CCCBDB List of Species with completed calculations

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List of which calculations are completed at CCD /6-31G**

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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	¹S	K_h
45	Ca^-	Calcium atom anion	²D	K_h
46	Ca⁺	Calcium atom cation	²S	K_h
47	Zn	Zinc atom	¹S	K_h
48	BeH	beryllium monohydride	²Σ	C_∞v
49	BeH^-	berylium monohydride anion	¹Σ	C_∞v
50	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
51	MgH	magnesium monohydride	²Σ	C_∞v
52	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
53	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
54	CaH	Calcium monohydride	²Σ	C_∞v
55	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
56	TiH	Titanium monohydride	⁴Φ	C_∞v
57	ZnH	Zinc monohydride	²Σ	C_∞v
58	ZnH⁺	Zinc, protonated
59	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
60	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
61	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
62	BeH₂⁺	Beryllium dihydride cation
63	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
64	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
65	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
66	B	Boron atom	²P	K_h
67	B	Boron atom	⁴P	K_h
68	B^-	Boron atom anion	³P	K_h
69	B⁺	Boron atom cation	¹S	K_h
70	Al	Aluminum atom	²P	K_h
71	Al^-	Aluminum atom anion	³P	K_h
72	Al⁺	Aluminum atom cation	¹S	K_h
73	Sc	Scandium atom	²D	K_h
74	Sc⁺	Scandium cation	³D	K_h
75	Ga	Gallium atom	²P
76	Ga^-	Gallium atom anion	³P	O_h
77	Ga⁺	Gallium atom cation	¹S
78	BH	Boron monohydride	¹Σ	C_∞v
79	BH	Boron monohydride	³Π	C_∞v
80	BH^-	boron monohydride anion	²Π	C_∞v
81	BH^-	boron monohydride anion	⁴Σ	C_∞v
82	BH⁺	boron monohydride cation	²Σ	C_∞v
83	AlH	aluminum monohydride	¹Σ	C_∞v
84	AlH^-	aluminum monohydride anion	²Π	C_∞v
85	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
86	ScH	Scandium monohydride	¹Σ	C_∞v
87	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
88	GaH	Gallium monohydride	¹Σ	C_∞v
89	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
90	BH₂	boron dihydride	²A₁	C_2v
91	BH₂^-	boron dihydride anion	³B₁	C_2v
92	BH₂^-	boron dihydride anion	¹A₁	C_2v
93	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
94	AlH₂	aluminum dihydride	²A₁	C_2v
95	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
96	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
97	BH₃	boron trihydride	¹A₁^'	D_3h
98	BH₃^-	boron trihydride anion	²A₂^"	D_3h
99	BH₃⁺	boron trihydride cation	²E^'	D_3h
100	BH₃⁺	boron trihydride cation	²B₂	C_2v
101	BH₃⁺	boron trihydride cation		C_2v
102	AlH₃	aluminum trihydride	¹A₁^'	D_3h
103	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
104	AlH₃^-	aluminum trihydride anion		C_3v
105	AlH₃⁺	aluminum trihydride cation	²E	D_3h
106	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
107	ScH₃	Scandium trihydride	¹A₁^'	D_3h
108	ScH₃	Scandium trihydride	¹A₁	C_3v
109	GaH₃	Gallium trihydride	¹A₁^'	D_3h
110	BH₄	borohydride	²B₂	C_2v
111	BH₄^-	borohydride anion	¹A₁	T_d
112	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
113	C	Carbon atom	³P₀	K_h
114	C	Carbon atom	³P₁	K_h
115	C^-	Carbon atom anion	⁴S	K_h
116	C^-	Carbon atom anion	²D	K_h
117	C⁺	Carbon atom cation	²P	K_h
118	Si	Silicon atom	³P	K_h
119	Si	Silicon atom	¹S	K_h
120	Si^-	Silicon atom anion	⁴S	K_h
121	Si⁺	Silicon atom cation	²P	K_h
122	Ti	Titanium atom	³F	K_h
123	Ge	Germanium atom	³P	K_h
124	Ge^-	Germanium anion	⁴S	K_h
125	Ge⁺	Germanium cation	²P	K_h
126	CH	Methylidyne	²Π_1/2	C_∞v
127	CH	Methylidyne	⁴Σ^-	C_∞v
128	CH^-	methylidyne anion	³Σ	C_∞v
129	CH⁺	Methylidyne cation	¹Σ	C_∞v
130	SiH	Silylidyne	²Π	C_∞v
131	SiH^-	silicon monohydride anion	³Σ	C_∞v
132	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
133	GeH	germylidene	²Π	C_∞v
134	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
135	CH₂	Methylene	³B₁	C_2v
136	CH₂	Methylene	³Σ_G	D_∞h
137	CH₂	Methylene	¹A₁	C_2v
138	CH₂^-	methylene anion	²B₁	C_2v
139	CH₂⁺	methylene cation	²A₁	C_2v
140	CH₂⁺	methylene cation	²Π	D_∞h
141	SiH₂	silicon dihydride	¹A₁	C_2v
142	SiH₂	silicon dihydride	³B₁	C_2v
143	SiH₂^-	silicon dihydride anion	²B₁	C_2v
144	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
145	GeH₂	germylene	¹A₁	C_2v
146	GeH₂^-	germylene anion	²B₁	C_2v
147	CH₃	Methyl radical	²A₁	D_3h
148	CH₃^-	methyl anion	¹A₁	C_3v
149	CH₃⁺	methyl cation	¹A₁^'	D_3h
150	SiH₃	Silyl radical	²A₁	C_3v
151	SiH₃^-	Silyl anion	¹A₁	C_3v
152	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
153	GeH₃	Germyl radical	²A₁	C_3v
154	GeH₃⁺	germyl cation	¹A₁^'	D_3h
155	CD₄	methane-d4	¹A₁	T_d
156	CH₂D₂	methane-d2	¹A₁	C_2v
157	CH₃D	methane-d	¹A₁	C_3v
158	CH₄	Methane	¹A₁	T_d
159	CH₄^-	Methane anion	²A₁	T_d
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	DF	Hydrofluoric acid-d	¹Σ	C_∞v
265	HF	Hydrogen fluoride	¹Σ	C_∞v
266	HF^-	hydrogen fluoride anion	²Σ	C_∞v
267	HF⁺	hydrogen fluoride cation	²Π	C_∞v
268	DCl	Hydrochloric acid-d	¹Σ	C_∞v
269	HCl	Hydrogen chloride	¹Σ	C_∞v
270	HCl^-	hydrogen chloride anion	²Σ	C_∞v
271	HCl⁺	hydrogen chloride cation	²Π	C_∞v
272	HBr	hydrogen bromide	¹Σ	C_∞v
273	HBr^-	hydrogen bromide anion	²Σ	C_∞v
274	HBr⁺	hydrogen bromide cation	²Π	C_∞v
275	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
276	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
277	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
278	Ne	Neon atom	¹S	K_h
279	Ne	Neon atom
280	Ne^-	Neon atom anion	²S	K_h
281	Ne⁺	Neon atom cation	²P	K_h
282	Ar	Argon atom	¹S	K_h
283	Ar^-	Argon atom anion	²S	K_h
284	Ar⁺	Argon atom cation	²P	K_h
285	Kr	Krypton atom	¹S	K_h
286	Kr⁺	Krypton cation	²P	K_h
287	HeLi⁺	Helium Lithium cation
288	NeH	neon hydrogen	²Σ	C_∞v
289	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
290	ArH⁺	Argon hydride cation	¹Σ	C_∞v
291	KrH⁺	Protonated Krypton	¹Σ	C_∞v
292	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
293	Li₂	Lithium diatomic	¹Σ_g	D_∞v
294	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
295	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
296	NaLi	lithium sodium	¹Σ	C_∞v
297	NaLi^-	lithium sodium anion	²Σ	C_∞v
298	NaLi⁺	lithium sodium cation	²Σ	C_∞v
299	LiK	Lithium Potassium	¹Σ	C_∞v
300	Na₂	Sodium diatomic	¹Σ_g	D_∞h
301	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
302	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
303	NaK	Sodium Potassium	¹Σ	C_∞v
304	NaK⁺	Sodium Potassium diatomic cation		1
305	K₂	Potassium diatomic	¹Σ_g	D_∞h
306	LiBe	Lithium Beryllium	²Σ	C_∞v
307	LiMg	Lithium magnesium	²Σ	C_∞v
308	NaBe	Sodium Beryllium	²Σ	C_∞v
309	NaMg	Sodium Magnesium	²Σ	C_∞v
310	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
311	Be₂	Beryllium diatomic	³Π_g	D_∞h
312	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
313	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
314	BeMg	Beryllium Magnesium	¹Σ	C_∞v
315	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
316	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
317	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
318	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
319	LiB	Lithium boride	³Π	C_∞v
320	LiAl	Lithium Aluminum
321	NaAl	Sodium aluminum	¹Σ	C_∞v
322	BeB	Beryllium monoboride	²Π	C_∞v
323	B₂	Boron diatomic	³Σ_g	D_∞h
324	B₂	Boron diatomic	¹Σ_g	D_∞h
325	B₂	Boron diatomic	⁵Σ_u	D_∞h
326	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
327	B₂⁺	Boron diatomic cation	²Π	D_∞h
328	BAl	Boron Aluminum	³Σ	C_∞v
329	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
330	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
331	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
332	BGa	Boron Gallium	³Σ	C_∞v
333	AlGa	Aluminum Gallium	³Σ	C_∞v
334	AlGa	Aluminum Gallium	¹Σ	C_∞v
335	Ga₂	Gallium diatomic	³P_iu
336	HBBH	Diborane(2)	³Σ_G	D_∞h
337	LiBH₄	Lithium borohydride	¹A₁	C_3v
338	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
339	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
340	B₂H₆	Diborane	¹A_g	D_2h
341	B₂H₆⁺	Diborane cation
342	Al₂H₆	dialane	¹A_G	D_2h
343	Ga₂H₆	digallane	¹A_G	D_2h
344	LiC	Lithium Carbide	⁴Σ	C_∞v
345	BeC	Beryllium Carbide	³Σ^-	C_∞v
346	BeC	Beryllium Carbide
347	CaC	Calcium monocarbide
348	BC	boron monocarbide	⁴Σ^-	C_∞v
349	BC	boron monocarbide	²Π	C_∞v
350	BC^-	boron monocarbide anion	³Π_u	C_∞v
351	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
352	BC⁺	boron monocarbide cation	³Σ	C_∞v
353	BC⁺	boron monocarbide cation	¹Σ	C_∞v
354	AlC	Aluminum carbide	⁴Σ	C_∞v
355	BSi	Boron silicide	⁴Σ	C_∞v
356	BSi	Boron silicide	²Σ	C_∞v
357	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
358	C₂	Carbon diatomic	³Π_u	D_∞h
359	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
360	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
361	C₂⁺	carbon diatomic cation	²Π	D_∞h
362	SiC	silicon monocarbide	³Σ	C_∞v
363	SiC	silicon monocarbide	¹Σ	C_∞v
364	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
365	SiC⁺	silicon monocarbide cation	²Π	C_∞v
366	Si₂	Silicon diatomic	¹Σ_g	D_∞h
367	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
368	Si₂⁺	silcon diatomic cation	²Π	D_∞h
369	GeC	Germanium monocarbide	¹Σ	C_∞v
370	GeC	Germanium monocarbide
371	SiGe	Silicon Germanium
372	Ge₂	Germanium diatomic	³Σ_g	D_∞h
373	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
374	C₂H	Ethynyl radical	²Σ	C_∞v
375	C₂H^-	Ethynyl anion	¹Σ	C_∞v
376	C₂H⁺	Ethynyl cation	³Π	C_∞v
377	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
378	ZnCH₂	Zinc methylene	³B₁	C_2v
379	ZnCH₂	Zinc methylene	¹A₁	C_2v
380	ZnCH₂	Zinc methylene	¹A^'	C_s
381	C₂H₂	Acetylene	¹Σ_g	D_∞h
382	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
383	C₂H₂⁺	acetylene cation
384	CCH₂	vinylidene	¹A₁	C_2v
385	CCH₂	vinylidene	³B₂	C_2v
386	H₂CC^-	vinylidene anion
387	HCCH^-	acetylene anion
388	HCCH^-	acetylene anion
389	Si₂H₂	disilyne
390	Si₂H₂	disilyne
391	Si₂H₂	disilyne
392	Si₂H₂	disilyne
393	CH₃Li	methyl lithium	¹A₁	C_3v
394	CuCH₃	monomethyl copper	¹A₁	C_3v
395	ZnCH₃	Zinc monomethyl	²A₁	C_3v
396	CH₂BH	methyleneborane	¹A₁	C_2v
397	C₂H₃	vinyl	²A^'	C_s
398	C₂H₃^-	vinyl anion	¹A^'	C_s
399	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
400	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
401	C₂H₄	Ethylene	¹A_g	D_2h
402	C₂H₄^-	Ethylene anion	²B_2g	D_2h
403	C₂H₄^-	Ethylene anion	²A_g	C_2h
404	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
405	C₂H₄⁺	Ethylene cation	²B₃	D₂
406	CH₃CH	methylmethylene	³A^"	C_s
407	CH₂SiH₂	silaethylene	¹A₁	C_2v
408	Si₂H₄	Disilene
409	Si₂H₄	Disilene
410	Si₂H₄	Disilene
411	CH₃BH₂	methylborane	¹A^'	C_s
412	C₂H₅	Ethyl radical	²A^'	C_s
413	C₂H₅^-	Ethyl anion	¹A^'	C_s
414	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
415	C₂H₆	Ethane	¹A_1g	D_3d
416	C₂H₆	Ethane	¹A₁^'	D_3h
417	C₂H₆⁺	ethane cation	²B_g	C_2h
418	C₂H₆⁺	ethane cation	²A_g	C_i
419	Si₂H₆	disilane	¹E_u	D_3d
420	GeH₃CH₃	methyl germane	¹A₁	C_3v
421	C₂H₇⁺	Ethane, protonated	¹A	C₂
422	LiN	Lithium Nitride	³Σ	C_∞v
423	LiN	Lithium Nitride	¹Σ	C_∞v
424	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
425	LiP	Lithium monophosphide
426	LiP	Lithium monophosphide
427	BeN	Beryllium mononitride	⁴Σ	C_∞v
428	BeN	Beryllium mononitride	²Π	C_∞v
429	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
430	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
431	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
432	MgN	Magnesium Nitride
433	MgN	Magnesium Nitride
434	BN^-	boron nitride anion	²Σ	C_∞v
435	AlN^-	aluminum mononitride anion	²Σ	C_∞v
436	AlN⁺	aluminum mononitride cation	²Π	C_∞v
437	BP	Boron monophosphide	³Π	C_∞v
438	BP	Boron monophosphide	¹Σ	C_∞v
439	AlP	Aluminum monophosphide	³Σ	C_∞v
440	AlP	Aluminum monophosphide	³Π	C_∞v
441	AlP	Aluminum monophosphide	¹Σ	C_∞v
442	GaN	Gallium mononitride	³Π	C_∞v
443	GaN	Gallium mononitride	¹Σ	C_∞v
444	GaP	Gallium monophosphide	³Σ	C_∞v
445	GaP	Gallium monophosphide	¹Σ	C_∞v
446	GaAs	Gallium arsenide	³Π
447	GaAs	Gallium arsenide	¹Σ
448	BN	boron nitride	³Π	C_∞v
449	BN	boron nitride	¹Σ	C_∞v
450	BN⁺	boron nitride cation	²Π	C_∞v
451	AlN	Aluminum nitride	³Π_i	C_∞v
452	AlN	Aluminum nitride	¹Σ	C_∞v
453	CN	Cyano radical	²Σ	C_∞v
454	CN^-	cyanide anion	¹Σ	C_∞v
455	CN⁺	Cyano cation	¹Σ	C_∞v
456	CP^-	carbon monophosphide anion	¹Σ	C_∞v
457	CP⁺	carbon monophosphide cation	³Σ	C_∞v
458	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
459	SiN^-	silicon mononitride anion	¹Σ	C_∞v
460	SiN⁺	silicon mononitride cation	³Π	C_∞v
461	SiP	Silicon monophosphide	²Π	C_∞v
462	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
463	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
464	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
465	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
466	N₂	Nitrogen diatomic
467	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
468	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
469	PN	Phosphorus mononitride	¹Σ	C_∞v
470	PN^-	phosphorus nitride anion	²Π	C_∞v
471	PN⁺	phosphorus nitride cation	²Π	C_∞v
472	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
473	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
474	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
475	AsN	Arsenic mononitride	¹Σ	C_∞v
476	AsP	Arsenic monophosphide	¹Σ	C_∞v
477	As₂	Arsenic diatomic	¹Σ_g	D_∞h
478	HNB	hydrogen nitrogen boron	²Σ	C_∞v
479	HNC	hydrogen isocyanide	¹Σ	C_∞v
480	HCN	Hydrogen cyanide	¹Σ	C_∞v
481	HCN^-	Hydrogen cyanide anion	²A^'	C_s
482	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
483	HNC⁺	hydrogen isocyanide cation
484	HCP⁺	Phosphaethyne cation
485	NNH	Dinitrogen monohydride	²A^'	C_s
486	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
487	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
488	LiNH₂	lithium amide
489	HBNH	Boranimine	¹Σ	C_∞v
490	CNH₂	Aminomethylidyne radical	²B₂	C_2v
491	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
492	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
493	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
494	HCNH	methyleneazane	²A^'	CS cis
495	HCNH	methyleneazane	²A^'	CS trans
496	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
497	H₂NN	Isodiazene
498	N₂H₂	(E)-diazene	¹A_g	C_2h
499	N₂H₂	(Z)-Diazene	¹A₁	C_2v
500	N₂H₂⁺	trans-diazene cation	²A_G	C_2h

