CCCBDB List of Species with completed calculations

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List of which calculations are completed at CID /6-311G*

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count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
12	He	Helium atom
13	He^-	Helium atom anion	²S	K_h
14	He⁺	Helium atom cation	²S	K_h
15	HeH⁺	Helium hydride cation	¹Σ	C_∞v
16	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
17	Li	Lithium atom	²S	K_h
18	Li^-	Lithium atom anion	¹S	K_h
19	Li⁺	Lithium atom cation	¹S	K_h
20	Na	Sodium atom	²S	K_h
21	Na^-	Sodium atom anion	¹S	K_h
22	Na⁺	Sodium atom cation	¹S	K_h
23	K	Potassium atom	²S	K_h
24	K^-	Potassium atom anion	¹S	K_h
25	K⁺	Potassium atom cation	¹S	K_h
26	Cu	Copper atom	²S	K_h
27	Cu^-	Copper atom anion	¹S	K_h
28	Cu⁺	Copper atom cation	¹S	K_h
29	LiH	Lithium Hydride	¹Σ	C_∞v
30	LiH^-	lithium hydride anion	²Σ	C_∞v
31	LiH⁺	lithium hydride cation	²Σ	C_∞v
32	NaH	sodium hydride	¹Σ	C_∞v
33	NaH^-	sodium hydride anion	²Σ	C_∞v
34	NaH⁺	sodium hydride cation	²Σ	C_∞v
35	KH	Potassium hydride	¹Σ	C_∞v
36	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
37	CuH	Copper monohydride	¹Σ	C_∞v
38	Be	Beryllium atom	¹S	K_h
39	Be^-	Beryllium atom anion	²P	K_h
40	Be⁺	Beryllium atom cation	²S	K_h
41	Mg	Magnesium atom	¹S	K_h
42	Mg^-	Magnesium atom anion	²P	K_h
43	Mg⁺	Magnesium atom cation	²S	K_h
44	Ca^-	Calcium atom anion	²D	K_h
45	Ca⁺	Calcium atom cation	²S	K_h
46	Zn	Zinc atom	¹S	K_h
47	BeH	beryllium monohydride	²Σ	C_∞v
48	BeH^-	berylium monohydride anion	¹Σ	C_∞v
49	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
50	MgH	magnesium monohydride	²Σ	C_∞v
51	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
52	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
53	CaH	Calcium monohydride	²Σ	C_∞v
54	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
55	TiH	Titanium monohydride	⁴Φ	C_∞v
56	ZnH	Zinc monohydride	²Σ	C_∞v
57	ZnH⁺	Zinc, protonated
58	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
59	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
60	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
61	BeH₂⁺	Beryllium dihydride cation
62	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
63	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
64	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
65	B	Boron atom	²P	K_h
66	B	Boron atom	⁴P	K_h
67	B^-	Boron atom anion	³P	K_h
68	B⁺	Boron atom cation	¹S	K_h
69	Al	Aluminum atom	²P	K_h
70	Al^-	Aluminum atom anion	³P	K_h
71	Al⁺	Aluminum atom cation	¹S	K_h
72	Sc	Scandium atom	²D	K_h
73	Sc⁺	Scandium cation	³D	K_h
74	Ga	Gallium atom	²P
75	Ga^-	Gallium atom anion	³P	O_h
76	Ga⁺	Gallium atom cation	¹S
77	BH	Boron monohydride	¹Σ	C_∞v
78	BH	Boron monohydride	³Π	C_∞v
79	BH^-	boron monohydride anion	²Π	C_∞v
80	BH^-	boron monohydride anion	⁴Σ	C_∞v
81	BH⁺	boron monohydride cation	²Σ	C_∞v
82	AlH	aluminum monohydride	¹Σ	C_∞v
83	AlH^-	aluminum monohydride anion	²Π	C_∞v
84	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
85	ScH	Scandium monohydride	¹Σ	C_∞v
86	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
87	GaH	Gallium monohydride	¹Σ	C_∞v
88	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
89	BH₂	boron dihydride	²A₁	C_2v
90	BH₂^-	boron dihydride anion	³B₁	C_2v
91	BH₂^-	boron dihydride anion	¹A₁	C_2v
92	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
93	AlH₂	aluminum dihydride	²A₁	C_2v
94	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
95	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
96	BH₃	boron trihydride	¹A₁^'	D_3h
97	BH₃^-	boron trihydride anion	²A₂^"	D_3h
98	BH₃⁺	boron trihydride cation	²E^'	D_3h
99	BH₃⁺	boron trihydride cation	²B₂	C_2v
100	BH₃⁺	boron trihydride cation		C_2v
101	AlH₃	aluminum trihydride	¹A₁^'	D_3h
102	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
103	AlH₃^-	aluminum trihydride anion		C_3v
104	AlH₃⁺	aluminum trihydride cation	²E	D_3h
105	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
106	ScH₃	Scandium trihydride	¹A₁^'	D_3h
107	ScH₃	Scandium trihydride	¹A₁	C_3v
108	GaH₃	Gallium trihydride	¹A₁^'	D_3h
109	BH₄	borohydride	²B₂	C_2v
110	BH₄^-	borohydride anion	¹A₁	T_d
111	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
112	C	Carbon atom	³P₀	K_h
113	C	Carbon atom	³P₁	K_h
114	C^-	Carbon atom anion	⁴S	K_h
115	C^-	Carbon atom anion	²D	K_h
116	C⁺	Carbon atom cation	²P	K_h
117	Si	Silicon atom	³P	K_h
118	Si	Silicon atom	¹S	K_h
119	Si^-	Silicon atom anion	⁴S	K_h
120	Si⁺	Silicon atom cation	²P	K_h
121	Ti	Titanium atom	³F	K_h
122	Ge	Germanium atom	³P	K_h
123	Ge^-	Germanium anion	⁴S	K_h
124	Ge⁺	Germanium cation	²P	K_h
125	CH	Methylidyne	²Π_1/2	C_∞v
126	CH	Methylidyne	⁴Σ^-	C_∞v
127	CH^-	methylidyne anion	³Σ	C_∞v
128	CH⁺	Methylidyne cation	¹Σ	C_∞v
129	SiH	Silylidyne	²Π	C_∞v
130	SiH^-	silicon monohydride anion	³Σ	C_∞v
131	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
132	GeH	germylidene	²Π	C_∞v
133	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
134	CH₂	Methylene	³B₁	C_2v
135	CH₂	Methylene	³Σ_G	D_∞h
136	CH₂	Methylene	¹A₁	C_2v
137	CH₂^-	methylene anion	²B₁	C_2v
138	CH₂⁺	methylene cation	²A₁	C_2v
139	CH₂⁺	methylene cation	²Π	D_∞h
140	SiH₂	silicon dihydride	¹A₁	C_2v
141	SiH₂	silicon dihydride	³B₁	C_2v
142	SiH₂^-	silicon dihydride anion	²B₁	C_2v
143	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
144	GeH₂	germylene	¹A₁	C_2v
145	GeH₂^-	germylene anion	²B₁	C_2v
146	CH₃	Methyl radical	²A₁	D_3h
147	CH₃^-	methyl anion	¹A₁	C_3v
148	CH₃⁺	methyl cation	¹A₁^'	D_3h
149	SiH₃	Silyl radical	²A₁	C_3v
150	SiH₃^-	Silyl anion	¹A₁	C_3v
151	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
152	GeH₃	Germyl radical	²A₁	C_3v
153	GeH₃⁺	germyl cation	¹A₁^'	D_3h
154	CD₄	methane-d4	¹A₁	T_d
155	CH₂D₂	methane-d2	¹A₁	C_2v
156	CH₃D	methane-d	¹A₁	C_3v
157	CH₄	Methane	¹A₁	T_d
158	CH₄^-	Methane anion	²A₁	T_d
159	CH₄^-	Methane anion	²A₁	C_3v
160	CH₄⁺	Methane cation	²B₁	C_2v
161	CH₄⁺	Methane cation	²T₂	T_d
162	CH₄⁺	Methane cation	²B₂	D_2d
163	CHD₃	methane-d3	¹A₁	C_3v
164	SiH₂D₂	silane-d2
165	SiH₄	Silane	¹A₁	T_d
166	GeH₄	Germane	¹A₁	T_d
167	SiH₅⁺	Silane, protonated
168	N	Nitrogen atom	⁴S	K_h
169	N^-	Nitrogen atom anion	³S	K_h
170	N⁺	Nitrogen atom cation	³P	K_h
171	P	Phosphorus atom	⁴S	K_h
172	P^-	Phosphorus atom anion	³P	K_h
173	P⁺	Phosphorus atom cation	³P	K_h
174	V	Vanadium atom	⁴F	K_h
175	V⁺	Vanadium atom cation	⁵D	K_h
176	As	Arsenic atomic	⁴S	K_h
177	As^-	Arsenic anion	³P	K_h
178	As⁺	Arsenic cation	³P	K_h
179	NH	Imidogen	³Σ^-	C_∞v
180	NH	Imidogen	¹Σ⁺	C_∞v
181	NH^-	Imidogen anion	²Π	C_∞v
182	NH⁺	imidogen cation	²Π	C_∞v
183	PH	phosphorus monohydride	³Σ^-	C_∞v
184	PH	phosphorus monohydride	¹Δ	C_∞v
185	PH^-	phosphorus monohydride anion	²Π	C_∞v
186	PH⁺	phosphorus monohydride cation	²Π	C_∞v
187	AsH	Arsenic monohydride	³Σ	C_∞v
188	AsH	Arsenic monohydride	¹Σ	C_∞v
189	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
190	ND₂	Amidogen-d2	²B₁	C_2v
191	NH₂	Amino radical	²B₁	C_2v
192	NH₂^-	amino anion	¹A₁	C_2v
193	NH₂⁺	Amino cation	³B₁	C_2v
194	NH₂⁺	Amino cation	¹A₁	C_2v
195	PH₂	Phosphino radical	²B₁	C_2v
196	PH₂^-	Phosphino anion	¹A₁	C_2v
197	PH₂⁺	Phosphino cation	¹A₁	C_2v
198	AsH₂	Arsenic dihydride	²A₁	C_2v
199	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
200	ND₃	Ammonia-d3	¹A₁	C_3v
201	NH₃	Ammonia	¹A₁	C_3v
202	NH₃^-	Ammonia anion	²A₁	C_3v
203	NH₃⁺	ammonia cation	²A₂^"	D_3h
204	PH₃	Phosphine	¹A₁	C_3v
205	PH₃⁺	Phosphine cation	²A₁	C_3v
206	AsH₃	Arsine	¹A₁	C_3v
207	AsH₃⁺	Arsine cation	²A₁	C_3v
208	AsH₄⁺	Arsonium
209	NH₄	Ammonium radical
210	NH₄⁺	ammonium cation	¹A₁	T_d
211	PH₄	Phosphoranyl radical
212	PH₄⁺	phosphonium cation
213	O	Oxygen atom	³S	K_h
214	O^-	Oxygen atom anion	²P	K_h
215	O⁺	Oxygen atom cation	⁴S	K_h
216	S	Sulfur atom	³P	K_h
217	S	Sulfur atom
218	S^-	Sulfur atom anion	²P	K_h
219	S⁺	Sulfur atom cation	⁴S	K_h
220	Se	Selenium atom	³P	K_h
221	Se^-	Selenium atom anion	²P	K_h
222	Se⁺	Selenium atom cation	⁴S	K_h
223	DO	Hydroxyl-d	²Π	C_∞v
224	OH	Hydroxyl radical	²Π	C_∞v
225	OH^-	hydroxide anion	¹Σ	C_∞v
226	OH⁺	hydoxyl cation	³Σ	C_∞v
227	OH⁺	hydoxyl cation	¹Σ	C_∞v
228	DS	Mercapto-d	²Π	C_∞v
229	HS	Mercapto radical	²Π	C_∞v
230	HS^-	mercapto anion	¹Σ	C_∞v
231	HS⁺	sulfur monohydride cation	³Σ	C_∞v
232	CrH	Chromium hydride	⁶Σ	C_∞v
233	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
234	HSe	Selenium monohydride	²Π	C_∞v
235	HSe^-	selenium monohydride anion	¹Σ	C_∞v
236	HSe⁺	selenium monohydride cation	³Σ	C_∞v
237	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
238	D₂O	Deuterium oxide	¹A₁	C_2v
239	H₂O	Water	¹A₁	C_2v
240	H₂O^-	water anion	²A₁	C_2v
241	H₂O^-	water anion	²A^'	C_s
242	H₂O⁺	water cation	²B₁	C_2v
243	HDO	Water-d1	¹A₁	C_2v
244	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
245	H₂S	Hydrogen sulfide	¹A₁	C_2v
246	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
247	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
248	H₂Se	Hydrogen selenide	¹A₁	C_2v
249	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
250	H₃O⁺	hydronium cation	¹A₁	C_3v
251	H₃S⁺	Sulfonium cation	¹A₁	C_3v
252	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
253	F	Fluorine atom	²P	K_h
254	F^-	Fluorine atom anion	¹S	K_h
255	F⁺	Fluorine atom cation	³S	K_h
256	F⁺	Fluorine atom cation	¹D	K_h
257	Cl	Chlorine atom	²P	K_h
258	Cl^-	Chlorine atom anion	¹S	K_h
259	Cl⁺	Chlorine atom cation	³P	K_h
260	Cl⁺	Chlorine atom cation	¹D	K_h
261	Br	Bromine atom	²P	K_h
262	Br^-	Bromine atom anion	¹S	K_h
263	Br⁺	Bromine atom cation	³P	K_h
264	I	Iodine atom	²P	K_h
265	DF	Hydrofluoric acid-d	¹Σ	C_∞v
266	HF	Hydrogen fluoride	¹Σ	C_∞v
267	HF^-	hydrogen fluoride anion	²Σ	C_∞v
268	HF⁺	hydrogen fluoride cation	²Π	C_∞v
269	DCl	Hydrochloric acid-d	¹Σ	C_∞v
270	HCl	Hydrogen chloride	¹Σ	C_∞v
271	HCl^-	hydrogen chloride anion	²Σ	C_∞v
272	HCl⁺	hydrogen chloride cation	²Π	C_∞v
273	HBr	hydrogen bromide	¹Σ	C_∞v
274	HBr^-	hydrogen bromide anion	²Σ	C_∞v
275	HBr⁺	hydrogen bromide cation	²Π	C_∞v
276	HI	Hydrogen iodide	¹Σ	C_∞v
277	HI⁺	Hydrogen iodide cation
278	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
279	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
280	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
281	H₂I⁺	Iodonium
282	Ne	Neon atom	¹S	K_h
283	Ne	Neon atom
284	Ne^-	Neon atom anion	²S	K_h
285	Ne⁺	Neon atom cation	²P	K_h
286	Ar	Argon atom	¹S	K_h
287	Ar^-	Argon atom anion	²S	K_h
288	Ar⁺	Argon atom cation	²P	K_h
289	Kr	Krypton atom	¹S	K_h
290	Kr⁺	Krypton cation	²P	K_h
291	HeLi⁺	Helium Lithium cation
292	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
293	ArH⁺	Argon hydride cation	¹Σ	C_∞v
294	KrH⁺	Protonated Krypton	¹Σ	C_∞v
295	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
296	Li₂	Lithium diatomic	¹Σ_g	D_∞v
297	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
298	NaLi	lithium sodium	¹Σ	C_∞v
299	NaLi^-	lithium sodium anion	²Σ	C_∞v
300	NaLi⁺	lithium sodium cation	²Σ	C_∞v
301	LiK	Lithium Potassium	¹Σ	C_∞v
302	Na₂	Sodium diatomic	¹Σ_g	D_∞h
303	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
304	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
305	NaK	Sodium Potassium	¹Σ	C_∞v
306	NaK⁺	Sodium Potassium diatomic cation		1
307	K₂	Potassium diatomic	¹Σ_g	D_∞h
308	Cu₂	Copper diatomic	¹Σ_g	D_∞h
309	LiBe	Lithium Beryllium	²Σ	C_∞v
310	LiMg	Lithium magnesium	²Σ	C_∞v
311	NaBe	Sodium Beryllium	²Σ	C_∞v
312	NaMg	Sodium Magnesium	²Σ	C_∞v
313	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
314	Be₂	Beryllium diatomic	³Π_g	D_∞h
315	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
316	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
317	BeMg	Beryllium Magnesium	¹Σ	C_∞v
318	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
319	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
320	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
321	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
322	LiB	Lithium boride	³Π	C_∞v
323	LiAl	Lithium Aluminum
324	NaAl	Sodium aluminum	¹Σ	C_∞v
325	BeB	Beryllium monoboride	²Π	C_∞v
326	B₂	Boron diatomic	³Σ_g	D_∞h
327	B₂	Boron diatomic	¹Σ_g	D_∞h
328	B₂	Boron diatomic	⁵Σ_u	D_∞h
329	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
330	B₂⁺	Boron diatomic cation	²Π	D_∞h
331	BAl	Boron Aluminum	³Σ	C_∞v
332	Al₂	Aluminum diatomic	³Σ_g	D_∞h
333	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
334	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
335	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
336	BGa	Boron Gallium	³Σ	C_∞v
337	AlGa	Aluminum Gallium	³Σ	C_∞v
338	AlGa	Aluminum Gallium	¹Σ	C_∞v
339	Ga₂	Gallium diatomic	³P_iu
340	HBBH	Diborane(2)	³Σ_G	D_∞h
341	LiBH₄	Lithium borohydride	¹A₁	C_3v
342	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
343	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
344	B₂H₆	Diborane	¹A_g	D_2h
345	B₂H₆⁺	Diborane cation
346	Al₂H₆	dialane	¹A_G	D_2h
347	Ga₂H₆	digallane	¹A_G	D_2h
348	LiC	Lithium Carbide	⁴Σ	C_∞v
349	BeC	Beryllium Carbide	³Σ^-	C_∞v
350	BeC	Beryllium Carbide
351	CaC	Calcium monocarbide
352	BC	boron monocarbide	⁴Σ^-	C_∞v
353	BC	boron monocarbide	²Π	C_∞v
354	BC^-	boron monocarbide anion	³Π_u	C_∞v
355	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
356	BC⁺	boron monocarbide cation	¹Σ	C_∞v
357	AlC	Aluminum carbide	⁴Σ	C_∞v
358	BSi	Boron silicide	⁴Σ	C_∞v
359	BSi	Boron silicide	²Σ	C_∞v
360	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
361	C₂	Carbon diatomic	³Π_u	D_∞h
362	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
363	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
364	C₂⁺	carbon diatomic cation	²Π	D_∞h
365	SiC	silicon monocarbide	³Σ	C_∞v
366	SiC	silicon monocarbide	¹Σ	C_∞v
367	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
368	SiC⁺	silicon monocarbide cation	²Π	C_∞v
369	Si₂	Silicon diatomic	³Σ_g	D_∞h
370	Si₂	Silicon diatomic	¹Σ_g	D_∞h
371	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
372	Si₂⁺	silcon diatomic cation	²Π	D_∞h
373	GeC	Germanium monocarbide	¹Σ	C_∞v
374	GeC	Germanium monocarbide
375	SiGe	Silicon Germanium
376	Ge₂	Germanium diatomic	³Σ_g	D_∞h
377	C₂H	Ethynyl radical	²Σ	C_∞v
378	C₂H^-	Ethynyl anion	¹Σ	C_∞v
379	C₂H⁺	Ethynyl cation	³Π	C_∞v
380	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
381	ZnCH₂	Zinc methylene	³B₁	C_2v
382	ZnCH₂	Zinc methylene	¹A₁	C_2v
383	ZnCH₂	Zinc methylene	¹A^'	C_s
384	C₂H₂	Acetylene	¹Σ_g	D_∞h
385	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
386	C₂H₂⁺	acetylene cation
387	CCH₂	vinylidene	¹A₁	C_2v
388	CCH₂	vinylidene	³B₂	C_2v
389	H₂CC^-	vinylidene anion
390	HCCH^-	acetylene anion
391	HCCH^-	acetylene anion
392	Si₂H₂	disilyne
393	Si₂H₂	disilyne
394	Si₂H₂	disilyne
395	Si₂H₂	disilyne
396	CH₃Li	methyl lithium	¹A₁	C_3v
397	CuCH₃	monomethyl copper	¹A₁	C_3v
398	ZnCH₃	Zinc monomethyl	²A₁	C_3v
399	CH₂BH	methyleneborane	¹A₁	C_2v
400	C₂H₃	vinyl	²A^'	C_s
401	C₂H₃^-	vinyl anion	¹A^'	C_s
402	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
403	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
404	C₂H₄	Ethylene	¹A_g	D_2h
405	C₂H₄^-	Ethylene anion	²B_2g	D_2h
406	C₂H₄^-	Ethylene anion	²A_g	C_2h
407	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
408	C₂H₄⁺	Ethylene cation	²B₃	D₂
409	CH₃CH	methylmethylene	³A^"	C_s
410	CH₂SiH₂	silaethylene	¹A₁	C_2v
411	Si₂H₄	Disilene
412	Si₂H₄	Disilene
413	Si₂H₄	Disilene
414	CH₃BH₂	methylborane	¹A^'	C_s
415	C₂H₅	Ethyl radical	²A^'	C_s
416	C₂H₅^-	Ethyl anion	¹A^'	C_s
417	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
418	C₂H₆	Ethane	¹A_1g	D_3d
419	C₂H₆	Ethane	¹A₁^'	D_3h
420	C₂H₆⁺	ethane cation	²B_g	C_2h
421	C₂H₆⁺	ethane cation	²A_g	C_i
422	CH₃SiH₃	methyl silane	¹A₁	C₃
423	Si₂H₆	disilane	¹E_u	D_3d
424	GeH₃CH₃	methyl germane	¹A₁	C_3v
425	C₂H₇⁺	Ethane, protonated	¹A	C₂
426	LiN	Lithium Nitride	³Σ	C_∞v
427	LiN	Lithium Nitride	¹Σ	C_∞v
428	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
429	LiP	Lithium monophosphide
430	LiP	Lithium monophosphide
431	BeN	Beryllium mononitride	⁴Σ	C_∞v
432	BeN	Beryllium mononitride	²Π	C_∞v
433	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
434	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
435	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
436	MgN	Magnesium Nitride
437	MgN	Magnesium Nitride
438	BN^-	boron nitride anion	²Σ	C_∞v
439	AlN^-	aluminum mononitride anion	²Σ	C_∞v
440	AlN⁺	aluminum mononitride cation	²Π	C_∞v
441	BP	Boron monophosphide	³Π	C_∞v
442	BP	Boron monophosphide	¹Σ	C_∞v
443	AlP	Aluminum monophosphide	³Σ	C_∞v
444	AlP	Aluminum monophosphide	³Π	C_∞v
445	AlP	Aluminum monophosphide	¹Σ	C_∞v
446	GaN	Gallium mononitride	³Π	C_∞v
447	GaN	Gallium mononitride	¹Σ	C_∞v
448	GaP	Gallium monophosphide	³Σ	C_∞v
449	GaP	Gallium monophosphide	¹Σ	C_∞v
450	GaAs	Gallium arsenide	³Π
451	GaAs	Gallium arsenide	¹Σ
452	BN	boron nitride	³Π	C_∞v
453	BN	boron nitride	¹Σ	C_∞v
454	BN⁺	boron nitride cation	²Π	C_∞v
455	AlN	Aluminum nitride	³Π_i	C_∞v
456	AlN	Aluminum nitride	¹Σ	C_∞v
457	CN	Cyano radical	²Σ	C_∞v
458	CN^-	cyanide anion	¹Σ	C_∞v
459	CN⁺	Cyano cation	¹Σ	C_∞v
460	CP	Carbon monophosphide	²Σ	C_∞v
461	CP^-	carbon monophosphide anion	¹Σ	C_∞v
462	CP⁺	carbon monophosphide cation	³Σ	C_∞v
463	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
464	SiN	Silicon nitride	²Σ	C_∞v
465	SiN^-	silicon mononitride anion	¹Σ	C_∞v
466	SiN⁺	silicon mononitride cation	³Π	C_∞v
467	SiP	Silicon monophosphide	²Π	C_∞v
468	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
469	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
470	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
471	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
472	N₂	Nitrogen diatomic
473	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
474	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
475	PN	Phosphorus mononitride	¹Σ	C_∞v
476	PN^-	phosphorus nitride anion	²Π	C_∞v
477	PN⁺	phosphorus nitride cation	²Π	C_∞v
478	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
479	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
480	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
481	AsN	Arsenic mononitride	¹Σ	C_∞v
482	AsP	Arsenic monophosphide	¹Σ	C_∞v
483	As₂	Arsenic diatomic	¹Σ_g	D_∞h
484	HNB	hydrogen nitrogen boron	²Σ	C_∞v
485	HNC	hydrogen isocyanide	¹Σ	C_∞v
486	HCN	Hydrogen cyanide	¹Σ	C_∞v
487	HCN^-	Hydrogen cyanide anion	²A^'	C_s
488	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
489	HNC⁺	hydrogen isocyanide cation
490	HCP	Phosphaethyne	¹Σ	C_∞v
491	HCP⁺	Phosphaethyne cation
492	NNH	Dinitrogen monohydride	²A^'	C_s
493	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
494	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
495	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
496	LiNH₂	lithium amide
497	HBNH	Boranimine	¹Σ	C_∞v
498	CNH₂	Aminomethylidyne radical	²B₂	C_2v
499	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
500	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

