CCCBDB List of Species with completed calculations

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

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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 cation	⁵Σ	C_∞v
233	HSe	Selenium monohydride	²Π	C_∞v
234	HSe^-	selenium monohydride anion	¹Σ	C_∞v
235	HSe⁺	selenium monohydride cation	³Σ	C_∞v
236	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
237	D₂O	Deuterium oxide	¹A₁	C_2v
238	H₂O	Water	¹A₁	C_2v
239	H₂O^-	water anion	²A₁	C_2v
240	H₂O^-	water anion	²A^'	C_s
241	H₂O⁺	water cation	²B₁	C_2v
242	HDO	Water-d1	¹A₁	C_2v
243	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
244	H₂S	Hydrogen sulfide	¹A₁	C_2v
245	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
246	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
247	H₂Se	Hydrogen selenide	¹A₁	C_2v
248	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
249	H₃O⁺	hydronium cation	¹A₁	C_3v
250	H₃S⁺	Sulfonium cation	¹A₁	C_3v
251	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
252	F	Fluorine atom	²P	K_h
253	F^-	Fluorine atom anion	¹S	K_h
254	F⁺	Fluorine atom cation	³S	K_h
255	F⁺	Fluorine atom cation	¹D	K_h
256	Cl	Chlorine atom	²P	K_h
257	Cl^-	Chlorine atom anion	¹S	K_h
258	Cl⁺	Chlorine atom cation	³P	K_h
259	Cl⁺	Chlorine atom cation	¹D	K_h
260	Br	Bromine atom	²P	K_h
261	Br^-	Bromine atom anion	¹S	K_h
262	Br⁺	Bromine atom cation	³P	K_h
263	DF	Hydrofluoric acid-d	¹Σ	C_∞v
264	HF	Hydrogen fluoride	¹Σ	C_∞v
265	HF^-	hydrogen fluoride anion	²Σ	C_∞v
266	HF⁺	hydrogen fluoride cation	²Π	C_∞v
267	DCl	Hydrochloric acid-d	¹Σ	C_∞v
268	HCl	Hydrogen chloride	¹Σ	C_∞v
269	HCl^-	hydrogen chloride anion	²Σ	C_∞v
270	HCl⁺	hydrogen chloride cation	²Π	C_∞v
271	HBr	hydrogen bromide	¹Σ	C_∞v
272	HBr^-	hydrogen bromide anion	²Σ	C_∞v
273	HBr⁺	hydrogen bromide cation	²Π	C_∞v
274	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
275	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
276	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
277	Ne	Neon atom	¹S	K_h
278	Ne	Neon atom
279	Ne^-	Neon atom anion	²S	K_h
280	Ne⁺	Neon atom cation	²P	K_h
281	Ar	Argon atom	¹S	K_h
282	Ar^-	Argon atom anion	²S	K_h
283	Ar⁺	Argon atom cation	²P	K_h
284	Kr	Krypton atom	¹S	K_h
285	Kr⁺	Krypton cation	²P	K_h
286	HeLi⁺	Helium Lithium cation
287	NeH	neon hydrogen	²Σ	C_∞v
288	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
289	ArH⁺	Argon hydride cation	¹Σ	C_∞v
290	KrH⁺	Protonated Krypton	¹Σ	C_∞v
291	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
292	Li₂	Lithium diatomic	¹Σ_g	D_∞v
293	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
294	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
295	NaLi	lithium sodium	¹Σ	C_∞v
296	NaLi^-	lithium sodium anion	²Σ	C_∞v
297	NaLi⁺	lithium sodium cation	²Σ	C_∞v
298	LiK	Lithium Potassium	¹Σ	C_∞v
299	Na₂	Sodium diatomic	¹Σ_g	D_∞h
300	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
301	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
302	NaK	Sodium Potassium	¹Σ	C_∞v
303	NaK⁺	Sodium Potassium diatomic cation		1
304	K₂	Potassium diatomic	¹Σ_g	D_∞h
305	Cu₂	Copper 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	³Σ_g	D_∞h
367	Si₂	Silicon diatomic	¹Σ_g	D_∞h
368	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
369	Si₂⁺	silcon diatomic cation	²Π	D_∞h
370	GeC	Germanium monocarbide	¹Σ	C_∞v
371	GeC	Germanium monocarbide
372	SiGe	Silicon Germanium
373	Ge₂	Germanium diatomic	³Σ_g	D_∞h
374	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
375	C₂H	Ethynyl radical	²Σ	C_∞v
376	C₂H^-	Ethynyl anion	¹Σ	C_∞v
377	C₂H⁺	Ethynyl cation	³Π	C_∞v
378	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
379	ZnCH₂	Zinc methylene	³B₁	C_2v
380	ZnCH₂	Zinc methylene	¹A₁	C_2v
381	ZnCH₂	Zinc methylene	¹A^'	C_s
382	C₂H₂	Acetylene	¹Σ_g	D_∞h
383	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
384	C₂H₂⁺	acetylene cation
385	CCH₂	vinylidene	¹A₁	C_2v
386	CCH₂	vinylidene	³B₂	C_2v
387	H₂CC^-	vinylidene anion
388	HCCH^-	acetylene anion
389	HCCH^-	acetylene anion
390	Si₂H₂	disilyne
391	Si₂H₂	disilyne
392	Si₂H₂	disilyne
393	Si₂H₂	disilyne
394	CH₃Li	methyl lithium	¹A₁	C_3v
395	CuCH₃	monomethyl copper	¹A₁	C_3v
396	ZnCH₃	Zinc monomethyl	²A₁	C_3v
397	CH₂BH	methyleneborane	¹A₁	C_2v
398	C₂H₃	vinyl	²A^'	C_s
399	C₂H₃^-	vinyl anion	¹A^'	C_s
400	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
401	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
402	C₂H₄	Ethylene	¹A_g	D_2h
403	C₂H₄^-	Ethylene anion	²B_2g	D_2h
404	C₂H₄^-	Ethylene anion	²A_g	C_2h
405	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
406	C₂H₄⁺	Ethylene cation	²B₃	D₂
407	CH₃CH	methylmethylene	³A^"	C_s
408	CH₂SiH₂	silaethylene	¹A₁	C_2v
409	Si₂H₄	Disilene
410	Si₂H₄	Disilene
411	Si₂H₄	Disilene
412	CH₃BH₂	methylborane	¹A^'	C_s
413	C₂H₅	Ethyl radical	²A^'	C_s
414	C₂H₅^-	Ethyl anion	¹A^'	C_s
415	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
416	C₂H₆	Ethane	¹A_1g	D_3d
417	C₂H₆	Ethane	¹A₁^'	D_3h
418	C₂H₆⁺	ethane cation	²B_g	C_2h
419	C₂H₆⁺	ethane cation	²A_g	C_i
420	Si₂H₆	disilane	¹E_u	D_3d
421	GeH₃CH₃	methyl germane	¹A₁	C_3v
422	C₂H₇⁺	Ethane, protonated	¹A	C₂
423	LiN	Lithium Nitride	³Σ	C_∞v
424	LiN	Lithium Nitride	¹Σ	C_∞v
425	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
426	LiP	Lithium monophosphide
427	LiP	Lithium monophosphide
428	BeN	Beryllium mononitride	⁴Σ	C_∞v
429	BeN	Beryllium mononitride	²Π	C_∞v
430	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
431	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
432	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
433	MgN	Magnesium Nitride
434	MgN	Magnesium Nitride
435	BN^-	boron nitride anion	²Σ	C_∞v
436	AlN^-	aluminum mononitride anion	²Σ	C_∞v
437	AlN⁺	aluminum mononitride cation	²Π	C_∞v
438	BP	Boron monophosphide	³Π	C_∞v
439	BP	Boron monophosphide	¹Σ	C_∞v
440	AlP	Aluminum monophosphide	³Σ	C_∞v
441	AlP	Aluminum monophosphide	³Π	C_∞v
442	AlP	Aluminum monophosphide	¹Σ	C_∞v
443	GaN	Gallium mononitride	³Π	C_∞v
444	GaN	Gallium mononitride	¹Σ	C_∞v
445	GaP	Gallium monophosphide	³Σ	C_∞v
446	GaP	Gallium monophosphide	¹Σ	C_∞v
447	GaAs	Gallium arsenide	³Π
448	GaAs	Gallium arsenide	¹Σ
449	BN	boron nitride	³Π	C_∞v
450	BN	boron nitride	¹Σ	C_∞v
451	BN⁺	boron nitride cation	²Π	C_∞v
452	AlN	Aluminum nitride	³Π_i	C_∞v
453	AlN	Aluminum nitride	¹Σ	C_∞v
454	CN	Cyano radical	²Σ	C_∞v
455	CN^-	cyanide anion	¹Σ	C_∞v
456	CN⁺	Cyano cation	¹Σ	C_∞v
457	CP^-	carbon monophosphide anion	¹Σ	C_∞v
458	CP⁺	carbon monophosphide cation	³Σ	C_∞v
459	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
460	SiN^-	silicon mononitride anion	¹Σ	C_∞v
461	SiN⁺	silicon mononitride cation	³Π	C_∞v
462	SiP	Silicon monophosphide	²Π	C_∞v
463	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
464	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
465	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
466	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
467	N₂	Nitrogen diatomic
468	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
469	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
470	PN	Phosphorus mononitride	¹Σ	C_∞v
471	PN^-	phosphorus nitride anion	²Π	C_∞v
472	PN⁺	phosphorus nitride cation	²Π	C_∞v
473	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
474	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
475	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
476	AsN	Arsenic mononitride	¹Σ	C_∞v
477	AsP	Arsenic monophosphide	¹Σ	C_∞v
478	As₂	Arsenic diatomic	¹Σ_g	D_∞h
479	HNB	hydrogen nitrogen boron	²Σ	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 cation