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

Calcium atom

¹S

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

100

BH₃⁺

boron trihydride cation

²B₂

C_2v

101

BH₃⁺

boron trihydride cation

C_2v

102

AlH₃

aluminum trihydride

¹A₁^'

D_3h

103

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

104

AlH₃^-

aluminum trihydride anion

C_3v

105

AlH₃⁺

aluminum trihydride cation

²E

D_3h

106

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

107

ScH₃

Scandium trihydride

¹A₁^'

D_3h

108

ScH₃

Scandium trihydride

¹A₁

C_3v

109

GaH₃

Gallium trihydride

¹A₁^'

D_3h

110

BH₄

borohydride

²B₂

C_2v

111

BH₄^-

borohydride anion

¹A₁

T_d

112

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

113

Carbon atom

³P₀

K_h

114

Carbon atom

³P₁

K_h

115

C^-

Carbon atom anion

⁴S

K_h

116

C^-

Carbon atom anion

²D

K_h

117

C⁺

Carbon atom cation

²P

K_h

118

Silicon atom

³P

K_h

119

Silicon atom

¹S

K_h

120

Si^-

Silicon atom anion

⁴S

K_h

121

Si⁺

Silicon atom cation

²P

K_h

122

Titanium atom

³F

K_h

123

Germanium atom

³P

K_h

124

Ge^-

Germanium anion

⁴S

K_h

125

Ge⁺

Germanium cation

²P

K_h

126

Methylidyne

²Π_1/2

C_∞v

127

Methylidyne

⁴Σ^-

C_∞v

128

CH^-

methylidyne anion

³Σ

C_∞v

129

CH⁺

Methylidyne cation

¹Σ

C_∞v

130

SiH

Silylidyne

²Π

C_∞v

131

SiH^-

silicon monohydride anion

³Σ

C_∞v

132

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

133

GeH

germylidene

²Π

C_∞v

134

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

135

CH₂

Methylene

³B₁

C_2v

136

CH₂

Methylene

³Σ_G

D_∞h

137

CH₂

Methylene

¹A₁

C_2v

138

CH₂^-

methylene anion

²B₁

C_2v

139

CH₂⁺

methylene cation

²A₁

C_2v

140

CH₂⁺

methylene cation

²Π

D_∞h

141

SiH₂

silicon dihydride

¹A₁

C_2v

142

SiH₂

silicon dihydride

³B₁

C_2v

143

SiH₂^-

silicon dihydride anion

²B₁

C_2v

144

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

145

GeH₂

germylene

¹A₁

C_2v

146

GeH₂^-

germylene anion

²B₁

C_2v

147

CH₃

Methyl radical

²A₁

D_3h

148

CH₃^-

methyl anion

¹A₁

C_3v

149

CH₃⁺

methyl cation

¹A₁^'

D_3h

150

SiH₃

Silyl radical

²A₁

C_3v

151

SiH₃^-

Silyl anion

¹A₁

C_3v

152

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

153

GeH₃

Germyl radical

²A₁

C_3v

154

GeH₃⁺

germyl cation

¹A₁^'

D_3h

155

CD₄

methane-d4

¹A₁

T_d

156

CH₂D₂

methane-d2

¹A₁

C_2v

157

CH₃D

methane-d

¹A₁

C_3v

158

CH₄

Methane

¹A₁

T_d

159

CH₄^-

Methane anion

²A₁

T_d

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

Hydrofluoric acid-d

¹Σ

C_∞v

265

Hydrogen fluoride

¹Σ

C_∞v

266

HF^-

hydrogen fluoride anion

²Σ

C_∞v

267

HF⁺

hydrogen fluoride cation

²Π

C_∞v

268

DCl

Hydrochloric acid-d

¹Σ

C_∞v

269

HCl

Hydrogen chloride

¹Σ

C_∞v

270

HCl^-

hydrogen chloride anion

²Σ

C_∞v

271

HCl⁺

hydrogen chloride cation

²Π

C_∞v

272

HBr

hydrogen bromide

¹Σ

C_∞v

273

HBr^-

hydrogen bromide anion

²Σ

C_∞v

274

HBr⁺

hydrogen bromide cation

²Π

C_∞v

275

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

276

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

277

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

278

Neon atom

¹S

K_h

279

Neon atom

280

Ne^-

Neon atom anion

²S

K_h

281

Ne⁺

Neon atom cation

²P

K_h

282

Argon atom

¹S

K_h

283

Ar^-

Argon atom anion

²S

K_h

284

Ar⁺

Argon atom cation

²P

K_h

285

Krypton atom

¹S

K_h

286

Kr⁺

Krypton cation

²P

K_h

287

HeLi⁺

Helium Lithium cation

288

NeH

neon hydrogen

²Σ

C_∞v

289

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

290

ArH⁺

Argon hydride cation

¹Σ

C_∞v

291

KrH⁺

Protonated Krypton

¹Σ

C_∞v

292

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

293

Li₂

Lithium diatomic

¹Σ_g

D_∞v

294

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

295

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

296

NaLi

lithium sodium

¹Σ

C_∞v

297

NaLi^-

lithium sodium anion

²Σ

C_∞v

298

NaLi⁺

lithium sodium cation

²Σ

C_∞v

299

LiK

Lithium Potassium

¹Σ

C_∞v

300

Na₂

Sodium diatomic

¹Σ_g

D_∞h

301

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

302

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

303

NaK

Sodium Potassium

¹Σ

C_∞v

304

NaK⁺

Sodium Potassium diatomic cation

305

K₂

Potassium diatomic

¹Σ_g

D_∞h

306

LiBe

Lithium Beryllium

²Σ

C_∞v

307

LiMg

Lithium magnesium

²Σ

C_∞v

308

NaBe

Sodium Beryllium

²Σ

C_∞v

309

NaMg

Sodium Magnesium

²Σ

C_∞v

310

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

311

Be₂

Beryllium diatomic

³Π_g

D_∞h

312

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

313

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

314

BeMg

Beryllium Magnesium

¹Σ

C_∞v

315

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

316

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

317

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

318

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

319

LiB

Lithium boride

³Π

C_∞v

320

LiAl

Lithium Aluminum

321

NaAl

Sodium aluminum

¹Σ

C_∞v

322

BeB

Beryllium monoboride

²Π

C_∞v

323

B₂

Boron diatomic

³Σ_g

D_∞h

324

B₂

Boron diatomic

¹Σ_g

D_∞h

325

B₂

Boron diatomic

⁵Σ_u

D_∞h

326

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

327

B₂⁺

Boron diatomic cation

²Π

D_∞h

328

BAl

Boron Aluminum

³Σ

C_∞v

329

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

330

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

331

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

332

BGa

Boron Gallium

³Σ

C_∞v

333

AlGa

Aluminum Gallium

³Σ

C_∞v

334

AlGa

Aluminum Gallium

¹Σ

C_∞v

335

Ga₂

Gallium diatomic

³P_iu

336

HBBH

Diborane(2)

³Σ_G

D_∞h

337

LiBH₄

Lithium borohydride

¹A₁

C_3v

338

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

339

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

340

B₂H₆

Diborane

¹A_g

D_2h

341

B₂H₆⁺

Diborane cation

342

Al₂H₆

dialane

¹A_G

D_2h

343

Ga₂H₆

digallane

¹A_G

D_2h

344

LiC

Lithium Carbide

⁴Σ

C_∞v

345

BeC

Beryllium Carbide

³Σ^-

C_∞v

346

BeC

Beryllium Carbide

347

CaC

Calcium monocarbide

348

boron monocarbide

⁴Σ^-

C_∞v

349

boron monocarbide

²Π

C_∞v

350

BC^-

boron monocarbide anion

³Π_u

C_∞v

351

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

352

BC⁺

boron monocarbide cation

³Σ

C_∞v

353

BC⁺

boron monocarbide cation

¹Σ

C_∞v

354

AlC

Aluminum carbide

⁴Σ

C_∞v

355

BSi

Boron silicide

⁴Σ

C_∞v

356

BSi

Boron silicide

²Σ

C_∞v

357

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

358

C₂

Carbon diatomic

³Π_u

D_∞h

359

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

360

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

361

C₂⁺

carbon diatomic cation

²Π

D_∞h

362

SiC

silicon monocarbide

³Σ

C_∞v

363

SiC

silicon monocarbide

¹Σ

C_∞v

364

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

365

SiC⁺

silicon monocarbide cation

²Π

C_∞v

366

Si₂

Silicon diatomic

¹Σ_g

D_∞h

367

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

368

Si₂⁺

silcon diatomic cation

²Π

D_∞h

369

GeC

Germanium monocarbide

¹Σ

C_∞v

370

GeC

Germanium monocarbide

371

SiGe

Silicon Germanium

372

Ge₂

Germanium diatomic

³Σ_g

D_∞h

373

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

374

C₂H

Ethynyl radical

²Σ

C_∞v

375

C₂H^-

Ethynyl anion

¹Σ

C_∞v

376

C₂H⁺

Ethynyl cation

³Π

C_∞v

377

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

378

ZnCH₂

Zinc methylene

³B₁

C_2v

379

ZnCH₂

Zinc methylene

¹A₁

C_2v

380

ZnCH₂

Zinc methylene

¹A^'

C_s

381

C₂H₂

Acetylene

¹Σ_g

D_∞h

382

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

383

C₂H₂⁺

acetylene cation

384

CCH₂

vinylidene

¹A₁

C_2v

385

CCH₂

vinylidene

³B₂

C_2v

386

H₂CC^-

vinylidene anion

387

HCCH^-

acetylene anion

388

HCCH^-

acetylene anion

389

Si₂H₂

disilyne

390

Si₂H₂

disilyne

391

Si₂H₂

disilyne

392

Si₂H₂

disilyne

393

CH₃Li

methyl lithium

¹A₁

C_3v

394

CuCH₃

monomethyl copper

¹A₁

C_3v

395

ZnCH₃

Zinc monomethyl

²A₁

C_3v

396

CH₂BH

methyleneborane

¹A₁

C_2v

397

C₂H₃

vinyl

²A^'

C_s

398

C₂H₃^-

vinyl anion

¹A^'

C_s

399

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

400

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

401

C₂H₄

Ethylene

¹A_g

D_2h

402

C₂H₄^-

Ethylene anion

²B_2g

D_2h

403

C₂H₄^-

Ethylene anion

²A_g

C_2h

404

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

405

C₂H₄⁺

Ethylene cation

²B₃

D₂

406

CH₃CH

methylmethylene

³A^"

C_s

407

CH₂SiH₂

silaethylene

¹A₁

C_2v

408

Si₂H₄

Disilene

409

Si₂H₄

Disilene

410

Si₂H₄

Disilene

411

CH₃BH₂

methylborane

¹A^'

C_s

412

C₂H₅

Ethyl radical

²A^'

C_s

413

C₂H₅^-

Ethyl anion

¹A^'

C_s

414

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

415

C₂H₆

Ethane

¹A_1g

D_3d

416

C₂H₆

Ethane

¹A₁^'

D_3h

417

C₂H₆⁺

ethane cation

²B_g

C_2h

418

C₂H₆⁺

ethane cation

²A_g

C_i

419

Si₂H₆

disilane

¹E_u

D_3d

420

GeH₃CH₃

methyl germane

¹A₁

C_3v

421

C₂H₇⁺

Ethane, protonated

¹A

C₂

422

LiN

Lithium Nitride

³Σ

C_∞v

423

LiN

Lithium Nitride

¹Σ

C_∞v

424

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

425

LiP

Lithium monophosphide

426

LiP

Lithium monophosphide

427

BeN

Beryllium mononitride

⁴Σ

C_∞v

428

BeN

Beryllium mononitride

²Π

C_∞v

429

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

430

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

431

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

432

MgN

Magnesium Nitride

433

MgN

Magnesium Nitride

434

BN^-

boron nitride anion

²Σ

C_∞v

435

AlN^-

aluminum mononitride anion

²Σ

C_∞v

436

AlN⁺

aluminum mononitride cation

²Π

C_∞v

437

Boron monophosphide

³Π

C_∞v

438

Boron monophosphide

¹Σ

C_∞v

439

AlP

Aluminum monophosphide

³Σ

C_∞v

440

AlP

Aluminum monophosphide

³Π

C_∞v

441

AlP

Aluminum monophosphide

¹Σ

C_∞v

442

GaN

Gallium mononitride

³Π

C_∞v

443

GaN

Gallium mononitride

¹Σ

C_∞v

444

GaP

Gallium monophosphide

³Σ

C_∞v

445

GaP

Gallium monophosphide

¹Σ

C_∞v

446

GaAs

Gallium arsenide

³Π

447

GaAs

Gallium arsenide

¹Σ

448

boron nitride

³Π

C_∞v

449

boron nitride

¹Σ

C_∞v

450

BN⁺

boron nitride cation

²Π

C_∞v

451

AlN

Aluminum nitride

³Π_i

C_∞v

452

AlN

Aluminum nitride

¹Σ

C_∞v

453

Cyano radical

²Σ

C_∞v

454

CN^-

cyanide anion

¹Σ

C_∞v

455

CN⁺

Cyano cation

¹Σ

C_∞v

456

CP^-

carbon monophosphide anion

¹Σ

C_∞v

457

CP⁺

carbon monophosphide cation

³Σ

C_∞v

458

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

459

SiN^-

silicon mononitride anion

¹Σ

C_∞v

460

SiN⁺

silicon mononitride cation

³Π

C_∞v

461

SiP

Silicon monophosphide

²Π

C_∞v

462

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

463

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

464

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

465

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

466

N₂

Nitrogen diatomic

467

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

468

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

469

Phosphorus mononitride

¹Σ

C_∞v

470

PN^-

phosphorus nitride anion

²Π

C_∞v

471

PN⁺

phosphorus nitride cation

²Π

C_∞v

472

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

473

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

474

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

475

AsN

Arsenic mononitride

¹Σ

C_∞v

476

AsP

Arsenic monophosphide

¹Σ

C_∞v

477

As₂

Arsenic diatomic

¹Σ_g

D_∞h

478

HNB

hydrogen nitrogen boron

²Σ

C_∞v

479

HNC

hydrogen isocyanide

¹Σ

C_∞v

480

HCN

Hydrogen cyanide

¹Σ

C_∞v

481

HCN^-

Hydrogen cyanide anion

²A^'

C_s

482

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

483

HNC⁺

hydrogen isocyanide cation

484

HCP⁺

Phosphaethyne cation

485

NNH

Dinitrogen monohydride

²A^'

C_s

486

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

487

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

488

LiNH₂

lithium amide

489

HBNH

Boranimine

¹Σ

C_∞v

490

CNH₂

Aminomethylidyne radical

²B₂

C_2v

491

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

492

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

493

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

494

HCNH

methyleneazane

²A^'

CS cis

495

HCNH

methyleneazane

²A^'

CS trans

496

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

497

H₂NN

Isodiazene

498

N₂H₂

(E)-diazene

¹A_g

C_2h

499

N₂H₂

(Z)-Diazene

¹A₁

C_2v

500

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

501

CH₂NH

Methanimine

¹A^'