Helium atom

He^-

Helium atom anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Potassium atom

²S

K_h

K^-

Potassium atom anion

¹S

K_h

K⁺

Potassium atom cation

¹S

K_h

Copper atom

²S

K_h

Cu^-

Copper atom anion

¹S

K_h

Cu⁺

Copper atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

Zinc atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH

Zinc monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹Σ_g

D_∞h

ZnH₂

Zinc hydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH

aluminum monohydride

¹Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

AlH₂

aluminum dihydride

²A₁

C_2v

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃^-

boron trihydride anion

²A₂^"

D_3h

BH₃⁺

boron trihydride cation

²E^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

100

BH₃⁺

boron trihydride cation

C_2v

101

AlH₃

aluminum trihydride

¹A₁^'

D_3h

102

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

103

AlH₃^-

aluminum trihydride anion

C_3v

104

AlH₃⁺

aluminum trihydride cation

²E

D_3h

105

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

106

ScH₃

Scandium trihydride

¹A₁^'

D_3h

107

ScH₃

Scandium trihydride

¹A₁

C_3v

108

GaH₃

Gallium trihydride

¹A₁^'

D_3h

109

BH₄

borohydride

²B₂

C_2v

110

BH₄^-

borohydride anion

¹A₁

T_d

111

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

112

Carbon atom

³P₀

K_h

113

Carbon atom

³P₁

K_h

114

C^-

Carbon atom anion

⁴S

K_h

115

C^-

Carbon atom anion

²D

K_h

116

C⁺

Carbon atom cation

²P

K_h

117

Silicon atom

³P

K_h

118

Silicon atom

¹S

K_h

119

Si^-

Silicon atom anion

⁴S

K_h

120

Si⁺

Silicon atom cation

²P

K_h

121

Titanium atom

³F

K_h

122

Germanium atom

³P

K_h

123

Ge^-

Germanium anion

⁴S

K_h

124

Ge⁺

Germanium cation

²P

K_h

125

Methylidyne

²Π_1/2

C_∞v

126

Methylidyne

⁴Σ^-

C_∞v

127

CH^-

methylidyne anion

³Σ

C_∞v

128

CH⁺

Methylidyne cation

¹Σ

C_∞v

129

SiH

Silylidyne

²Π

C_∞v

130

SiH^-

silicon monohydride anion

³Σ

C_∞v

131

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

132

GeH

germylidene

²Π

C_∞v

133

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

134

CH₂

Methylene

³B₁

C_2v

135

CH₂

Methylene

³Σ_G

D_∞h

136

CH₂

Methylene

¹A₁

C_2v

137

CH₂^-

methylene anion

²B₁

C_2v

138

CH₂⁺

methylene cation

²A₁

C_2v

139

CH₂⁺

methylene cation

²Π

D_∞h

140

SiH₂

silicon dihydride

¹A₁

C_2v

141

SiH₂

silicon dihydride

³B₁

C_2v

142

SiH₂^-

silicon dihydride anion

²B₁

C_2v

143

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

144

GeH₂

germylene

¹A₁

C_2v

145

GeH₂^-

germylene anion

²B₁

C_2v

146

CH₃

Methyl radical

²A₁

D_3h

147

CH₃^-

methyl anion

¹A₁

C_3v

148

CH₃⁺

methyl cation

¹A₁^'

D_3h

149

SiH₃

Silyl radical

²A₁

C_3v

150

SiH₃^-

Silyl anion

¹A₁

C_3v

151

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

152

GeH₃

Germyl radical

²A₁

C_3v

153

GeH₃⁺

germyl cation

¹A₁^'

D_3h

154

CD₄

methane-d4

¹A₁

T_d

155

CH₂D₂

methane-d2

¹A₁

C_2v

156

CH₃D

methane-d

¹A₁

C_3v

157

CH₄

Methane

¹A₁

T_d

158

CH₄^-

Methane anion

²A₁

T_d

159

CH₄^-

Methane anion

²A₁

C_3v

160

CH₄⁺

Methane cation

²B₁

C_2v

161

CH₄⁺

Methane cation

²T₂

T_d

162

CH₄⁺

Methane cation

²B₂

D_2d

163

CHD₃

methane-d3

¹A₁

C_3v

164

SiH₂D₂

silane-d2

165

SiH₄

Silane

¹A₁

T_d

166

GeH₄

Germane

¹A₁

T_d

167

SiH₅⁺

Silane, protonated

168

Nitrogen atom

⁴S

K_h

169

N^-

Nitrogen atom anion

³S

K_h

170

N⁺

Nitrogen atom cation

³P

K_h

171

Phosphorus atom

⁴S

K_h

172

P^-

Phosphorus atom anion

³P

K_h

173

P⁺

Phosphorus atom cation

³P

K_h

174

Vanadium atom

⁴F

K_h

175

V⁺

Vanadium atom cation

⁵D

K_h

176

Arsenic atomic

⁴S

K_h

177

As^-

Arsenic anion

³P

K_h

178

As⁺

Arsenic cation

³P

K_h

179

Imidogen

³Σ^-

C_∞v

180

Imidogen

¹Σ⁺

C_∞v

181

NH^-

Imidogen anion

²Π

C_∞v

182

NH⁺

imidogen cation

²Π

C_∞v

183

phosphorus monohydride

³Σ^-

C_∞v

184

phosphorus monohydride

¹Δ

C_∞v

185

PH^-

phosphorus monohydride anion

²Π

C_∞v

186

PH⁺

phosphorus monohydride cation

²Π

C_∞v

187

AsH

Arsenic monohydride

³Σ

C_∞v

188

AsH

Arsenic monohydride

¹Σ

C_∞v

189

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

190

ND₂

Amidogen-d2

²B₁

C_2v

191

NH₂

Amino radical

²B₁

C_2v

192

NH₂^-

amino anion

¹A₁

C_2v

193

NH₂⁺

Amino cation

³B₁

C_2v

194

NH₂⁺

Amino cation

¹A₁

C_2v

195

PH₂

Phosphino radical

²B₁

C_2v

196

PH₂^-

Phosphino anion

¹A₁

C_2v

197

PH₂⁺

Phosphino cation

¹A₁

C_2v

198

AsH₂

Arsenic dihydride

²A₁

C_2v

199

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

200

ND₃

Ammonia-d3

¹A₁

C_3v

201

NH₃

Ammonia

¹A₁

C_3v

202

NH₃^-

Ammonia anion

²A₁

C_3v

203

NH₃⁺

ammonia cation

²A₂^"

D_3h

204

PH₃

Phosphine

¹A₁

C_3v

205

PH₃⁺

Phosphine cation

²A₁

C_3v

206

AsH₃

Arsine

¹A₁

C_3v

207

AsH₃⁺

Arsine cation

²A₁

C_3v

208

AsH₄⁺

Arsonium

209

NH₄

Ammonium radical

210

NH₄⁺

ammonium cation

¹A₁

T_d

211

PH₄

Phosphoranyl radical

212

PH₄⁺

phosphonium cation

213

Oxygen atom

³S

K_h

214

O^-

Oxygen atom anion

²P

K_h

215

O⁺

Oxygen atom cation

⁴S

K_h

216

Sulfur atom

³P

K_h

217

Sulfur atom

218

S^-

Sulfur atom anion

²P

K_h

219

S⁺

Sulfur atom cation

⁴S

K_h

220

Selenium atom

³P

K_h

221

Se^-

Selenium atom anion

²P

K_h

222

Se⁺

Selenium atom cation

⁴S

K_h

223

Hydroxyl-d

²Π

C_∞v

224

Hydroxyl radical

²Π

C_∞v

225

OH^-

hydroxide anion

¹Σ

C_∞v

226

OH⁺

hydoxyl cation

³Σ

C_∞v

227

OH⁺

hydoxyl cation

¹Σ

C_∞v

228

Mercapto-d

²Π

C_∞v

229

Mercapto radical

²Π

C_∞v

230

HS^-

mercapto anion

¹Σ

C_∞v

231

HS⁺

sulfur monohydride cation

³Σ

C_∞v

232

CrH

Chromium hydride

⁶Σ

C_∞v

233

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

234

HSe

Selenium monohydride

²Π

C_∞v

235

HSe^-

selenium monohydride anion

¹Σ

C_∞v

236

HSe⁺

selenium monohydride cation

³Σ

C_∞v

237

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

238

D₂O

Deuterium oxide

¹A₁

C_2v

239

H₂O

Water

¹A₁

C_2v

240

H₂O^-

water anion

²A₁

C_2v

241

H₂O^-

water anion

²A^'

C_s

242

H₂O⁺

water cation

²B₁

C_2v

243

HDO

Water-d1

¹A₁

C_2v

244

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

245

H₂S

Hydrogen sulfide

¹A₁

C_2v

246

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

247

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

248

H₂Se

Hydrogen selenide

¹A₁

C_2v

249

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

250

H₃O⁺

hydronium cation

¹A₁

C_3v

251

H₃S⁺

Sulfonium cation

¹A₁

C_3v

252

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

253

Fluorine atom

²P

K_h

254

F^-

Fluorine atom anion

¹S

K_h

255

F⁺

Fluorine atom cation

³S

K_h

256

F⁺

Fluorine atom cation

¹D

K_h

257

Chlorine atom

²P

K_h

258

Cl^-

Chlorine atom anion

¹S

K_h

259

Cl⁺

Chlorine atom cation

³P

K_h

260

Cl⁺

Chlorine atom cation

¹D

K_h

261

Bromine atom

²P

K_h

262

Br^-

Bromine atom anion

¹S

K_h

263

Br⁺

Bromine atom cation

³P

K_h

264

Iodine atom

²P

K_h

265

Hydrofluoric acid-d

¹Σ

C_∞v

266

Hydrogen fluoride

¹Σ

C_∞v

267

HF^-

hydrogen fluoride anion

²Σ

C_∞v

268

HF⁺

hydrogen fluoride cation

²Π

C_∞v

269

DCl

Hydrochloric acid-d

¹Σ

C_∞v

270

HCl

Hydrogen chloride

¹Σ

C_∞v

271

HCl^-

hydrogen chloride anion

²Σ

C_∞v

272

HCl⁺

hydrogen chloride cation

²Π

C_∞v

273

HBr

hydrogen bromide

¹Σ

C_∞v

274

HBr^-

hydrogen bromide anion

²Σ

C_∞v

275

HBr⁺

hydrogen bromide cation

²Π

C_∞v

276

Hydrogen iodide

¹Σ

C_∞v

277

HI⁺

Hydrogen iodide cation

278

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

279

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

280

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

281

H₂I⁺

Iodonium

282

Neon atom

¹S

K_h

283

Neon atom

284

Ne^-

Neon atom anion

²S

K_h

285

Ne⁺

Neon atom cation

²P

K_h

286

Argon atom

¹S

K_h

287

Ar^-

Argon atom anion

²S

K_h

288

Ar⁺

Argon atom cation

²P

K_h

289

Krypton atom

¹S

K_h

290

Kr⁺

Krypton cation

²P

K_h

291

HeLi⁺

Helium Lithium cation

292

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

293

ArH⁺

Argon hydride cation

¹Σ

C_∞v

294

KrH⁺

Protonated Krypton

¹Σ

C_∞v

295

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

296

Li₂

Lithium diatomic

¹Σ_g

D_∞v

297

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

298

NaLi

lithium sodium

¹Σ

C_∞v

299

NaLi^-

lithium sodium anion

²Σ

C_∞v

300

NaLi⁺

lithium sodium cation

²Σ

C_∞v

301

LiK

Lithium Potassium

¹Σ

C_∞v

302

Na₂

Sodium diatomic

¹Σ_g

D_∞h

303

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

304

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

305

NaK

Sodium Potassium

¹Σ

C_∞v

306

NaK⁺

Sodium Potassium diatomic cation

307

K₂

Potassium diatomic

¹Σ_g

D_∞h

308

Cu₂

Copper diatomic

¹Σ_g

D_∞h

309

LiBe

Lithium Beryllium

²Σ

C_∞v

310

LiMg

Lithium magnesium

²Σ

C_∞v

311

NaBe

Sodium Beryllium

²Σ

C_∞v

312

NaMg

Sodium Magnesium

²Σ

C_∞v

313

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

314

Be₂

Beryllium diatomic

³Π_g

D_∞h

315

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

316

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

317

BeMg

Beryllium Magnesium

¹Σ

C_∞v

318

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

319

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

320

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

321

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

322

LiB

Lithium boride

³Π

C_∞v

323

LiAl

Lithium Aluminum

324

NaAl

Sodium aluminum

¹Σ

C_∞v

325

BeB

Beryllium monoboride

²Π

C_∞v

326

B₂

Boron diatomic

³Σ_g

D_∞h

327

B₂

Boron diatomic

¹Σ_g

D_∞h

328

B₂

Boron diatomic

⁵Σ_u

D_∞h

329

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

330

B₂⁺

Boron diatomic cation

²Π

D_∞h

331

BAl

Boron Aluminum

³Σ

C_∞v

332

Al₂

Aluminum diatomic

³Σ_g

D_∞h

333

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

334

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

335

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

336

BGa

Boron Gallium

³Σ

C_∞v

337

AlGa

Aluminum Gallium

³Σ

C_∞v

338

AlGa

Aluminum Gallium

¹Σ

C_∞v

339

Ga₂

Gallium diatomic

³P_iu

340

HBBH

Diborane(2)