⁵Σ

C_∞v

233

HSe

Selenium monohydride

²Π

C_∞v

234

HSe^-

selenium monohydride anion

¹Σ

C_∞v

235

HSe⁺

selenium monohydride cation

³Σ

C_∞v

236

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

237

D₂O

Deuterium oxide

¹A₁

C_2v

238

H₂O

Water

¹A₁

C_2v

239

H₂O^-

water anion

²A₁

C_2v

240

H₂O^-

water anion

²A^'

C_s

241

H₂O⁺

water cation

²B₁

C_2v

242

HDO

Water-d1

¹A₁

C_2v

243

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

244

H₂S

Hydrogen sulfide

¹A₁

C_2v

245

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

246

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

247

H₂Se

Hydrogen selenide

¹A₁

C_2v

248

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

249

H₃O⁺

hydronium cation

¹A₁

C_3v

250

H₃S⁺

Sulfonium cation

¹A₁

C_3v

251

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

252

Fluorine atom

²P

K_h

253

F^-

Fluorine atom anion

¹S

K_h

254

F⁺

Fluorine atom cation

³S

K_h

255

F⁺

Fluorine atom cation

¹D

K_h

256

Chlorine atom

²P

K_h

257

Cl^-

Chlorine atom anion

¹S

K_h

258

Cl⁺

Chlorine atom cation

³P

K_h

259

Cl⁺

Chlorine atom cation

¹D

K_h

260

Bromine atom

²P

K_h

261

Br^-

Bromine atom anion

¹S

K_h

262

Br⁺

Bromine atom cation

³P

K_h

263

Hydrofluoric acid-d

¹Σ

C_∞v

264

Hydrogen fluoride

¹Σ

C_∞v

265

HF^-

hydrogen fluoride anion

²Σ

C_∞v

266

HF⁺

hydrogen fluoride cation

²Π

C_∞v

267

DCl

Hydrochloric acid-d

¹Σ

C_∞v

268

HCl

Hydrogen chloride

¹Σ

C_∞v

269

HCl^-

hydrogen chloride anion

²Σ

C_∞v

270

HCl⁺

hydrogen chloride cation

²Π

C_∞v

271

HBr

hydrogen bromide

¹Σ

C_∞v

272

HBr^-

hydrogen bromide anion

²Σ

C_∞v

273

HBr⁺

hydrogen bromide cation

²Π

C_∞v

274

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

275

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

276

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

277

Neon atom

¹S

K_h

278

Neon atom

279

Ne^-

Neon atom anion

²S

K_h

280

Ne⁺

Neon atom cation

²P

K_h

281

Argon atom

¹S

K_h

282

Ar^-

Argon atom anion

²S

K_h

283

Ar⁺

Argon atom cation

²P

K_h

284

Krypton atom

¹S

K_h

285

Kr⁺

Krypton cation

²P

K_h

286

HeLi⁺

Helium Lithium cation

287

NeH

neon hydrogen

²Σ

C_∞v

288

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

289

ArH⁺

Argon hydride cation

¹Σ

C_∞v

290

KrH⁺

Protonated Krypton

¹Σ

C_∞v

291

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

292

Li₂

Lithium diatomic

¹Σ_g

D_∞v

293

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

294

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

295

NaLi

lithium sodium

¹Σ

C_∞v

296

NaLi^-

lithium sodium anion

²Σ

C_∞v

297

NaLi⁺

lithium sodium cation

²Σ

C_∞v

298

LiK

Lithium Potassium

¹Σ

C_∞v

299

Na₂

Sodium diatomic

¹Σ_g

D_∞h

300

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

301

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

302

NaK

Sodium Potassium

¹Σ

C_∞v

303

NaK⁺

Sodium Potassium diatomic cation

304

K₂

Potassium diatomic

¹Σ_g

D_∞h

305

Cu₂

Copper 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

³Σ_g

D_∞h

367

Si₂

Silicon diatomic

¹Σ_g

D_∞h

368

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

369

Si₂⁺

silcon diatomic cation

²Π

D_∞h

370

GeC

Germanium monocarbide

¹Σ

C_∞v

371

GeC

Germanium monocarbide

372

SiGe

Silicon Germanium

373

Ge₂

Germanium diatomic

³Σ_g

D_∞h

374

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

375

C₂H

Ethynyl radical

²Σ

C_∞v

376

C₂H^-

Ethynyl anion

¹Σ

C_∞v

377

C₂H⁺

Ethynyl cation

³Π

C_∞v

378

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

379

ZnCH₂

Zinc methylene

³B₁

C_2v

380

ZnCH₂

Zinc methylene

¹A₁

C_2v

381

ZnCH₂

Zinc methylene

¹A^'

C_s

382

C₂H₂

Acetylene

¹Σ_g

D_∞h

383

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

384

C₂H₂⁺

acetylene cation

385

CCH₂

vinylidene

¹A₁

C_2v

386

CCH₂

vinylidene

³B₂

C_2v

387

H₂CC^-

vinylidene anion

388

HCCH^-

acetylene anion

389

HCCH^-

acetylene anion

390

Si₂H₂

disilyne

391

Si₂H₂

disilyne

392

Si₂H₂

disilyne

393

Si₂H₂

disilyne

394

CH₃Li

methyl lithium

¹A₁

C_3v

395

CuCH₃

monomethyl copper

¹A₁

C_3v

396

ZnCH₃

Zinc monomethyl

²A₁

C_3v

397

CH₂BH

methyleneborane

¹A₁

C_2v

398

C₂H₃

vinyl

²A^'

C_s

399

C₂H₃^-

vinyl anion

¹A^'

C_s

400

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

401

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

402

C₂H₄

Ethylene

¹A_g

D_2h

403

C₂H₄^-

Ethylene anion

²B_2g

D_2h

404

C₂H₄^-

Ethylene anion

²A_g

C_2h

405

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

406

C₂H₄⁺

Ethylene cation

²B₃

D₂

407

CH₃CH

methylmethylene

³A^"

C_s

408

CH₂SiH₂

silaethylene

¹A₁

C_2v

409

Si₂H₄

Disilene

410

Si₂H₄

Disilene

411

Si₂H₄

Disilene

412

CH₃BH₂

methylborane

¹A^'

C_s

413

C₂H₅

Ethyl radical

²A^'

C_s

414

C₂H₅^-

Ethyl anion

¹A^'

C_s

415

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

416

C₂H₆

Ethane

¹A_1g

D_3d

417

C₂H₆

Ethane

¹A₁^'