C_s

502

CH₂NH⁺

Methanimine cation

503

CHNH₂

aminomethylene

504

CHNH₂⁺

Aminocarbene cation

505

CH₂PH

Phosphaethene

¹A^'

C_s

506

BH₂NH₂

Boranamine

507

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

508

N₂H₄

Hydrazine

¹A

C₂

509

N₂H₄⁺

hydrazine cation

²A_G

C_2h

510

CH₃NH₂

methyl amine

¹A^'

C_s

511

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

512

SiH₃NH₂

Silane, amino

513

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

514

BH₃PH₃

borane phosphine

515

BH₃NH₃

borane ammonia

¹A₁

C_3v

516

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

517

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

518

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

519

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

520

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

521

N₂H₇⁺

ammonia ammonium dimer

522

LiO

lithium oxide

²Σ

C_∞v

523

LiO^-

lithium oxide anion

¹Σ

C_∞v

524

LiO^-

lithium oxide anion

³Σ

C_∞v

525

LiO⁺

lithium oxide cation

³Σ

C_∞v

526

LiO⁺

lithium oxide cation

¹Σ

C_∞v

527

LiS

Lithium monosulfide

²Π

C_∞v

528

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

529

NaO

sodium monoxide

²Σ

C_∞v

530

NaO^-

sodium oxide anion

¹Σ

C_∞v

531

NaO⁺

sodium oxide cation

³Σ

C_∞v

532

Potassium monoxide

²Σ

C_∞v

533

KO⁺

Potassium monoxide cation

³Σ

C_∞v

534

NaS

Sodium sulfide

²Π

C_∞v

535

CuO

Copper Monoxide

²Π

C_∞v

536

LiSe

Lithium monoselenide

537

BeO

beryllium oxide

¹Σ

C_∞v

538

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

539

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

540

MgO^-

magnesium oxide anion

²Σ

C_∞v

541

MgO⁺

magnesium oxide cation

²Π

C_∞v

542

CaO

Calcium monoxide

¹Σ

C_∞v

543

MgS^-

magnesium sulfide anion

²Σ

C_∞v

544

MgS⁺

magnesium sulfide cation

²Π

C_∞v

545

CaS

Calcium sulfide

¹Σ

C_∞v

546

ZnO

zinc monoxide

¹Σ

C_∞v

547

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

548

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

549

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

550

boron monoxide

²Σ

C_∞v

551

BO^-

boron monoxide anion

¹Σ

C_∞v

552

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

553

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

554

BS^-

boron monosulfide anion

¹Σ

C_∞v

555

BS⁺

boron monosulfide cation

¹Σ

C_∞v

556

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

557

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

558

ScO

Scandium monoxide

²Σ

C_∞v

559

GaO

Gallium monoxide

²Σ

C_∞v

560

GaS

Gallium monosulfide

561

BO⁺

boron monoxide cation

¹Σ

C_∞v

562

Carbon monoxide

¹Σ

C_∞v

563

Carbon monoxide

³Π

C_∞v

564

CO^-

carbon monoxide anion

²Π

C_∞v

565

CO⁺

carbon monoxide cation

²Σ

C_∞v

566

carbon monosulfide

¹Σ

C_∞v

567

CS^-

carbon monosulfide anion

²Π

C_∞v

568

CS⁺

carbon monosulfide cation

²Σ

C_∞v

569

SiO

Silicon monoxide

¹Σ

C_∞v

570

SiO^-

silicon monoxide anion

²Π

C_∞v

571

SiO⁺

silicon monoxide cation

²Σ

C_∞v

572

SiS

silicon monosulfide

¹Σ

C_∞v

573

SiS^-

silicon monosulfide anion

²Π

C_∞v

574

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

575

TiO

Titanium monoxide

³Δ

C_∞v

576

CSe

Carbon monoselenide

¹Σ

C_∞v

577

CSe^-

Carbon monoselenide anion

²Π

C_∞v

578

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

579

GeO

Germanium monoxide

¹Σ

C_∞v

580

GeS

Germanium monosulfide

¹Σ

C_∞v

581

SiSe

Silicon Monoselenide

582

SiSe⁺

Silicon Monoselenide cation

583

GeSe

Germanium monoselenide

584

Nitric oxide

²Π

C_∞v

585

NO^-

nitric oxide anion

³Σ

C_∞v

586

NO^-

nitric oxide anion

¹Δ

C_∞v

587

NO⁺

nitric oxide cation

¹Σ

C_∞v

588

Mononitrogen monosulfide

²Π

C_∞v

589

NS^-

nitrogen sulfide anion

³Σ

C_∞v

590

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

591

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

592

Phosphorus monoxide

²Π

C_∞v

593

PO^-

phosphorus monoxide anion

³Σ

C_∞v

594

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

595

phosphorus sulfide

²Σ

C_∞v

596

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

597

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

598

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

599

Vanadium monoxide

⁴Σ^-

600

AsO

Arsenic monoxide

²Π

C_∞v

601

NSe

Nitrogen monoselenide

²Π

C_∞v

602

AsS

Arsenic monosulfide

²Π

C_∞v

603

PSe

Phosphorus monoselenide

²Π

C_∞v

604

AsSe

Arsenic monoselenide

²Π

C_∞v

605

O₂

Oxygen diatomic

³Σ_g

D_∞h

606

O₂

Oxygen diatomic

¹Δ_g

D_∞h

607

O₂^-

oxygen diatomic anion

²Π

D_∞h

608

O₂^--

dioxygen dianion

609

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

610

Sulfur monoxide

³Σ

C_∞v

611

Sulfur monoxide

¹Σ

C_∞v

612

SO^-

sulfur monoxide anion

²Π

C_∞v

613

SO⁺

sulfur monoxide cation

²Π

C_∞v

614

S₂

Sulfur diatomic

³Σ_g

D_∞h

615

S₂

Sulfur diatomic

¹Σ

D_∞h

616

S₂^-

sulfur diatomic anion

²Π

D_∞h

617

S₂⁺

sulfur diatomic cation

²Π

D_∞h

618

SeO

Selenium monoxide

³Σ

C_∞v

619

SeO

Selenium monoxide

¹?

C_∞v

620

SeO^-

selenium monoxide anion

²Π

C_∞v

621

SeO⁺

selenium monoxide cation

²Π

C_∞v

622

SeS

Selenium monosulfide

³Σ

C_∞v

623

SeS^-

selenium monosulfide anion

²Π

C_∞v

624

SeS⁺

selenium monosulfide cation

²Π

C_∞v

625

Se₂

Selenium diatomic

³Σ_g

D_∞h

626

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

627

Se₂^-

selenium diatomic anion

²Π

D_∞h

628

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

629

LiOH

lithium hydroxide

¹Σ

C_∞v

630

KOH

Potassium hydroxide

¹Σ

C_∞v

631

BeOH

beryllium monohydroxide

²A^'

C_s

632

BeOH

beryllium monohydroxide

²Σ

C_∞v

633

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

634

HBO

Boron hydride oxide

¹Σ

C_∞v

635

HBS

hydrogen boron sulfide

¹Σ

C_∞v

636

COH

Hydroxymethylidyne

637

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

638

HCO

Formyl radical

²A^'

C_s

639

HCO^-

formyl anion

¹A^'

C_s

640

HCO⁺

Formyl cation

¹Σ

C_∞v

641

HCS

Thioformyl radical

²A^'

C_s

642

HCS^-

Thioformyl anion

¹A^'

C_s

643

HCS⁺

Thioformyl cation

¹Σ

C_∞v

644

HNO

Nitrosyl hydride

¹A^'

C_s

645

HNO^-

Nitrosyl hydride anion

²A^"

C_s

646

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

647

NOH

Hydroxyimidogen

³A^"

C_s

648

NOH⁺

O-protonated nitric oxide

²A^'

C_s

649

HNS

Sulfur imide

¹A^'

C_s

650

HNS^-

Sulfur imide anion

²A

C_s

651

HO₂

Hydroperoxy radical

²A^"

C_s

652

HO₂^-

Hydroperoxy anion

¹A^'

C_s

653

HO₂⁺

Hydroperoxy cation

³A^"

C_s

654

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

655

HSO⁺

Sulfur Monoxide, S-protonated

656

SOH

Sulfur Hydroxide

657

SOH⁺

Sulfur Monoxide, protonated

658

HS₂

Thiosulfeno radical

²A^"

C_s

659

H₂CO

Formaldehyde

¹A₁

C_2v

660

H₂CO^-

formaldehyde anion

²A^'

C_s

661

H₂CO^-

formaldehyde anion

662

H₂CO⁺

formaldehyde cation

²B₂

C_2v

663

HOCH

hydroxycarbene

¹A^'

CS trans

664

HOCH

hydroxycarbene

¹A^'

CS cis

665

H₂CS

Thioformaldehyde

¹A₁

C_2v

666

H₂CS^-

thioformaldehyde anion

667

H₂CS^-

thioformaldehyde anion

668

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

669

H₂CSe

Selenoformaldehyde

670

H₂NO

nitroxide

²B₁

C_2v

671

H₂NO

nitroxide

²A^'

C_s

672

H₂O₂

Hydrogen peroxide

¹A

C₂

673

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

674

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

675

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

676

H₂OO

water oxide

677

HOSH

hydrogen thioperoxide

678

H₂S₂

Disulfane

¹A

C₂

679

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

680

H₂Se₂

hydrogen diselenide

681

CH₂OH

Hydroxymethyl radical

²A

C₁

682

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

683

CH₃O^-

methoxy anion

¹A₁

C_3v

684

CH₃O⁺

Methoxy cation

³A₁

C_3v

685

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

686

NH₂OH

hydroxylamine

¹A^'

C_s

687

NH₂OH⁺

Hydroxylamine cation

688

NH₃O

Ammonia Oxide

¹A₁

C_3v

689

H₂POH

Phosphinous acid

¹A₁^'

CS trans

690

H₂POH

Phosphinous acid

¹A₁^'

CS cis

691

H₃PO

Phosphine oxide

¹A₁

C_3v

692

NH₂SH

Thiohydroxylamine

693

NH₂SH

Thiohydroxylamine

694

NH₃S

sulfidoazane

695

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

696

CH₃OH

Methyl alcohol

¹A^'

C_s

697

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

698

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

699

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

700

CH₃OH⁺

Methyl alcohol cation

²A

C₁

701

CH₃SH

Methanethiol

¹A^'

C_s

702

CH₃SH⁺

Methanethiol cation

²A^"

C_s

703

SiH₃OH

silanol

704

CH₃SeH

Methane selenol

¹A^'

C_s

705

NH₂OH₂⁺

protonated hydroxylamine

706

NH₃OH⁺

N-protonated hydroxylamine

707

H₂OH₂O

water dimer

¹A^'

C_s

708

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

709

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

710

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

711

LiF

lithium fluoride

¹Σ

C_∞v

712

LiCl

lithium chloride

¹Σ

C_∞v

713

LiCl^-

lithium chloride anion

²Σ

C_∞v

714

LiCl⁺

lithium chloride cation

²Π

C_∞v

715

NaF

sodium fluoride

¹Σ

C_∞v

716

NaF^-

sodium fluoride anion

²Σ

C_∞v

717

NaF⁺

sodium fluoride cation

²Σ

C_∞v

718

Potassium Fluoride

¹Σ

C_∞v

719

NaCl

Sodium Chloride

¹Σ

C_∞v

720

NaCl^-

sodium chloride anion

²Σ

C_∞v

721

NaCl⁺

sodium chloride cation

²Π

C_∞v

722

KCl

Potassium Chloride

¹Σ

C_∞v

723

CuF

Copper monofluoride

¹Σ

C_∞v

724

LiBr

Lithium Bromide

¹Σ

C_∞v

725

LiBr^-

lithium bromide anion

²Σ

C_∞v

726

LiBr⁺

lithium bromide cation

²Π

C_∞v

727

CuCl

Copper monochloride

¹Σ

C_∞v

728

NaBr

Sodium Bromide

¹Σ

C_∞v

729

NaBr^-

sodium bromide anion

²Σ

C_∞v

730

NaBr⁺

sodium bromide cation

²Π

C_∞v

731

KBr

Potassium Bromide

¹Σ

C_∞v

732

LiF^-

lithium fluoride anion

²Σ

C_∞v

733

LiF⁺

lithium fluoride cation

²Π

C_∞v

734

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

735

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

736

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

737

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

738

CaF

Calcium monofluoride

²Σ

C_∞v

739

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

740

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

741

CaCl

calcium monochloride

²Σ

C_∞v

742

TiCl

Titanium Monochloride

⁴Σ

C_∞v

743

ZnF

Zinc monofluoride

²Σ

C_∞v

744

ZnCl

Zinc monochloride

²Σ

C_∞v

745

CaBr

Calcium monobromide

746

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

747

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

748

Boron monofluoride

¹Σ

C_∞v

749

BF^-

Boron monofluoride anion

²Π

C_∞v

750

BF⁺

Boron monofluoride cation

²Σ

C_∞v

751

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

752

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

753

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

754

BCl^-

boron monochloride anion

²Π

C_∞v

755

BCl⁺

boron monochloride cation

²Σ

C_∞v

756

AlCl

Aluminum monochloride

¹Σ

C_∞v

757

AlCl^-

aluminum monochloride anion

²Π

C_∞v

758

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

759

ScF

Scandium monofluoride

¹Σ

C_∞v

760

BBr

Boron monobromide

¹Σ

C_∞v

761

GaF

Gallium monofluoride

¹Σ

C_∞v

762

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

763

AlBr

Aluminum monobromide

764

GaCl

Gallium monochloride

¹Σ_G

C_∞v

765

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

766

GaBr

Gallium monobromide

767

Fluoromethylidyne

²Π

C_∞v

768

CF^-

carbon monofluoride anion

³Σ

C_∞v

769

CF^-

carbon monofluoride anion

¹Σ

C_∞v

770

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

771

CCl^-

carbon monochloride anion

³Σ

C_∞v

772

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

773

SiF

silicon monofluoride

²Π

C_∞v

774

SiF^-

silicon monofluoride anion

³Σ

C_∞v

775

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

776

SiCl

Clorosilylidyne

²Π

C_∞v

777

SiCl^-

silicon monochloride anion

³Σ

C_∞v

778

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

779

CBr

Carbon monobromide

²Π

C_∞v

780

GeF

Germanium monofluoride

²Π

C_∞v

781

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

782

GeCl

Germanium monochloride

²Π

C_∞v

783

GeCl⁺

Germanium monochloride cation

784

SiBr

Silicon monobromide

²Π

C_∞v

785

SiBr⁺

Silicon monobromide cation

786

nitrogen fluoride

¹Σ

C_∞v

787

NF^-

nitrogen monofluorine anion

²Π

C_∞v

788

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

789

NCl

nitrogen monochloride

³Σ

C_∞v

790

NCl

nitrogen monochloride

¹Σ

C_∞v

791

NCl^-

nitrogen monochloride anion

²Π

C_∞v

792

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

793

phosphorus monofluoride

¹Δ

C_∞v

794

PF^-

phosphorus monofluoride anion

²Π

C_∞v

795

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

796

PCl

phosphorus chloride

¹Σ

C_∞v

797

PCl^-

phosphorus monochloride anion

²Π

C_∞v

798

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

799

AsF

Arsenic monofluoride

³Σ

C_∞v

800

AsF

Arsenic monofluoride

¹Δ

C_∞v

801

NBr

nitrogen monobromide

³Σ^-

C_∞v

802

AsCl

Arsenic monochloride

³Σ

C_∞v

803

PBr

Phosphorus monobromide

804

Oxygen monofluoride

²Π

C_∞v

805

FO^-

flourine oxide anion

¹Σ

C_∞v

806

FO⁺

fluorine monoxide cation

³Σ

C_∞v

807

ClO

Monochlorine monoxide

²Π

C_∞v

808

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

809

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

810

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

811

Monosulfur monofluoride

²Π

C_∞v

812

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

813

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

814

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

815

SCl

sulfur monochloride

²Π

C_∞v

816

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

817

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

818

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

819

BrO

Bromine monoxide

²Π

C_∞v

820

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

821

BrO⁺

Bromine monoxide cation

822

SeF

Selenium monofluoride

²Π

C_∞v

823

SBr

Sulfur monobromide radical

824

SBr⁺

Sulfur monobromide cation

825

SeCl

Selenium monochloride

²Π

C_∞v

826

SeBr

Selenium monobromide

827

BrCl

Bromine monochloride

¹Σ

C_∞v

828

F₂

Fluorine diatomic

¹Σ_g

D_∞h

829

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

830

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

831

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

832

ClF⁺

clorine monofluoride cation

²Π

C_∞v

833

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

834

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

835

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

836

BrF

Bromine monofluoride

¹Σ

C_∞v

837

BrF^-

bromine fluoride anion

²Σ

C_∞v

838

BrF⁺

bromine fluoride cation

²Π

C_∞v

839

BrCl^-

bromine chloride anion

²Σ

C_∞v

840

BrCl⁺

bromine chloride cation

²Π

C_∞v

841

Br₂

Bromine diatomic

¹Σ_g

D_∞h

842

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

843

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

844

HCF

Fluoromethylene

¹A^'