³Σ_G

D_∞h

341

LiBH₄

Lithium borohydride

¹A₁

C_3v

342

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

343

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

344

B₂H₆

Diborane

¹A_g

D_2h

345

B₂H₆⁺

Diborane cation

346

Al₂H₆

dialane

¹A_G

D_2h

347

Ga₂H₆

digallane

¹A_G

D_2h

348

LiC

Lithium Carbide

⁴Σ

C_∞v

349

BeC

Beryllium Carbide

³Σ^-

C_∞v

350

BeC

Beryllium Carbide

351

CaC

Calcium monocarbide

352

boron monocarbide

⁴Σ^-

C_∞v

353

boron monocarbide

²Π

C_∞v

354

BC^-

boron monocarbide anion

³Π_u

C_∞v

355

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

356

BC⁺

boron monocarbide cation

¹Σ

C_∞v

357

AlC

Aluminum carbide

⁴Σ

C_∞v

358

BSi

Boron silicide

⁴Σ

C_∞v

359

BSi

Boron silicide

²Σ

C_∞v

360

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

361

C₂

Carbon diatomic

³Π_u

D_∞h

362

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

363

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

364

C₂⁺

carbon diatomic cation

²Π

D_∞h

365

SiC

silicon monocarbide

³Σ

C_∞v

366

SiC

silicon monocarbide

¹Σ

C_∞v

367

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

368

SiC⁺

silicon monocarbide cation

²Π

C_∞v

369

Si₂

Silicon diatomic

³Σ_g

D_∞h

370

Si₂

Silicon diatomic

¹Σ_g

D_∞h

371

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

372

Si₂⁺

silcon diatomic cation

²Π

D_∞h

373

GeC

Germanium monocarbide

¹Σ

C_∞v

374

GeC

Germanium monocarbide

375

SiGe

Silicon Germanium

376

Ge₂

Germanium diatomic

³Σ_g

D_∞h

377

C₂H

Ethynyl radical

²Σ

C_∞v

378

C₂H^-

Ethynyl anion

¹Σ

C_∞v

379

C₂H⁺

Ethynyl cation

³Π

C_∞v

380

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

381

ZnCH₂

Zinc methylene

³B₁

C_2v

382

ZnCH₂

Zinc methylene

¹A₁

C_2v

383

ZnCH₂

Zinc methylene

¹A^'

C_s

384

C₂H₂

Acetylene

¹Σ_g

D_∞h

385

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

386

C₂H₂⁺

acetylene cation

387

CCH₂

vinylidene

¹A₁

C_2v

388

CCH₂

vinylidene

³B₂

C_2v

389

H₂CC^-

vinylidene anion

390

HCCH^-

acetylene anion

391

HCCH^-

acetylene anion

392

Si₂H₂

disilyne

393

Si₂H₂

disilyne

394

Si₂H₂

disilyne

395

Si₂H₂

disilyne

396

CH₃Li

methyl lithium

¹A₁

C_3v

397

CuCH₃

monomethyl copper

¹A₁

C_3v

398

ZnCH₃

Zinc monomethyl

²A₁

C_3v

399

CH₂BH

methyleneborane

¹A₁

C_2v

400

C₂H₃

vinyl

²A^'

C_s

401

C₂H₃^-

vinyl anion

¹A^'

C_s

402

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

403

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

404

C₂H₄

Ethylene

¹A_g

D_2h

405

C₂H₄^-

Ethylene anion

²B_2g

D_2h

406

C₂H₄^-

Ethylene anion

²A_g

C_2h

407

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

408

C₂H₄⁺

Ethylene cation

²B₃

D₂

409

CH₃CH

methylmethylene

³A^"

C_s

410

CH₂SiH₂

silaethylene

¹A₁

C_2v

411

Si₂H₄

Disilene

412

Si₂H₄

Disilene

413

Si₂H₄

Disilene

414

CH₃BH₂

methylborane

¹A^'

C_s

415

C₂H₅

Ethyl radical

²A^'

C_s

416

C₂H₅^-

Ethyl anion

¹A^'

C_s

417

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

418

C₂H₆

Ethane

¹A_1g

D_3d

419

C₂H₆

Ethane

¹A₁^'

D_3h

420

C₂H₆⁺

ethane cation

²B_g

C_2h

421

C₂H₆⁺

ethane cation

²A_g

C_i

422

CH₃SiH₃

methyl silane

¹A₁

C₃

423

Si₂H₆

disilane

¹E_u

D_3d

424

GeH₃CH₃

methyl germane

¹A₁

C_3v

425

C₂H₇⁺

Ethane, protonated

¹A

C₂

426

LiN

Lithium Nitride

³Σ

C_∞v

427

LiN

Lithium Nitride

¹Σ

C_∞v

428

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

429

LiP

Lithium monophosphide

430

LiP

Lithium monophosphide

431

BeN

Beryllium mononitride

⁴Σ

C_∞v

432

BeN

Beryllium mononitride

²Π

C_∞v

433

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

434

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

435

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

436

MgN

Magnesium Nitride

437

MgN

Magnesium Nitride

438

BN^-

boron nitride anion

²Σ

C_∞v

439

AlN^-

aluminum mononitride anion

²Σ

C_∞v

440

AlN⁺

aluminum mononitride cation

²Π

C_∞v

441

Boron monophosphide

³Π

C_∞v

442

Boron monophosphide

¹Σ

C_∞v

443

AlP

Aluminum monophosphide

³Σ

C_∞v

444

AlP

Aluminum monophosphide

³Π

C_∞v

445

AlP

Aluminum monophosphide

¹Σ

C_∞v

446

GaN

Gallium mononitride

³Π

C_∞v

447

GaN

Gallium mononitride

¹Σ

C_∞v

448

GaP

Gallium monophosphide

³Σ

C_∞v

449

GaP

Gallium monophosphide

¹Σ

C_∞v

450

GaAs

Gallium arsenide

³Π

451

GaAs

Gallium arsenide

¹Σ

452

boron nitride

³Π

C_∞v

453

boron nitride

¹Σ

C_∞v

454

BN⁺

boron nitride cation

²Π

C_∞v

455

AlN

Aluminum nitride

³Π_i

C_∞v

456

AlN

Aluminum nitride

¹Σ

C_∞v

457

Cyano radical

²Σ

C_∞v

458

CN^-

cyanide anion

¹Σ

C_∞v

459

CN⁺

Cyano cation

¹Σ

C_∞v

460

Carbon monophosphide

²Σ

C_∞v

461

CP^-

carbon monophosphide anion

¹Σ

C_∞v

462

CP⁺

carbon monophosphide cation

³Σ

C_∞v

463

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

464

SiN

Silicon nitride

²Σ

C_∞v

465

SiN^-

silicon mononitride anion

¹Σ

C_∞v

466

SiN⁺

silicon mononitride cation

³Π

C_∞v

467

SiP

Silicon monophosphide

²Π

C_∞v

468

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

469

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

470

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

471

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

472

N₂

Nitrogen diatomic

473

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

474

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

475

Phosphorus mononitride

¹Σ

C_∞v

476

PN^-

phosphorus nitride anion

²Π

C_∞v

477

PN⁺

phosphorus nitride cation

²Π

C_∞v

478

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

479

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

480

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

481

AsN

Arsenic mononitride

¹Σ

C_∞v

482

AsP

Arsenic monophosphide

¹Σ

C_∞v

483

As₂

Arsenic diatomic

¹Σ_g

D_∞h

484

HNB

hydrogen nitrogen boron

²Σ

C_∞v

485

HNC

hydrogen isocyanide

¹Σ

C_∞v

486

HCN

Hydrogen cyanide

¹Σ

C_∞v

487

HCN^-

Hydrogen cyanide anion

²A^'

C_s

488

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

489

HNC⁺

hydrogen isocyanide cation

490

HCP

Phosphaethyne

¹Σ

C_∞v

491

HCP⁺

Phosphaethyne cation

492

NNH

Dinitrogen monohydride

²A^'

C_s

493

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

494

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

495

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

496

LiNH₂

lithium amide

497

HBNH

Boranimine

¹Σ

C_∞v

498

CNH₂

Aminomethylidyne radical

²B₂

C_2v

499

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

500

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

501

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

502

HCNH

methyleneazane

²A^'

CS cis

503

HCNH

methyleneazane

²A^'

CS trans

504

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

505

H₂NN

Isodiazene

506

N₂H₂

(E)-diazene

¹A_g

C_2h

507

N₂H₂

(Z)-Diazene

¹A₁

C_2v

508

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

509

CH₂NH

Methanimine

¹A^'

C_s

510

CH₂NH⁺

Methanimine cation

511

CHNH₂

aminomethylene

512

CHNH₂⁺

Aminocarbene cation

513

CH₂PH

Phosphaethene

¹A^'

C_s

514

BH₂NH₂

Boranamine

515

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

516

N₂H₄

Hydrazine

¹A

C₂

517

N₂H₄⁺

hydrazine cation

²A_G

C_2h

518

P₂H₄

Diphosphine

¹A

C₂

519

CH₃NH₂

methyl amine

¹A^'

C_s

520

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

521

CH₃PH₂

Methyl phosphine

¹A^'

C_s

522

SiH₃NH₂

Silane, amino

523

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

524

BH₃PH₃

borane phosphine

525

BH₃NH₃

borane ammonia

¹A₁

C_3v

526

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

527

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

528

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

529

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

530

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

531

N₂H₇⁺

ammonia ammonium dimer

532

LiO

lithium oxide

²Σ

C_∞v

533

LiO^-

lithium oxide anion

¹Σ

C_∞v

534

LiO^-

lithium oxide anion

³Σ

C_∞v

535

LiO⁺

lithium oxide cation

³Σ

C_∞v

536

LiO⁺

lithium oxide cation

¹Σ

C_∞v

537

LiS

Lithium monosulfide

²Π

C_∞v

538

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

539

NaO

sodium monoxide

²Σ

C_∞v

540

NaO^-

sodium oxide anion

¹Σ

C_∞v

541

NaO⁺

sodium oxide cation

³Σ

C_∞v

542

Potassium monoxide

²Σ

C_∞v

543

KO⁺

Potassium monoxide cation

³Σ

C_∞v

544

NaS

Sodium sulfide

²Π

C_∞v

545

CuO

Copper Monoxide

²Π

C_∞v

546

LiSe

Lithium monoselenide

547

BeO

beryllium oxide

¹Σ

C_∞v

548

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

549

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

550

BeS

beryllium sulfide

¹Σ

C_∞v

551

MgO

magnesium oxide

¹Σ⁺

C_∞v

552

MgO^-

magnesium oxide anion

²Σ

C_∞v

553

MgO⁺

magnesium oxide cation

²Π

C_∞v

554

CaO

Calcium monoxide

¹Σ

C_∞v

555

MgS

magnesium sulfide

¹Σ

C_∞v

556

MgS^-

magnesium sulfide anion

²Σ

C_∞v

557

MgS⁺

magnesium sulfide cation

²Π

C_∞v

558

CaS

Calcium sulfide

¹Σ

C_∞v

559

ZnO

zinc monoxide

¹Σ

C_∞v

560

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

561

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

562

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

563

boron monoxide

²Σ

C_∞v

564

BO^-

boron monoxide anion

¹Σ

C_∞v

565

AlO

Aluminum monoxide

²Σ

C_∞v

566

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

567

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

568

boron sulfide

²Σ

C_∞v

569

BS^-

boron monosulfide anion

¹Σ

C_∞v

570

BS⁺

boron monosulfide cation

¹Σ

C_∞v

571

AlS

Aluminum sulfide

²Σ

C_∞v

572

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

573

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

574

ScO

Scandium monoxide

²Σ

C_∞v

575

GaO

Gallium monoxide

²Σ

C_∞v

576

GaS

Gallium monosulfide

577

BO⁺

boron monoxide cation

¹Σ

C_∞v

578

Carbon monoxide

¹Σ

C_∞v

579

Carbon monoxide

³Π

C_∞v

580

CO^-

carbon monoxide anion

²Π

C_∞v

581

CO⁺

carbon monoxide cation

²Σ

C_∞v

582

carbon monosulfide

¹Σ

C_∞v

583

CS^-

carbon monosulfide anion

²Π

C_∞v

584

CS⁺

carbon monosulfide cation

²Σ

C_∞v

585

SiO

Silicon monoxide

¹Σ

C_∞v

586

SiO^-

silicon monoxide anion

²Π

C_∞v

587

SiO⁺

silicon monoxide cation

²Σ

C_∞v

588

SiS

silicon monosulfide

¹Σ

C_∞v

589

SiS^-

silicon monosulfide anion

²Π

C_∞v

590

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

591

TiO

Titanium monoxide

³Δ

C_∞v

592

CSe

Carbon monoselenide

¹Σ

C_∞v

593

CSe^-

Carbon monoselenide anion

²Π

C_∞v

594

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

595

GeO

Germanium monoxide

¹Σ

C_∞v

596

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

597

GeS

Germanium monosulfide

¹Σ

C_∞v

598

SiSe

Silicon Monoselenide

599

SiSe⁺

Silicon Monoselenide cation

600

GeSe

Germanium monoselenide

601

Nitric oxide

²Π

C_∞v

602

NO^-

nitric oxide anion

³Σ

C_∞v

603

NO^-

nitric oxide anion

¹Δ

C_∞v

604

NO⁺

nitric oxide cation

¹Σ

C_∞v

605

Mononitrogen monosulfide

²Π

C_∞v

606

NS^-

nitrogen sulfide anion

³Σ

C_∞v

607

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

608

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

609

Phosphorus monoxide

²Π

C_∞v

610

PO^-

phosphorus monoxide anion

³Σ

C_∞v

611

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

612

phosphorus sulfide

²Σ

C_∞v

613

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

614

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

615

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

616

Vanadium monoxide

⁴Σ^-

617

AsO

Arsenic monoxide

²Π

C_∞v

618

NSe

Nitrogen monoselenide

²Π

C_∞v

619

AsS

Arsenic monosulfide

²Π

C_∞v

620

PSe

Phosphorus monoselenide

²Π

C_∞v

621

AsSe

Arsenic monoselenide

²Π

C_∞v

622

O₂

Oxygen diatomic

³Σ_g

D_∞h

623

O₂

Oxygen diatomic

¹Δ_g

D_∞h

624

O₂^-

oxygen diatomic anion

²Π

D_∞h

625

O₂^--

dioxygen dianion

626

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

627

Sulfur monoxide

³Σ

C_∞v

628

Sulfur monoxide

¹Σ

C_∞v

629

SO^-

sulfur monoxide anion

²Π

C_∞v

630

SO⁺

sulfur monoxide cation

²Π

C_∞v

631

S₂

Sulfur diatomic

³Σ_g

D_∞h

632

S₂

Sulfur diatomic

¹Σ

D_∞h

633

S₂^-

sulfur diatomic anion

²Π

D_∞h

634

S₂⁺

sulfur diatomic cation

²Π

D_∞h

635

SeO

Selenium monoxide

³Σ

C_∞v

636

SeO

Selenium monoxide

¹?