D_3h

418

C₂H₆⁺

ethane cation

²B_g

C_2h

419

C₂H₆⁺

ethane cation

²A_g

C_i

420

Si₂H₆

disilane

¹E_u

D_3d

421

GeH₃CH₃

methyl germane

¹A₁

C_3v

422

C₂H₇⁺

Ethane, protonated

¹A

C₂

423

LiN

Lithium Nitride

³Σ

C_∞v

424

LiN

Lithium Nitride

¹Σ

C_∞v

425

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

426

LiP

Lithium monophosphide

427

LiP

Lithium monophosphide

428

BeN

Beryllium mononitride

⁴Σ

C_∞v

429

BeN

Beryllium mononitride

²Π

C_∞v

430

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

431

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

432

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

433

MgN

Magnesium Nitride

434

MgN

Magnesium Nitride

435

BN^-

boron nitride anion

²Σ

C_∞v

436

AlN^-

aluminum mononitride anion

²Σ

C_∞v

437

AlN⁺

aluminum mononitride cation

²Π

C_∞v

438

Boron monophosphide

³Π

C_∞v

439

Boron monophosphide

¹Σ

C_∞v

440

AlP

Aluminum monophosphide

³Σ

C_∞v

441

AlP

Aluminum monophosphide

³Π

C_∞v

442

AlP

Aluminum monophosphide

¹Σ

C_∞v

443

GaN

Gallium mononitride

³Π

C_∞v

444

GaN

Gallium mononitride

¹Σ

C_∞v

445

GaP

Gallium monophosphide

³Σ

C_∞v

446

GaP

Gallium monophosphide

¹Σ

C_∞v

447

GaAs

Gallium arsenide

³Π

448

GaAs

Gallium arsenide

¹Σ

449

boron nitride

³Π

C_∞v

450

boron nitride

¹Σ

C_∞v

451

BN⁺

boron nitride cation

²Π

C_∞v

452

AlN

Aluminum nitride

³Π_i

C_∞v

453

AlN

Aluminum nitride

¹Σ

C_∞v

454

Cyano radical

²Σ

C_∞v

455

CN^-

cyanide anion

¹Σ

C_∞v

456

CN⁺

Cyano cation

¹Σ

C_∞v

457

CP^-

carbon monophosphide anion

¹Σ

C_∞v

458

CP⁺

carbon monophosphide cation

³Σ

C_∞v

459

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

460

SiN^-

silicon mononitride anion

¹Σ

C_∞v

461

SiN⁺

silicon mononitride cation

³Π

C_∞v

462

SiP

Silicon monophosphide

²Π

C_∞v

463

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

464

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

465

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

466

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

467

N₂

Nitrogen diatomic

468

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

469

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

470

Phosphorus mononitride

¹Σ

C_∞v

471

PN^-

phosphorus nitride anion

²Π

C_∞v

472

PN⁺

phosphorus nitride cation

²Π

C_∞v

473

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

474

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

475

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

476

AsN

Arsenic mononitride

¹Σ

C_∞v

477

AsP

Arsenic monophosphide

¹Σ

C_∞v

478

As₂

Arsenic diatomic

¹Σ_g

D_∞h

479

HNB

hydrogen nitrogen boron

²Σ

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

LiSe

Lithium monoselenide

536

BeO

beryllium oxide

¹Σ

C_∞v

537

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

538

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

539

MgO^-

magnesium oxide anion

²Σ

C_∞v

540

MgO⁺

magnesium oxide cation

²Π

C_∞v

541

CaO

Calcium monoxide

¹Σ

C_∞v

542

MgS^-

magnesium sulfide anion

²Σ

C_∞v

543

MgS⁺

magnesium sulfide cation

²Π

C_∞v

544

CaS

Calcium sulfide

¹Σ

C_∞v

545

ZnO

zinc monoxide

¹Σ

C_∞v

546

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

547

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

548

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

549

boron monoxide

²Σ

C_∞v

550

BO^-

boron monoxide anion

¹Σ

C_∞v

551

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

552

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

553

BS^-

boron monosulfide anion

¹Σ

C_∞v

554

BS⁺

boron monosulfide cation

¹Σ

C_∞v

555

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

556

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

557

ScO

Scandium monoxide

²Σ

C_∞v

558

GaO

Gallium monoxide

²Σ

C_∞v

559

GaS

Gallium monosulfide

560

BO⁺

boron monoxide cation

¹Σ

C_∞v

561

Carbon monoxide

¹Σ

C_∞v

562

Carbon monoxide

³Π

C_∞v

563

CO^-

carbon monoxide anion

²Π

C_∞v

564

CO⁺

carbon monoxide cation

²Σ

C_∞v

565

carbon monosulfide

¹Σ

C_∞v

566

CS^-

carbon monosulfide anion

²Π

C_∞v

567

CS⁺

carbon monosulfide cation

²Σ

C_∞v

568

SiO

Silicon monoxide

¹Σ

C_∞v

569

SiO^-

silicon monoxide anion

²Π

C_∞v

570

SiO⁺

silicon monoxide cation

²Σ

C_∞v

571

SiS

silicon monosulfide

¹Σ

C_∞v

572

SiS^-

silicon monosulfide anion

²Π

C_∞v

573

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

574

TiO

Titanium monoxide

³Δ

C_∞v

575

CSe

Carbon monoselenide

¹Σ

C_∞v

576

CSe^-

Carbon monoselenide anion

²Π

C_∞v

577

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

578

GeO

Germanium monoxide

¹Σ

C_∞v

579

GeS

Germanium monosulfide

¹Σ

C_∞v

580

SiSe

Silicon Monoselenide

581

SiSe⁺

Silicon Monoselenide cation

582

GeSe

Germanium monoselenide

583

Nitric oxide

²Π

C_∞v

584

NO^-

nitric oxide anion

³Σ

C_∞v

585

NO^-

nitric oxide anion

¹Δ

C_∞v

586

NO⁺

nitric oxide cation

¹Σ

C_∞v

587

Mononitrogen monosulfide

²Π

C_∞v

588

NS^-

nitrogen sulfide anion

³Σ

C_∞v

589

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

590

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

591

Phosphorus monoxide

²Π

C_∞v

592

PO^-

phosphorus monoxide anion

³Σ

C_∞v

593

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

594

phosphorus sulfide

²Σ

C_∞v

595

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

596

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

597

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

598

Vanadium monoxide

⁴Σ^-

599

AsO

Arsenic monoxide

²Π

C_∞v

600

NSe

Nitrogen monoselenide

²Π

C_∞v

601

AsS

Arsenic monosulfide

²Π

C_∞v

602

PSe

Phosphorus monoselenide

²Π

C_∞v

603

AsSe

Arsenic monoselenide

²Π

C_∞v

604

O₂

Oxygen diatomic

³Σ_g

D_∞h

605

O₂

Oxygen diatomic

¹Δ_g

D_∞h

606

O₂^-

oxygen diatomic anion

²Π

D_∞h

607

O₂^--

dioxygen dianion

608

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

609

Sulfur monoxide

³Σ

C_∞v

610

Sulfur monoxide

¹Σ

C_∞v

611

SO^-

sulfur monoxide anion

²Π

C_∞v

612

SO⁺

sulfur monoxide cation

²Π

C_∞v

613

S₂

Sulfur diatomic

³Σ_g

D_∞h

614

S₂

Sulfur diatomic

¹Σ

D_∞h

615

S₂^-

sulfur diatomic anion

²Π

D_∞h

616

S₂⁺

sulfur diatomic cation

²Π

D_∞h

617

SeO

Selenium monoxide

³Σ

C_∞v

618

SeO

Selenium monoxide

¹?

C_∞v

619

SeO^-

selenium monoxide anion

²Π

C_∞v

620

SeO⁺

selenium monoxide cation

²Π

C_∞v

621

SeS

Selenium monosulfide

³Σ

C_∞v

622

SeS^-

selenium monosulfide anion

²Π

C_∞v

623

SeS⁺

selenium monosulfide cation

²Π

C_∞v

624

Se₂

Selenium diatomic

³Σ_g

D_∞h

625

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

626

Se₂^-

selenium diatomic anion

²Π

D_∞h

627

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

628

LiOH

lithium hydroxide

¹Σ

C_∞v

629

KOH

Potassium hydroxide

¹Σ

C_∞v

630

BeOH

beryllium monohydroxide

²A^'

C_s

631

BeOH

beryllium monohydroxide

²Σ

C_∞v

632

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

633

HBO

Boron hydride oxide

¹Σ

C_∞v

634

HBS

hydrogen boron sulfide

¹Σ

C_∞v

635

COH

Hydroxymethylidyne

636

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

637

HCO

Formyl radical

²A^'

C_s

638

HCO^-

formyl anion

¹A^'

C_s

639

HCO⁺

Formyl cation

¹Σ

C_∞v

640

HCS

Thioformyl radical

²A^'

C_s

641

HCS^-

Thioformyl anion

¹A^'

C_s

642

HCS⁺

Thioformyl cation

¹Σ

C_∞v

643

HNO

Nitrosyl hydride

¹A^'

C_s

644

HNO^-

Nitrosyl hydride anion

²A^"

C_s

645

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

646

NOH

Hydroxyimidogen

³A^"

C_s

647

NOH⁺

O-protonated nitric oxide

²A^'

C_s

648

HNS

Sulfur imide

¹A^'

C_s

649

HNS^-

Sulfur imide anion

²A

C_s

650

HO₂

Hydroperoxy radical

²A^"

C_s

651

HO₂^-

Hydroperoxy anion

¹A^'

C_s

652

HO₂⁺

Hydroperoxy cation

³A^"

C_s

653

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

654

HSO⁺

Sulfur Monoxide, S-protonated

655

SOH

Sulfur Hydroxide

656

SOH⁺

Sulfur Monoxide, protonated

657

HS₂

Thiosulfeno radical

²A^"

C_s

658

H₂CO

Formaldehyde

¹A₁

C_2v

659

H₂CO^-

formaldehyde anion

²A^'

C_s

660

H₂CO^-

formaldehyde anion

661

H₂CO⁺

formaldehyde cation

²B₂

C_2v

662

HOCH

hydroxycarbene

¹A^'

CS trans

663

HOCH

hydroxycarbene

¹A^'

CS cis

664

H₂CS

Thioformaldehyde

¹A₁

C_2v

665

H₂CS^-

thioformaldehyde anion

666

H₂CS^-

thioformaldehyde anion

667

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

668

H₂CSe

Selenoformaldehyde

669

H₂NO

nitroxide

²B₁

C_2v

670

H₂NO

nitroxide

²A^'

C_s

671

H₂O₂

Hydrogen peroxide

¹A

C₂

672

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

673

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

674

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

675

H₂OO

water oxide

676

HOSH

hydrogen thioperoxide

677

H₂S₂

Disulfane

¹A

C₂

678

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

679

H₂Se₂

hydrogen diselenide

680

CH₂OH

Hydroxymethyl radical

²A

C₁

681

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

682

CH₃O^-

methoxy anion

¹A₁

C_3v

683

CH₃O⁺

Methoxy cation

³A₁

C_3v

684

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

685

NH₂OH

hydroxylamine

¹A^'

C_s

686

NH₂OH⁺

Hydroxylamine cation

687

NH₃O

Ammonia Oxide

¹A₁

C_3v

688

H₂POH

Phosphinous acid

¹A₁^'

CS trans

689

H₂POH

Phosphinous acid

¹A₁^'

CS cis

690

H₃PO

Phosphine oxide

¹A₁

C_3v

691

NH₂SH

Thiohydroxylamine

692

NH₂SH

Thiohydroxylamine

693

NH₃S

sulfidoazane

694

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

695

CH₃OH

Methyl alcohol

¹A^'

C_s

696

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

697

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

698

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

699

CH₃OH⁺

Methyl alcohol cation

²A

C₁

700

CH₃SH

Methanethiol

¹A^'

C_s

701

CH₃SH⁺

Methanethiol cation

²A^"

C_s

702

SiH₃OH

silanol

703

NH₂OH₂⁺

protonated hydroxylamine

704

NH₃OH⁺

N-protonated hydroxylamine

705

H₂OH₂O

water dimer

¹A^'