C_s

845

HCF

Fluoromethylene

³A^"

C_s

846

HCCl

Chloromethylene

¹A^'

C_s

847

HCCl

Chloromethylene

³A^"

C_s

848

HSiF

fluorosilylene

849

HSiCl

Chlorosilylene

850

HSiBr

monobromosilylene

851

CHBr

bromomethylene

¹A^'

C_s

852

CHBr

bromomethylene

³A^"

C_s

853

HOF

Hypofluorous acid

¹A^'

C_s

854

HOCl

hypochlorous acid

¹A^'

C_s

855

HOCl⁺

hypochlorous acid cation

856

HOBr

Hypobromous acid

¹A^'

C_s

857

HOBr⁺

Hypobromous acid cation

²A^"

C_s

858

F₂H⁺

Fluorine, protonated

¹A^'

C_s

859

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

860

ClFH⁺

Chlorine fluoride, F-protonated

861

FClH⁺

Chlorine fluoride, Cl-protonated

862

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

863

CH₂Br

bromomethyl radical

²A^'

C_s

864

CH₂Br

bromomethyl radical

865

CH₂F

fluoromethyl radical

²A

C_s

866

CH₂F⁺

fluoromethyl cation

867

CH₂Cl⁺

chloromethyl cation

868

CH₂Cl

chloromethyl radical

²A^'

C_s

869

CH₂Cl

chloromethyl radical

²B₁

C_2v

870

NH₂F

monofluoroamine

¹A^'

C_s

871

NH₂Cl

chloramine

¹A^'

C_s

872

CH₃F⁺

methyl fluoride cation

873

CD₃F

methylfluoride-d3

¹A₁

C_3v

874

CH₃F

Methyl fluoride

¹A₁

C_3v

875

CD₃Cl

methyl chloride d3

¹A₁

C_3v

876

CH₃Cl

Methyl chloride

¹A₁

C_3v

877

CH₃Cl⁺

Methyl chloride cation

878

SiH₃F

monofluorosilane

¹A₁

C_3v

879

SiH₃Cl

chlorosilane

¹A₁

C₁

880

CH₃Br

methyl bromide

¹A₁

C_3v

881

GeH₃F

monofluorogermane

882

GeH₃Cl

monochlorogermane

883

SiH₃Br

bromosilane

¹A₁

C_3v

884

NH₃Cl⁺

protonated monochloroammonia

885

CH₃ClH⁺

methyl chloride, protonated

886

NH₄Cl

Ammonium chloride

887

LiNe⁺

Lithium Neon cation

888

Ne₂

Neon diatomic

¹Σ_g

D_∞h

889

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

890

Ar₂

Argon diatomic

¹S_g

D_∞h

891

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

892

Li₃

Lithium trimer

²B₂

C_2v

893

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

894

C₃

carbon trimer

¹Σ_g

D_∞h

895

C₃

carbon trimer

¹A₁

C_2v

896

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

897

SiC₂

Silicon dicarbide

898

C₃H₃

cyclopropenyl radical

²A^'

C_s

899

C₃H₃^-

Propargyl anion

¹A^'

C_s

900

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

901

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

902

C₃H₄

cyclopropene

¹A₁

C_2v

903

CH₂CCH₂

allene

¹A₁

D_2d

904

CH₃CCH

propyne

¹A^'

C_3v

905

C₃H₅

Allyl radical

²A₂

C_2v

906

C₃H₅

Allyl radical

²A^"

C_s

907

C₃H₅⁺

Allyl cation

¹A₁

C_2v

908

CH₃CHCH

1-propenyl radical

²A^'

C_s

909

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

910

C₃H₆

Cyclopropane

¹A₁^'

D_3h

911

CH₂CHCH₃

Propene

¹A^'

C_s

912

C₃H₇

n-Propyl radical

²A^"

C₁

913

C₃H₇⁺

cyclopropane, protonated

914

CH₃CHCH₃

Isopropyl radical

²A

C₂

915

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

916

C₃H₈

Propane

¹A₁

C_2v

917

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

918

Si₃H₈

trisilane

919

LiCN

lithium cyanide

¹Σ

C*V LiCN

920

LiCN

lithium cyanide

¹A^'

C_s

921

LiCN

lithium cyanide

¹Σ

C*V LiNC

922

NaCN

Sodium Cyanide

¹Σ

C_∞v

923

NaCN

Sodium Cyanide

¹A

C_s

924

NaCN

Sodium Cyanide

¹Σ

C_∞v

925

KCN

Potassium cyanide

¹Σ

C_∞v

926

KCN

Potassium cyanide

¹Σ

C_∞v

927

KCN

Potassium cyanide

¹A^'

C_s

928

ZnCN

Zinc monocyanide

²Σ

C_∞v

929

ZnNC

Zinc isocyanide

²Σ

C_∞v

930

AlCN

Aluminum monocyanide

931

AlNC

Aluminum isocyanide

932

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

933

CNN

Diazocarbene

934

NCN

Cyanoimidogen

³Σ_g

D_∞h

935

NCN

Cyanoimidogen

¹Σ_g

D_∞h

936

N₃

azide radical

²Π_g

D_∞h

937

N₃^-

azide anion

¹Σ_G

D_∞h

938

N₃⁺

azide cation

³Σ_g

D_∞h

939

N₃⁺

azide cation

³Σ

C_∞v

940

HCCN

cyanomethylene

³A^"

C_s

941

HCCN

cyanomethylene

³Σ

C_∞v

942

HCCN

cyanomethylene

943

HN₃

hydrogen azide

¹A^'

C_s

944

HN₃⁺

Hydrazoic acid cation

945

HNCNH

diiminomethane

¹A

C₂

946

CH₂N₂

diazirine

¹A₁

C_2v

947

CH₂NN

diazomethane

¹A₁

C_2v

948

NH₂CN

cyanamide

¹A^'

C_s

949

NH₂CN

cyanamide

¹A₁

C_2v

950

HNNNH⁺

1,2-Triazadienium

951

NH₂NN⁺

hydrazoic acid, protonated

952

CH₃CN

Acetonitrile

¹A₁

C_3v

953

CH₃CN^-

acetonitrile anion

²E

C_3v

954

CH₃CN^-

acetonitrile anion

²A^'

C_s

955

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

956

CH₃NC

methyl isocyanide

¹A₁

C_3v

957

CHNCH₂

2H-Azirine

958

CHNHCH

1H-Azirine

959

H₂CCNH

Ethenimine

960

H₂CNCH

methyleneaminomethylene

961

HCCNH₂

Ethynamine

962

HCNCH₂⁺

2H-Azirine cation

963

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

964

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

965

NH₂CNH⁺

cyanamide, cn protonated

966

NH₃CN⁺

cyanamide, amine protonated

967

CH₂CHNH

vinylazine

²A^"

CS cis

968

CH₂CHNH

vinylazine

²A^"

CS trans

969

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

970

NHCHNH₂

aminomethanimine

¹A

C₁

971

CH₂CHNH₂

aminoethene

¹A

C₁

972

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

973

CH₃CHNH

ethanimine

¹A^'

CS NH up

974

CH₃CHNH

ethanimine

¹A^'

CS NH down

975

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

976

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

977

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

978

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

979

CH₃CH₂NH₂

Ethylamine

980

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

981

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

982

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

983

Li₂O

dilithium oxide

¹Σ_g

D_∞h

984

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

985

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

986

Li₂S

dilithium sulfide

¹A₁

C_2v

987

Na₂O

disodium monoxide

¹Σ_g

Linear

988

Na₂O

disodium monoxide

¹A₁

C_2v

989

Na₂S

Sodium sulfide

990

Na₂S

Sodium sulfide

991

LiO₂

Lithium dioxide

992

NaO₂

Sodium superoxide

993

CCO

Dicarbon monoxide

³Σ

C_∞v

994

CCO

Dicarbon monoxide

¹Π

C_∞v

995

CNO^-

fulminate

¹Σ

C_∞v

996

NCO

isocyanato radical

²Π

C_∞v

997

NCO^-

cyanate

¹Σ

C_∞v

998

SCN

thiocyanato radical

²Π

C_∞v

999

SCN^-

thiocyanide anion

¹Σ

C_∞v

1000

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1001

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1002

N₂O

Nitrous oxide

¹Σ

C_∞v

1003

N₂O^-

Nitrous oxide anion

²A^'

C_s

1004

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1005

NNS

Nitrogen sulfide

¹Σ

C_∞v

1006

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1007

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1008

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1009

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1010

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1011

OCS

Carbonyl sulfide

¹Σ

C_∞v

1012

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1013

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1014

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1015

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1016

TiO₂

Titanium dioxide

¹A₁

C_2v

1017

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1018

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1019

OCSe

Carbonyl selenide

¹Σ

C_∞v

1020

SCSe

Carbon sulfide selenide

1021

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1022

CSe₂

Carbon diselenide

¹A₁

D_∞h

1023

NO₂

Nitrogen dioxide

²A₁

C_2v

1024

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1025

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1026

NSO

sulfinyl amidogen

1027

PO₂

Phosphorus dioxide

²A₁

C_2v

1028

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1029

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1030

SNO

Nitrogen oxide sulfide

1031

AsO₂

Aresenic dioxide

²A₁

C_2v

1032

O₃

Ozone

¹A₁

C_s

1033

O₃^-

Ozone anion

²B₁

C_2v

1034

O₃⁺

Ozone cation

²A₁

C_2v

1035

SO₂

Sulfur dioxide

¹A₁

C_2v

1036

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1037

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1038

SSO

Disulfur monoxide

¹A^'

C_s

1039

S₃

Sulfur trimer

¹A₁

C_2v

1040

S₃

Sulfur trimer

1041

S₃^-

Sulfur trimer anion

²B₁

C_2v

1042

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1043

SeO₂

Selenium dioxide

¹A₁

C_2v

1044

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1045

HCCO

ketenyl radical

²Π

C_∞v

1046

HCCO

ketenyl radical

²A^"

C_s

1047

HCNO

fulminic acid

¹Σ

C_∞v

1048

HCNO

fulminic acid

¹A^'

C_s

1049

HNCO

Isocyanic acid

¹A^'

C_s

1050

HOCN

cyanic acid

¹A^'

C_s

1051

HNCS

Isothiocyanic acid

1052

HSCN

thiocyanic acid

¹A^'

C_s

1053

HCO₂^-

formate anion

¹A₁

C_2v

1054

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1055

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1056

HCOO

formate neutral radical

²A^'

C_s

1057

HOCO

Hydrocarboxyl radical

¹A^'

cis

1058

HOCO

Hydrocarboxyl radical

¹A^'

trans

1059

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1060

HNO₂

Nitrous acid

¹A^'

C_s

1061

HNO₂⁺

nitrous acid cation

²A^'

C_s

1062

O₃H⁺

protonated ozone

¹A^'

C_s

1063

O₃H⁺

protonated ozone

1064

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1065

C₂H₂O

Oxirene

¹A₁

C_2v

1066

CH₂CO

Ketene

¹A₁

C_2v

1067

CH₂CO⁺

Ketene cation

²B₁

C_2v

1068

HCCOH

ethynol

¹A^'

C_s

1069

CH₂CS

Thioketene

1070

Be(OH)₂

Beryllium hydroxide

1071

Be(OH)₂

Beryllium hydroxide

1072

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1073

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1074

NH₂NO

Nitrosamide

¹A

C₁

1075

CH₂O₂

Dioxirane

¹A₁

C_2v

1076

H₂COO

Dioxymethyl radical

²A^'

C_s

1077

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1078

HCOOH

Formic acid

¹A^'

C_s

1079

HCOOH

Formic acid

1080

H₂O₃

Hydrogen trioxide

¹A

C₂

1081

HSSSH

trisulfane

¹A

C₂

1082

HSSSH

trisulfane

¹A^'

C_s

1083

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1084

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1085

BH₃CO

Borane carbonyl

¹A₁

C_3v

1086

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1087

CH₂CHO

Vinyloxy radical

²A^"

C_s

1088

CH₂COH⁺

ketene, protonated

1089

CH₃CO

Acetyl radical

²A^'

C_s

1090

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1091

CH₂NOH

formaldoxime

¹A^'

C_s

1092

CH₃NO

nitrosomethane

¹A^'

C_s

1093

CHONH₂

formamide

¹A^'

Planar

1094

CHONH₂

formamide

¹A

Non-Planar

1095

CNOH₃

1,2-oxaziridine

¹A

C₁

1096

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1097

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1098

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1099

CHSNH₂

thioformamide

1100

NHCHSH

Methanimidothioic acid

1101

CH₂OOH

CH2OOH radical

²A

C₁

1102

CH₃OO

methylperoxy radical

²A^"

C_s

1103

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1104

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1105

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1106

C₂H₄O⁺

ethylene oxide cation

1107

CH₂CHOH

ethenol

¹A^'

C_s

1108

CH₃CHO

Acetaldehyde

¹A^'

C_s

1109

CH₃CHO⁺

acetaldehyde cation

1110

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1111

C₂H₄S

Thiirane

¹A₁

C_2v

1112

CH₂CHSH

Ethenethiol

1113

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1114

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1115

NH₂CHOH⁺

Formamide, O-protonated

1116

CH₂(OH)₂

methanediol

¹A

C₂

1117

CH₃OOH

Methyl peroxide

¹A

C₁

1118

CH₃SSH

Hydrogen methyl disulfide

1119

HSCH₂SH

Methanedithiol

1120

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1121

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1122

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1123

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1124

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1125

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1126

CH₃OCH₂

methoxymethyl radical

²A

C₁

1127

NH₂CH₂OH

aminomethanol

1128

CH₃CH₂OH

Ethanol

¹A^'

C_s

1129

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1130

CH₃CH₂SH

ethanethiol

¹A

C₁

1131

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1132

CH₃SCH₃⁺

dimethyl sulfide cation

1133

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1134

CuF₂

Copper difluoride

²Π_g

D_∞h

1135

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1136

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1137

FCN

Cyanogen fluoride

¹Σ

C_∞v

1138

BrCN

Cyanogen bromide

¹Σ

C_∞v

1139

FBO

Boron monofluoride monoxide

1140

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1141

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1142

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1143

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1144

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1145

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1146

BeBr₂

Beryllium bromide

1147

CaBr₂

Calcium dibromide

1148

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1149

FCO

Carbonyl fluoride

²A^'

C_s

1150

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1151

ClCO

carbonyl monochloride

²A^'

C_s

1152

BF₂

Boron difluoride radical

²A₁

C_2v

1153

FNO

Nitrosyl fluoride

¹A^'

C_s

1154

ClNO

Nitrosyl chloride

¹A^'

C_s

1155

FNS

Thionitrosyl fluoride

¹A^'

C_s

1156

FSN

Thiazyl fluoride

¹A^'

C_s

1157

OPCl

Phosphorus oxychloride

1158

BrNO

Nitrosyl bromide

¹A^'

C_s

1159

CF₂

Difluoromethylene

¹A₁

D_∞h

1160

CF₂

Difluoromethylene

³B₁

C_2v

1161

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1162

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1163

CFCl

chlorofluoromethylene

¹A^'

C_s

1164

SiF₂

Silicon difluoride

¹A₁

C_2v

1165

SiF₂

Silicon difluoride

³B₁

C_2v

1166

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1167

CCl₂

dichloromethylene

¹A₁

C_2v

1168

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1169

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1170

GeF₂

Germanium difluoride

¹A₁

C_2v

1171

GeCl₂

Germanium dichloride

¹A₁

C_2v

1172

CBr₂

dibromomethylene

¹A₁

C_2v

1173

CBr₂

dibromomethylene

³B₁

C_2v

1174

FOO⁺

Fluorine dioxide cation

1175

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1176

OClO

Chlorine dioxide

²B₁

D_∞h

1177

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1178

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1179

ClSO

Sulfur chloride oxide

²A^"