C_∞v

637

SeO^-

selenium monoxide anion

²Π

C_∞v

638

SeO⁺

selenium monoxide cation

²Π

C_∞v

639

SeS

Selenium monosulfide

³Σ

C_∞v

640

SeS^-

selenium monosulfide anion

²Π

C_∞v

641

SeS⁺

selenium monosulfide cation

²Π

C_∞v

642

Se₂

Selenium diatomic

³Σ_g

D_∞h

643

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

644

Se₂^-

selenium diatomic anion

²Π

D_∞h

645

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

646

LiOH

lithium hydroxide

¹Σ

C_∞v

647

NaOH

sodium hydroxide

¹Σ

C_∞v

648

KOH

Potassium hydroxide

¹Σ

C_∞v

649

BeOH

beryllium monohydroxide

²A^'

C_s

650

BeOH

beryllium monohydroxide

²Σ

C_∞v

651

MgOH

magnesium hydroxide

²A^'

C_s

652

HBO

Boron hydride oxide

¹Σ

C_∞v

653

HBS

hydrogen boron sulfide

¹Σ

C_∞v

654

COH

Hydroxymethylidyne

655

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

656

HCO

Formyl radical

²A^'

C_s

657

HCO^-

formyl anion

¹A^'

C_s

658

HCO⁺

Formyl cation

¹Σ

C_∞v

659

HCS

Thioformyl radical

²A^'

C_s

660

HCS^-

Thioformyl anion

¹A^'

C_s

661

HCS⁺

Thioformyl cation

¹Σ

C_∞v

662

HNO

Nitrosyl hydride

¹A^'

C_s

663

HNO^-

Nitrosyl hydride anion

²A^"

C_s

664

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

665

NOH

Hydroxyimidogen

³A^"

C_s

666

NOH⁺

O-protonated nitric oxide

²A^'

C_s

667

HNS

Sulfur imide

¹A^'

C_s

668

HNS^-

Sulfur imide anion

²A

C_s

669

HO₂

Hydroperoxy radical

²A^"

C_s

670

HO₂^-

Hydroperoxy anion

¹A^'

C_s

671

HO₂⁺

Hydroperoxy cation

³A^"

C_s

672

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

673

HSO⁺

Sulfur Monoxide, S-protonated

674

SOH

Sulfur Hydroxide

675

SOH⁺

Sulfur Monoxide, protonated

676

HS₂

Thiosulfeno radical

²A^"

C_s

677

H₂CO

Formaldehyde

¹A₁

C_2v

678

H₂CO^-

formaldehyde anion

²A^'

C_s

679

H₂CO^-

formaldehyde anion

680

H₂CO⁺

formaldehyde cation

²B₂

C_2v

681

HOCH

hydroxycarbene

¹A^'

CS trans

682

HOCH

hydroxycarbene

¹A^'

CS cis

683

H₂CS

Thioformaldehyde

¹A₁

C_2v

684

H₂CS^-

thioformaldehyde anion

685

H₂CS^-

thioformaldehyde anion

686

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

687

H₂CSe

Selenoformaldehyde

688

H₂NO

nitroxide

²B₁

C_2v

689

H₂NO

nitroxide

²A^'

C_s

690

H₂O₂

Hydrogen peroxide

¹A

C₂

691

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

692

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

693

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

694

H₂OO

water oxide

695

HOSH

hydrogen thioperoxide

696

H₂S₂

Disulfane

¹A

C₂

697

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

698

H₂Se₂

hydrogen diselenide

699

CH₂OH

Hydroxymethyl radical

²A

C₁

700

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

701

CH₃O

Methoxy radical

²A^'

C₁

702

CH₃O^-

methoxy anion

¹A₁

C_3v

703

CH₃O⁺

Methoxy cation

³A₁

C_3v

704

CH₃S

thiomethoxy

²A^'

C_3v

705

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

706

NH₂OH

hydroxylamine

¹A^'

C_s

707

NH₂OH⁺

Hydroxylamine cation

708

NH₃O

Ammonia Oxide

¹A₁

C_3v

709

H₂POH

Phosphinous acid

¹A₁^'

CS trans

710

H₂POH

Phosphinous acid

¹A₁^'

CS cis

711

H₃PO

Phosphine oxide

¹A₁

C_3v

712

NH₂SH

Thiohydroxylamine

713

NH₂SH

Thiohydroxylamine

714

NH₃S

sulfidoazane

715

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

716

CH₃OH

Methyl alcohol

¹A^'

C_s

717

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

718

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

719

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

720

CH₃OH⁺

Methyl alcohol cation

²A

C₁

721

CH₃SH

Methanethiol

¹A^'

C_s

722

CH₃SH⁺

Methanethiol cation

²A^"

C_s

723

SiH₃OH

silanol

724

NH₂OH₂⁺

protonated hydroxylamine

725

NH₃OH⁺

N-protonated hydroxylamine

726

H₂OH₂O

water dimer

¹A^'

C_s

727

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

728

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

729

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

730

LiF

lithium fluoride

¹Σ

C_∞v

731

LiCl

lithium chloride

¹Σ

C_∞v

732

LiCl^-

lithium chloride anion

²Σ

C_∞v

733

LiCl⁺

lithium chloride cation

²Π

C_∞v

734

NaF

sodium fluoride

¹Σ

C_∞v

735

NaF^-

sodium fluoride anion

²Σ

C_∞v

736

NaF⁺

sodium fluoride cation

²Σ

C_∞v

737

Potassium Fluoride

¹Σ

C_∞v

738

NaCl

Sodium Chloride

¹Σ

C_∞v

739

NaCl^-

sodium chloride anion

²Σ

C_∞v

740

NaCl⁺

sodium chloride cation

²Π

C_∞v

741

KCl

Potassium Chloride

¹Σ

C_∞v

742

CuF

Copper monofluoride

¹Σ

C_∞v

743

LiBr

Lithium Bromide

¹Σ

C_∞v

744

LiBr^-

lithium bromide anion

²Σ

C_∞v

745

LiBr⁺

lithium bromide cation

²Π

C_∞v

746

CuCl

Copper monochloride

¹Σ

C_∞v

747

NaBr^-

sodium bromide anion

²Σ

C_∞v

748

NaBr⁺

sodium bromide cation

²Π

C_∞v

749

KBr

Potassium Bromide

¹Σ

C_∞v

750

LiI

Lithium Iodide

751

NaI

Sodium Iodide

752

LiF^-

lithium fluoride anion

²Σ

C_∞v

753

LiF⁺

lithium fluoride cation

²Π

C_∞v

754

BeF

Beryllium monofluoride

²Σ

C_∞v

755

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

756

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

757

BeCl

beryllium monochloride

²Σ

C_∞v

758

MgF

Magnesium monofluoride

²Σ

C_∞v

759

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

760

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

761

MgCl

magnesium monochloride

²Σ

C_∞v

762

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

763

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

764

TiCl

Titanium Monochloride

⁴Σ

C_∞v

765

ZnF

Zinc monofluoride

²Σ

C_∞v

766

ZnCl

Zinc monochloride

²Σ

C_∞v

767

CaBr

Calcium monobromide

768

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

769

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

770

Boron monofluoride

¹Σ

C_∞v

771

BF^-

Boron monofluoride anion

²Π

C_∞v

772

BF⁺

Boron monofluoride cation

²Σ

C_∞v

773

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

774

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

775

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

776

BCl

boron monochloride

¹Σ

C_∞v

777

BCl^-

boron monochloride anion

²Π

C_∞v

778

BCl⁺

boron monochloride cation

²Σ

C_∞v

779

AlCl

Aluminum monochloride

¹Σ

C_∞v

780

AlCl^-

aluminum monochloride anion

²Π

C_∞v

781

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

782

ScF

Scandium monofluoride

¹Σ

C_∞v

783

BBr

Boron monobromide

¹Σ

C_∞v

784

GaF

Gallium monofluoride

¹Σ

C_∞v

785

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

786

AlBr

Aluminum monobromide

787

GaCl

Gallium monochloride

¹Σ_G

C_∞v

788

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

789

GaBr

Gallium monobromide

790

Fluoromethylidyne

²Π

C_∞v

791

CF^-

carbon monofluoride anion

³Σ

C_∞v

792

CF^-

carbon monofluoride anion

¹Σ

C_∞v

793

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

794

CCl

carbon monochloride

²Π

C_∞v

795

CCl^-

carbon monochloride anion

³Σ

C_∞v

796

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

797

SiF

silicon monofluoride

²Π

C_∞v

798

SiF^-

silicon monofluoride anion

³Σ

C_∞v

799

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

800

SiCl

Clorosilylidyne

²Π

C_∞v

801

SiCl^-

silicon monochloride anion

³Σ

C_∞v

802

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

803

CBr

Carbon monobromide

²Π

C_∞v

804

GeF

Germanium monofluoride

²Π

C_∞v

805

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

806

GeCl

Germanium monochloride

²Π

C_∞v

807

GeCl⁺

Germanium monochloride cation

808

SiBr

Silicon monobromide

²Π

C_∞v

809

SiBr⁺

Silicon monobromide cation

810

nitrogen fluoride

³Σ

C_∞v

811

nitrogen fluoride

¹Σ

C_∞v

812

NF^-

nitrogen monofluorine anion

²Π

C_∞v

813

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

814

NCl

nitrogen monochloride

³Σ

C_∞v

815

NCl

nitrogen monochloride

¹Σ

C_∞v

816

NCl^-

nitrogen monochloride anion

²Π

C_∞v

817

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

818

phosphorus monofluoride

³Σ

C_∞v

819

phosphorus monofluoride

¹Δ

C_∞v

820

PF^-

phosphorus monofluoride anion

²Π

C_∞v

821

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

822

PCl

phosphorus chloride

³Σ

C_∞v

823

PCl

phosphorus chloride

¹Σ

C_∞v

824

PCl^-

phosphorus monochloride anion

²Π

C_∞v

825

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

826

AsF

Arsenic monofluoride

³Σ

C_∞v

827

AsF

Arsenic monofluoride

¹Δ

C_∞v

828

NBr

nitrogen monobromide

³Σ^-

C_∞v

829

AsCl

Arsenic monochloride

³Σ

C_∞v

830

PBr

Phosphorus monobromide

831

Oxygen monofluoride

²Π

C_∞v

832

FO^-

flourine oxide anion

¹Σ

C_∞v

833

FO⁺

fluorine monoxide cation

³Σ

C_∞v

834

ClO

Monochlorine monoxide

²Π

C_∞v

835

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

836

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

837

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

838

Monosulfur monofluoride

²Π

C_∞v

839

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

840

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

841

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

842

SCl

sulfur monochloride

²Π

C_∞v

843

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

844

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

845

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

846

BrO

Bromine monoxide

²Π

C_∞v

847

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

848

BrO⁺

Bromine monoxide cation

849

SeF

Selenium monofluoride

²Π

C_∞v

850

SBr

Sulfur monobromide radical

851

SBr⁺

Sulfur monobromide cation

852

SeCl

Selenium monochloride

²Π

C_∞v

853

SeBr

Selenium monobromide

854

BrCl

Bromine monochloride

¹Σ

C_∞v

855

F₂

Fluorine diatomic

¹Σ_g

D_∞h

856

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

857

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

858

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

859

ClF⁺

clorine monofluoride cation

²Π

C_∞v

860

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

861

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

862

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

863

BrF

Bromine monofluoride

¹Σ

C_∞v

864

BrF^-

bromine fluoride anion

²Σ

C_∞v

865

BrF⁺

bromine fluoride cation

²Π

C_∞v

866

BrCl^-

bromine chloride anion

²Σ

C_∞v

867

BrCl⁺

bromine chloride cation

²Π

C_∞v

868

Iodine monofluoride

¹Σ

C_∞v

869

Br₂

Bromine diatomic

¹Σ_g

D_∞h

870

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

871

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

872

ICl

Iodine monochloride

¹Σ

C_∞v

873

IBr

Iodine monobromide

¹Σ

C_∞v

874

I₂

Iodine diatomic

¹Σ_g

D_∞h

875

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

876

HCF

Fluoromethylene

¹A^'

C_s

877

HCF

Fluoromethylene

³A^"

C_s

878

HCCl

Chloromethylene

¹A^'

C_s

879

HCCl

Chloromethylene

³A^"

C_s

880

HSiF

fluorosilylene

881

HSiCl

Chlorosilylene

882

HSiBr

monobromosilylene

883

CHBr

bromomethylene

¹A^'

C_s

884

CHBr

bromomethylene

³A^"

C_s

885

HOF

Hypofluorous acid

¹A^'

C_s

886

DOCl

Hypochlorous acid-d

¹A^'

C_s

887

HOCl

hypochlorous acid

¹A^'

C_s

888

HOCl⁺

hypochlorous acid cation

889

HOBr

Hypobromous acid

¹A^'

C_s

890

HOBr⁺

Hypobromous acid cation

²A^"

C_s

891

F₂H⁺

Fluorine, protonated

¹A^'

C_s

892

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

893

ClFH⁺

Chlorine fluoride, F-protonated

894

FClH⁺

Chlorine fluoride, Cl-protonated

895

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

896

CH₂Br

bromomethyl radical

²A^'

C_s

897

CH₂Br

bromomethyl radical

898

CH₂F

fluoromethyl radical

²A

C_s

899

CH₂F⁺

fluoromethyl cation

900

CH₂Cl⁺

chloromethyl cation

901

CH₂Cl

chloromethyl radical

²A^'

C_s

902

CH₂Cl

chloromethyl radical

²B₁

C_2v

903

NH₂F

monofluoroamine

¹A^'

C_s

904

NH₂Cl

chloramine

¹A^'

C_s

905

H₂F₂

Hydrogen fluoride dimer

¹A_g

C_s

906

CH₃F⁺

methyl fluoride cation

907

CD₃F

methylfluoride-d3

¹A₁

C_3v

908

CH₃F

Methyl fluoride

¹A₁

C_3v

909

CD₃Cl

methyl chloride d3

¹A₁

C_3v

910

CH₃Cl

Methyl chloride

¹A₁

C_3v

911

SiH₃F

monofluorosilane

¹A₁

C_3v

912

SiH₃Cl

chlorosilane

¹A₁

C₁

913

CH₃Br

methyl bromide

¹A₁

C_3v

914

GeH₃F

monofluorogermane

915

GeH₃Cl

monochlorogermane

916

SiH₃Br

bromosilane

¹A₁

C_3v

917

CH₃I

methyl iodide

¹A₁

C_3v

918

NH₃Cl⁺

protonated monochloroammonia

919

CH₃ClH⁺

methyl chloride, protonated

920

NH₄Cl

Ammonium chloride

921

LiNe⁺

Lithium Neon cation

922

Ne₂

Neon diatomic

¹Σ_g

D_∞h

923

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

924

Ar₂

Argon diatomic

¹S_g

D_∞h

925

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

926

Li₃

Lithium trimer

²B₂

C_2v

927

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

928

C₃

carbon trimer

¹Σ_g

D_∞h

929

C₃

carbon trimer

¹A₁

C_2v

930

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

931

SiC₂

Silicon dicarbide

932

C₃H₃

cyclopropenyl radical

²A^'

C_s

933

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

934

C₃H₄

cyclopropene

¹A₁

C_2v

935

CH₂CCH₂

allene

¹A₁

D_2d

936

CH₃CCH

propyne

¹A^'

C_3v

937

C₃H₅

Allyl radical

²A₂

C_2v

938

C₃H₅

Allyl radical

²A^"

C_s

939

C₃H₅⁺

Allyl cation

¹A₁

C_2v

940

CH₃CHCH

1-propenyl radical

²A^'

C_s

941

Zn(CH₃)₂

dimethyl zinc

¹A₁

C_2v

942

C₃H₆

Cyclopropane

¹A₁^'

D_3h

943

CH₂CHCH₃

Propene

¹A^'

C_s

944

C₃H₇

n-Propyl radical

²A^"

C₁

945

C₃H₇⁺

cyclopropane, protonated

946

CH₃CHCH₃

Isopropyl radical

²A

C₂

947

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

948

C₃H₈

Propane

¹A₁

C_2v

949

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

950

Si₃H₈

trisilane

951

LiCN

lithium cyanide

¹Σ

C*V LiCN

952

LiCN

lithium cyanide

¹A^'

C_s

953

LiCN

lithium cyanide

¹Σ

C*V LiNC

954

NaCN

Sodium Cyanide

¹Σ

C_∞v

955

NaCN

Sodium Cyanide

¹A

C_s

956

NaCN

Sodium Cyanide

¹Σ

C_∞v

957

KCN

Potassium cyanide

¹Σ

C_∞v

958

KCN

Potassium cyanide

¹Σ

C_∞v

959

KCN

Potassium cyanide

¹A^'

C_s

960

ZnCN

Zinc monocyanide

²Σ

C_∞v

961

ZnNC

Zinc isocyanide

²Σ

C_∞v

962

AlCN

Aluminum monocyanide

963

AlNC

Aluminum isocyanide

964

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

965

CNN

Diazocarbene

966

NCN

Cyanoimidogen

³Σ_g

D_∞h

967

NCN

Cyanoimidogen

¹Σ_g

D_∞h

968

N₃

azide radical

²Π_g

D_∞h

969

N₃^-

azide anion

¹Σ_G

D_∞h

970

N₃⁺

azide cation

³Σ_g

D_∞h

971

N₃⁺

azide cation

³Σ

C_∞v

972

HCCN

cyanomethylene

³A^"

C_s

973

HCCN

cyanomethylene

³Σ

C_∞v

974

HCCN

cyanomethylene

975

HN₃

hydrogen azide

¹A^'

C_s

976

HN₃⁺

Hydrazoic acid cation

977

HNCNH

diiminomethane

¹A

C₂

978

CH₂N₂

diazirine

¹A₁

C_2v

979

NH₂CN

cyanamide

¹A₁

C_2v

980

HNNNH⁺

1,2-Triazadienium

981

NH₂NN⁺

hydrazoic acid, protonated

982

CH₃CN

Acetonitrile

¹A₁

C_3v

983

CH₃CN^-

acetonitrile anion

²E

C_3v

984

CH₃CN^-

acetonitrile anion

²A^'

C_s

985

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

986

CH₃NC

methyl isocyanide

¹A₁

C_3v

987

CHNCH₂

2H-Azirine

988

CHNHCH

1H-Azirine

989

H₂CCNH

Ethenimine

990

H₂CNCH

methyleneaminomethylene

991

HCCNH₂

Ethynamine

992

HCNCH₂⁺

2H-Azirine cation

993

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

994

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

995

NH₂CNH⁺

cyanamide, cn protonated

996

NH₃CN⁺

cyanamide, amine protonated

997

CH₂CHNH

vinylazine

²A^"

CS cis

998

CH₂CHNH

vinylazine

²A^"

CS trans

999

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

1000

NHCHNH₂

aminomethanimine

¹A

C₁

1001

CH₂CHNH₂

aminoethene

¹A

C₁

1002

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

1003

CH₃CHNH

ethanimine

¹A^'

CS NH up

1004

CH₃CHNH

ethanimine

¹A^'

CS NH down

1005

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

1006

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

1007

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

1008

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

1009

CH₃CH₂NH₂

Ethylamine

1010

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

1011

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

1012

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

1013

Li₂O

dilithium oxide

¹Σ_g

D_∞h

1014

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

1015

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

1016

Li₂S

dilithium sulfide

¹A₁

C_2v

1017

Na₂O

disodium monoxide

¹Σ_g

Linear

1018

Na₂O

disodium monoxide

¹A₁

C_2v

1019

Na₂S

Sodium sulfide

1020

Na₂S

Sodium sulfide

1021

LiO₂

Lithium dioxide

1022

NaO₂

Sodium superoxide

1023

CCO

Dicarbon monoxide

³Σ

C_∞v

1024

CCO

Dicarbon monoxide

¹Π

C_∞v

1025

CNO^-

fulminate

¹Σ

C_∞v

1026

NCO

isocyanato radical

²Π

C_∞v

1027

NCO^-

cyanate

¹Σ

C_∞v

1028

SCN

thiocyanato radical

²Π

C_∞v

1029

SCN^-

thiocyanide anion

¹Σ

C_∞v

1030

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1031

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1032

N₂O

Nitrous oxide

¹Σ

C_∞v

1033

N₂O^-

Nitrous oxide anion

²A^'