C_s

706

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

707

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

708

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

709

LiF

lithium fluoride

¹Σ

C_∞v

710

LiCl

lithium chloride

¹Σ

C_∞v

711

LiCl^-

lithium chloride anion

²Σ

C_∞v

712

LiCl⁺

lithium chloride cation

²Π

C_∞v

713

NaF

sodium fluoride

¹Σ

C_∞v

714

NaF^-

sodium fluoride anion

²Σ

C_∞v

715

NaF⁺

sodium fluoride cation

²Σ

C_∞v

716

Potassium Fluoride

¹Σ

C_∞v

717

NaCl

Sodium Chloride

¹Σ

C_∞v

718

NaCl^-

sodium chloride anion

²Σ

C_∞v

719

NaCl⁺

sodium chloride cation

²Π

C_∞v

720

KCl

Potassium Chloride

¹Σ

C_∞v

721

CuF

Copper monofluoride

¹Σ

C_∞v

722

LiBr

Lithium Bromide

¹Σ

C_∞v

723

LiBr^-

lithium bromide anion

²Σ

C_∞v

724

LiBr⁺

lithium bromide cation

²Π

C_∞v

725

CuCl

Copper monochloride

¹Σ

C_∞v

726

NaBr

Sodium Bromide

¹Σ

C_∞v

727

NaBr^-

sodium bromide anion

²Σ

C_∞v

728

NaBr⁺

sodium bromide cation

²Π

C_∞v

729

KBr

Potassium Bromide

¹Σ

C_∞v

730

LiF^-

lithium fluoride anion

²Σ

C_∞v

731

LiF⁺

lithium fluoride cation

²Π

C_∞v

732

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

733

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

734

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

735

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

736

CaF

Calcium monofluoride

²Σ

C_∞v

737

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

738

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

739

CaCl

calcium monochloride

²Σ

C_∞v

740

TiCl

Titanium Monochloride

⁴Σ

C_∞v

741

ZnF

Zinc monofluoride

²Σ

C_∞v

742

ZnCl

Zinc monochloride

²Σ

C_∞v

743

CaBr

Calcium monobromide

744

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

745

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

746

Boron monofluoride

¹Σ

C_∞v

747

BF^-

Boron monofluoride anion

²Π

C_∞v

748

BF⁺

Boron monofluoride cation

²Σ

C_∞v

749

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

750

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

751

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

752

BCl^-

boron monochloride anion

²Π

C_∞v

753

BCl⁺

boron monochloride cation

²Σ

C_∞v

754

AlCl

Aluminum monochloride

¹Σ

C_∞v

755

AlCl^-

aluminum monochloride anion

²Π

C_∞v

756

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

757

ScF

Scandium monofluoride

¹Σ

C_∞v

758

BBr

Boron monobromide

¹Σ

C_∞v

759

GaF

Gallium monofluoride

¹Σ

C_∞v

760

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

761

AlBr

Aluminum monobromide

762

GaCl

Gallium monochloride

¹Σ_G

C_∞v

763

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

764

GaBr

Gallium monobromide

765

Fluoromethylidyne

²Π

C_∞v

766

CF^-

carbon monofluoride anion

³Σ

C_∞v

767

CF^-

carbon monofluoride anion

¹Σ

C_∞v

768

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

769

CCl^-

carbon monochloride anion

³Σ

C_∞v

770

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

771

SiF

silicon monofluoride

²Π

C_∞v

772

SiF^-

silicon monofluoride anion

³Σ

C_∞v

773

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

774

SiCl

Clorosilylidyne

²Π

C_∞v

775

SiCl^-

silicon monochloride anion

³Σ

C_∞v

776

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

777

CBr

Carbon monobromide

²Π

C_∞v

778

GeF

Germanium monofluoride

²Π

C_∞v

779

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

780

GeCl

Germanium monochloride

²Π

C_∞v

781

GeCl⁺

Germanium monochloride cation

782

SiBr

Silicon monobromide

²Π

C_∞v

783

SiBr⁺

Silicon monobromide cation

784

nitrogen fluoride

¹Σ

C_∞v

785

NF^-

nitrogen monofluorine anion

²Π

C_∞v

786

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

787

NCl

nitrogen monochloride

³Σ

C_∞v

788

NCl

nitrogen monochloride

¹Σ

C_∞v

789

NCl^-

nitrogen monochloride anion

²Π

C_∞v

790

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

791

phosphorus monofluoride

¹Δ

C_∞v

792

PF^-

phosphorus monofluoride anion

²Π

C_∞v

793

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

794

PCl

phosphorus chloride

¹Σ

C_∞v

795

PCl^-

phosphorus monochloride anion

²Π

C_∞v

796

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

797

AsF

Arsenic monofluoride

³Σ

C_∞v

798

AsF

Arsenic monofluoride

¹Δ

C_∞v

799

NBr

nitrogen monobromide

³Σ^-

C_∞v

800

AsCl

Arsenic monochloride

³Σ

C_∞v

801

PBr

Phosphorus monobromide

802

Oxygen monofluoride

²Π

C_∞v

803

FO^-

flourine oxide anion

¹Σ

C_∞v

804

FO⁺

fluorine monoxide cation

³Σ

C_∞v

805

ClO

Monochlorine monoxide

²Π

C_∞v

806

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

807

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

808

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

809

Monosulfur monofluoride

²Π

C_∞v

810

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

811

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

812

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

813

SCl

sulfur monochloride

²Π

C_∞v

814

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

815

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

816

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

817

BrO

Bromine monoxide

²Π

C_∞v

818

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

819

BrO⁺

Bromine monoxide cation

820

SeF

Selenium monofluoride

²Π

C_∞v

821

SBr

Sulfur monobromide radical

822

SBr⁺

Sulfur monobromide cation

823

SeCl

Selenium monochloride

²Π

C_∞v

824

SeBr

Selenium monobromide

825

BrCl

Bromine monochloride

¹Σ

C_∞v

826

F₂

Fluorine diatomic

¹Σ_g

D_∞h

827

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

828

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

829

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

830

ClF^-

clorine monofluoride anion

²Σ

C_∞v

831

ClF⁺

clorine monofluoride cation

²Π

C_∞v

832

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

833

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

834

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

835

BrF

Bromine monofluoride

¹Σ

C_∞v

836

BrF^-

bromine fluoride anion

²Σ

C_∞v

837

BrF⁺

bromine fluoride cation

²Π

C_∞v

838

BrCl^-

bromine chloride anion

²Σ

C_∞v

839

BrCl⁺

bromine chloride cation

²Π

C_∞v

840

Br₂

Bromine diatomic

¹Σ_g

D_∞h

841

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

842

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

843

HCF

Fluoromethylene

¹A^'

C_s

844

HCF

Fluoromethylene

³A^"

C_s

845

HCCl

Chloromethylene

¹A^'

C_s

846

HCCl

Chloromethylene

³A^"

C_s

847

HSiF

fluorosilylene

848

HSiCl

Chlorosilylene

849

HSiBr

monobromosilylene

850

CHBr

bromomethylene

¹A^'

C_s

851

CHBr

bromomethylene

³A^"

C_s

852

HOF

Hypofluorous acid

¹A^'

C_s

853

HOCl

hypochlorous acid

¹A^'

C_s

854

HOCl⁺

hypochlorous acid cation

855

HOBr

Hypobromous acid

¹A^'

C_s

856

HOBr⁺

Hypobromous acid cation

²A^"

C_s

857

F₂H⁺

Fluorine, protonated

¹A^'

C_s

858

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

859

ClFH⁺

Chlorine fluoride, F-protonated

860

FClH⁺

Chlorine fluoride, Cl-protonated

861

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

862

CH₂Br

bromomethyl radical

²A^'

C_s

863

CH₂Br

bromomethyl radical

864

CH₂F

fluoromethyl radical

²A

C_s

865

CH₂F⁺

fluoromethyl cation

866

CH₂Cl⁺

chloromethyl cation

867

CH₂Cl

chloromethyl radical

²A^'

C_s

868

CH₂Cl

chloromethyl radical

²B₁

C_2v

869

NH₂F

monofluoroamine

¹A^'

C_s

870

NH₂Cl

chloramine

¹A^'

C_s

871

CH₃F⁺

methyl fluoride cation

872

CD₃F

methylfluoride-d3

¹A₁

C_3v

873

CH₃F

Methyl fluoride

¹A₁

C_3v

874

CD₃Cl

methyl chloride d3

¹A₁

C_3v

875

CH₃Cl

Methyl chloride

¹A₁

C_3v

876

CH₃Cl⁺

Methyl chloride cation

877

SiH₃F

monofluorosilane

¹A₁

C_3v

878

SiH₃Cl

chlorosilane

¹A₁

C₁

879

CH₃Br

methyl bromide

¹A₁

C_3v

880

GeH₃F

monofluorogermane

881

GeH₃Cl

monochlorogermane

882

SiH₃Br

bromosilane

¹A₁

C_3v

883

NH₃Cl⁺

protonated monochloroammonia

884

CH₃ClH⁺

methyl chloride, protonated

885

NH₄Cl

Ammonium chloride

886

LiNe⁺

Lithium Neon cation

887

Ne₂

Neon diatomic

¹Σ_g

D_∞h

888

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

889

Ar₂

Argon diatomic

¹S_g

D_∞h

890

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

891

Li₃

Lithium trimer

²B₂

C_2v

892

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

893

C₃

carbon trimer

¹Σ_g

D_∞h

894

C₃

carbon trimer

¹A₁

C_2v

895

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

896

SiC₂

Silicon dicarbide

897

C₃H₃

cyclopropenyl radical

²A^'