C_s

1180

BrOO

Bromine dioxide

1181

OBrO

Bromine dioxide radical

²B₁

C_2v

1182

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1183

PF₂

Phosphorus difluoride

1184

PF₂⁺

Phosphorus difluoride cation

1185

FClO

chlorosyl fluoride

¹A^'

C_s

1186

ClOF

Chlorine hypofluorite

¹A^'

C_s

1187

SF₂

sulfur difluoride

¹A₁

C_2v

1188

SF₂^-

sulfur difluoride anion

²A^'

C_s

1189

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1190

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1191

SCl₂

Sulfur dichloride

¹A₁

C_2v

1192

SeF₂

Selenium difluoride

1193

BrOCl

Bromine hypochlorite

¹A^'

C_s

1194

SeCl₂

Selenium Dichloride

1195

SBr₂

Sulfur dibromide

1196

SeBr₂

Selenium dibromide

1197

BrOBr

Bromine oxide

¹A₁

C_2v

1198

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1199

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1200

Br₃^-

tribromide anion

1201

SFCl

Sulfur chloride fluoride

1202

HCCF

Fluoroacetylene

¹Σ

C_∞v

1203

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1204

HCCCl

Chloroacetylene

¹Σ

C_∞v

1205

HCCBr

bromoacetylene

¹Σ

C_∞v

1206

HFCO

formyl fluoride

¹A^'

C_s

1207

HFCO⁺

formyl fluoride cation

²A^'

C_s

1208

COHCl

Formyl chloride

¹A^'

C_s

1209

COHBr

Formyl bromide

¹A^'

C_s

1210

CHCl₂

dichloromethyl radical

²B₁

C_2v

1211

CHCl₂

dichloromethyl radical

²A^'

C_s

1212

CHF₂

difluoromethyl radical

²A

C_s

1213

CHF₂⁺

difluoromethyl cation

1214

CHFCl

Chlorofluoromethyl radical

1215

CHFCl⁺

Chlorofluoromethyl cation

1216

CHCl₂⁺

dichloromethyl cation

1217

CHBr₂

dibromomethyl radical

1218

HOClO

Chlorous acid

¹A

C₁

1219

NHF₂

difluoramine

1220

NHCl₂

dichloroamine

1221

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1222

CH₂FCl

fluorochloromethane

¹A^'

C_s

1223

SiH₂F₂

difluorosilane

1224

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1225

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1226

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1227

CH₂Br₂

dibromomethane

¹A₁

C_2v

1228

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1229

CH₃MgBr

Methyl Magnesium Bromide

1230

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1231

C₂H₃Br

vinyl bromide

¹A^'

C_s

1232

CH₂FOH

fluoromethanol

1233

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1234

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1235

CHClCH₃

1-chloroethyl radical

²A

C₁

1236

C₂H₅F

fluoroethane

¹A^'

C_s

1237

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1238

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1239

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1240

C₄

Carbon tetramer

³Σ_g

D_∞h

1241

C₄

Carbon tetramer

1242

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1243

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1244

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1245

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1246

C₄H₄

cyclobutadiene

¹A_g

D_2h

1247

C₄H₄

Tetrahedrane

1248

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1249

C₄H₆

1-Methylcyclopropene

¹A

C₁

1250

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1251

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1252

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1253

C₄H₈

methylcyclopropane

¹A^'

C_s

1254

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1255

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1256

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1257

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1258

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1259

Li₃N

trilithium nitride

¹A^'

D_3h

1260

Li₃N

trilithium nitride

¹A₁

C_3v

1261

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1262

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1263

As₄

Arsenic tetramer

¹A₁

T_d

1264

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1265

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1266

H₂CNCN

cyanamide, methylene

1267

HNCCNH

Ethenediimine

1268

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1269

CH₃N₃

methyl azide

¹A^'

C_s

1270

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1271

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1272

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1273

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1274

CH₅N₃

Guanidine

¹A

C₁

1275

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1276

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1277

H₂NCHCHNH₂

diaminoethylene

1278

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1279

CH₆N₃⁺

guanidinium

¹A₁

D₃

1280

CH₇N₃

triaminomethane

1281

C₄H₈

cyclobutane

¹A₁

D_2d

1282

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1283

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1284

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1285

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1286

N(SiH₃)₃

trisilylamine

1287

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1288

(CH₃)₃NH⁺

protonated trimethyl amine

1289

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1290

K₂O₂

dipotassium dioxide

1291

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1292

ONNO

NO dimer

¹A_g

trans C2H

1293

ONNO

NO dimer

¹A₁

cis C2V

1294

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1295

CO₃^--

carbonate

¹A₁^'

D_3h

1296

CS₃^--

Carbonotrithioate

1297

NO₃

Nitrogen trioxide

²B₂

one long, two short

1298

NO₃^-

nitrate anion

¹A₁^'

D_3h

1299

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1300

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1301

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1302

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1303

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1304

SO₃^--

Sulfate dianion

1305

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1306

SeO₃

selenium trioxide

¹A₁^'

D_3h

1307

S₄

Sulfur tetramer

1308

S₄

Sulfur tetramer

1309

S₄

Sulfur tetramer

1310

HCO₃^-

bicarbonate anion

1311

HSO₃

Hydroxysulfonyl radical

²A

C₁

1312

NH₂NO₂

nitramide

¹A^'

C_s

1313

C₃H₂O

Propadienal

1314

C₃H₂O

Propadienal

1315

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1316

H₂CO₃

Carbonic acid

¹A₁

C_2v

1317

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1318

H₂SO₃

Sulfurous acid

¹A^'

C_s

1319

CH₃NCO

methylisocyante

1320

HOCH₂CN

cyanomethanol

1321

CH₃COO^-

acetate anion

offset. at

1322

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1323

NH₂COOH

Carbamic acid

¹A^'

C_s

1324

NH₂COOH

Carbamic acid

¹A

C₁

1325

H₃BO₃

Boric acid

¹A^'

C_3h

1326

H₃AlO₃

Aluminum hydroxide

1327

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1328

C₃H₄O

allenol

¹A^'

C_s

1329

CH₂CHCHO

Acrolein

¹A^'

C_s

1330

CH₂CHCHO

Acrolein

1331

NH₂CONH₂

Urea

¹A

C₂

1332

NH₂CONH₂

Urea

¹A^'

C_s

1333

NH₂CONH₂

Urea

¹A₁

C_2v

1334

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1335

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1336

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1337

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1338

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1339

CH₂C(OH)NH₂

1-amino vinyl alchohol

1340

CH₃C(OH)=NH

Ethaninidic acid

1341

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1342

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1343

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1344

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1345

CH₃CSNH₂

Ethanethioamide

1346

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1347

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1348

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1349

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1350

C₃H₅OH

Cyclopropanol

¹A

C₁

1351

C₃H₆O

2-Propen-1-ol

¹A

C₁

1352

C₃H₆O

Acetone enol

¹A^'

C_s

1353

C₃H₆O

Oxetane

¹A₁

C_2v

1354

C₃H₆O

Oxetane

¹A^'

C_s

1355

CH₃CH₂CHO

Propanal

¹A^'

C_s

1356

CH₃COCH₃^-

acetone anion

²A^'

C_s

1357

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1358

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1359

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1360

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1361

C₃H₇OH

1-Propanol

¹A^'

C_s

1362

C₃H₇OH

1-Propanol

1363

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1364

Li₂F₂

Lithium fluoride dimer

1365

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1366

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1367

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1368

FNO₂

Nitryl fluoride

¹A₁

C_2v

1369

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1370

ClONO

chlorine nitrite

¹A^'

CS cis

1371

BrONO

Bromine nitrite

¹A^'

CS trans

1372

CF₂O

Carbonic difluoride

¹A₁

C_2v

1373

CF₂O⁺

Carbonic difluoride cation

1374

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1375

Cl₂CS

Thiophosgene

¹A₁

C_2v

1376

COBr₂

Carbonic dibromide

¹A₁

C_2v

1377

BF₃

Borane, trifluoro-

¹A^'

D_3h

1378

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1379

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1380

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1381

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1382

BF₃⁺

boron trifluoride cation

1383

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1384

BClF₂

Chlorodifluoroborane

1385

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1386

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1387

BCl₃⁺

Boron Trichloride cation

1388

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1389

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1390

BBr₃

Boron tribromide

¹A₁^'

D_3h

1391

ClO₃^-

chlorate anion

¹A₁

C_3v

1392

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1393

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1394

CF₂Cl

difluorochloromethyl radical

1395

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1396

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1397

CFCl₂

dichlorofluoromethyl radical

1398

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1399

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1400

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1401

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1402

CBr₃

tribromomethyl radical

1403

FOOF

Perfluoroperoxide

¹A

C₂

1404

ClO₂F

Chloryl fluoride

¹A^'

C_s

1405

F₂SO

Thionyl Fluoride

¹A^'

C_s

1406

ClOOCl

Dichlorine dioxide

¹A

C₂

1407

FSSF

Difluorodisulfane

¹A

C₂

1408

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1409

SOCl₂

thionyl chloride

¹A^'

C_s

1410

SSCl₂

Thiothionyl chloride

1411

SeOCl₂

selenium oxychloride

¹A^'

C_s

1412

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1413

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1414

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1415

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1416

NCl₃

nitrogen trichloride

¹A₁

C_3v

1417

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1418

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1419

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1420

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1421

ClSSCl

Disulfur dichloride

¹A

C₂

1422

SF₃

Sulfur trifluoride

²A^'

C_s

1423

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1424

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1425

BrF₃

Bromine trifluoride

¹A₁

C_2v

1426

HClO₃

Chloric Acid

¹A^'

C_s

1427

HClO₃

Chloric Acid

¹A

C₁

1428

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1429

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1430

SiHF₃

trifluorosilane

1431

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1432

CDCl₃

trichloromethane-d

¹A₁

C_3v

1433

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1434

CHFClBr

fluorochlorobromomethane

¹A

C₁

1435

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1436

CHBr₂F

dibromofluoromethane

1437

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1438

CHBr₃

bromoform

¹A₁

C_3v

1439

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1440

AsF₃H⁺

Arsenic trifluoride, protonated

1441

C₂H₂F₂

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

¹A_g

C_2h

1442

C₂H₂F₂

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

¹A₁

C_2v

1443

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1444

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1445

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1446

CHBrCHBr

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

1447

CHBrCHBr

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

1448

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1449

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1450

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1451

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1452

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1453

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1454

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1455

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1456

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1457

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1458

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1459

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1460

CH₂CHCH₂F

Allyl Fluoride

1461

CH₂CHCH₂F

Allyl Fluoride

1462

CH₃CHCHF

trans-1-Fluoro-1-propene

1463

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1464

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1465

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1466

CH₂FCH₂OH

2-fluoroethanol

1467

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1468

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1469

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1470

CH₂FCH₂CH₃

1-Fluoropropane

1471

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1472

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1473

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1474

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1475

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1476

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1477

B₅H₉

pentaborane9

1478

C₅H₄

pentatetraene

1479

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1480

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1481

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1482

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1483

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1484

C₅H₆

Propellane

¹A₁

D_3h

1485

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1486

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1487

C₅H₈

1,4-Pentadiene

¹A

C₂

1488

C₅H₈

1-pentyne

¹A^'

C_s

1489

C₅H₈

Bicyclo[1.1.1]pentane

1490

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1491

C₅H₈

Cyclopentene

¹A^'

C_s

1492

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1493

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1494

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1495

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1496

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1497

C₃H₂N₂

Malononitrile

¹A₁

C_s

1498

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1499

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1500

C₄H₄N

pyrrolide radical

²A₂

C_2v

1501

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1502

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1503

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1504

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1505

C₄H₅N

Pyrrole

¹A₁

C_2v

1506

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1507

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1508

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1509

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1510

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1511

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1512

C₄H₉N

Pyrrolidine

¹A^'

C_s

1513

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1514

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1515

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1516

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1517

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1518

B₂O₃

diboron trioxide

1519

B₂O₃

diboron trioxide

1520

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1521

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1522

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1523

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1524

PO₄^---

phosphate

¹A₁

T_d

1525

SO₄^--

sulfate

¹A₁

T_d

1526

HOONO₂

peroxy nitric acid

¹A

C₁

1527

HSO₄^-

bisulfate anion

¹A^'

C_s

1528

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1529

CHOCOOH

oxo acetic acid

¹A^'

C_s

1530

CHOOCHO

diformyl ether

1531

H₂SeO₄

Selenic acid

¹A

C₂

1532

C₃H₃NO

Isoxazole

¹A^'

C_s

1533

C₃H₃NO

Oxazole

¹A^'

C_s

1534

C₃H₃NS

Thiazole

1535

H₃PO₄

Phosphoric Acid

¹A

C₃

1536

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1537

C₄H₄Se

selenophene

1538

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1539

C₃H₄O₂

propanedial

¹A

C₁

1540

C₃H₄O₂

propenalol

¹A^'

C_s

1541

HOCHCCHOH

allenediol

¹A

C₂

1542

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1543

C₂H₄O₃

trioxolane124

¹A

C₂

1544

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1545

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1546

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1547

H₂NCH₂COOH

Glycine

¹A^'

C_s

1548

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1549

C₄H₆O

cis-2-butenal

¹A

C_s

1550

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1551

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1552

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1553

CH₂CHSCHCH₂

Divinyl sulfide

1554

C₃H₆O₂

1,3-Dioxolane

¹A

C₁

1555

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1556

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1557

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1558

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1559

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1560

C₃H₇NO

dimethylformamide

¹A^'

C_s

1561

C₄H₈O

Cyclobutanol

¹A^'

C₁

1562

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1563

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1564

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1565

C₄H₁₀O

1-Butanol

¹A^'

C_s

1566

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1567

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1568

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1569

C₄H₉SH

1-Butanethiol

1570

ClONO₂

Chlorine nitrate

¹A^'

C_s

1571

BrONO₂

Bromine nitrate

¹A^'

C_s

1572

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1573

ClO₄^-

perchlorate anion

¹A₁

T_d

1574

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1575

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1576

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1577

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1578

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1579

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1580

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1581

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1582

CBrCl₂F

bromodichlorofluoromethane

1583

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1584

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1585

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1586

CBr₂ClF

dibromochlorofluoromethane

1587

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1588

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1589

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1590

CBr₄

Carbon tetrabromide

¹A₁

T_d

1591

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1592

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1593

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1594

SeF₄

Selenium tetrafluoride

1595

SCl₄

Sulfur tetrachloride

1596

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1597

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1598

HClO₄

perchloric acid

¹A

C_s

1599

CF₃OH

trifluoromethanol

¹A^'

C_s

1600

CH₂ClCCCl

1,3-dichloropropyne

1601

CHCl₂CCH

3,3-dichloropropyne

1602

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1603

CHCl₂CHO

dichloroacetaldehyde

1604

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1605

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1606

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1607

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1608

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1609

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1610

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1611

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1612

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1613

CH₂FCH₂CH₂F

1,3-difluoropropane

1614

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1615

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1616

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1617

C₂H₂N₂O

Furazan

1618

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1619

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1620

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1621

C₆H₄

Benzyne

¹A₁

C_2v

1622

C₆H₅^-

phenyl anion

¹A₁

C_2v

1623

C₆H₆

Prismane

1624

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1625

C₆H₆

Benzvalene

¹A₁

C_2v

1626

C₆H₆

Dewar Benzene

1627

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1628

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1629

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1630

C₆H₈

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

¹A^'

C_2h

1631

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1632

C₆H₈

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

¹A_g

D_2h

1633

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1634

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1635

C₆H₁₀

cyclohexene

¹A

C₂

1636

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1637

C₆H₁₂

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

¹A^'

C_s

1638

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1639

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1640

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1641

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1642

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1643

C₆H₁₂

Cyclohexane

¹A

twist boat

1644

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1645

N₃P₃

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

1646

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1647

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1648

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1649

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1650

B₃N₃H₆

borazine

¹A₁^'

D_3h

1651

C₆H₆

Fulvene

¹A₁

C_2v

1652

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1653

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1654

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1655

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1656

C₂O₄^--

oxalate anion

¹A₁

D_2d

1657

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1658

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1659

C₃H₂O₃

vinylene carbonate

1660

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1661

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1662

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1663

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1664

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1665

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1666

C₅H₆O

2H-Pyran

1667

C₅H₆O

2-methylfuran

¹A^'