C_s

1034

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1035

NNS

Nitrogen sulfide

¹Σ

C_∞v

1036

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1037

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1038

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1039

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1040

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1041

OCS

Carbonyl sulfide

¹Σ

C_∞v

1042

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1043

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1044

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1045

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1046

TiO₂

Titanium dioxide

¹A₁

C_2v

1047

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1048

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1049

OCSe

Carbonyl selenide

¹Σ

C_∞v

1050

SCSe

Carbon sulfide selenide

1051

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1052

CSe₂

Carbon diselenide

¹A₁

D_∞h

1053

NO₂

Nitrogen dioxide

²A₁

C_2v

1054

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1055

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1056

NSO

sulfinyl amidogen

1057

PO₂

Phosphorus dioxide

²A₁

C_2v

1058

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1059

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1060

SNO

Nitrogen oxide sulfide

1061

AsO₂

Aresenic dioxide

²A₁

C_2v

1062

O₃

Ozone

¹A₁

C_s

1063

O₃^-

Ozone anion

²B₁

C_2v

1064

O₃⁺

Ozone cation

²A₁

C_2v

1065

SO₂

Sulfur dioxide

¹A₁

C_2v

1066

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1067

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1068

SSO

Disulfur monoxide

¹A^'

C_s

1069

S₃

Sulfur trimer

¹A₁

C_2v

1070

S₃

Sulfur trimer

1071

S₃^-

Sulfur trimer anion

²B₁

C_2v

1072

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1073

SeO₂

Selenium dioxide

¹A₁

C_2v

1074

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1075

HCCO

ketenyl radical

²Π

C_∞v

1076

HCCO

ketenyl radical

²A^"

C_s

1077

HCNO

fulminic acid

¹Σ

C_∞v

1078

HCNO

fulminic acid

¹A^'

C_s

1079

HOCN

cyanic acid

¹A^'

C_s

1080

HNCS

Isothiocyanic acid

1081

HSCN

thiocyanic acid

¹A^'

C_s

1082

HCO₂^-

formate anion

¹A₁

C_2v

1083

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1084

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1085

HCOO

formate neutral radical

²A^'

C_s

1086

HOCO

Hydrocarboxyl radical

¹A^'

cis

1087

HOCO

Hydrocarboxyl radical

¹A^'

trans

1088

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1089

HNO₂⁺

nitrous acid cation

²A^'

C_s

1090

O₃H⁺

protonated ozone

¹A^'

C_s

1091

O₃H⁺

protonated ozone

1092

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1093

C₂H₂O

Oxirene

¹A₁

C_2v

1094

CH₂CO

Ketene

¹A₁

C_2v

1095

CH₂CO⁺

Ketene cation

²B₁

C_2v

1096

CH₂CS

Thioketene

1097

Be(OH)₂

Beryllium hydroxide

1098

Be(OH)₂

Beryllium hydroxide

1099

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1100

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1101

NH₂NO

Nitrosamide

¹A

C₁

1102

CH₂O₂

Dioxirane

¹A₁

C_2v

1103

H₂COO

Dioxymethyl radical

²A^'

C_s

1104

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1105

HCOOH

Formic acid

¹A^'

C_s

1106

HCOOH

Formic acid

1107

H₂O₃

Hydrogen trioxide

¹A

C₂

1108

HSSSH

trisulfane

¹A

C₂

1109

HSSSH

trisulfane

¹A^'

C_s

1110

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1111

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1112

BH₃CO

Borane carbonyl

¹A₁

C_3v

1113

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1114

CH₂CHO

Vinyloxy radical

²A^"

C_s

1115

CH₂COH⁺

ketene, protonated

1116

CH₃CO

Acetyl radical

²A^'

C_s

1117

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1118

CH₂NOH

formaldoxime

¹A^'

C_s

1119

CH₃NO

nitrosomethane

¹A^'

C_s

1120

CHONH₂

formamide

¹A^'

Planar

1121

CHONH₂

formamide

¹A

Non-Planar

1122

CNOH₃

1,2-oxaziridine

¹A

C₁

1123

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1124

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1125

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1126

CHSNH₂

thioformamide

1127

NHCHSH

Methanimidothioic acid

1128

CH₂OOH

CH2OOH radical

²A

C₁

1129

CH₃OO

methylperoxy radical

²A^"

C_s

1130

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1131

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1132

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1133

C₂H₄O⁺

ethylene oxide cation

1134

CH₂CHOH

ethenol

¹A^'

C_s

1135

CH₃CHO

Acetaldehyde

¹A^'

C_s

1136

CH₃CHO⁺

acetaldehyde cation

1137

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1138

C₂H₄S

Thiirane

¹A₁

C_2v

1139

CH₂CHSH

Ethenethiol

1140

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1141

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1142

NH₂CHOH⁺

Formamide, O-protonated

1143

CH₂(OH)₂

methanediol

¹A

C₂

1144

CH₃SSH

Hydrogen methyl disulfide

1145

HSCH₂SH

Methanedithiol

1146

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1147

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1148

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1149

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1150

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1151

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1152

CH₃OCH₂

methoxymethyl radical

²A

C₁

1153

NH₂CH₂OH

aminomethanol

1154

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1155

CH₃CH₂SH

ethanethiol

¹A

C₁

1156

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1157

CH₃SCH₃⁺

dimethyl sulfide cation

1158

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1159

CuF₂

Copper difluoride

²Π_g

D_∞h

1160

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1161

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1162

BrCN

Cyanogen bromide

¹Σ

C_∞v

1163

ICN

Cyanogen iodide

¹Σ

C_∞v

1164

FBO

Boron monofluoride monoxide

1165

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1166

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1167

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1168

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1169

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1170

BeBr₂

Beryllium bromide

1171

CaBr₂

Calcium dibromide

1172

FCO

Carbonyl fluoride

²A^'

C_s

1173

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1174

ClCO

carbonyl monochloride

²A^'

C_s

1175

BF₂

Boron difluoride radical

²A₁

C_2v

1176

FNO

Nitrosyl fluoride

¹A^'

C_s

1177

ClNO

Nitrosyl chloride

¹A^'

C_s

1178

FNS

Thionitrosyl fluoride

¹A^'

C_s

1179

FSN

Thiazyl fluoride

¹A^'

C_s

1180

OPCl

Phosphorus oxychloride

1181

BrNO

Nitrosyl bromide

¹A^'

C_s

1182

CF₂

Difluoromethylene

¹A₁

D_∞h

1183

CF₂

Difluoromethylene

³B₁

C_2v

1184

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1185

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1186

CFCl

chlorofluoromethylene

¹A^'

C_s

1187

SiF₂

Silicon difluoride

¹A₁

C_2v

1188

SiF₂

Silicon difluoride

³B₁

C_2v

1189

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1190

CCl₂

dichloromethylene

¹A₁

C_2v

1191

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1192

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1193

GeF₂

Germanium difluoride

¹A₁

C_2v

1194

GeCl₂

Germanium dichloride

¹A₁

C_2v

1195

CBr₂

dibromomethylene

¹A₁

C_2v

1196

CBr₂

dibromomethylene

³B₁

C_2v

1197

FOO⁺

Fluorine dioxide cation

1198

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1199

OClO

Chlorine dioxide

²B₁

D_∞h

1200

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1201

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1202

ClSO

Sulfur chloride oxide

²A^"

C_s

1203

BrOO

Bromine dioxide

1204

OBrO

Bromine dioxide radical

²B₁

C_2v

1205

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1206

PF₂

Phosphorus difluoride

1207

PF₂⁺

Phosphorus difluoride cation

1208

FClO

chlorosyl fluoride

¹A^'

C_s

1209

ClOF

Chlorine hypofluorite

¹A^'

C_s

1210

SF₂

sulfur difluoride

¹A₁

C_2v

1211

SF₂^-

sulfur difluoride anion

²A^'

C_s

1212

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1213

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1214

SCl₂

Sulfur dichloride

¹A₁

C_2v

1215

SeF₂

Selenium difluoride

1216

BrOCl

Bromine hypochlorite

¹A^'

C_s

1217

SeCl₂

Selenium Dichloride

1218

SBr₂

Sulfur dibromide

1219

SeBr₂

Selenium dibromide

1220

BrOBr

Bromine oxide

¹A₁

C_2v

1221

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1222

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1223

Br₃^-

tribromide anion

1224

SFCl

Sulfur chloride fluoride

1225

HCCF

Fluoroacetylene

¹Σ

C_∞v

1226

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1227

HCCCl

Chloroacetylene

¹Σ

C_∞v

1228

HCCBr

bromoacetylene

¹Σ

C_∞v

1229

HFCO

formyl fluoride

¹A^'

C_s

1230

HFCO⁺

formyl fluoride cation

²A^'

C_s

1231

COHCl

Formyl chloride

¹A^'

C_s

1232

COHBr

Formyl bromide

¹A^'

C_s

1233

CHCl₂

dichloromethyl radical

²B₁

C_2v

1234

CHCl₂

dichloromethyl radical

²A^'

C_s

1235

CHF₂

difluoromethyl radical

²A

C_s

1236

CHF₂⁺

difluoromethyl cation

1237

CHFCl

Chlorofluoromethyl radical

1238

CHFCl⁺

Chlorofluoromethyl cation

1239

CHCl₂⁺

dichloromethyl cation

1240

CHBr₂

dibromomethyl radical

1241

HOClO

Chlorous acid

¹A

C₁

1242

NHF₂

difluoramine

1243

NHCl₂

dichloroamine

1244

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1245

CH₂FCl

fluorochloromethane

¹A^'

C_s

1246

SiH₂F₂

difluorosilane

1247

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1248

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1249

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1250

CH₂FI

fluoroiodomethane

1251

CH₂Br₂

dibromomethane

¹A₁

C_2v

1252

CH₂I₂

Diiodomethane

1253

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1254

CH₃MgBr

Methyl Magnesium Bromide

1255

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1256

CH₂FOH

fluoromethanol

1257

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1258

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1259

CHClCH₃

1-chloroethyl radical

²A

C₁

1260

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1261

C₂H₅I

Ethyl iodide

1262

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1263

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1264

C₄

Carbon tetramer

³Σ_g

D_∞h

1265

C₄

Carbon tetramer

1266

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1267

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1268

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1269

C₄H₄

cyclobutadiene

¹A_g

D_2h

1270

C₄H₄

Tetrahedrane

1271

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1272

C₄H₆

1-Methylcyclopropene

¹A

C₁

1273

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1274

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1275

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1276

C₄H₈

methylcyclopropane

¹A^'

C_s

1277

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1278

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1279

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1280

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1281

Li₃N

trilithium nitride

¹A^'

D_3h

1282

Li₃N

trilithium nitride

¹A₁

C_3v

1283

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1284

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1285

As₄

Arsenic tetramer

¹A₁

T_d

1286

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1287

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1288

H₂CNCN

cyanamide, methylene

1289

HNCCNH

Ethenediimine

1290

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1291

CH₃N₃

methyl azide

¹A^'

C_s

1292

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1293

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1294

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1295

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1296

CH₅N₃

Guanidine

¹A

C₁

1297

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1298

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1299

H₂NCHCHNH₂

diaminoethylene

1300

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1301

CH₆N₃⁺

guanidinium

¹A₁

D₃

1302

CH₇N₃

triaminomethane

1303

C₄H₈

cyclobutane

¹A₁

D_2d

1304

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1305

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1306

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1307

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1308

N(SiH₃)₃

trisilylamine

1309

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1310

(CH₃)₃NH⁺

protonated trimethyl amine

1311

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1312

Na₂O₂

disodium dioxide

1313

K₂O₂

dipotassium dioxide

1314

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1315

ONNO

NO dimer

¹A_g

trans C2H

1316

ONNO

NO dimer

¹A₁

cis C2V

1317

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1318

CO₃^--

carbonate

¹A₁^'

D_3h

1319

CS₃^--

Carbonotrithioate

1320

NO₃^-

nitrate anion

¹A₁^'

D_3h

1321

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1322

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1323

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1324

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1325

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1326

SO₃^--

Sulfate dianion

1327

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1328

SeO₃

selenium trioxide

¹A₁^'

D_3h

1329

S₄

Sulfur tetramer

1330

S₄

Sulfur tetramer

1331

S₄

Sulfur tetramer

1332

HCO₃^-

bicarbonate anion

1333

HNO₃

Nitric acid

¹A^'

C_s

1334

HSO₃

Hydroxysulfonyl radical

²A

C₁

1335

NH₂NO₂

nitramide

¹A^'

C_s

1336

C₃H₂O

Propadienal

1337

C₃H₂O

Propadienal

1338

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1339

H₂CO₃

Carbonic acid

¹A₁

C_2v

1340

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1341

H₂SO₃

Sulfurous acid

¹A^'

C_s

1342

CH₃NCO

methylisocyante

1343

HOCH₂CN

cyanomethanol

1344

CH₃COO^-

acetate anion

¹A^'

eclipsed

1345

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1346

NH₂COOH

Carbamic acid

¹A^'

C_s

1347

NH₂COOH

Carbamic acid

¹A

C₁

1348

H₃BO₃

Boric acid

¹A^'

C_3h

1349

H₃AlO₃

Aluminum hydroxide

1350

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1351

C₃H₄O

allenol

¹A^'

C_s

1352

CH₂CHCHO

Acrolein

¹A^'

C_s

1353

CH₂CHCHO

Acrolein

1354

NH₂CONH₂

Urea

¹A

C₂

1355

NH₂CONH₂

Urea

¹A^'

C_s

1356

NH₂CONH₂

Urea

¹A₁

C_2v

1357

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1358

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1359

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1360

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1361

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1362

CH₂C(OH)NH₂

1-amino vinyl alchohol

1363

CH₃C(OH)=NH

Ethaninidic acid

1364

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1365

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1366

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1367

CH₃CSNH₂

Ethanethioamide

1368

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1369

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1370

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1371

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1372

C₃H₅OH

Cyclopropanol

¹A

C₁

1373

C₃H₆O

2-Propen-1-ol

¹A

C₁

1374

C₃H₆O

Acetone enol

¹A^'

C_s

1375

C₃H₆O

Oxetane

¹A₁

C_2v

1376

C₃H₆O

Oxetane

¹A^'

C_s

1377

CH₃CH₂CHO

Propanal

¹A^'

C_s

1378

CH₃COCH₃^-

acetone anion

²A^'

C_s

1379

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1380

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1381

CH₃OOCH₃

dimethylperoxide

¹A

C₂

1382

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1383

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1384

C₃H₇OH

1-Propanol

¹A^'

C_s

1385

C₃H₇OH

1-Propanol

1386

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1387

Li₂F₂

Lithium fluoride dimer

1388

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1389

FNO₂

Nitryl fluoride

¹A₁

C_2v

1390

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1391

ClONO

chlorine nitrite

¹A^'

CS cis

1392

BrONO

Bromine nitrite

¹A^'

CS trans

1393

CF₂O

Carbonic difluoride

¹A₁

C_2v

1394

CF₂O⁺

Carbonic difluoride cation

1395

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1396

Cl₂CS

Thiophosgene

¹A₁

C_2v

1397

COBr₂

Carbonic dibromide

¹A₁

C_2v

1398

BF₃

Borane, trifluoro-

¹A^'

D_3h

1399

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1400

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1401

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1402

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1403

BF₃⁺

boron trifluoride cation

1404

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1405

BClF₂

Chlorodifluoroborane

1406

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1407

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1408

BCl₃⁺

Boron Trichloride cation

1409

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1410

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1411

BBr₃

Boron tribromide

¹A₁^'

D_3h

1412

ClO₃^-

chlorate anion

¹A₁

C_3v

1413

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1414

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1415

CF₂Cl

difluorochloromethyl radical

1416

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1417

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1418

CFCl₂

dichlorofluoromethyl radical

1419

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1420

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1421

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1422

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1423

CBr₃

tribromomethyl radical

1424

FOOF

Perfluoroperoxide

¹A

C₂

1425

ClO₂F

Chloryl fluoride

¹A^'

C_s

1426

F₂SO

Thionyl Fluoride

¹A^'

C_s

1427

ClOOCl

Dichlorine dioxide

¹A

C₂

1428

FSSF

Difluorodisulfane

¹A

C₂

1429

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1430

SOCl₂

thionyl chloride

¹A^'

C_s

1431

SSCl₂

Thiothionyl chloride

1432

SeOCl₂

selenium oxychloride

¹A^'

C_s

1433

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1434

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1435

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1436

NCl₃

nitrogen trichloride

¹A₁

C_3v

1437

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1438

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1439

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1440

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1441

NI₃

Nitrogen triiodide

1442

PI₃

Phosphorus triiodide

1443

SF₃

Sulfur trifluoride

²A^'

C_s

1444

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1445

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1446

BrF₃

Bromine trifluoride

¹A₁

C_2v

1447

HClO₃

Chloric Acid

¹A^'

C_s

1448

HClO₃

Chloric Acid

¹A

C₁

1449

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1450

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1451

SiHF₃

trifluorosilane

1452

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1453

CDCl₃

trichloromethane-d

¹A₁

C_3v

1454

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1455

CHFClBr

fluorochlorobromomethane

¹A

C₁

1456

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1457

CHBr₂F

dibromofluoromethane

1458

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1459

CHBr₃

bromoform

¹A₁

C_3v

1460

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1461

AsF₃H⁺

Arsenic trifluoride, protonated

1462

C₂H₂F₂

Ethene, 1,2-difluoro-, (E)-

¹A_g

C_2h

1463

C₂H₂F₂

Ethene, 1,2-difluoro-, (Z)-

¹A₁

C_2v

1464

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1465

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1466

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1467

CHBrCHBr

Ethene, 1,2-dibromo-, (E)-

1468

CHBrCHBr

Ethene, 1,2-dibromo-, (Z)-

1469

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1470

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1471

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1472

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1473

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1474

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1475

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1476

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1477

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1478

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1479

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1480

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1481

CH₂CHCH₂F

Allyl Fluoride

1482

CH₂CHCH₂F

Allyl Fluoride

1483

CH₃CHCHF

trans-1-Fluoro-1-propene

1484

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1485

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1486

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1487

CH₂FCH₂OH

2-fluoroethanol

1488

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1489

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1490

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1491

CH₂FCH₂CH₃

1-Fluoropropane

1492

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1493

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1494

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1495

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1496

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1497

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1498

B₅H₉

pentaborane9

1499

C₅H₄

pentatetraene

1500

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1501

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1502

C₅H₆

Propellane

¹A₁

D_3h

1503

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1504

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1505

C₅H₈

1,4-Pentadiene

¹A

C₂

1506

C₅H₈

1-pentyne

¹A^'

C_s

1507

C₅H₈

Bicyclo[1.1.1]pentane

1508

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1509

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1510

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1511

C₃H₂N₂

Malononitrile

¹A₁

C_s

1512

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1513

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1514

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1515

C₄H₄N

pyrrolide radical

²A₂

C_2v

1516

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1517

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1518

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1519

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1520

C₄H₅N

Pyrrole

¹A₁

C_2v

1521

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1522

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1523

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1524

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1525

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1526

C₄H₉N

Pyrrolidine

¹A^'