C_s

898

C₃H₃^-

Propargyl anion

¹A^'

C_s

899

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

900

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

901

C₃H₄

cyclopropene

¹A₁

C_2v

902

CH₂CCH₂

allene

¹A₁

D_2d

903

CH₃CCH

propyne

¹A^'

C_3v

904

C₃H₅

Allyl radical

²A₂

C_2v

905

C₃H₅

Allyl radical

²A^"

C_s

906

C₃H₅⁺

Allyl cation

¹A₁

C_2v

907

CH₃CHCH

1-propenyl radical

²A^'

C_s

908

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

909

C₃H₆

Cyclopropane

¹A₁^'

D_3h

910

CH₂CHCH₃

Propene

¹A^'

C_s

911

C₃H₇

n-Propyl radical

²A^"

C₁

912

C₃H₇⁺

cyclopropane, protonated

913

CH₃CHCH₃

Isopropyl radical

²A

C₂

914

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

915

C₃H₈

Propane

¹A₁

C_2v

916

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

917

Si₃H₈

trisilane

918

LiCN

lithium cyanide

¹Σ

C*V LiCN

919

LiCN

lithium cyanide

¹A^'

C_s

920

LiCN

lithium cyanide

¹Σ

C*V LiNC

921

NaCN

Sodium Cyanide

¹Σ

C_∞v

922

NaCN

Sodium Cyanide

¹A

C_s

923

NaCN

Sodium Cyanide

¹Σ

C_∞v

924

KCN

Potassium cyanide

¹Σ

C_∞v

925

KCN

Potassium cyanide

¹Σ

C_∞v

926

KCN

Potassium cyanide

¹A^'

C_s

927

ZnCN

Zinc monocyanide

²Σ

C_∞v

928

ZnNC

Zinc isocyanide

²Σ

C_∞v

929

AlCN

Aluminum monocyanide

930

AlNC

Aluminum isocyanide

931

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

932

CNN

Diazocarbene

933

NCN

Cyanoimidogen

³Σ_g

D_∞h

934

NCN

Cyanoimidogen

¹Σ_g

D_∞h

935

N₃

azide radical

²Π_g

D_∞h

936

N₃^-

azide anion

¹Σ_G

D_∞h

937

N₃⁺

azide cation

³Σ_g

D_∞h

938

N₃⁺

azide cation

³Σ

C_∞v

939

HCCN

cyanomethylene

³A^"

C_s

940

HCCN

cyanomethylene

³Σ

C_∞v

941

HCCN

cyanomethylene

942

HN₃

hydrogen azide

¹A^'

C_s

943

HN₃⁺

Hydrazoic acid cation

944

HNCNH

diiminomethane

¹A

C₂

945

CH₂N₂

diazirine

¹A₁

C_2v

946

CH₂NN

diazomethane

¹A₁

C_2v

947

NH₂CN

cyanamide

¹A^'

C_s

948

NH₂CN

cyanamide

¹A₁

C_2v

949

HNNNH⁺

1,2-Triazadienium

950

NH₂NN⁺

hydrazoic acid, protonated

951

CH₃CN

Acetonitrile

¹A₁

C_3v

952

CH₃CN^-

acetonitrile anion

²E

C_3v

953

CH₃CN^-

acetonitrile anion

²A^'

C_s

954

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

955

CH₃NC

methyl isocyanide

¹A₁

C_3v

956

CHNCH₂

2H-Azirine

957

CHNHCH

1H-Azirine

958

H₂CCNH

Ethenimine

959

H₂CNCH

methyleneaminomethylene

960

HCCNH₂

Ethynamine

961

HCNCH₂⁺

2H-Azirine cation

962

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

963

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

964

NH₂CNH⁺

cyanamide, cn protonated

965

NH₃CN⁺

cyanamide, amine protonated

966

CH₂CHNH

vinylazine

²A^"

CS cis

967

CH₂CHNH

vinylazine

²A^"

CS trans

968

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

969

NHCHNH₂

aminomethanimine

¹A

C₁

970

CH₂CHNH₂

aminoethene

¹A

C₁

971

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

972

CH₃CHNH

ethanimine

¹A^'

CS NH up

973

CH₃CHNH

ethanimine

¹A^'

CS NH down

974

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

975

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

976

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

977

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

978

CH₃CH₂NH₂

Ethylamine

979

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

980

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

981

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

982

Li₂O

dilithium oxide

¹Σ_g

D_∞h

983

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

984

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

985

Li₂S

dilithium sulfide

¹A₁

C_2v

986

Na₂O

disodium monoxide

¹Σ_g

Linear

987

Na₂O

disodium monoxide

¹A₁

C_2v

988

Na₂S

Sodium sulfide

989

Na₂S

Sodium sulfide

990

LiO₂

Lithium dioxide

991

NaO₂

Sodium superoxide

992

CCO

Dicarbon monoxide

³Σ

C_∞v

993

CCO

Dicarbon monoxide

¹Π

C_∞v

994

CNO^-

fulminate

¹Σ

C_∞v

995

NCO

isocyanato radical

²Π

C_∞v

996

NCO^-

cyanate

¹Σ

C_∞v

997

SCN

thiocyanato radical

²Π

C_∞v

998

SCN^-

thiocyanide anion

¹Σ

C_∞v

999

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1000

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1001

N₂O

Nitrous oxide

¹Σ

C_∞v

1002

N₂O^-

Nitrous oxide anion

²A^'

C_s

1003

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1004

NNS

Nitrogen sulfide

¹Σ

C_∞v

1005

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1006

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1007

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1008

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1009

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1010

OCS

Carbonyl sulfide

¹Σ

C_∞v

1011

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1012

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1013

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1014

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1015

TiO₂

Titanium dioxide

¹A₁

C_2v

1016

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1017

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1018

OCSe

Carbonyl selenide

¹Σ

C_∞v

1019

SCSe

Carbon sulfide selenide

1020

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1021

CSe₂

Carbon diselenide

¹A₁

D_∞h

1022

NO₂

Nitrogen dioxide

²A₁

C_2v

1023

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1024

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1025

NSO

sulfinyl amidogen

1026

PO₂

Phosphorus dioxide

²A₁

C_2v

1027

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1028

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1029

SNO

Nitrogen oxide sulfide

1030

AsO₂

Aresenic dioxide

²A₁

C_2v

1031

O₃

Ozone

¹A₁

C_s

1032

O₃^-

Ozone anion

²B₁

C_2v

1033

O₃⁺

Ozone cation

²A₁

C_2v

1034

SO₂

Sulfur dioxide

¹A₁

C_2v

1035

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1036

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1037

SSO

Disulfur monoxide

¹A^'

C_s

1038

S₃

Sulfur trimer

¹A₁

C_2v

1039

S₃

Sulfur trimer

1040

S₃^-

Sulfur trimer anion

²B₁

C_2v

1041

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1042

SeO₂

Selenium dioxide

¹A₁

C_2v

1043

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1044

HCCO

ketenyl radical

²Π

C_∞v

1045

HCCO

ketenyl radical

²A^"

C_s

1046

HCNO

fulminic acid

¹Σ

C_∞v

1047

HCNO

fulminic acid

¹A^'

C_s

1048

HNCO

Isocyanic acid

¹A^'

C_s

1049

HOCN

cyanic acid

¹A^'

C_s

1050

HNCS

Isothiocyanic acid

1051

HSCN

thiocyanic acid

¹A^'

C_s

1052

HCO₂^-

formate anion

¹A₁

C_2v

1053

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1054

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1055

HCOO

formate neutral radical

²A^'

C_s

1056

HOCO

Hydrocarboxyl radical

¹A^'

cis

1057

HOCO

Hydrocarboxyl radical

¹A^'

trans

1058

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1059

HNO₂

Nitrous acid

¹A^'

C_s

1060

HNO₂⁺

nitrous acid cation

²A^'

C_s

1061

O₃H⁺

protonated ozone

¹A^'

C_s

1062

O₃H⁺

protonated ozone

1063

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1064

C₂H₂O

Oxirene

¹A₁

C_2v

1065

CH₂CO

Ketene

¹A₁

C_2v

1066

CH₂CO⁺

Ketene cation

²B₁

C_2v

1067

HCCOH

ethynol

¹A^'

C_s

1068

CH₂CS

Thioketene

1069

Be(OH)₂

Beryllium hydroxide

1070

Be(OH)₂

Beryllium hydroxide

1071

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1072

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1073

NH₂NO

Nitrosamide

¹A

C₁

1074

CH₂O₂

Dioxirane

¹A₁

C_2v

1075

H₂COO

Dioxymethyl radical

²A^'

C_s

1076

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1077

HCOOH

Formic acid

¹A^'

C_s

1078

HCOOH

Formic acid

1079

H₂O₃

Hydrogen trioxide

¹A

C₂

1080

HSSSH

trisulfane

¹A

C₂

1081

HSSSH

trisulfane

¹A^'

C_s

1082

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1083

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1084

BH₃CO

Borane carbonyl

¹A₁

C_3v

1085

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1086

CH₂CHO

Vinyloxy radical

²A^"

C_s

1087

CH₂COH⁺

ketene, protonated

1088

CH₃CO

Acetyl radical

²A^'

C_s

1089

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1090

CH₂NOH

formaldoxime

¹A^'

C_s

1091

CH₃NO

nitrosomethane

¹A^'

C_s

1092

CHONH₂

formamide

¹A^'