C_s

1668

C₅H₆O

3-Methylfuran

¹A^'

C_s

1669

C₅H₆O

Pentadienal

1670

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1671

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1672

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1673

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1674

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1675

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1676

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1677

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1678

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1679

C₃H₇ONO

Propyl nitrite

¹A

C₁

1680

C₅H₈O

Cyclopentanone

¹A

C₂

1681

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1682

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1683

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1684

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1685

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1686

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1687

C₅H₁₀O

Pentanal

¹A^'

C₁

1688

C₄F₂

difluorobutadiyne

1689

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1690

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1691

C₂ClF₃

Ethene, chlorotrifluoro-

1692

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1693

CFClCClF

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

¹A_G

C_2h

1694

CFClCFCl

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

¹A₁

C_2v

1695

C₂Br₄

tetrabromoethene

1696

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1697

SiF₅^-

silicon pentafluoride anion

1698

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1699

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1700

SF₅

Sulfur pentafluoride

²A₁

C_4v

1701

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1702

BrF₅

bromine pentafluoride

¹A₁

C_4v

1703

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1704

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1705

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1706

CHFClCHClF

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

¹A_G

C_i

1707

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1708

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1709

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1710

CHFClCHFCl

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

¹A

C₂

1711

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1712

CHCl₂CHCl₂

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

1713

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1714

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1715

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1716

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1717

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1718

C₄H₈O₂

Butanoic acid

¹A

C₁

1719

C₆H₅CH₂

benzyl radical

²B₁

C_s

1720

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1721

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1722

C₇H₈

Norbornadiene

¹A₁

C_2v

1723

C₇H₁₄

cycloheptane

¹A

C₂

1724

C₇H₁₆

heptane

¹A₁

C_2v

1725

CH(CN)₃

tricyanomethane

1726

HN=C=C(CN)₂

Dicyanoketenimine

1727

C₆H₁₃N

cyclohexanamine

¹A

C₁

1728

C₆H₁₅N

triethylamine

¹A

C₃

1729

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1730

C₅H₄O₂

furfural

¹A^'

OCCO cis

1731

C₅H₄O₂

furfural

¹A^'

OCCO trans

1732

C₆H₅O

phenoxy radical

²B₁

C_2v

1733

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1734

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1735

C₅H₈O₂

Acetylacetone

¹A

C₂

1736

C₇H₁₀

Norbornene

1737

C₆H₁₀O

cyclohexanone

¹A^'

C_s

1738

C₆H₁₂O

Oxepane

1739

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1740

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1741

F₂CCCF₂

tetrafluoroallene

1742

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1743

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1744

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1745

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1746

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1747

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1748

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1749

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1750

C₆H₅F

Fluorobenzene

¹A₁

C_2v

1751

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

1752

C₈H₆

Calicene

¹A₁

C_2v

1753

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

1754

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1755

C₈H₆

Pentalene

¹A_g

C_2h

1756

C₈H₈

cubane

¹A_1G

O_h

1757

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

1758

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1759

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

1760

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1761

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

1762

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1763

S₄N₄

Tetrasulfur tetranitride

1764

S₈

Octasulfur

¹A₁

D_4d

1765

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

1766

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1767

C₅H₉NO₂

Proline

¹A

C₁

1768

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

1769

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1770

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1771

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1772

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1773

CF₂ClCF₂Cl

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

¹A_g

C_2h

1774

CF₂ClCFCl₂

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

¹A

C₁

1775

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1776

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

1777

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1778

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1779

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1780

C₆H₄Cl₂

1,4-dichlorobenzene

1781

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1782

C₉H₈

Indene

¹A^'

C_s

1783

C₉H₈

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

¹A₁

D_2d

1784

C₉H₂₀

Nonane

¹A₁

C_2v

1785

C₅H₄N₄

purine

¹A

C_s

1786

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1787

CH₃COC₆H₅

acetophenone

¹A

C₁

1788

C₃Cl₃N₃

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

¹A₁^'

D_3h

1789

C₃F₆

hexafluoropropene

1790

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1791

C₈H₁₈O

1-Octanol

1792

C₁₀H₈

Azulene

¹A₁

C_2v

1793

C₁₀H₈

naphthalene

¹A_g

D_2h

1794

C₁₀H₁₀

bullvalene

1795

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1796

C₁₀H₂₂

Decane

¹A_G

C_2h

1797

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1798

C₄F₆

perfluorobutadiene

¹A

C₂

1799

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1800

C₃F₈

perfluoropropane

¹A₁

C_2v

1801

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1802

C₁₂H₈

biphenylene

¹A_g

D_2h

1803

C₁₂H₁₀

Heptalene

¹A

C₂

1804

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1805

S₂F₁₀

disulphur decafluoride

1806

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1807

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1808

C₆₀

Buckminsterfullerene

¹A_G

I_h

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	Zn^-	Zinc atom anion	zn-
5	Zn⁺	Zinc atom cation	zn+
6	Ti^-	Titanium atom anion	ti-
7	Ti⁺	Titanium atom cation	ti+
8	Sn	Tin atom	sn
9	Sn⁺	Tin cation	sn+
10	SnH₄	Stannane	snh4
11	Sb	Antimony atom	sb
12	SbH	Antimony monohydride	sbh
13	SbH₃	Stibine	sbh3
14	Cr	Chromium atom	cr
15	Te	Tellurium atom	te
16	Te⁺	Tellurium atom cation	te+
17	TeH	Telluryl radical	teh
18	H₂Te	Hydrogen Telluride	h2te
19	Mn	Manganese atom	mn
20	I	Iodine atom	iodine
21	I^-	Iodine atom anion	iodine-
22	I⁺	Iodine atom cation	iodine+
23	HI	Hydrogen iodide	hi
24	HI⁺	Hydrogen iodide cation	hi+
25	H₂I⁺	Iodonium	h2i+
26	Fe	Iron atom	fe
27	Xe	Xenon atom	xe
28	XeH⁺	Xenon, protonated	xeh+
29	Co	Cobalt atom	cobalt
30	Ni	Nickel atom	ni
31	Cu₂	Copper diatomic	cu2
32	Al₂	Aluminum diatomic	al2
33	Si₂	Silicon diatomic	si2
34	CH₃SiH₃	methyl silane	ch3sih3
35	CP	Carbon monophosphide	cp
36	SiN	Silicon nitride	sin
37	TiN	Titanium mononitride	tin
38	SbN	Antimony nitride	sbn
39	HCP	Phosphaethyne	hcp
40	HPO	Hydrogen phosphorus oxide	hpo
41	P₂H₄	Diphosphine	p2h4
42	CH₃PH₂	Methyl phosphine	ch3ph2
43	BeS	beryllium sulfide	bes
44	MgO	magnesium oxide	mgo
45	MgS	magnesium sulfide	mgs
46	AlO	Aluminum monoxide	alo
47	BS	boron sulfide	bs
48	AlS	Aluminum sulfide	als
49	GeO⁺	Germanium monoxide cation	geo+
50	TeO	Tellurium monoxide	teo
51	Te₂	Tellurium diatomic	te2
52	NaOH	sodium hydroxide	naoh
53	MgOH	magnesium hydroxide	mgoh
54	CH₃O	Methoxy radical	ch3o
55	CH₃S	thiomethoxy	ch3s
56	H₂ONH₃	Water Ammonia Dimer	h2onh3
57	LiI	Lithium Iodide	lii
58	NaI	Sodium Iodide	nai
59	KI	Potassium Iodide	ki
60	BeF	Beryllium monofluoride	bef
61	BeCl	beryllium monochloride	becl
62	MgF	Magnesium monofluoride	mgf
63	MgCl	magnesium monochloride	mgcl
64	ZnF^-	Zinc monofluoride anion	znf-
65	ZnF⁺	Zinc monofluoride cation	znf+
66	BCl	boron monochloride	bcl
67	AlI	Aluminum monoiodide	ali
68	CCl	carbon monochloride	ccl
69	NF	nitrogen fluoride	nf
70	PF	phosphorus monofluoride	pf
71	PCl	phosphorus chloride	pcl
72	SbF	Antimony monofluoride	sbf
73	SbCl	Antimony monochloride	sbcl
74	IO	Iodine monoxide	io
75	ClF^-	clorine monofluoride anion	clf-
76	IF	Iodine monofluoride	if
77	ICl	Iodine monochloride	icl
78	IBr	Iodine monobromide	ibr
79	I₂	Iodine diatomic	i2
80	I₂⁺	Iodine diatomic cation	i2+
81	DOCl	Hypochlorous acid-d	docl
82	HOI	Hypoiodous acid	hoi
83	FHF	Hydrogen difluoride	fhf
84	H₂F₂	Hydrogen fluoride dimer	h2f2
85	CH₃I	methyl iodide	ch3i
86	SiH₃I	Silyl Iodide	sih3i
87	C₃H₃	Propargyl radical	propargyl
88	CuCN	Copper cyanide	cucn
89	HCNN	diazomethyl radical	hcnn
90	C₂H₅N	Aziridine	c2h5n
91	NH₂BHNH₂	diaminoborane	nh2bhnh2
92	CH₃NHCH₃	Dimethylamine	ch3nhch3
93	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
94	BO₂	Boron dioxide	bo2
95	SiO₂	silicon dioxide	sio2
96	SCTe	Carbon sulfide Telluride	scte
97	TeO₂	Tellurium Dioxide	teo2
98	CS₂H⁺	Carbon disulfide, protonated	cs2h+
99	HNNO	nitrosoazane	hnno
100	CH₃CO^-	Acetyl anion	ch3co-
101	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
102	H₂OH₂CO	water formaldehyde dimer	h2oh2co
103	CH₃OCH₃	Dimethyl ether	meome
104	CH₃OHH₂O	methanol water dimer	ch3ohh2o
105	H₂OCH₃OH	water methanol dimer	h2och3oh
106	ClCN	chlorocyanogen	clcn
107	ICN	Cyanogen iodide	icn
108	INO	Nitrosyl iodide	ino
109	SiCl₂	Dichlorosilylene	sicl2
110	FOO	Dioxygen monofluoride radical	foo
111	ClOO	chloroperoxy radical	cloo
112	ClS₂	Sulfur chloride	cls2
113	NF₂	Difluoroamino radical	nf2
114	F₂O	Difluorine monoxide	f2o
115	Cl₂O	Dichlorine monoxide	cl2o
116	I₃^-	triiodide	i3-
117	BHF₂	Difluoroborane	bhf2
118	BHCl₂	Borane, dichloro-	bhcl2
119	CH₂FI	fluoroiodomethane	ch2fi
120	CH₂ClI	chloroiodomethane	ch2cli
121	CH₂BrI	bromoiodomethane	ch2bri
122	CH₂I₂	Diiodomethane	ch2i2
123	CH₂CHF⁺	fluoroethene cation	ch2chf+
124	C₂H₃Cl	Ethene, chloro-	ch2chcl
125	C₂H₃I	Vinyl iodide	c2h3i
126	CH₃CH₂Cl	Ethyl chloride	c2h5cl
127	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
128	C₂H₅I	Ethyl iodide	c2h5i
129	XeF₂	Xenon difluoride	xef2
130	C₄H₆	Cyclobutene	c822355
131	C₄H₆	Methylenecyclopropane	c6142730
132	CH₂CCHCH₃	1,2-Butadiene	butad12
133	CH₃CCCH₃	2-Butyne	c503173
134	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
135	B(CH₃)₃	trimethylborane	bme3
136	Al(CH₃)₃	trimethyl aluminum	tma
137	C(CH₃)₃	Tert-butyl radical	tbutyl
138	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
139	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
140	CH₃CH(CH₃)CH₃	Isobutane	isobutane
141	SiH(CH₃)₃	trimethylsilane	trimsi
142	P₄	Phosphorus tetramer	p4
143	C₃H₃N	acrylonitrile	ch2chcn
144	C₃H₇N	Cyclopropylamine	cpram
145	C₃H₇N	Azetidine	azet
146	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
147	N(CH₃)₃	Trimethylamine	trimeam
148	Li₂O₂	dilithium dioxide	li2o2
149	B₂O₂	Diboron dioxide	b2o2
150	TeO₃	Tellurium trioxide	teo3
151	HNO₃	Nitric acid	hno3
152	C₂H₂CO	cyclopropenone	c2h2co
153	HCCCHO	2-propynal	hcccho
154	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
155	H₂CS₃	thiocarbonic acid	h2cs3
156	C₂H₃NO	Nitrosoethylene	c2h3no
157	CH₃ONO	Methyl nitrite	ch3ono
158	C₃H₄O	2-Propyn-1-ol	c107197
159	C₃H₄O	Cyclopropanone	cpone
160	C₃H₄O	Methylketene	c6004440
161	NH₂CONH₂⁺	Urea cation	urea+
162	NH₂CSNH₂	Thiourea	thiourea
163	CH₃COOH	Acetic acid	ch3cooh
164	CH₃OCHO	methyl formate	ch3ocho
165	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
166	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
167	HCOOHH₂O	Formic acid water dimer	hcoohh2o
168	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
169	CH₃CONH₂	Acetamide	acetamide
170	C₃H₆O	Propylene oxide	prox
171	CH₃COCH₃	Acetone	acetone
172	C₃H₆S	Thietane	thietane
173	C₃H₆S	Thiirane, methyl-	methiirane
174	C₂H₆O₂	1,2-Ethanediol	ethdiol
175	CH₃SOCH₃	Dimethyl sulfoxide	dmso
176	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
177	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
178	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
179	C₃H₇SH	1-Propanethiol	prsh
180	CH₃CHSHCH₃	2-Propanethiol	isoprsh
181	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
182	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
183	Na₂F₂	Sodium Fluoride Dimer	na2f2
184	Na₂Cl₂	Disodium dichloride	na2cl2
185	ClNO₂	Nitryl chloride	clno2
186	N₂F₂	(Z)-Difluorodiazene	n2f2_z
187	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
188	CCl₂O	Phosgene	cl2co
189	AlF₂Cl	Aluminum chloride difluoride	alclf2
190	AlFCl₂	Aluminum dichloride fluoride	alcl2f
191	AlCl₃	Aluminum trichloride	alcl3
192	AlBr₃	Aluminum Bromide	albr3
193	ClO₃	Chlorine trioxide	clo3
194	BrO₃^-	Bromate anion	bro3-
195	CF₃	Trifluoromethyl radical	cf3
196	CCl₃	Trichloromethyl radical	ccl3
197	PF₃	Phosphorus trifluoride	pf3