C_s

1527

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1528

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1529

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1530

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1531

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1532

B₂O₃

diboron trioxide

1533

B₂O₃

diboron trioxide

1534

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1535

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1536

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1537

PO₄^---

phosphate

¹A₁

T_d

1538

SO₄^--

sulfate

¹A₁

T_d

1539

HOONO₂

peroxy nitric acid

¹A

C₁

1540

HSO₄^-

bisulfate anion

¹A^'

C_s

1541

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1542

CHOCOOH

oxo acetic acid

¹A^'

C_s

1543

CHOOCHO

diformyl ether

1544

H₂SeO₄

Selenic acid

¹A

C₂

1545

C₃H₃NO

Isoxazole

¹A^'

C_s

1546

C₃H₃NO

Oxazole

¹A^'

C_s

1547

C₃H₃NS

Thiazole

1548

H₃PO₄

Phosphoric Acid

¹A

C₃

1549

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1550

C₄H₄Se

selenophene

1551

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1552

C₃H₄O₂

propanedial

¹A

C₁

1553

C₃H₄O₂

propenalol

¹A^'

C_s

1554

HOCHCCHOH

allenediol

¹A

C₂

1555

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1556

C₂H₄O₃

trioxolane124

¹A

C₂

1557

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1558

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1559

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1560

H₂NCH₂COOH

Glycine

¹A^'

C_s

1561

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1562

C₄H₆O

cis-2-butenal

¹A

C_s

1563

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1564

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1565

CH₂CHSCHCH₂

Divinyl sulfide

1566

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1567

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1568

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1569

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1570

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1571

C₃H₇NO

dimethylformamide

¹A^'

C_s

1572

C₄H₈O

Cyclobutanol

¹A^'

C₁

1573

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1574

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1575

C₄H₁₀O

1-Butanol

¹A^'

C_s

1576

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1577

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1578

C₄H₉SH

1-Butanethiol

1579

ClONO₂

Chlorine nitrate

¹A^'

C_s

1580

BrONO₂

Bromine nitrate

¹A^'

C_s

1581

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1582

ClO₄^-

perchlorate anion

¹A₁

T_d

1583

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1584

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1585

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1586

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1587

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1588

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1589

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1590

CBrCl₂F

bromodichlorofluoromethane

1591

CF₃I

trifluoroiodomethane

¹A₁

C_3v

1592

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1593

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1594

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1595

CBr₂ClF

dibromochlorofluoromethane

1596

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1597

CCl₃I

trichloroiodomethane

1598

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1599

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1600

CBr₄

Carbon tetrabromide

¹A₁

T_d

1601

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1602

GeBr₄

Germanium tetrabromide

1603

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1604

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1605

SeF₄

Selenium tetrafluoride

1606

SCl₄

Sulfur tetrachloride

1607

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1608

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1609

HClO₄

perchloric acid

¹A

C_s

1610

CF₃OH

trifluoromethanol

¹A^'

C_s

1611

CH₂ClCCCl

1,3-dichloropropyne

1612

CHCl₂CCH

3,3-dichloropropyne

1613

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1614

CHCl₂CHO

dichloroacetaldehyde

1615

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1616

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1617

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1618

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1619

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1620

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1621

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1622

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1623

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1624

CH₂FCH₂CH₂F

1,3-difluoropropane

1625

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1626

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1627

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1628

C₂H₂N₂O

Furazan

1629

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1630

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1631

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1632

C₆H₄

Benzyne

¹A₁

C_2v

1633

C₆H₅^-

phenyl anion

¹A₁

C_2v

1634

C₆H₆

Prismane

1635

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1636

C₆H₆

Benzvalene

¹A₁

C_2v

1637

C₆H₆

Dewar Benzene

1638

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1639

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1640

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1641

C₆H₈

(E)-hexa-2,3,4-triene

¹A^'

C_2h

1642

C₆H₈

Bicyclo[2.2.0]hex-1(4)-ene

¹A_g

D_2h

1643

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1644

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1645

C₆H₁₀

cyclohexene

¹A

C₂

1646

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1647

C₆H₁₂

(1r,3r)-1,3-dimethylcyclobutane

¹A^'

C_s

1648

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1649

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1650

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1651

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1652

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1653

C₆H₁₂

Cyclohexane

¹A

twist boat

1654

C₆H₁₂

hex-1-ene

¹A^'

C_s

1655

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1656

N₃P₃

1,3,5,2,4,6-Triazatriphosphorine

1657

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1658

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1659

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1660

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1661

B₃N₃H₆

borazine

¹A₁^'

D_3h

1662

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1663

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1664

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1665

C₅H₁₁N

Piperidine

¹A^'

NH axial

1666

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1667

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1668

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1669

C₃H₂O₃

vinylene carbonate

1670

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1671

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1672

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1673

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1674

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1675

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1676

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1677

C₅H₆O

2H-Pyran

1678

C₅H₆O

2-methylfuran

¹A^'

C_s

1679

C₅H₆O

3-Methylfuran

¹A^'

C_s

1680

C₅H₆O

Pentadienal

1681

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1682

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1683

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1684

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1685

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1686

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1687

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1688

C₃H₇ONO

Propyl nitrite

¹A

C₁

1689

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1690

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1691

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1692

C₅H₈O

Cyclopentanone

¹A

C₂

1693

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1694

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1695

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1696

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1697

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1698

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1699

C₅H₁₀O

Pentanal

¹A^'

C₁

1700

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1701

C₅H₁₂O

3-Pentanol

¹A

C₁

1702

C₄F₂

difluorobutadiyne

1703

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1704

B₂F₄

Diboron tetrafluoride

¹A_G

D_2h

1705

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1706

C₂ClF₃

Ethene, chlorotrifluoro-

1707

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1708

CFClCClF

trans-1,2-dichloro-1,2-difluoroethylene

¹A_G

C_2h

1709

CFClCFCl

cis-1,2-dichloro-1,2-difluoroethylene

¹A₁

C_2v

1710

C₂Br₄

tetrabromoethene

1711

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1712

SiF₅^-

silicon pentafluoride anion

1713

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1714

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1715

SF₅

Sulfur pentafluoride

²A₁

C_4v

1716

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1717

BrF₅

bromine pentafluoride

¹A₁

C_4v

1718

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1719

IF₅

pentafluoroiodine

1720

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1721

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1722

CHFClCHClF

ethane, 1,2-dichloro-1,2-difluoro-

¹A_G

C_i

1723

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1724

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1725

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1726

CHFClCHFCl

1,2-dichloro-1,2-difluoroethane RR

¹A

C₂

1727

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1728

CHCl₂CHCl₂

Ethane, 1,1,2,2-tetrachloro-

1729

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1730

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1731

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1732

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1733

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1734

C₄H₈O₂

Butanoic acid

¹A

C₁

1735

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1736

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1737

C₇H₈

Norbornadiene

¹A₁

C_2v

1738

C₇H₁₄

cycloheptane

¹A

C₂

1739

C₇H₁₆

2-methylhexane

¹A

C₁

1740

CH(CN)₃

tricyanomethane

1741

HN=C=C(CN)₂

Dicyanoketenimine

1742

C₆H₁₃N

2-Methylpiperidine

¹A

C₁

1743

C₆H₁₃N

cyclohexanamine

¹A

C₁

1744

C₆H₁₅N

triethylamine

¹A

C₃

1745

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1746

C₅H₄O₂

furfural

¹A^'

OCCO cis

1747

C₅H₄O₂

furfural

¹A^'

OCCO trans

1748

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1749

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1750

C₅H₈O₂

Acetylacetone

¹A

C₂

1751

C₇H₁₀

Norbornene

1752

C₆H₁₀O

cyclohexanone

¹A^'

C_s

1753

C₆H₁₂O

Oxepane

1754

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1755

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1756

F₂CCCF₂

tetrafluoroallene

1757

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1758

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1759

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1760

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1761

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1762

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1763

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1764

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1765

C₆H₅F

Fluorobenzene

¹A₁

C_2v

1766

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

1767

C₈H₆

Calicene

¹A₁

C_2v

1768

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1769

C₈H₆

Pentalene

¹A_g

C_2h

1770

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1771

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

1772

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1773

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

1774

S₄N₄

Tetrasulfur tetranitride

1775

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

1776

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1777

C₅H₉NO₂

Proline

¹A

C₁

1778

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

1779

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

1780

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1781

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1782

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1783

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1784

CF₂ClCF₂Cl

1,2-Dichloro-1,1,2,2-tetrafluoroethane

¹A_g

C_2h

1785

CF₂ClCFCl₂

Ethane, 1,1,2-trichloro-1,2,2-trifluoro-

¹A

C₁

1786

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1787

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

1788

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1789

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1790

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1791

C₆H₄Cl₂

1,4-dichlorobenzene

1792

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1793

C₉H₈

Indene

¹A^'

C_s

1794

C₉H₈

spiro[4.4]nona-1,3,6,8-tetraene

¹A₁

D_2d

1795

C₉H₂₀

Nonane

¹A₁

C_2v

1796

C(CN)₄

tetracyanomethane

¹A₁

T_d

1797

C₅H₄N₄

purine

¹A

C_s

1798

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1799

C₆H₅COOH

benzoic acid

¹A^'

C_s

1800

CH₃COC₆H₅

acetophenone

¹A

C₁

1801

C₃Cl₃N₃

1,3,5-Triazine, 2,4,6-trichloro-

¹A₁^'