Planar

1093

CHONH₂

formamide

¹A

Non-Planar

1094

CNOH₃

1,2-oxaziridine

¹A

C₁

1095

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1096

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1097

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1098

CHSNH₂

thioformamide

1099

NHCHSH

Methanimidothioic acid

1100

CH₂OOH

CH2OOH radical

²A

C₁

1101

CH₃OO

methylperoxy radical

²A^"

C_s

1102

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1103

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1104

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1105

C₂H₄O⁺

ethylene oxide cation

1106

CH₂CHOH

ethenol

¹A^'

C_s

1107

CH₃CHO

Acetaldehyde

¹A^'

C_s

1108

CH₃CHO⁺

acetaldehyde cation

1109

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1110

C₂H₄S

Thiirane

¹A₁

C_2v

1111

CH₂CHSH

Ethenethiol

1112

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1113

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1114

NH₂CHOH⁺

Formamide, O-protonated

1115

CH₂(OH)₂

methanediol

¹A

C₂

1116

CH₃SSH

Hydrogen methyl disulfide

1117

HSCH₂SH

Methanedithiol

1118

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1119

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1120

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1121

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1122

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1123

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1124

CH₃OCH₂

methoxymethyl radical

²A

C₁

1125

NH₂CH₂OH

aminomethanol

1126

CH₃CH₂OH

Ethanol

¹A^'

C_s

1127

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1128

CH₃CH₂SH

ethanethiol

¹A

C₁

1129

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1130

CH₃SCH₃⁺

dimethyl sulfide cation

1131

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1132

CuF₂

Copper difluoride

²Π_g

D_∞h

1133

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1134

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1135

FCN

Cyanogen fluoride

¹Σ

C_∞v

1136

BrCN

Cyanogen bromide

¹Σ

C_∞v

1137

FBO

Boron monofluoride monoxide

1138

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1139

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1140

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1141

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1142

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1143

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1144

BeBr₂

Beryllium bromide

1145

CaBr₂

Calcium dibromide

1146

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1147

FCO

Carbonyl fluoride

²A^'

C_s

1148

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1149

ClCO

carbonyl monochloride

²A^'

C_s

1150

BF₂

Boron difluoride radical

²A₁

C_2v

1151

FNO

Nitrosyl fluoride

¹A^'

C_s

1152

ClNO

Nitrosyl chloride

¹A^'

C_s

1153

FNS

Thionitrosyl fluoride

¹A^'

C_s

1154

FSN

Thiazyl fluoride

¹A^'

C_s

1155

OPCl

Phosphorus oxychloride

1156

BrNO

Nitrosyl bromide

¹A^'

C_s

1157

CF₂

Difluoromethylene

¹A₁

D_∞h

1158

CF₂

Difluoromethylene

³B₁

C_2v

1159

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1160

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1161

CFCl

chlorofluoromethylene

¹A^'

C_s

1162

SiF₂

Silicon difluoride

¹A₁

C_2v

1163

SiF₂

Silicon difluoride

³B₁

C_2v

1164

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1165

CCl₂

dichloromethylene

¹A₁

C_2v

1166

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1167

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1168

GeF₂

Germanium difluoride

¹A₁

C_2v

1169

GeCl₂

Germanium dichloride

¹A₁

C_2v

1170

CBr₂

dibromomethylene

¹A₁

C_2v

1171

CBr₂

dibromomethylene

³B₁

C_2v

1172

FOO⁺

Fluorine dioxide cation

1173

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1174

OClO

Chlorine dioxide

²B₁

D_∞h

1175

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1176

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1177

ClSO

Sulfur chloride oxide

²A^"

C_s

1178

BrOO

Bromine dioxide

1179

OBrO

Bromine dioxide radical

²B₁

C_2v

1180

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1181

PF₂

Phosphorus difluoride

1182

PF₂⁺

Phosphorus difluoride cation

1183

FClO

chlorosyl fluoride

¹A^'

C_s

1184

ClOF

Chlorine hypofluorite

¹A^'

C_s

1185

SF₂

sulfur difluoride

¹A₁

C_2v

1186

SF₂^-

sulfur difluoride anion

²A^'

C_s

1187

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1188

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1189

SCl₂

Sulfur dichloride

¹A₁

C_2v

1190

SeF₂

Selenium difluoride

1191

BrOCl

Bromine hypochlorite

¹A^'

C_s

1192

SeCl₂

Selenium Dichloride

1193

SBr₂

Sulfur dibromide

1194

SeBr₂

Selenium dibromide

1195

BrOBr

Bromine oxide

¹A₁

C_2v

1196

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1197

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1198

Br₃^-

tribromide anion

1199

SFCl

Sulfur chloride fluoride

1200

HCCF

Fluoroacetylene

¹Σ

C_∞v

1201

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1202

HCCCl

Chloroacetylene

¹Σ

C_∞v

1203

HCCBr

bromoacetylene

¹Σ

C_∞v

1204

HFCO

formyl fluoride

¹A^'

C_s

1205

HFCO⁺

formyl fluoride cation

²A^'

C_s

1206

COHCl

Formyl chloride

¹A^'

C_s

1207

COHBr

Formyl bromide

¹A^'

C_s

1208

CHCl₂

dichloromethyl radical

²B₁

C_2v

1209

CHCl₂

dichloromethyl radical

²A^'

C_s

1210

CHF₂

difluoromethyl radical

²A

C_s

1211

CHF₂⁺

difluoromethyl cation

1212

CHFCl

Chlorofluoromethyl radical

1213

CHFCl⁺

Chlorofluoromethyl cation

1214

CHCl₂⁺

dichloromethyl cation

1215

CHBr₂

dibromomethyl radical

1216

HOClO

Chlorous acid

¹A

C₁

1217

NHF₂

difluoramine

1218

NHCl₂

dichloroamine

1219

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1220

CH₂FCl

fluorochloromethane

¹A^'

C_s

1221

SiH₂F₂

difluorosilane

1222

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1223

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1224

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1225

CH₂Br₂

dibromomethane

¹A₁

C_2v

1226

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1227

CH₃MgBr

Methyl Magnesium Bromide

1228

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1229

C₂H₃Br

vinyl bromide

¹A^'

C_s

1230

CH₂FOH

fluoromethanol

1231

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1232

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1233

CHClCH₃

1-chloroethyl radical

²A

C₁

1234

C₂H₅F

fluoroethane

¹A^'

C_s

1235

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1236

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1237

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1238

C₄

Carbon tetramer

³Σ_g

D_∞h

1239

C₄

Carbon tetramer

1240

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1241

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1242

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1243

C₄H₄

cyclobutadiene

¹A_g

D_2h

1244

C₄H₄

Tetrahedrane

1245

C₄H₆

1-Methylcyclopropene

¹A

C₁

1246

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1247

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1248

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1249

C₄H₈

methylcyclopropane

¹A^'

C_s

1250

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1251

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1252

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1253

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1254

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1255

Li₃N

trilithium nitride

¹A^'

D_3h

1256

Li₃N

trilithium nitride

¹A₁

C_3v

1257

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1258

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1259

As₄

Arsenic tetramer

¹A₁

T_d

1260

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1261

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1262

H₂CNCN

cyanamide, methylene

1263

HNCCNH

Ethenediimine

1264

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1265

CH₃N₃

methyl azide

¹A^'

C_s

1266

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1267

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1268

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1269

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1270

CH₅N₃

Guanidine

¹A

C₁

1271

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1272

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1273

H₂NCHCHNH₂

diaminoethylene

1274

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1275

CH₆N₃⁺

guanidinium

¹A₁

D₃

1276

CH₇N₃

triaminomethane

1277

C₄H₈

cyclobutane

¹A₁

D_2d

1278

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1279

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1280

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1281

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1282

N(SiH₃)₃

trisilylamine

1283

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1284

(CH₃)₃NH⁺

protonated trimethyl amine

1285

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1286

K₂O₂

dipotassium dioxide

1287

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1288

ONNO

NO dimer

¹A_g

trans C2H

1289

ONNO

NO dimer

¹A₁

cis C2V

1290

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1291

CO₃^--

carbonate

¹A₁^'

D_3h

1292

CS₃^--

Carbonotrithioate

1293

NO₃

Nitrogen trioxide

²B₂

one long, two short

1294

NO₃^-

nitrate anion

¹A₁^'

D_3h

1295

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1296

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1297

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1298

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1299

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1300

SO₃^--

Sulfate dianion

1301

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1302

SeO₃

selenium trioxide

¹A₁^'

D_3h

1303

S₄

Sulfur tetramer

1304

S₄

Sulfur tetramer

1305

S₄

Sulfur tetramer

1306

HCO₃^-

bicarbonate anion

1307

NH₂NO₂

nitramide

¹A^'

C_s

1308

C₃H₂O

Propadienal

1309

C₃H₂O

Propadienal

1310

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1311

H₂CO₃

Carbonic acid

¹A₁

C_2v

1312

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1313

H₂SO₃

Sulfurous acid

¹A^'

C_s

1314

CH₃NCO

methylisocyante

1315

HOCH₂CN

cyanomethanol

1316

CH₃COO^-

acetate anion

¹A^'

eclipsed

1317

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1318

NH₂COOH

Carbamic acid

¹A^'

C_s

1319

NH₂COOH

Carbamic acid

¹A

C₁

1320

H₃BO₃

Boric acid

¹A^'

C_3h

1321

H₃AlO₃

Aluminum hydroxide

1322

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1323

C₃H₄O

allenol

¹A^'

C_s

1324

CH₂CHCHO

Acrolein

¹A^'