198	PCl₃	Phosphorus trichloride	pcl3
199	SbF₃	Antimony Trifluoride	sbf3
200	SbCl₃	Antimony Trichloride	sbcl3
201	AsBr₃	Arsenic tribromide	asbr3
202	NI₃	Nitrogen triiodide	ni3
203	PI₃	Phosphorus triiodide	pi3
204	IF₃	iodone trifluoride	if3
205	CHCl₃	Chloroform	chcl3
206	SiHCl₃	Trichlorosilane	sihcl3
207	CHF₂I	difluoroiodomethane	chf2i
208	CHFClI	fluorochloroiodomethane	chfcli
209	CHCl₂I	dichloroiodomethane	chcl2i
210	CHI₃	Iodoform	chi3
211	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
212	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
213	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
214	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
215	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
216	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
217	CH₃COF	Acetyl fluoride	ch3cof
218	CH₃COCl	Acetyl Chloride	ch3cocl
219	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
220	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
221	CH₂CFCH₃	2-fluoropropene	2fpro
222	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
223	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
224	C₅H₆	3-Penten-1-yne, (E)-	c2004695
225	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
226	C₅H₇	1,3-pentadienyl radical	pdyl
227	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
228	C₅H₈	1,2-Pentadiene	c591957
229	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
230	C₅H₈	1,3-Pentadiene, (E)-	c2004708
231	C₅H₈	2,3-Pentadiene	c591968
232	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
233	C₅H₁₀	1-Butene, 2-methyl-	c563462
234	C₅H₁₀	2-Butene, 2-methyl-	c513359
235	C₅H₁₀	2-Pentene, (E)-	c646048
236	C₅H₁₀	2-Pentene, (Z)-	c627203
237	C₅H₁₀	Cyclopentane	c287923
238	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
239	C₅H₁₂	Butane, 2-methyl-	buta2
240	C₅H₁₂	Pentane	pentane
241	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
242	C₃H₃N₂	imidazolyl radical	im
243	C₂H₃N₃	1H-1,2,4-Triazole	c288880
244	C₃H₄N₂	1H-Pyrazole	1hpyraz
245	C₄H₅N	(E)-2-Butenenitrile	c627269
246	C₄H₅N	(Z)-2-Butenenitrile	c1190767
247	C₄H₅N	2H-pyrrole	pyrrole2
248	C₄H₅N	3H-pyrrole	pyrrole3
249	C₄H₅N	Cyclopropanecarbonitrile	c5500210
250	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
251	C₃H₆N₂	3-Aminopropionitrile	c151188
252	C₅H₈	Spiropentane	c157404
253	C₄H₉N	Cyclobutylamine	cbam
254	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
255	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
256	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
257	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
258	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
259	H₂SO₄	Sulfuric acid	h2so4
260	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
261	CH₃NO₃	Methyl nitrate	ch3no3
262	C₄H₄O	Furan	furan
263	C₄H₄O⁺	Furan cation	furan+
264	C₄H₄S	Thiophene	furans
265	C₃H₄O₂	β–Propiolactone	beta
266	C₃H₄O₂	2-Propenoic acid	propenoic2
267	CH₂CHCONH₂	Acrylamide	c79061
268	CH₅N₃S	Hydrazinecarbothioamide	c79196
269	C₄H₆O	Furan, 2,3-dihydro-	furan23h
270	CHOCHCHCH₃	2-Butenal	butenal2
271	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
272	C₂H₆N₂O	Urea, methyl-	c598505
273	C₃H₇NO	Propanamide	propanam
274	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
275	C₄H₈O	Furan, tetrahydro-	thf
276	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
277	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
278	CHOCH₂CH₂CH₃	Butanal	butanal
279	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
280	C₃H₈O₂	Methane, dimethoxy-	c109875
281	C₃H₈O₂	Propylene glycol	c57556
282	C₃H₈S₂	1,3-Propanedithiol	c109808
283	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
284	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
285	C₄H₁₀O	Ethoxy ethane	etoet
286	C₄H₁₀O	Propane, 2-methoxy-	c598538
287	C₄H₁₀O⁺	1-Butanol cation	butanol1+
288	C₂H₅SC₂H₅	Diethyl sulfide	etset
289	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
290	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
291	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
292	FNO₃	Fluorine nitrate	fno3
293	ClFO₃	Perchloryl fluoride	clfo3
294	SO₂Cl₂	Sulfuryl chloride	so2cl2
295	F₃NO	Nitrogen trifluoride oxide	f3no
296	F₃PO	Phosphoryl fluoride	pf3o
297	Cl₃PO	Phosphoryl chloride	pcl3o
298	CF₄	Carbon tetrafluoride	cf4
299	SiF₄	Silicon tetrafluoride	sif4
300	CFCl₃	Trichloromonofluoromethane	cfcl3
301	CCl₄	Carbon tetrachloride	ccl4
302	CCl₄⁺	Carbon tetrachloride cation	ccl4+
303	SiCl₄	Silane, tetrachloro-	sicl4
304	CF₃I	trifluoroiodomethane	cf3i
305	CCl₃I	trichloroiodomethane	ccl3i
306	CFClBrI	fluorochlorobromoiodomethane	cfclbri
307	CF₂I₂	difluorodiiodomethane	cf2i2
308	CCl₂I₂	dichlorodiiodomethane	ccl2i2
309	CBr₃I	tribromoiododmethane	cbr3i
310	GeBr₄	Germanium tetrabromide	gebr4
311	CI₄	tetraiodomethane	ci4
312	SiI₄	silicon tetraiodide	sii4
313	CHClCCl₂	Trichloroethylene	chclccl2
314	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
315	HSO₃F	Fluorosulfonic acid	hso3f
316	CHClCCHCl	1,3-dichloroallene	chclcchcl
317	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
318	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
319	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
320	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
321	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
322	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
323	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
324	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
325	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
326	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
327	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
328	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
329	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
330	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
331	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
332	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
333	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
334	C₄H₉F	1-fluorobutane	butaf1
335	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
336	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
337	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
338	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
339	XeF₄	Xenon tetrafluoride	xef4
340	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
341	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
342	C₆H₅	phenyl	phenyl
343	C₆H₆	2,4-Hexadiyne	hexadiyne
344	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
345	C₆H₆	Benzene	benzene
346	C₆H₆⁺	Benzene cation	c6h6+
347	C₆H₈	(E)-hexa-1,3,5-triene	c821078
348	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
349	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
350	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
351	C₆H₈	3-Methylenecyclopentene	c930267
352	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
353	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
354	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
355	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
356	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
357	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
358	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
359	C₆H₁₀	1-Hexyne	hexyne1
360	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
361	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
362	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
363	C₆H₁₀	2-Hexyne	c764352
364	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
365	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
366	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
367	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
368	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
369	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
370	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
371	C₆H₁₂	3-methylenepentane	c760214
372	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
373	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
374	C₆H₁₂	Cyclopentane, methyl-	c96377
375	C₆H₁₂	Ethylcyclobutane	c4806615
376	C₆H₁₂	hex-1-ene	hexene1
377	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
378	C₆H₁₄	Hexane	hexane
379	C₆H₁₄	Pentane, 2-methyl-	penta2
380	C₆H₁₄	Pentane, 3-methyl-	penta3
381	C₄N₂	2-Butynedinitrile	c4n2
382	C₃H₃N₃	1,3,5-Triazine	triazine135
383	CH₃N₅	5-Aminotetrazole	c4418615
384	C₄H₄N₂	1,3-Diazine	diazine13
385	C₄H₄N₂	Pyridazine	pyridazine
386	C₄H₄N₂	Succinonitrile	c110612
387	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
388	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
389	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
390	C₅H₅N	E-2,4-pentadienenitrile	bdcn
391	C₅H₅N	Pyridine	pyridine
392	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
393	C₅H₇N	(E)-2-Pentenenitrile	c26294984
394	C₅H₇N	(E)-3-Pentenenitrile	c16529661
395	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
396	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
397	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
398	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
399	C₅H₉N	Pentanenitrile	c110598
400	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
401	C₅H₁₁N	Cyclopentanamine	cypentam
402	C₅H₁₁N	Piperidine	piper
403	C₄H₁₂N₂	1,2-Butanediamine	c4426486
404	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
405	Li₂CO₃	Lithium Carbonate	li2co3
406	C₄H₄O₂	2(5H)-Furanone	furanone
407	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
408	C₂H₄N₂O₂	Oxalamide	oxalamide
409	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
410	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
411	C₂H₄O₄	Formic acid dimer	fadimer
412	C₄H₅NO	3-Methylisoxazole	isox3m
413	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
414	C₄H₅NS	4-Methylthiazole	c693958
415	C₅H₆S	Thiophene, 2-methyl-	c554143
416	C₅H₆S	Thiophene, 3-methyl-	c616444
417	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
418	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
419	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
420	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
421	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
422	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
423	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
424	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
425	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
426	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
427	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
428	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
429	C₄H₇NO	Methacrylamide	c79390
430	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
431	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
432	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
433	CH₃CH(NH₂)COOH	Alanine	alanine
434	CH₃NHCH₂COOH	Sarcosine	sarcosine
435	NH₂CH₂CH₂COOH	β–alanine	betaalanine
436	NH₂COOC₂H₅	Urethane	urethane
437	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
438	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
439	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
440	NH₂CONHC₂H₅	Urea, ethyl-	c625525
441	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
442	C₄H₈O₂	1,4-Dioxane	dioxan14
443	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
444	C₄H₈OS	s-Ethyl thioacetate	c625605
445	C₃H₈O₃	1,2,3-Propanetriol	glycerin
446	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
447	C₄H₉NO	Butanamide	c541355
448	C₄H₉NO	Propanamide, 2-methyl-	c563837
449	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
450	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
451	C₅H₁₀O	2-Pentanone	mpk
452	C₅H₁₀O	Cyclopentanol	c96413
453	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
454	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
455	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
456	C₅H₁₀S	Cyclopentanethiol	c1679078
457	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
458	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
459	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
460	C₄H₁₀O₂	1,3-Butanediol	budiol13
461	C₄H₁₀O₂	1,4-Butanediol	budiol14
462	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
463	C₄H₁₀OS	Diethyl sulfoxide	c70291
464	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
465	C₄H₁₁NO	Diethylhydroxylamine	c3710847
466	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
467	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
468	C₅H₁₂O	1-Pentanol	pentanol1
469	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
470	C₅H₁₂O	2-Pentanol	peol2
471	C₅H₁₂O	3-Pentanol	pentan3ol
472	C₅H₁₂O	Butane, 1-methoxy-	meobu
473	C₅H₁₂O	Propane, 1-ethoxy-	proet
474	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
475	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
476	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
477	C₅H₁₂S	1-Pentanethiol	c110667
478	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
479	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
480	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
481	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
482	C₅H₁₂S	Ethyl propyl sulfide	c4110503
483	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
484	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
485	CF₃CN	Acetonitrile, trifluoro-	cf3cn
486	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
487	B₂F₄	Diboron tetrafluoride	b2f4
488	C₂F₄	Tetrafluoroethylene	c2f4
489	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
490	C₂FCl₃	fluorotrichloroethene	c2fcl3
491	C₂Cl₄	Tetrachloroethylene	c2cl4
492	PF₅	Phosphorus pentafluoride	pf5
493	PCl₅	Phosphorus pentachloride	pcl5
494	SbCl₅	Antimony pentachloride	sbcl5
495	IF₅	pentafluoroiodine	if5
496	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
497	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
498	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
499	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
500	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