D_3h

1802

C₃F₆

hexafluoropropene

1803

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1804

C₈H₁₈O

1-Octanol

1805

C₁₀H₈

Azulene

¹A₁

C_2v

1806

C₁₀H₈

naphthalene

¹A_g

D_2h

1807

C₁₀H₁₀

bullvalene

1808

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1809

C₁₀H₂₂

Decane

¹A_G

C_2h

1810

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1811

C₄F₆

perfluorobutadiene

¹A

C₂

1812

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1813

C₁₂H₈

biphenylene

¹A_g

D_2h

1814

C₁₂H₁₀

Heptalene

¹A

C₂

1815

S₂F₁₀

disulphur decafluoride

1816

C₁₄H₁₄

Bibenzyl

¹A

C₂

1817

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1818

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1819

C₁₆H₁₀

Pyrene

¹A_g

D_2h

1820

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1821

C₂₄H₁₂

Coronene

¹A_1G

D_6h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	HeH	Helium hydride	heh
4	Ca	Calcium atom	ca
5	Zn^-	Zinc atom anion	zn-
6	Zn⁺	Zinc atom cation	zn+
7	Ti^-	Titanium atom anion	ti-
8	Ti⁺	Titanium atom cation	ti+
9	Sn	Tin atom	sn
10	Sn⁺	Tin cation	sn+
11	SnH₄	Stannane	snh4
12	Sb	Antimony atom	sb
13	SbH	Antimony monohydride	sbh
14	SbH₃	Stibine	sbh3
15	Cr	Chromium atom	cr
16	Te	Tellurium atom	te
17	Te⁺	Tellurium atom cation	te+
18	TeH	Telluryl radical	teh
19	H₂Te	Hydrogen Telluride	h2te
20	Mn	Manganese atom	mn
21	I^-	Iodine atom anion	iodine-
22	I⁺	Iodine atom cation	iodine+
23	Fe	Iron atom	fe
24	Xe	Xenon atom	xe
25	NeH	neon hydrogen	neh
26	XeH⁺	Xenon, protonated	xeh+
27	Co	Cobalt atom	cobalt
28	Ni	Nickel atom	ni
29	BC⁺	boron monocarbide cation	bc+
30	TiN	Titanium mononitride	tin
31	SbN	Antimony nitride	sbn
32	TeO	Tellurium monoxide	teo
33	Te₂	Tellurium diatomic	te2
34	CaOH	Calcium monohydroxide	caoh
35	CH₃SeH	Methane selenol	ch3seh
36	H₂ONH₃	Water Ammonia Dimer	h2onh3
37	NaBr	Sodium Bromide	nabr
38	KI	Potassium Iodide	ki
39	CaF	Calcium monofluoride	caf
40	CaCl	calcium monochloride	cacl
41	ZnF^-	Zinc monofluoride anion	znf-
42	ZnF⁺	Zinc monofluoride cation	znf+
43	AlI	Aluminum monoiodide	ali
44	SbF	Antimony monofluoride	sbf
45	SbCl	Antimony monochloride	sbcl
46	IO	Iodine monoxide	io
47	ClF^-	clorine monofluoride anion	clf-
48	HOI	Hypoiodous acid	hoi
49	FHF	Hydrogen difluoride	fhf
50	CH₃Cl⁺	Methyl chloride cation	ch3cl+
51	SiH₃I	Silyl Iodide	sih3i
52	C₃H₃	Propargyl radical	propargyl
53	C₃H₃^-	Propargyl anion	c3h3-
54	CuCN	Copper cyanide	cucn
55	HCNN	diazomethyl radical	hcnn
56	CH₂NN	diazomethane	ch2nn
57	C₂H₅N	Aziridine	c2h5n
58	NH₂BHNH₂	diaminoborane	nh2bhnh2
59	CH₃NHCH₃	Dimethylamine	ch3nhch3
60	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
61	BO₂	Boron dioxide	bo2
62	SiO₂	silicon dioxide	sio2
63	SCTe	Carbon sulfide Telluride	scte
64	TeO₂	Tellurium Dioxide	teo2
65	CS₂H⁺	Carbon disulfide, protonated	cs2h+
66	HNCO	Isocyanic acid	hnco
67	HNNO	nitrosoazane	hnno
68	HNO₂	Nitrous acid	hno2
69	HCCOH	ethynol	hccoh
70	CH₃CO^-	Acetyl anion	ch3co-
71	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
72	CH₃OOH	Methyl peroxide	ch3ooh
73	H₂OH₂CO	water formaldehyde dimer	h2oh2co
74	CH₃CH₂OH	Ethanol	etoh
75	CH₃OCH₃	Dimethyl ether	meome
76	CH₃OHH₂O	methanol water dimer	ch3ohh2o
77	H₂OCH₃OH	water methanol dimer	h2och3oh
78	FCN	Cyanogen fluoride	fcn
79	ClCN	chlorocyanogen	clcn
80	MgCl₂	Magnesium dichloride	mgcl2
81	CaF₂	Calcium difluoride	caf2
82	INO	Nitrosyl iodide	ino
83	SiCl₂	Dichlorosilylene	sicl2
84	FOO	Dioxygen monofluoride radical	foo
85	ClOO	chloroperoxy radical	cloo
86	ClS₂	Sulfur chloride	cls2
87	NF₂	Difluoroamino radical	nf2
88	F₂O	Difluorine monoxide	f2o
89	Cl₂O	Dichlorine monoxide	cl2o
90	I₃^-	triiodide	i3-
91	BHF₂	Difluoroborane	bhf2
92	BHCl₂	Borane, dichloro-	bhcl2
93	CH₂ClI	chloroiodomethane	ch2cli
94	CH₂BrI	bromoiodomethane	ch2bri
95	CH₂CHF⁺	fluoroethene cation	ch2chf+
96	C₂H₃Cl	Ethene, chloro-	ch2chcl
97	C₂H₃Br	vinyl bromide	c2h3br
98	C₂H₃I	Vinyl iodide	c2h3i
99	C₂H₅F	fluoroethane	c2h5f
100	CH₃CH₂Cl	Ethyl chloride	c2h5cl
101	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
102	XeF₂	Xenon difluoride	xef2
103	C₄⁺	Carbon tetramer cation	c4+
104	C₄H₆	Cyclobutene	c822355
105	C₄H₆	Methylenecyclopropane	c6142730
106	CH₂CCHCH₃	1,2-Butadiene	butad12
107	CH₃CCCH₃	2-Butyne	c503173
108	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
109	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
110	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
111	B(CH₃)₃	trimethylborane	bme3
112	C(CH₃)₃	Tert-butyl radical	tbutyl
113	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
114	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
115	CH₃CH(CH₃)CH₃	Isobutane	isobutane
116	SiH(CH₃)₃	trimethylsilane	trimsi
117	P₄	Phosphorus tetramer	p4
118	C₃H₃N	acrylonitrile	ch2chcn
119	C₃H₇N	Cyclopropylamine	cpram
120	C₃H₇N	Azetidine	azet
121	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
122	N(CH₃)₃	Trimethylamine	trimeam
123	Li₂O₂	dilithium dioxide	li2o2
124	B₂O₂	Diboron dioxide	b2o2
125	NO₃	Nitrogen trioxide	no3
126	TeO₃	Tellurium trioxide	teo3
127	C₂H₂CO	cyclopropenone	c2h2co
128	HCCCHO	2-propynal	hcccho
129	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
130	H₂CS₃	thiocarbonic acid	h2cs3
131	C₂H₃NO	Nitrosoethylene	c2h3no
132	CH₃ONO	Methyl nitrite	ch3ono
133	C₃H₄O	2-Propyn-1-ol	c107197
134	C₃H₄O	Cyclopropanone	cpone
135	C₃H₄O	Methylketene	c6004440
136	NH₂CONH₂⁺	Urea cation	urea+
137	NH₂CSNH₂	Thiourea	thiourea
138	CH₃COOH	Acetic acid	ch3cooh
139	CH₃OCHO	methyl formate	ch3ocho
140	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
141	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
142	HCOOHH₂O	Formic acid water dimer	hcoohh2o
143	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
144	CH₃CONH₂	Acetamide	acetamide
145	C₃H₆O	Propylene oxide	prox
146	CH₃COCH₃	Acetone	acetone
147	C₃H₆S	Thietane	thietane
148	C₃H₆S	Thiirane, methyl-	methiirane
149	C₂H₆O₂	1,2-Ethanediol	ethdiol
150	CH₃SOCH₃	Dimethyl sulfoxide	dmso
151	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
152	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
153	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
154	C₃H₇SH	1-Propanethiol	prsh
155	CH₃CHSHCH₃	2-Propanethiol	isoprsh
156	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
157	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
158	Na₂F₂	Sodium Fluoride Dimer	na2f2
159	Na₂Cl₂	Disodium dichloride	na2cl2
160	C₂F₂	difluoroacetylene	c2f2
161	C₂Cl₂	dichloroacetylene	c2cl2
162	ClNO₂	Nitryl chloride	clno2
163	N₂F₂	(Z)-Difluorodiazene	n2f2_z
164	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
165	CCl₂O	Phosgene	cl2co
166	AlF₂Cl	Aluminum chloride difluoride	alclf2
167	AlFCl₂	Aluminum dichloride fluoride	alcl2f
168	AlCl₃	Aluminum trichloride	alcl3
169	AlBr₃	Aluminum Bromide	albr3
170	ClO₃	Chlorine trioxide	clo3
171	BrO₃^-	Bromate anion	bro3-
172	CF₃	Trifluoromethyl radical	cf3
173	CCl₃	Trichloromethyl radical	ccl3
174	NF₃⁺	Nitrogen trifluoride cation	nf3+
175	PF₃	Phosphorus trifluoride	pf3
176	PCl₃	Phosphorus trichloride	pcl3
177	SbF₃	Antimony Trifluoride	sbf3
178	SbCl₃	Antimony Trichloride	sbcl3
179	AsBr₃	Arsenic tribromide	asbr3
180	ClSSCl	Disulfur dichloride	s2cl2
181	IF₃	iodone trifluoride	if3
182	CHCl₃	Chloroform	chcl3
183	SiHCl₃	Trichlorosilane	sihcl3
184	CHF₂I	difluoroiodomethane	chf2i
185	CHFClI	fluorochloroiodomethane	chfcli
186	CHCl₂I	dichloroiodomethane	chcl2i
187	CHI₃	Iodoform	chi3
188	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
189	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
190	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
191	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
192	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
193	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
194	CH₃COF	Acetyl fluoride	ch3cof
195	CH₃COCl	Acetyl Chloride	ch3cocl
196	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
197	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
198	CH₂CFCH₃	2-fluoropropene	2fpro
199	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
200	C₅H₆	1,3-Cyclopentadiene	c542927
201	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
202	C₅H₆	3-Penten-1-yne, (E)-	c2004695
203	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
204	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
205	C₅H₆	Cyclopropylacetylene	c6746947
206	C₅H₇	1,3-pentadienyl radical	pdyl
207	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
208	C₅H₈	1,2-Pentadiene	c591957
209	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
210	C₅H₈	1,3-Pentadiene, (E)-	c2004708
211	C₅H₈	2,3-Pentadiene	c591968
212	C₅H₈	Cyclobutane, methylene-	c1120565
213	C₅H₈	Cyclopentene	c142290
214	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
215	C₅H₁₀	1-Butene, 2-methyl-	c563462
216	C₅H₁₀	2-Butene, 2-methyl-	c513359
217	C₅H₁₀	2-Pentene, (E)-	c646048
218	C₅H₁₀	2-Pentene, (Z)-	c627203
219	C₅H₁₀	Cyclopentane	c287923
220	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
221	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
222	C₅H₁₂	Butane, 2-methyl-	buta2
223	C₅H₁₂	Pentane	pentane
224	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
225	N₂O₃	Dinitrogen trioxide	n2o3
226	C₂H₃N₃	1H-1,2,4-Triazole	c288880
227	C₃H₄N₂	1H-Pyrazole	1hpyraz
228	C₄H₅N	(E)-2-Butenenitrile	c627269
229	C₄H₅N	(Z)-2-Butenenitrile	c1190767
230	C₄H₅N	2H-pyrrole	pyrrole2
231	C₄H₅N	3H-pyrrole	pyrrole3
232	C₄H₅N	Cyclopropanecarbonitrile	c5500210
233	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
234	C₃H₆N₂	3-Aminopropionitrile	c151188
235	C₅H₈	Bicyclo[2.1.0]pentane	c185944
236	C₅H₈	Spiropentane	c157404
237	C₄H₉N	Cyclobutylamine	cbam
238	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
239	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
240	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
241	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
242	CaCO₃	Calcium Carbonate	caco3
243	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
244	H₂SO₄	Sulfuric acid	h2so4
245	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
246	CH₃NO₃	Methyl nitrate	ch3no3
247	C₄H₄O	Furan	furan
248	C₄H₄O⁺	Furan cation	furan+
249	C₄H₄S	Thiophene	furans
250	C₃H₄O₂	β–Propiolactone	beta
251	C₃H₄O₂	2-Propenoic acid	propenoic2
252	CH₂CHCONH₂	Acrylamide	c79061
253	CH₅N₃S	Hydrazinecarbothioamide	c79196
254	C₄H₆O	Cyclobutanone	cbutone
255	C₄H₆O	Furan, 2,3-dihydro-	furan23h
256	CHOCHCHCH₃	2-Butenal	butenal2
257	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
258	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
259	C₂H₆N₂O	Urea, methyl-	c598505
260	C₃H₆O₂	1,3-Dioxolane	dioxolane
261	C₃H₇NO	Propanamide	propanam
262	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
263	C₄H₈O	Furan, tetrahydro-	thf
264	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
265	CH₃COCH₂CH₃	2-Butanone	buta2one
266	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
267	CHOCH₂CH₂CH₃	Butanal	butanal
268	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
269	C₃H₈O₂	Methane, dimethoxy-	c109875
270	C₃H₈O₂	Propylene glycol	c57556
271	C₃H₈S₂	1,3-Propanedithiol	c109808
272	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
273	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
274	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
275	C₄H₁₀O	Ethoxy ethane	etoet
276	C₄H₁₀O	Propane, 2-methoxy-	c598538
277	C₄H₁₀O⁺	1-Butanol cation	butanol1+
278	C₂H₅SC₂H₅	Diethyl sulfide	etset
279	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
280	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
281	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
282	FNO₃	Fluorine nitrate	fno3
283	ClFO₃	Perchloryl fluoride	clfo3
284	SO₂Cl₂	Sulfuryl chloride	so2cl2
285	F₃NO	Nitrogen trifluoride oxide	f3no
286	F₃PO	Phosphoryl fluoride	pf3o
287	Cl₃PO	Phosphoryl chloride	pcl3o
288	CF₄	Carbon tetrafluoride	cf4
289	SiF₄	Silicon tetrafluoride	sif4
290	CFCl₃	Trichloromonofluoromethane	cfcl3
291	GeF₄	Germanium tetrafluoride	gef4
292	CCl₄	Carbon tetrachloride	ccl4
293	CCl₄⁺	Carbon tetrachloride cation	ccl4+
294	SiCl₄	Silane, tetrachloro-	sicl4
295	CFClBrI	fluorochlorobromoiodomethane	cfclbri
296	CF₂I₂	difluorodiiodomethane	cf2i2
297	CCl₂I₂	dichlorodiiodomethane	ccl2i2
298	CBr₃I	tribromoiododmethane	cbr3i
299	CI₄	tetraiodomethane	ci4
300	SiI₄	silicon tetraiodide	sii4
301	CHClCCl₂	Trichloroethylene	chclccl2
302	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
303	HSO₃F	Fluorosulfonic acid	hso3f
304	CHClCCHCl	1,3-dichloroallene	chclcchcl
305	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
306	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
307	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
308	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
309	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
310	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
311	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
312	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
313	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
314	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
315	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
316	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
317	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
318	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
319	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
320	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
321	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
322	C₄H₉F	1-fluorobutane	butaf1
323	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
324	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
325	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
326	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
327	XeF₄	Xenon tetrafluoride	xef4
328	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
329	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
330	C₆H₅	phenyl	phenyl
331	C₆H₆	2,4-Hexadiyne	hexadiyne
332	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
333	C₆H₆	Benzene	benzene
334	C₆H₆⁺	Benzene cation	c6h6+
335	C₆H₈	(E)-hexa-1,3,5-triene	c821078
336	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
337	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
338	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
339	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
340	C₆H₈	3-Methylenecyclopentene	c930267
341	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
342	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
343	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
344	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
345	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
346	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
347	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
348	C₆H₁₀	1-Hexyne	hexyne1
349	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
350	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
351	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
352	C₆H₁₀	2-Hexyne	c764352
353	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
354	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
355	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
356	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
357	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
358	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
359	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
360	C₆H₁₂	3-methylenepentane	c760214
361	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
362	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
363	C₆H₁₂	Cyclopentane, methyl-	c96377
364	C₆H₁₂	Ethylcyclobutane	c4806615
365	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
366	C₆H₁₄	Hexane	hexane
367	C₆H₁₄	Pentane, 2-methyl-	penta2
368	C₆H₁₄	Pentane, 3-methyl-	penta3
369	C₄N₂	2-Butynedinitrile	c4n2
370	C₃H₃N₃	1,3,5-Triazine	triazine135
371	CH₃N₅	5-Aminotetrazole	c4418615
372	C₄H₄N₂	1,3-Diazine	diazine13
373	C₄H₄N₂	Pyridazine	pyridazine
374	C₄H₄N₂	Succinonitrile	c110612
375	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
376	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
377	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
378	C₅H₅N	E-2,4-pentadienenitrile	bdcn
379	C₅H₅N	Pyridine	pyridine
380	C₆H₆	Fulvene	fulvene
381	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
382	C₅H₇N	(E)-2-Pentenenitrile	c26294984
383	C₅H₇N	(E)-3-Pentenenitrile	c16529661
384	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
385	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
386	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
387	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
388	C₅H₉N	Pentanenitrile	c110598
389	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
390	C₅H₁₁N	Cyclopentanamine	cypentam
391	C₄H₁₂N₂	1,2-Butanediamine	c4426486
392	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
393	Li₂CO₃	Lithium Carbonate	li2co3
394	C₂O₄^--	oxalate anion	c2o4
395	C₄H₄O₂	2(5H)-Furanone	furanone
396	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
397	C₂H₄N₂O₂	Oxalamide	oxalamide
398	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
399	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
400	C₂H₄O₄	Formic acid dimer	fadimer
401	C₄H₅NO	3-Methylisoxazole	isox3m
402	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
403	C₄H₅NS	4-Methylthiazole	c693958
404	C₅H₆S	Thiophene, 2-methyl-	c554143
405	C₅H₆S	Thiophene, 3-methyl-	c616444
406	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
407	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
408	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
409	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
410	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
411	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
412	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
413	C₄H₆OS	Vinyl sulfoxide	c1115157
414	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
415	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
416	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
417	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
418	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
419	C₄H₇NO	2-Pyrrolidinone	c616455
420	C₄H₇NO	Methacrylamide	c79390
421	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
422	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
423	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
424	NH₂COOC₂H₅	Urethane	urethane
425	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
426	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
427	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
428	NH₂CONHC₂H₅	Urea, ethyl-	c625525
429	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
430	C₄H₈O₂	1,4-Dioxane	dioxan14
431	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
432	C₄H₈OS	s-Ethyl thioacetate	c625605
433	C₃H₈O₃	1,2,3-Propanetriol	glycerin
434	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
435	C₄H₉NO	Butanamide	c541355
436	C₄H₉NO	Propanamide, 2-methyl-	c563837
437	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
438	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
439	C₅H₁₀O	2-Pentanone	mpk
440	C₅H₁₀O	Cyclopentanol	c96413
441	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
442	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
443	C₅H₁₀S	Cyclopentanethiol	c1679078
444	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
445	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
446	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
447	C₄H₁₀O₂	1,3-Butanediol	budiol13
448	C₄H₁₀O₂	1,4-Butanediol	budiol14
449	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
450	C₄H₁₀OS	Diethyl sulfoxide	c70291
451	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
452	C₄H₁₁NO	Diethylhydroxylamine	c3710847
453	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
454	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
455	C₅H₁₂O	1-Pentanol	pentanol1
456	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
457	C₅H₁₂O	2-Pentanol	peol2
458	C₅H₁₂O	Butane, 1-methoxy-	meobu
459	C₅H₁₂O	Propane, 1-ethoxy-	proet
460	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
461	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
462	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
463	C₅H₁₂S	1-Pentanethiol	c110667
464	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
465	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
466	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
467	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
468	C₅H₁₂S	Ethyl propyl sulfide	c4110503
469	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
470	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
471	CF₃CN	Acetonitrile, trifluoro-	cf3cn
472	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
473	C₂F₄	Tetrafluoroethylene	c2f4
474	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
475	C₂FCl₃	fluorotrichloroethene	c2fcl3
476	C₂Cl₄	Tetrachloroethylene	c2cl4
477	PF₅	Phosphorus pentafluoride	pf5
478	PCl₅	Phosphorus pentachloride	pcl5
479	SbCl₅	Antimony pentachloride	sbcl5
480	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
481	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
482	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
483	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
484	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
485	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
486	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
487	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
488	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
489	C₆H₅CH₂	benzyl radical	benzyl
490	C₆H₅CH₃	toluene	toluene
491	C₇H₈	cycloheptatriene	cht
492	C₇H₈	Quadricyclane	qucy
493	C₇H₁₂	Norbornane	nor
494	C₇H₁₆	3-methylhexane	hex3m
495	C₇H₁₆	heptane	heptane
496	C₆H₇N	2-Methylpyridine	mp
497	C₆H₅NH₂	aniline	aniline
498	N₂O₅	Dinitrogen pentoxide	n2o5
499	C₄H₂O₃	Maleic Anhydride	malan
500	C₆H₅O	phenoxy radical	phenoxy