C_s

1325

CH₂CHCHO

Acrolein

1326

NH₂CONH₂

Urea

¹A

C₂

1327

NH₂CONH₂

Urea

¹A^'

C_s

1328

NH₂CONH₂

Urea

¹A₁

C_2v

1329

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1330

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1331

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1332

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1333

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1334

CH₂C(OH)NH₂

1-amino vinyl alchohol

1335

CH₃C(OH)=NH

Ethaninidic acid

1336

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1337

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1338

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1339

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1340

CH₃CSNH₂

Ethanethioamide

1341

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1342

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1343

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1344

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1345

C₃H₅OH

Cyclopropanol

¹A

C₁

1346

C₃H₆O

2-Propen-1-ol

¹A

C₁

1347

C₃H₆O

Acetone enol

¹A^'

C_s

1348

C₃H₆O

Oxetane

¹A₁

C_2v

1349

C₃H₆O

Oxetane

¹A^'

C_s

1350

CH₃CH₂CHO

Propanal

¹A^'

C_s

1351

CH₃COCH₃^-

acetone anion

²A^'

C_s

1352

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1353

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1354

CH₃OOCH₃

dimethylperoxide

¹A

C₂

1355

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1356

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1357

C₃H₇OH

1-Propanol

¹A^'

C_s

1358

C₃H₇OH

1-Propanol

1359

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1360

Li₂F₂

Lithium fluoride dimer

1361

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1362

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1363

FNO₂

Nitryl fluoride

¹A₁

C_2v

1364

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1365

ClONO

chlorine nitrite

¹A^'

CS cis

1366

BrONO

Bromine nitrite

¹A^'

CS trans

1367

CF₂O

Carbonic difluoride

¹A₁

C_2v

1368

CF₂O⁺

Carbonic difluoride cation

1369

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1370

Cl₂CS

Thiophosgene

¹A₁

C_2v

1371

COBr₂

Carbonic dibromide

¹A₁

C_2v

1372

BF₃

Borane, trifluoro-

¹A^'

D_3h

1373

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1374

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1375

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1376

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1377

BF₃⁺

boron trifluoride cation

1378

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1379

BClF₂

Chlorodifluoroborane

1380

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1381

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1382

BCl₃⁺

Boron Trichloride cation

1383

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1384

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1385

BBr₃

Boron tribromide

¹A₁^'

D_3h

1386

ClO₃^-

chlorate anion

¹A₁

C_3v

1387

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1388

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1389

CF₂Cl

difluorochloromethyl radical

1390

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1391

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1392

CFCl₂

dichlorofluoromethyl radical

1393

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1394

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1395

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1396

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1397

CBr₃

tribromomethyl radical

1398

FOOF

Perfluoroperoxide

¹A

C₂

1399

ClO₂F

Chloryl fluoride

¹A^'

C_s

1400

F₂SO

Thionyl Fluoride

¹A^'

C_s

1401

ClOOCl

Dichlorine dioxide

¹A

C₂

1402

FSSF

Difluorodisulfane

¹A

C₂

1403

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1404

SOCl₂

thionyl chloride

¹A^'

C_s

1405

SSCl₂

Thiothionyl chloride

1406

SeOCl₂

selenium oxychloride

¹A^'

C_s

1407

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1408

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1409

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1410

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1411

NCl₃

nitrogen trichloride

¹A₁

C_3v

1412

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1413

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1414

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1415

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1416

ClSSCl

Disulfur dichloride

¹A

C₂

1417

SF₃

Sulfur trifluoride

²A^'

C_s

1418

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1419

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1420

BrF₃

Bromine trifluoride

¹A₁

C_2v

1421

HClO₃

Chloric Acid

¹A^'

C_s

1422

HClO₃

Chloric Acid

¹A

C₁

1423

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1424

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1425

SiHF₃

trifluorosilane

1426

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1427

CDCl₃

trichloromethane-d

¹A₁

C_3v

1428

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1429

CHFClBr

fluorochlorobromomethane

¹A

C₁

1430

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1431

CHBr₂F

dibromofluoromethane

1432

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1433

CHBr₃

bromoform

¹A₁

C_3v

1434

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1435

AsF₃H⁺

Arsenic trifluoride, protonated

1436

C₂H₂F₂

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

¹A_g

C_2h

1437

C₂H₂F₂

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

¹A₁

C_2v

1438

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1439

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1440

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1441

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1442

CHBrCHBr

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

1443

CHBrCHBr

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

1444

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1445

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1446

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1447

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1448

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1449

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1450

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1451

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1452

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1453

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1454

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1455

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1456

CH₂CHCH₂F

Allyl Fluoride

1457

CH₂CHCH₂F

Allyl Fluoride

1458

CH₃CHCHF

trans-1-Fluoro-1-propene

1459

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1460

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1461

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1462

CH₂FCH₂OH

2-fluoroethanol

1463

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1464

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1465

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1466

CH₂FCH₂CH₃

1-Fluoropropane

1467

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1468

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1469

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1470

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1471

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1472

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1473

B₅H₉

pentaborane9

1474

C₅H₄

pentatetraene

1475

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1476

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1477

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1478

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1479

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1480

C₅H₆

Propellane

¹A₁

D_3h

1481

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1482

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1483

C₅H₈

1,4-Pentadiene

¹A

C₂

1484

C₅H₈

1-pentyne

¹A^'

C_s

1485

C₅H₈

Bicyclo[1.1.1]pentane

1486

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1487

C₅H₈

Cyclopentene

¹A^'

C_s

1488

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1489

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1490

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1491

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1492

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1493

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1494

C₃H₂N₂

Malononitrile

¹A₁

C_s

1495

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1496

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1497

C₄H₄N

pyrrolide radical

²A₂

C_2v

1498

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1499

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1500

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1501

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1502

C₄H₅N

Pyrrole

¹A₁

C_2v

1503

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1504

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1505

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1506

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1507

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1508

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1509

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1510

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1511

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1512

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1513

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1514

B₂O₃

diboron trioxide

1515

B₂O₃

diboron trioxide

1516

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1517

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1518

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1519

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1520

PO₄^---

phosphate

¹A₁

T_d

1521

SO₄^--

sulfate

¹A₁

T_d

1522

HOONO₂

peroxy nitric acid

¹A

C₁

1523

HSO₄^-

bisulfate anion

¹A^'

C_s

1524

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1525

CHOCOOH

oxo acetic acid

¹A^'

C_s

1526

CHOOCHO

diformyl ether

1527

H₂SeO₄

Selenic acid

¹A

C₂

1528

C₃H₃NO

Isoxazole

¹A^'

C_s

1529

C₃H₃NO

Oxazole

¹A^'

C_s

1530

C₃H₃NS

Thiazole

1531

H₃PO₄

Phosphoric Acid

¹A

C₃

1532

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1533

C₄H₄Se

selenophene

1534

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1535

C₃H₄O₂

propanedial

¹A

C₁

1536

C₃H₄O₂

propenalol

¹A^'

C_s

1537

HOCHCCHOH

allenediol

¹A

C₂

1538

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1539

C₂H₄O₃

trioxolane124

¹A

C₂

1540

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1541

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1542

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1543

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1544

C₄H₆O

cis-2-butenal

¹A

C_s

1545

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1546

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1547

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1548

CH₂CHSCHCH₂

Divinyl sulfide

1549

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1550

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1551

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1552

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1553

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1554

C₃H₇NO

dimethylformamide

¹A^'

C_s

1555

C₃H₇NO

dimethylformamide

¹A

C₁

1556

C₄H₈O

Cyclobutanol

¹A^'

C₁

1557

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1558

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1559

C₄H₁₀O

1-Butanol

¹A^'

C_s

1560

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1561

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1562

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1563

C₄H₉SH

1-Butanethiol

1564

ClONO₂

Chlorine nitrate

¹A^'

C_s

1565

BrONO₂

Bromine nitrate

¹A^'

C_s

1566

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1567

ClO₄^-

perchlorate anion

¹A₁

T_d

1568

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1569

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1570

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1571

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1572

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1573

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1574

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1575

CCl₄

Carbon tetrachloride

¹A₁

T_d

1576

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1577

CBrCl₂F

bromodichlorofluoromethane

1578

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1579

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1580

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1581

CBr₂ClF

dibromochlorofluoromethane

1582

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1583

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1584

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1585

CBr₄

Carbon tetrabromide

¹A₁

T_d

1586

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1587

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1588

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1589

SeF₄

Selenium tetrafluoride

1590

SCl₄

Sulfur tetrachloride

1591

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1592

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1593

HClO₄

perchloric acid

¹A

C_s

1594

CF₃OH

trifluoromethanol

¹A^'

C_s

1595

CH₂ClCCCl

1,3-dichloropropyne

1596

CHCl₂CCH

3,3-dichloropropyne

1597

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1598

CHCl₂CHO

dichloroacetaldehyde

1599

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1600

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1601

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1602

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1603

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1604

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1605

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1606

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1607

CH₂FCH₂CH₂F

1,3-difluoropropane

1608

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1609

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1610

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1611

C₂H₂N₂O

Furazan

1612

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1613

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1614

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1615

C₆H₄

Benzyne

¹A₁

C_2v

1616

C₆H₅^-

phenyl anion

¹A₁

C_2v

1617

C₆H₆

Prismane

1618

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1619

C₆H₆

Benzvalene

¹A₁

C_2v

1620

C₆H₆

Dewar Benzene

1621

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1622

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1623

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1624

C₆H₈

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

¹A^'