HeH

Helium hydride

heh

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

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

Cu₂

Copper diatomic

cu2

Al₂

Aluminum diatomic

al2

Si₂

Silicon diatomic

si2

CH₃SiH₃

methyl silane

ch3sih3

Carbon monophosphide

SiN

Silicon nitride

sin

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

HCP

Phosphaethyne

hcp

HPO

Hydrogen phosphorus oxide

hpo

P₂H₄

Diphosphine

p2h4

CH₃PH₂

Methyl phosphine

ch3ph2

BeS

beryllium sulfide

bes

MgO

magnesium oxide

mgo

MgS

magnesium sulfide

mgs

AlO

Aluminum monoxide

alo

boron sulfide

AlS

Aluminum sulfide

als

GeO⁺

Germanium monoxide cation

geo+

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

NaOH

sodium hydroxide

naoh

MgOH

magnesium hydroxide

mgoh

CH₃O

Methoxy radical

ch3o

CH₃S

thiomethoxy

ch3s

H₂ONH₃

Water Ammonia Dimer

h2onh3

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

BeF

Beryllium monofluoride

bef

BeCl

beryllium monochloride

becl

MgF

Magnesium monofluoride

mgf

MgCl

magnesium monochloride

mgcl

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

BCl

boron monochloride

bcl

AlI

Aluminum monoiodide

ali

CCl

carbon monochloride

ccl

nitrogen fluoride

phosphorus monofluoride

PCl

phosphorus chloride

pcl

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

Iodine monoxide

ClF^-

clorine monofluoride anion

clf-

Iodine monofluoride

ICl

Iodine monochloride

icl

IBr

Iodine monobromide

ibr

I₂

Iodine diatomic

I₂⁺

Iodine diatomic cation

i2+

DOCl

Hypochlorous acid-d

docl

HOI

Hypoiodous acid

hoi

FHF

Hydrogen difluoride

fhf

H₂F₂

Hydrogen fluoride dimer

h2f2

CH₃I

methyl iodide

ch3i

SiH₃I

Silyl Iodide

sih3i

C₃H₃

Propargyl radical

propargyl

CuCN

Copper cyanide

cucn

HCNN

diazomethyl radical

hcnn

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+

HNNO

nitrosoazane

hnno

100

CH₃CO^-

Acetyl anion

ch3co-

101

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

102

H₂OH₂CO

water formaldehyde dimer

h2oh2co

103

CH₃OCH₃

Dimethyl ether

meome

104

CH₃OHH₂O

methanol water dimer

ch3ohh2o

105

H₂OCH₃OH

water methanol dimer

h2och3oh

106

ClCN

chlorocyanogen

clcn

107

ICN

Cyanogen iodide

icn

108

INO

Nitrosyl iodide

ino

109

SiCl₂

Dichlorosilylene

sicl2

110

FOO

Dioxygen monofluoride radical

foo

111

ClOO

chloroperoxy radical

cloo

112

ClS₂

Sulfur chloride

cls2

113

NF₂

Difluoroamino radical

nf2

114

F₂O

Difluorine monoxide

f2o

115

Cl₂O

Dichlorine monoxide

cl2o

116

I₃^-

triiodide

i3-

117

BHF₂

Difluoroborane

bhf2

118

BHCl₂

Borane, dichloro-

bhcl2

119

CH₂FI

fluoroiodomethane

ch2fi

120

CH₂ClI

chloroiodomethane

ch2cli

121

CH₂BrI

bromoiodomethane

ch2bri

122

CH₂I₂

Diiodomethane

ch2i2

123

CH₂CHF⁺

fluoroethene cation

ch2chf+

124

C₂H₃Cl

Ethene, chloro-

ch2chcl

125

C₂H₃I

Vinyl iodide

c2h3i

126

CH₃CH₂Cl

Ethyl chloride

c2h5cl

127

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

128

C₂H₅I

Ethyl iodide

c2h5i

129

XeF₂

Xenon difluoride

xef2

130

C₄H₆

Cyclobutene

c822355

131

C₄H₆

Methylenecyclopropane

c6142730

132

CH₂CCHCH₃

1,2-Butadiene

butad12

133

CH₃CCCH₃

2-Butyne

c503173

134

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

135

B(CH₃)₃

trimethylborane

bme3

136

Al(CH₃)₃

trimethyl aluminum

tma

137

C(CH₃)₃

Tert-butyl radical

tbutyl

138

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

139

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

140

CH₃CH(CH₃)CH₃

Isobutane

isobutane

141

SiH(CH₃)₃

trimethylsilane

trimsi

142

P₄

Phosphorus tetramer

143

C₃H₃N

acrylonitrile

ch2chcn

144

C₃H₇N

Cyclopropylamine

cpram

145

C₃H₇N

Azetidine

azet

146

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

147

N(CH₃)₃

Trimethylamine

trimeam

148

Li₂O₂

dilithium dioxide

li2o2

149

B₂O₂

Diboron dioxide

b2o2

150

TeO₃

Tellurium trioxide

teo3

151

HNO₃

Nitric acid

hno3

152

C₂H₂CO

cyclopropenone

c2h2co

153

HCCCHO

2-propynal

hcccho

154

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

155

H₂CS₃

thiocarbonic acid

h2cs3

156

C₂H₃NO

Nitrosoethylene

c2h3no

157

CH₃ONO

Methyl nitrite

ch3ono

158

C₃H₄O

2-Propyn-1-ol

c107197

159

C₃H₄O

Cyclopropanone

cpone

160

C₃H₄O

Methylketene

c6004440

161

NH₂CONH₂⁺

Urea cation

urea+

162

NH₂CSNH₂

Thiourea

thiourea

163

CH₃COOH

Acetic acid

ch3cooh

164

CH₃OCHO

methyl formate

ch3ocho

165

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

166

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

167

HCOOHH₂O

Formic acid water dimer

hcoohh2o

168

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

169

CH₃CONH₂

Acetamide

acetamide

170

C₃H₆O

Propylene oxide

prox

171

CH₃COCH₃

Acetone

acetone

172

C₃H₆S

Thietane

thietane

173

C₃H₆S

Thiirane, methyl-

methiirane

174

C₂H₆O₂

1,2-Ethanediol

ethdiol

175

CH₃SOCH₃

Dimethyl sulfoxide

dmso

176

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

177

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

178

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

179

C₃H₇SH

1-Propanethiol

prsh

180

CH₃CHSHCH₃

2-Propanethiol

isoprsh

181

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

182

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

183

Na₂F₂

Sodium Fluoride Dimer

na2f2

184

Na₂Cl₂

Disodium dichloride

na2cl2

185

ClNO₂

Nitryl chloride

clno2

186

N₂F₂

(Z)-Difluorodiazene

n2f2_z

187

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

188

CCl₂O

Phosgene

cl2co

189

AlF₂Cl

Aluminum chloride difluoride

alclf2

190

AlFCl₂

Aluminum dichloride fluoride

alcl2f

191

AlCl₃

Aluminum trichloride

alcl3

192

AlBr₃

Aluminum Bromide

albr3

193

ClO₃

Chlorine trioxide

clo3

194

BrO₃^-

Bromate anion

bro3-

195

CF₃

Trifluoromethyl radical

cf3

196

CCl₃

Trichloromethyl radical

ccl3

197

PF₃

Phosphorus trifluoride

pf3

198

PCl₃

Phosphorus trichloride

pcl3

199

SbF₃

Antimony Trifluoride

sbf3

200

SbCl₃

Antimony Trichloride

sbcl3

201

AsBr₃

Arsenic tribromide

asbr3

202

NI₃

Nitrogen triiodide

ni3

203

PI₃

Phosphorus triiodide

pi3

204

IF₃

iodone trifluoride

if3

205

CHCl₃

Chloroform

chcl3

206

SiHCl₃

Trichlorosilane

sihcl3

207

CHF₂I

difluoroiodomethane

chf2i

208

CHFClI

fluorochloroiodomethane

chfcli

209

CHCl₂I

dichloroiodomethane

chcl2i

210

CHI₃

Iodoform

chi3

211

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

212

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

213

CHClCHCl

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

chclchcle

214

CHClCHCl

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

chclchclz

215

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

216

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

217

CH₃COF

Acetyl fluoride

ch3cof

218

CH₃COCl

Acetyl Chloride

ch3cocl

219

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

220

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

221

CH₂CFCH₃

2-fluoropropene

2fpro

222

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

223

C₅H₆

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

c78808

224

C₅H₆

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

c2004695

225

C₅H₆

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

c1574409

226

C₅H₇

1,3-pentadienyl radical

pdyl

227

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

228

C₅H₈

1,2-Pentadiene

c591957

229

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

230

C₅H₈

1,3-Pentadiene, (E)-

c2004708

231

C₅H₈

2,3-Pentadiene

c591968

232

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

233

C₅H₁₀

1-Butene, 2-methyl-

c563462

234

C₅H₁₀

2-Butene, 2-methyl-

c513359

235

C₅H₁₀

2-Pentene, (E)-

c646048

236

C₅H₁₀

2-Pentene, (Z)-

c627203

237

C₅H₁₀

Cyclopentane

c287923

238

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

239

C₅H₁₂

Butane, 2-methyl-

buta2

240

C₅H₁₂

Pentane

pentane

241

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

242

C₃H₃N₂

imidazolyl radical

243

C₂H₃N₃

1H-1,2,4-Triazole

c288880

244

C₃H₄N₂

1H-Pyrazole

1hpyraz

245

C₄H₅N

(E)-2-Butenenitrile

c627269

246

C₄H₅N

(Z)-2-Butenenitrile

c1190767

247

C₄H₅N

2H-pyrrole

pyrrole2

248

C₄H₅N

3H-pyrrole

pyrrole3

249

C₄H₅N

Cyclopropanecarbonitrile

c5500210

250

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

251

C₃H₆N₂

3-Aminopropionitrile

c151188

252

C₅H₈

Spiropentane

c157404

253

C₄H₉N

Cyclobutylamine

cbam

254

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

255

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

256

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

257

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

258

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

259

H₂SO₄

Sulfuric acid

h2so4

260

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

261

CH₃NO₃

Methyl nitrate

ch3no3

262

C₄H₄O

Furan

furan

263

C₄H₄O⁺

Furan cation

furan+

264

C₄H₄S

Thiophene

furans

265

C₃H₄O₂

β–Propiolactone

beta

266

C₃H₄O₂

2-Propenoic acid

propenoic2

267

CH₂CHCONH₂

Acrylamide

c79061

268

CH₅N₃S

Hydrazinecarbothioamide

c79196

269

C₄H₆O

Furan, 2,3-dihydro-

furan23h

270

CHOCHCHCH₃

2-Butenal

butenal2

271

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

272

C₂H₆N₂O

Urea, methyl-

c598505

273

C₃H₇NO

Propanamide

propanam

274

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

275

C₄H₈O

Furan, tetrahydro-

thf

276

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

277

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

278

CHOCH₂CH₂CH₃

Butanal

butanal

279

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

280

C₃H₈O₂

Methane, dimethoxy-

c109875

281

C₃H₈O₂

Propylene glycol

c57556

282

C₃H₈S₂

1,3-Propanedithiol

c109808

283

C₄H₁₀O

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

butanol2

284

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

285

C₄H₁₀O

Ethoxy ethane

etoet

286

C₄H₁₀O

Propane, 2-methoxy-

c598538

287

C₄H₁₀O⁺

1-Butanol cation

butanol1+

288

C₂H₅SC₂H₅

Diethyl sulfide

etset

289

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

290

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

291

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

292

FNO₃

Fluorine nitrate

fno3

293

ClFO₃

Perchloryl fluoride

clfo3

294

SO₂Cl₂

Sulfuryl chloride

so2cl2

295

F₃NO

Nitrogen trifluoride oxide

f3no

296

F₃PO

Phosphoryl fluoride

pf3o

297

Cl₃PO

Phosphoryl chloride

pcl3o

298

CF₄

Carbon tetrafluoride

cf4

299

SiF₄

Silicon tetrafluoride

sif4

300

CFCl₃

Trichloromonofluoromethane

cfcl3

301

CCl₄

Carbon tetrachloride

ccl4

302

CCl₄⁺

Carbon tetrachloride cation

ccl4+

303

SiCl₄

Silane, tetrachloro-

sicl4

304

CF₃I

trifluoroiodomethane

cf3i

305

CCl₃I

trichloroiodomethane

ccl3i

306

CFClBrI

fluorochlorobromoiodomethane

cfclbri

307

CF₂I₂

difluorodiiodomethane

cf2i2

308

CCl₂I₂

dichlorodiiodomethane

ccl2i2

309

CBr₃I

tribromoiododmethane

cbr3i

310

GeBr₄

Germanium tetrabromide

gebr4

311

CI₄

tetraiodomethane

ci4

312

SiI₄

silicon tetraiodide

sii4

313

CHClCCl₂

Trichloroethylene

chclccl2

314

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

315

HSO₃F

Fluorosulfonic acid

hso3f

316

CHClCCHCl

1,3-dichloroallene

chclcchcl

317

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

318

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

319

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

320

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

321

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

322

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

323

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

324

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

325

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

326

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

327

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

328

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

329

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

330

CH₃CClCHCH₃

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

bute2cl2e

331

CH₃CClCHCH₃

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

bute2cl2z

332

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

333

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

334

C₄H₉F

1-fluorobutane

butaf1

335

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

336

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

337

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

338

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

339

XeF₄

Xenon tetrafluoride

xef4

340

C₆H₄

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

c6h4e

341

C₆H₄

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

c6h4z

342

C₆H₅

phenyl

343

C₆H₆

2,4-Hexadiyne

hexadiyne

344

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

345

C₆H₆

Benzene

benzene

346

C₆H₆⁺

Benzene cation

c6h6+

347

C₆H₈

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

c821078

348

C₆H₈

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

hexatri135

349

C₆H₈

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

hetr234c

350

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

351

C₆H₈

3-Methylenecyclopentene

c930267

352

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

353

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

354

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

355

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

356

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

357

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

358

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

359

C₆H₁₀

1-Hexyne

hexyne1

360

C₆H₁₀

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

hexdi24ee

361

C₆H₁₀

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

hexdi24ez

362

C₆H₁₀

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

hexdi24zz

363

C₆H₁₀

2-Hexyne

c764352

364

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

365

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

366

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

367

C₆H₁₂

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

dmcb12t

368

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

369

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

370

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

371

C₆H₁₂

3-methylenepentane

c760214

372

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

373

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

374

C₆H₁₂

Cyclopentane, methyl-

c96377

375

C₆H₁₂

Ethylcyclobutane

c4806615

376

C₆H₁₂

hex-1-ene

hexene1

377

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

378

C₆H₁₄

Hexane

hexane

379

C₆H₁₄

Pentane, 2-methyl-

penta2

380

C₆H₁₄

Pentane, 3-methyl-

penta3

381

C₄N₂

2-Butynedinitrile

c4n2

382

C₃H₃N₃

1,3,5-Triazine

triazine135

383

CH₃N₅

5-Aminotetrazole

c4418615

384

C₄H₄N₂

1,3-Diazine

diazine13

385

C₄H₄N₂

Pyridazine

pyridazine

386

C₄H₄N₂

Succinonitrile

c110612

387

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

388

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

389

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

390

C₅H₅N

E-2,4-pentadienenitrile

bdcn

391

C₅H₅N

Pyridine

pyridine

392

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

393

C₅H₇N

(E)-2-Pentenenitrile

c26294984

394

C₅H₇N

(E)-3-Pentenenitrile

c16529661

395

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

396

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

397

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

398

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

399

C₅H₉N

Pentanenitrile

c110598

400

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

401

C₅H₁₁N

Cyclopentanamine

cypentam

402

C₅H₁₁N

Piperidine

piper

403

C₄H₁₂N₂

1,2-Butanediamine

c4426486

404

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

405

Li₂CO₃

Lithium Carbonate

li2co3

406

C₄H₄O₂

2(5H)-Furanone

furanone

407

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

408

C₂H₄N₂O₂

Oxalamide

oxalamide

409

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

410

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

411

C₂H₄O₄

Formic acid dimer

fadimer

412

C₄H₅NO

3-Methylisoxazole

isox3m

413

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

414

C₄H₅NS

4-Methylthiazole

c693958

415

C₅H₆S

Thiophene, 2-methyl-

c554143

416

C₅H₆S

Thiophene, 3-methyl-

c616444

417

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

418

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

419

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

420

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

421

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

422

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

423

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

424

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

425

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

426

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

427

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

428

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

429

C₄H₇NO

Methacrylamide

c79390

430

C₄H₇NO

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

c1120645

431

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

432

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

433

CH₃CH(NH₂)COOH

Alanine

alanine

434

CH₃NHCH₂COOH

Sarcosine

sarcosine

435

NH₂CH₂CH₂COOH

β–alanine

betaalanine

436

NH₂COOC₂H₅

Urethane

urethane

437

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

438

C₅H₈O

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

c1487156

439

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

440

NH₂CONHC₂H₅

Urea, ethyl-

c625525

441

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

442

C₄H₈O₂

1,4-Dioxane

dioxan14

443

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

444

C₄H₈OS

s-Ethyl thioacetate

c625605

445

C₃H₈O₃

1,2,3-Propanetriol

glycerin

446

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

447

C₄H₉NO

Butanamide

c541355

448

C₄H₉NO

Propanamide, 2-methyl-

c563837

449

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

450

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

451

C₅H₁₀O

2-Pentanone

mpk

452

C₅H₁₀O

Cyclopentanol

c96413

453

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

454

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

455

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

456

C₅H₁₀S

Cyclopentanethiol

c1679078

457

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

458

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

459

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

460

C₄H₁₀O₂

1,3-Butanediol

budiol13

461

C₄H₁₀O₂

1,4-Butanediol

budiol14

462

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

463

C₄H₁₀OS

Diethyl sulfoxide

c70291

464

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

465

C₄H₁₁NO

Diethylhydroxylamine

c3710847

466

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

467

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

468

C₅H₁₂O

1-Pentanol

pentanol1

469

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

470

C₅H₁₂O

2-Pentanol

peol2

471

C₅H₁₂O

3-Pentanol

pentan3ol

472

C₅H₁₂O

Butane, 1-methoxy-

meobu

473

C₅H₁₂O

Propane, 1-ethoxy-

proet

474

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

475

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

476

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

477

C₅H₁₂S

1-Pentanethiol

c110667

478

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

479

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

480

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

481

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

482

C₅H₁₂S

Ethyl propyl sulfide

c4110503

483

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

484

C₅H₁₂S

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

c6163640

485

CF₃CN

Acetonitrile, trifluoro-

cf3cn

486

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

487

B₂F₄

Diboron tetrafluoride

b2f4

488

C₂F₄

Tetrafluoroethylene

c2f4

489

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

490

C₂FCl₃

fluorotrichloroethene

c2fcl3

491

C₂Cl₄

Tetrachloroethylene

c2cl4

492

PF₅

Phosphorus pentafluoride

pf5

493

PCl₅

Phosphorus pentachloride

pcl5

494

SbCl₅

Antimony pentachloride

sbcl5

495

IF₅

pentafluoroiodine

if5

496

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

497

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

498

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

499

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

500

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

501

C₄H₈Cl₂

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

c2211678

502

C₄H₈Cl₂

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

c4028562

503

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

504

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

505

C₇H₈

cycloheptatriene

cht

506

C₇H₈

Quadricyclane

qucy

507

C₇H₁₂

Norbornane

nor

508

C₇H₁₆

2-methylhexane

2mhex

509

C₇H₁₆

3-methylhexane

hex3m

510

C₆H₇N

2-Methylpyridine

511

C₆H₅NH₂

aniline

512

C₆H₁₃N

2-Methylpiperidine

pip2m

513

N₂O₅

Dinitrogen pentoxide

n2o5

514

C₄H₂O₃

Maleic Anhydride

malan

515

C₅H₅NO

2(1H)-Pyridinone

c72762006

516

C₅H₅NO

2(3H)-Pyridinone

c9000048

517

C₅H₅NO

2(5H)-Pyridinone

c9000037

518

C₅H₅NO

2-Pyridinol

c109104

519

C₅H₅NO

3(2H)-Pyridinone

c9000004

520

C₅H₅NO

3(4H)-Pyridinone

c9000026

521

C₅H₅NO

3(6H)-Pyridinone

c9000015

522

C₅H₅NO

3-Pyridinol

c109002

523

C₅H₅NO

4(1H)-Pryidinone

c9000060

524

C₅H₅NO

4(3H)-Pryidinone

c9000059

525

C₅H₅NO

4-Pyridinol

c626642

526

C₆H₅OH

phenol

527

C₆H₆O

2,4-Cyclohexadienone

c24599573

528

C₆H₅SH

Benzenethiol

phsh

529

C₄H₈O₂S

Sulfolane

sulfolane

530

CH(C₂H₃)₃

trivinyl methane

tvm

531

C₆H₁₂O

hexanal

c6h12o

532

CF₃COCl

trifluoroacetyl chloride

cf3cocl

533

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

534

CF₃CHCl₂

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

cf3chcl2

535

CHCl₂CClF₂

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

chcl2cclf2

536

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

537

C₆H₅Br

bromobenzene

bzbr

538

C₆H₅CHCH₂

Styrene

styrene

539

C₈H₈

cyclooctatetraene

cot

540

CH₃C₆H₄CH₃

meta-xylene

mxylene

541

CH₃C₆H₄CH₃

paraxylene

pxylene

542

C₈H₁₆

cyclooctane

cyclooct

543

C₈H₁₈

Octane

c8h18

544

C₄O₄^--

squarate dianion

c4o4--

545

C₄H₄N₂O₂

Uracil

uracil

546

C₆H₁₂O₂

Methyl pivalate

c598981

547

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

548

CF₃CCl₃

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

cf3ccl3

549

C₂F₆

hexafluoroethane

c2f6

550

IF₇

Iodine heptafluoride

if7

551

C₆H₄F₂

metadifluorobenzene

mdfb

552

C₉H₁₂

n-propyl benzene

prbz

553

C(CN)₄

tetracyanomethane

c5n4

554

C₈H₇N

Indole

indole

555

C₆H₅NO₂

Nitrobenzene

c6h5no2

556

C₆H₅COOH

benzoic acid

benzo

557

C₁₀H₁₆

adamantane

558

Fe(CO)₅

Iron pentacarbonyl

ipc

559

Fe(C₅H₅)₂

ferrocene

fecp2

560

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

561

C₁₂H₈

Acenaphthylene

acenaph

562

C₁₂H₁₀

biphenyl

563

C₆F₆

hexafluorobenzene

c6f6

564

C₁₃H₁₀

Fluorene

fluorene

565

C₁₄H₁₀

Anthracene

anth

566

C₁₄H₁₀

Phenanthrene

phenanthrene

567

C₁₄H₁₄

Bibenzyl

bibenzyl

568

C₁₂H₁₀N₂

azobenzene

569

C₁₆H₁₀

Pyrene

pyrene

570

C₁₈H₁₂

Tetracene

tetracene

571

C₂₄H₁₂

Coronene

coronene

	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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