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

HeH

Helium hydride

heh

Calcium atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

SnH₄

Stannane

snh4

Antimony atom

SbH

Antimony monohydride

sbh

SbH₃

Stibine

sbh3

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

TeH

Telluryl radical

teh

H₂Te

Hydrogen Telluride

h2te

Manganese atom

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Iron atom

Xenon atom

NeH

neon hydrogen

neh

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

BC⁺

boron monocarbide cation

bc+

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

CaOH

Calcium monohydroxide

caoh

CH₃SeH

Methane selenol

ch3seh

H₂ONH₃

Water Ammonia Dimer

h2onh3

NaBr

Sodium Bromide

nabr

Potassium Iodide

CaF

Calcium monofluoride

caf

CaCl

calcium monochloride

cacl

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

AlI

Aluminum monoiodide

ali

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

Iodine monoxide

ClF^-

clorine monofluoride anion

clf-

HOI

Hypoiodous acid

hoi

FHF

Hydrogen difluoride

fhf

CH₃Cl⁺

Methyl chloride cation

ch3cl+

SiH₃I

Silyl Iodide

sih3i

C₃H₃

Propargyl radical

propargyl

C₃H₃^-

Propargyl anion

c3h3-

CuCN

Copper cyanide

cucn

HCNN

diazomethyl radical

hcnn

CH₂NN

diazomethane

ch2nn

C₂H₅N

Aziridine

c2h5n

NH₂BHNH₂

diaminoborane

nh2bhnh2

CH₃NHCH₃

Dimethylamine

ch3nhch3

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

BO₂

Boron dioxide

bo2

SiO₂

silicon dioxide

sio2

SCTe

Carbon sulfide Telluride

scte

TeO₂

Tellurium Dioxide

teo2

CS₂H⁺

Carbon disulfide, protonated

cs2h+

HNCO

Isocyanic acid

hnco

HNNO

nitrosoazane

hnno

HNO₂

Nitrous acid

hno2

HCCOH

ethynol

hccoh

CH₃CO^-

Acetyl anion

ch3co-

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

CH₃OOH

Methyl peroxide

ch3ooh

H₂OH₂CO

water formaldehyde dimer

h2oh2co

CH₃CH₂OH

Ethanol

etoh

CH₃OCH₃

Dimethyl ether

meome

CH₃OHH₂O

methanol water dimer

ch3ohh2o

H₂OCH₃OH

water methanol dimer

h2och3oh

FCN

Cyanogen fluoride

fcn

ClCN

chlorocyanogen

clcn

MgCl₂

Magnesium dichloride

mgcl2

CaF₂

Calcium difluoride

caf2

INO

Nitrosyl iodide

ino

SiCl₂

Dichlorosilylene

sicl2

FOO

Dioxygen monofluoride radical

foo

ClOO

chloroperoxy radical

cloo

ClS₂

Sulfur chloride

cls2

NF₂

Difluoroamino radical

nf2

F₂O

Difluorine monoxide

f2o

Cl₂O

Dichlorine monoxide

cl2o

I₃^-

triiodide

i3-

BHF₂

Difluoroborane

bhf2

BHCl₂

Borane, dichloro-

bhcl2

CH₂ClI

chloroiodomethane

ch2cli

CH₂BrI

bromoiodomethane

ch2bri

CH₂CHF⁺

fluoroethene cation

ch2chf+

C₂H₃Cl

Ethene, chloro-

ch2chcl

C₂H₃Br

vinyl bromide

c2h3br

C₂H₃I

Vinyl iodide

c2h3i

C₂H₅F

fluoroethane

c2h5f

100

CH₃CH₂Cl

Ethyl chloride

c2h5cl

101

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

102

XeF₂

Xenon difluoride

xef2

103

C₄⁺

Carbon tetramer cation

c4+

104

C₄H₆

Cyclobutene

c822355

105

C₄H₆

Methylenecyclopropane

c6142730

106

CH₂CCHCH₃

1,2-Butadiene

butad12

107

CH₃CCCH₃

2-Butyne

c503173

108

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

109

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

110

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

111

B(CH₃)₃

trimethylborane

bme3

112

C(CH₃)₃

Tert-butyl radical

tbutyl

113

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

114

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

115

CH₃CH(CH₃)CH₃

Isobutane

isobutane

116

SiH(CH₃)₃

trimethylsilane

trimsi

117

P₄

Phosphorus tetramer

118

C₃H₃N

acrylonitrile

ch2chcn

119

C₃H₇N

Cyclopropylamine

cpram

120

C₃H₇N

Azetidine

azet

121

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

122

N(CH₃)₃

Trimethylamine

trimeam

123

Li₂O₂

dilithium dioxide

li2o2

124

B₂O₂

Diboron dioxide

b2o2

125

NO₃

Nitrogen trioxide

no3

126

TeO₃

Tellurium trioxide

teo3

127

C₂H₂CO

cyclopropenone

c2h2co

128

HCCCHO

2-propynal

hcccho

129

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

130

H₂CS₃

thiocarbonic acid

h2cs3

131

C₂H₃NO

Nitrosoethylene

c2h3no

132

CH₃ONO

Methyl nitrite

ch3ono

133

C₃H₄O

2-Propyn-1-ol

c107197

134

C₃H₄O

Cyclopropanone

cpone

135

C₃H₄O

Methylketene

c6004440

136

NH₂CONH₂⁺

Urea cation

urea+

137

NH₂CSNH₂

Thiourea

thiourea

138

CH₃COOH

Acetic acid

ch3cooh

139

CH₃OCHO

methyl formate

ch3ocho

140

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

141

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

142

HCOOHH₂O

Formic acid water dimer

hcoohh2o

143

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

144

CH₃CONH₂

Acetamide

acetamide

145

C₃H₆O

Propylene oxide

prox

146

CH₃COCH₃

Acetone

acetone

147

C₃H₆S

Thietane

thietane

148

C₃H₆S

Thiirane, methyl-

methiirane

149

C₂H₆O₂

1,2-Ethanediol

ethdiol

150

CH₃SOCH₃

Dimethyl sulfoxide

dmso

151

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

152

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

153

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

154

C₃H₇SH

1-Propanethiol

prsh

155

CH₃CHSHCH₃

2-Propanethiol

isoprsh

156

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

157

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

158

Na₂F₂

Sodium Fluoride Dimer

na2f2

159

Na₂Cl₂

Disodium dichloride

na2cl2

160

C₂F₂

difluoroacetylene

c2f2

161

C₂Cl₂

dichloroacetylene

c2cl2

162

ClNO₂

Nitryl chloride

clno2

163

N₂F₂

(Z)-Difluorodiazene

n2f2_z

164

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

165

CCl₂O

Phosgene

cl2co

166

AlF₂Cl

Aluminum chloride difluoride

alclf2

167

AlFCl₂

Aluminum dichloride fluoride

alcl2f

168

AlCl₃

Aluminum trichloride

alcl3

169

AlBr₃

Aluminum Bromide

albr3

170

ClO₃

Chlorine trioxide

clo3

171

BrO₃^-

Bromate anion

bro3-

172

CF₃

Trifluoromethyl radical

cf3

173

CCl₃

Trichloromethyl radical

ccl3

174

NF₃⁺

Nitrogen trifluoride cation

nf3+

175

PF₃

Phosphorus trifluoride

pf3

176

PCl₃

Phosphorus trichloride

pcl3

177

SbF₃

Antimony Trifluoride

sbf3

178

SbCl₃

Antimony Trichloride

sbcl3

179

AsBr₃

Arsenic tribromide

asbr3

180

ClSSCl

Disulfur dichloride

s2cl2

181

IF₃

iodone trifluoride

if3

182

CHCl₃

Chloroform

chcl3

183

SiHCl₃

Trichlorosilane

sihcl3

184

CHF₂I

difluoroiodomethane

chf2i

185

CHFClI

fluorochloroiodomethane

chfcli

186

CHCl₂I

dichloroiodomethane

chcl2i

187

CHI₃

Iodoform

chi3

188

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

189

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

190

CHClCHCl

Ethene, 1,2-dichloro-, (E)-

chclchcle

191

CHClCHCl

Ethene, 1,2-dichloro-, (Z)-

chclchclz

192

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

193

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

194

CH₃COF

Acetyl fluoride

ch3cof

195

CH₃COCl

Acetyl Chloride

ch3cocl

196

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

197

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

198

CH₂CFCH₃

2-fluoropropene

2fpro

199

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

200

C₅H₆

1,3-Cyclopentadiene

c542927

201

C₅H₆

1-Buten-3-yne, 2-methyl-

c78808

202

C₅H₆

3-Penten-1-yne, (E)-

c2004695

203

C₅H₆

3-Penten-1-yne, (Z)-

c1574409

204

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

205

C₅H₆

Cyclopropylacetylene

c6746947

206

C₅H₇

1,3-pentadienyl radical

pdyl

207

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

208

C₅H₈

1,2-Pentadiene

c591957

209

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

210

C₅H₈

1,3-Pentadiene, (E)-

c2004708

211

C₅H₈

2,3-Pentadiene

c591968

212

C₅H₈

Cyclobutane, methylene-

c1120565

213

C₅H₈

Cyclopentene

c142290

214

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

215

C₅H₁₀

1-Butene, 2-methyl-

c563462

216

C₅H₁₀

2-Butene, 2-methyl-

c513359

217

C₅H₁₀

2-Pentene, (E)-

c646048

218

C₅H₁₀

2-Pentene, (Z)-

c627203

219

C₅H₁₀

Cyclopentane

c287923

220

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

221

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

222

C₅H₁₂

Butane, 2-methyl-

buta2

223

C₅H₁₂

Pentane

pentane

224

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

225

N₂O₃

Dinitrogen trioxide

n2o3

226

C₂H₃N₃

1H-1,2,4-Triazole

c288880

227

C₃H₄N₂

1H-Pyrazole

1hpyraz

228

C₄H₅N

(E)-2-Butenenitrile

c627269

229

C₄H₅N

(Z)-2-Butenenitrile

c1190767

230

C₄H₅N

2H-pyrrole

pyrrole2

231

C₄H₅N

3H-pyrrole

pyrrole3

232

C₄H₅N

Cyclopropanecarbonitrile

c5500210

233

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

234

C₃H₆N₂

3-Aminopropionitrile

c151188

235

C₅H₈

Bicyclo[2.1.0]pentane

c185944

236

C₅H₈

Spiropentane

c157404

237

C₄H₉N

Cyclobutylamine

cbam

238

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

239

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

240

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

241

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

242

CaCO₃

Calcium Carbonate

caco3

243

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

244

H₂SO₄

Sulfuric acid

h2so4

245

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

246

CH₃NO₃

Methyl nitrate

ch3no3

247

C₄H₄O

Furan

furan

248

C₄H₄O⁺

Furan cation

furan+

249

C₄H₄S

Thiophene

furans

250

C₃H₄O₂

β–Propiolactone

beta

251

C₃H₄O₂

2-Propenoic acid

propenoic2

252

CH₂CHCONH₂

Acrylamide

c79061

253

CH₅N₃S

Hydrazinecarbothioamide

c79196

254

C₄H₆O

Cyclobutanone

cbutone

255

C₄H₆O

Furan, 2,3-dihydro-

furan23h

256

CHOCHCHCH₃

2-Butenal

butenal2

257

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

258

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

259

C₂H₆N₂O

Urea, methyl-

c598505

260

C₃H₆O₂

1,3-Dioxolane

dioxolane

261

C₃H₇NO

Propanamide

propanam

262

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

263

C₄H₈O

Furan, tetrahydro-

thf

264

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

265

CH₃COCH₂CH₃

2-Butanone

buta2one

266

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

267

CHOCH₂CH₂CH₃

Butanal

butanal

268

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

269

C₃H₈O₂

Methane, dimethoxy-

c109875

270

C₃H₈O₂

Propylene glycol

c57556

271

C₃H₈S₂

1,3-Propanedithiol

c109808

272

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

273

C₄H₁₀O

2-Butanol, (.+/-.)-

butanol2

274

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

275

C₄H₁₀O

Ethoxy ethane

etoet

276

C₄H₁₀O

Propane, 2-methoxy-

c598538

277

C₄H₁₀O⁺

1-Butanol cation

butanol1+

278

C₂H₅SC₂H₅

Diethyl sulfide

etset

279

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

280

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

281

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

282

FNO₃

Fluorine nitrate

fno3

283

ClFO₃

Perchloryl fluoride

clfo3

284

SO₂Cl₂

Sulfuryl chloride

so2cl2

285

F₃NO

Nitrogen trifluoride oxide

f3no

286

F₃PO

Phosphoryl fluoride

pf3o

287

Cl₃PO

Phosphoryl chloride

pcl3o

288

CF₄

Carbon tetrafluoride

cf4

289

SiF₄

Silicon tetrafluoride

sif4

290

CFCl₃

Trichloromonofluoromethane

cfcl3

291

GeF₄

Germanium tetrafluoride

gef4

292

CCl₄

Carbon tetrachloride

ccl4

293

CCl₄⁺

Carbon tetrachloride cation

ccl4+

294

SiCl₄

Silane, tetrachloro-

sicl4

295

CFClBrI

fluorochlorobromoiodomethane

cfclbri

296

CF₂I₂

difluorodiiodomethane

cf2i2

297

CCl₂I₂

dichlorodiiodomethane

ccl2i2

298

CBr₃I

tribromoiododmethane

cbr3i

299

CI₄

tetraiodomethane

ci4

300

SiI₄

silicon tetraiodide

sii4

301

CHClCCl₂

Trichloroethylene

chclccl2

302

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

303

HSO₃F

Fluorosulfonic acid

hso3f

304

CHClCCHCl

1,3-dichloroallene

chclcchcl

305

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

306

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

307

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

308

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

309

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

310

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

311

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

312

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

313

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

314

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

315

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

316

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

317

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

318

CH₃CClCHCH₃

2-Butene, 2-chloro-, (E)-

bute2cl2e

319

CH₃CClCHCH₃

2-Butene, 2-chloro-, (Z)-

bute2cl2z

320

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

321

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

322

C₄H₉F

1-fluorobutane

butaf1

323

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

324

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

325

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

326

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

327

XeF₄

Xenon tetrafluoride

xef4

328

C₆H₄

(E)-Hexa-1,5-diyne-3-ene

c6h4e

329

C₆H₄

(Z)-Hexa-1,5-diyne-3-ene

c6h4z

330

C₆H₅

phenyl

331

C₆H₆

2,4-Hexadiyne

hexadiyne

332

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

333

C₆H₆

Benzene

benzene

334

C₆H₆⁺

Benzene cation

c6h6+

335

C₆H₈

(E)-hexa-1,3,5-triene

c821078

336

C₆H₈

(Z)-hexa-1,3,5-triene

hexatri135

337

C₆H₈

(Z)-hexa-2,3,4-triene

hetr234c

338

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

339

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

340

C₆H₈

3-Methylenecyclopentene

c930267

341

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

342

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

343

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

344

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

345

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

346

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

347

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

348

C₆H₁₀

1-Hexyne

hexyne1

349

C₆H₁₀

2,4-Hexadiene, (E,E)-

hexdi24ee

350

C₆H₁₀

2,4-Hexadiene, (E,Z)-

hexdi24ez

351

C₆H₁₀

2,4-Hexadiene, (Z,Z)-

hexdi24zz

352

C₆H₁₀

2-Hexyne

c764352

353

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

354

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

355

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

356

C₆H₁₂

(1R,2R)-1,2-dimethylcyclobutane

dmcb12t

357

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

358

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

359

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

360

C₆H₁₂

3-methylenepentane

c760214

361

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

362

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

363

C₆H₁₂

Cyclopentane, methyl-

c96377

364

C₆H₁₂

Ethylcyclobutane

c4806615

365

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

366

C₆H₁₄

Hexane

hexane

367

C₆H₁₄

Pentane, 2-methyl-

penta2

368

C₆H₁₄

Pentane, 3-methyl-

penta3

369

C₄N₂

2-Butynedinitrile

c4n2

370

C₃H₃N₃

1,3,5-Triazine

triazine135

371

CH₃N₅

5-Aminotetrazole

c4418615

372

C₄H₄N₂

1,3-Diazine

diazine13

373

C₄H₄N₂

Pyridazine

pyridazine

374

C₄H₄N₂

Succinonitrile

c110612

375

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

376

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

377

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

378

C₅H₅N

E-2,4-pentadienenitrile

bdcn

379

C₅H₅N

Pyridine

pyridine

380

C₆H₆

Fulvene

fulvene

381

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

382

C₅H₇N

(E)-2-Pentenenitrile

c26294984

383

C₅H₇N

(E)-3-Pentenenitrile

c16529661

384

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

385

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

386

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

387

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

388

C₅H₉N

Pentanenitrile

c110598

389

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

390

C₅H₁₁N

Cyclopentanamine

cypentam

391

C₄H₁₂N₂

1,2-Butanediamine

c4426486

392

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

393

Li₂CO₃

Lithium Carbonate

li2co3

394

C₂O₄^--

oxalate anion

c2o4

395

C₄H₄O₂

2(5H)-Furanone

furanone

396

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

397

C₂H₄N₂O₂

Oxalamide

oxalamide

398

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

399

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

400

C₂H₄O₄

Formic acid dimer

fadimer

401

C₄H₅NO

3-Methylisoxazole

isox3m

402

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

403

C₄H₅NS

4-Methylthiazole

c693958

404

C₅H₆S

Thiophene, 2-methyl-

c554143

405

C₅H₆S

Thiophene, 3-methyl-

c616444

406

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

407

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

408

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

409

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

410

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

411

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

412

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

413

C₄H₆OS

Vinyl sulfoxide

c1115157

414

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

415

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

416

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

417

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

418

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

419

C₄H₇NO

2-Pyrrolidinone

c616455

420

C₄H₇NO

Methacrylamide

c79390

421

C₄H₇NO

Oxazole, 4,5-dihydro-2-methyl-

c1120645

422

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

423

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

424

NH₂COOC₂H₅

Urethane

urethane

425

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

426

C₅H₈O

Furan, 2,3-dihydro-5-methyl-

c1487156

427

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

428

NH₂CONHC₂H₅

Urea, ethyl-

c625525

429

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

430

C₄H₈O₂

1,4-Dioxane

dioxan14

431

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

432

C₄H₈OS

s-Ethyl thioacetate

c625605

433

C₃H₈O₃

1,2,3-Propanetriol

glycerin

434

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

435

C₄H₉NO

Butanamide

c541355

436

C₄H₉NO

Propanamide, 2-methyl-

c563837

437

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

438

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

439

C₅H₁₀O

2-Pentanone

mpk

440

C₅H₁₀O

Cyclopentanol

c96413

441

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

442

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

443

C₅H₁₀S

Cyclopentanethiol

c1679078

444

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

445

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

446

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

447

C₄H₁₀O₂

1,3-Butanediol

budiol13

448

C₄H₁₀O₂

1,4-Butanediol

budiol14

449

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

450

C₄H₁₀OS

Diethyl sulfoxide

c70291

451

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

452

C₄H₁₁NO

Diethylhydroxylamine

c3710847

453

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

454

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

455

C₅H₁₂O

1-Pentanol

pentanol1

456

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

457

C₅H₁₂O

2-Pentanol

peol2

458

C₅H₁₂O

Butane, 1-methoxy-

meobu

459

C₅H₁₂O

Propane, 1-ethoxy-

proet

460

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

461

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

462

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

463

C₅H₁₂S

1-Pentanethiol

c110667

464

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

465

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

466

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

467

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

468

C₅H₁₂S

Ethyl propyl sulfide

c4110503

469

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

470

C₅H₁₂S

Propane, 2-methyl-2-(methylthio)-

c6163640

471

CF₃CN

Acetonitrile, trifluoro-

cf3cn

472

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

473

C₂F₄

Tetrafluoroethylene

c2f4

474

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

475

C₂FCl₃

fluorotrichloroethene

c2fcl3

476

C₂Cl₄

Tetrachloroethylene

c2cl4

477

PF₅

Phosphorus pentafluoride

pf5

478

PCl₅

Phosphorus pentachloride

pcl5

479

SbCl₅

Antimony pentachloride

sbcl5

480

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

481

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

482

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

483

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

484

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

485

C₄H₈Cl₂

Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)-

c2211678

486

C₄H₈Cl₂

Butane, 2,3-dichloro-, (r*,s*)-

c4028562

487

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

488

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

489

C₆H₅CH₂

benzyl radical

benzyl

490

C₆H₅CH₃

toluene

491

C₇H₈

cycloheptatriene

cht

492

C₇H₈

Quadricyclane

qucy

493

C₇H₁₂

Norbornane

nor

494

C₇H₁₆

3-methylhexane

hex3m

495

C₇H₁₆

heptane

496

C₆H₇N

2-Methylpyridine

497

C₆H₅NH₂

aniline

498

N₂O₅

Dinitrogen pentoxide

n2o5

499

C₄H₂O₃

Maleic Anhydride

malan

500

C₆H₅O

phenoxy radical

phenoxy

501

C₅H₅NO

2(1H)-Pyridinone

c72762006

502

C₅H₅NO

2(3H)-Pyridinone

c9000048

503

C₅H₅NO

2(5H)-Pyridinone

c9000037

504

C₅H₅NO

2-Pyridinol

c109104

505

C₅H₅NO

3(2H)-Pyridinone

c9000004

506

C₅H₅NO

3(4H)-Pyridinone

c9000026

507

C₅H₅NO

3(6H)-Pyridinone

c9000015

508

C₅H₅NO

3-Pyridinol

c109002

509

C₅H₅NO

4(1H)-Pryidinone

c9000060

510

C₅H₅NO

4(3H)-Pryidinone

c9000059

511

C₅H₅NO

4-Pyridinol

c626642

512

C₆H₅OH

phenol

513

C₆H₆O

2,4-Cyclohexadienone

c24599573

514

C₆H₅SH

Benzenethiol

phsh

515

C₄H₈O₂S

Sulfolane

sulfolane

516

CH(C₂H₃)₃

trivinyl methane

tvm

517

C₆H₁₂O

hexanal

c6h12o

518

CF₃COCl

trifluoroacetyl chloride

cf3cocl

519

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

520

CF₃CHCl₂

1,1-Dichloro-2,2,2-trifluoroethane

cf3chcl2

521

CHCl₂CClF₂

Ethane, 1,2,2-trichloro-1,1-difluoro-

chcl2cclf2

522

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

523

C₆H₅Br

bromobenzene

bzbr

524

C₆H₅CCH

phenylacetylene

phac

525

C₆H₅CHCH₂

Styrene

styrene

526

C₈H₈

cubane

527

C₈H₈

cyclooctatetraene

cot

528

C₆H₅CH₂CH₃

Ethylbenzene

etbz

529

CH₃C₆H₄CH₃

meta-xylene

mxylene

530

CH₃C₆H₄CH₃

paraxylene

pxylene

531

C₈H₁₆

cyclooctane

cyclooct

532

C₈H₁₈

Octane

c8h18

533

C₆H₅CN

phenyl cyanide

phcn

534

C₄O₄^--

squarate dianion

c4o4--

535

S₈

Octasulfur

536

C₄H₄N₂O₂

Uracil

uracil

537

C₆H₅OCH₃

Anisole

anisole

538

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

539

CF₃CCl₃

1,1,1-trifluoro-2,2,2-trichloroethane

cf3ccl3

540

C₂F₆

hexafluoroethane

c2f6

541

IF₇

Iodine heptafluoride

if7

542

C₆H₄F₂

metadifluorobenzene

mdfb

543

C₉H₁₂

n-propyl benzene

prbz

544

C₈H₇N

Indole

indole

545

C₆H₅NO₂

Nitrobenzene

c6h5no2

546

C₁₀H₁₆

adamantane

547

C₃F₈

perfluoropropane

c3f8

548

Fe(CO)₅

Iron pentacarbonyl

ipc

549

Fe(C₅H₅)₂

ferrocene

fecp2

550

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

551

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

552

C₁₂H₈

Acenaphthylene

acenaph

553

C₁₂H₁₀

biphenyl

554

C₆H₁₂O₆

Inositol

inositol

555

C₆F₆

hexafluorobenzene

c6f6

556

C₁₃H₁₀

Fluorene

fluorene

557

C₁₄H₁₀

Anthracene

anth

558

C₁₄H₁₀

Phenanthrene

phenanthrene

559

C₁₈H₁₂

Tetracene

tetracene

560

C₆₀

Buckminsterfullerene

c60

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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