C_2h

1625

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1626

C₆H₈

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

¹A_g

D_2h

1627

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1628

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1629

C₆H₁₂

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

¹A^'

C_s

1630

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1631

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1632

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1633

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1634

C₆H₁₂

Cyclohexane

¹A

twist boat

1635

N₃P₃

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

1636

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1637

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1638

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1639

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1640

B₃N₃H₆

borazine

¹A₁^'

D_3h

1641

C₆H₆

Fulvene

¹A₁

C_2v

1642

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1643

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1644

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1645

C₂O₄^--

oxalate anion

¹A₁

D_2d

1646

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1647

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1648

C₃H₂O₃

vinylene carbonate

1649

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1650

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1651

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1652

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1653

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1654

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1655

C₅H₆O

2H-Pyran

1656

C₅H₆O

2-methylfuran

¹A^'

C_s

1657

C₅H₆O

3-Methylfuran

¹A^'

C_s

1658

C₅H₆O

Pentadienal

1659

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1660

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1661

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1662

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1663

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1664

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1665

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1666

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1667

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1668

C₃H₇ONO

Propyl nitrite

¹A

C₁

1669

C₅H₈O

Cyclopentanone

¹A

C₂

1670

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1671

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1672

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1673

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1674

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1675

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1676

C₄F₂

difluorobutadiyne

1677

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1678

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1679

C₂ClF₃

Ethene, chlorotrifluoro-

1680

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1681

CFClCClF

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

¹A_G

C_2h

1682

CFClCFCl

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

¹A₁

C_2v

1683

C₂Br₄

tetrabromoethene

1684

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1685

SiF₅^-

silicon pentafluoride anion

1686

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1687

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1688

SF₅

Sulfur pentafluoride

²A₁

C_4v

1689

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1690

BrF₅

bromine pentafluoride

¹A₁

C_4v

1691

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1692

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1693

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1694

CHFClCHClF

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

¹A_G

C_i

1695

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1696

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1697

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1698

CHFClCHFCl

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

¹A

C₂

1699

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1700

CHCl₂CHCl₂

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

1701

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1702

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1703

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1704

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1705

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1706

C₄H₈O₂

Butanoic acid

¹A

C₁

1707

C₆H₅CH₂

benzyl radical

²B₁

C_s

1708

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1709

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1710

C₇H₈

Norbornadiene

¹A₁

C_2v

1711

C₇H₁₄

cycloheptane

¹A

C₂

1712

CH(CN)₃

tricyanomethane

1713

HN=C=C(CN)₂

Dicyanoketenimine

1714

C₆H₁₃N

cyclohexanamine

¹A

C₁

1715

C₆H₁₅N

triethylamine

¹A

C₃

1716

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1717

C₅H₄O₂

furfural

¹A^'

OCCO cis

1718

C₅H₄O₂

furfural

¹A^'

OCCO trans

1719

C₆H₅O

phenoxy radical

²B₁

C_2v

1720

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1721

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1722

C₅H₈O₂

Acetylacetone

¹A

C₂

1723

C₇H₁₀

Norbornene

1724

C₆H₁₀O

cyclohexanone

¹A^'

C_s

1725

C₆H₁₂O

Oxepane

1726

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1727

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1728

F₂CCCF₂

tetrafluoroallene

1729

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1730

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1731

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1732

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1733

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1734

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1735

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1736

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1737

C₆H₅F

Fluorobenzene

¹A₁

C_2v

1738

C₈H₆

Calicene

¹A₁

C_2v

1739

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1740

C₈H₆

Pentalene

¹A_g

C_2h

1741

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

1742

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1743

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

1744

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1745

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1746

S₄N₄

Tetrasulfur tetranitride

1747

S₈

Octasulfur

¹A₁

D_4d

1748

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

1749

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1750

C₆H₅OCH₃

Anisole

¹A^'

C_s

1751

C₅H₉NO₂

Proline

¹A

C₁

1752

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

1753

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1754

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1755

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1756

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1757

CF₂ClCF₂Cl

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

¹A_g

C_2h

1758

CF₂ClCFCl₂

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

¹A

C₁

1759

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1760

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

1761

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1762

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1763

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1764

C₆H₄Cl₂

1,4-dichlorobenzene

1765

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1766

C₉H₈

Indene

¹A^'

C_s

1767

C₉H₈

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

¹A₁

D_2d

1768

C₉H₂₀

Nonane

¹A₁

C_2v

1769

C₅H₄N₄

purine

¹A

C_s

1770

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1771

C₆H₅COOH

benzoic acid

¹A^'

C_s

1772

CH₃COC₆H₅

acetophenone

¹A

C₁

1773

C₃Cl₃N₃

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

¹A₁^'

D_3h

1774

C₃F₆

hexafluoropropene

1775

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1776

C₈H₁₈O

1-Octanol

1777

C₁₀H₈

Azulene

¹A₁

C_2v

1778

C₁₀H₈

naphthalene

¹A_g

D_2h

1779

C₁₀H₁₀

bullvalene

1780

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1781

C₁₀H₂₂

Decane

¹A_G

C_2h

1782

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1783

C₄F₆

perfluorobutadiene

¹A

C₂

1784

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1785

C₃F₈

perfluoropropane

¹A₁

C_2v

1786

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1787

C₁₂H₈

biphenylene

¹A_g

D_2h

1788

C₁₂H₁₀

Heptalene

¹A

C₂

1789

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1790

S₂F₁₀

disulphur decafluoride

1791

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1792

C₁₆H₁₀

Pyrene

¹A_g

D_2h

1793

C₁₉H₁₆

Triphenylmethane

¹A

C₃

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	Al₂	Aluminum diatomic	al2
32	CH₃SiH₃	methyl silane	ch3sih3
33	CP	Carbon monophosphide	cp
34	SiN	Silicon nitride	sin
35	TiN	Titanium mononitride	tin
36	SbN	Antimony nitride	sbn
37	HNC	hydrogen isocyanide	hnc
38	HCP	Phosphaethyne	hcp
39	HPO	Hydrogen phosphorus oxide	hpo
40	P₂H₄	Diphosphine	p2h4
41	CH₃PH₂	Methyl phosphine	ch3ph2
42	CuO	Copper Monoxide	cuo
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	CH₃SeH	Methane selenol	ch3seh
57	H₂ONH₃	Water Ammonia Dimer	h2onh3
58	LiI	Lithium Iodide	lii
59	NaI	Sodium Iodide	nai
60	KI	Potassium Iodide	ki
61	BeF	Beryllium monofluoride	bef
62	BeCl	beryllium monochloride	becl
63	MgF	Magnesium monofluoride	mgf
64	MgCl	magnesium monochloride	mgcl
65	ZnF^-	Zinc monofluoride anion	znf-
66	ZnF⁺	Zinc monofluoride cation	znf+
67	BCl	boron monochloride	bcl
68	AlI	Aluminum monoiodide	ali
69	CCl	carbon monochloride	ccl
70	NF	nitrogen fluoride	nf
71	PF	phosphorus monofluoride	pf
72	PCl	phosphorus chloride	pcl
73	SbF	Antimony monofluoride	sbf
74	SbCl	Antimony monochloride	sbcl
75	IO	Iodine monoxide	io
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	CH₃OOH	Methyl peroxide	ch3ooh
103	H₂OH₂CO	water formaldehyde dimer	h2oh2co
104	CH₃OCH₃	Dimethyl ether	meome
105	CH₃OHH₂O	methanol water dimer	ch3ohh2o
106	H₂OCH₃OH	water methanol dimer	h2och3oh
107	ClCN	chlorocyanogen	clcn
108	ICN	Cyanogen iodide	icn
109	INO	Nitrosyl iodide	ino
110	SiCl₂	Dichlorosilylene	sicl2
111	FOO	Dioxygen monofluoride radical	foo
112	ClOO	chloroperoxy radical	cloo
113	ClS₂	Sulfur chloride	cls2
114	NF₂	Difluoroamino radical	nf2
115	F₂O	Difluorine monoxide	f2o
116	Cl₂O	Dichlorine monoxide	cl2o
117	I₃^-	triiodide	i3-
118	BHF₂	Difluoroborane	bhf2
119	BHCl₂	Borane, dichloro-	bhcl2
120	CH₂FI	fluoroiodomethane	ch2fi
121	CH₂ClI	chloroiodomethane	ch2cli
122	CH₂BrI	bromoiodomethane	ch2bri
123	CH₂I₂	Diiodomethane	ch2i2
124	CH₂CHF⁺	fluoroethene cation	ch2chf+
125	C₂H₃Cl	Ethene, chloro-	ch2chcl
126	C₂H₃I	Vinyl iodide	c2h3i
127	CH₃CH₂Cl	Ethyl chloride	c2h5cl
128	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
129	C₂H₅I	Ethyl iodide	c2h5i
130	XeF₂	Xenon difluoride	xef2
131	C₂H₃CCH	1-Buten-3-yne	c2h3cch
132	H₂CCCCH₂	Butatriene	h2cccch2
133	C₄H₆	Cyclobutene	c822355
134	C₄H₆	Methylenecyclopropane	c6142730
135	CH₂CCHCH₃	1,2-Butadiene	butad12
136	CH₃CCCH₃	2-Butyne	c503173
137	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
138	B(CH₃)₃	trimethylborane	bme3
139	Al(CH₃)₃	trimethyl aluminum	tma
140	C(CH₃)₃	Tert-butyl radical	tbutyl
141	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
142	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
143	CH₃CH(CH₃)CH₃	Isobutane	isobutane
144	SiH(CH₃)₃	trimethylsilane	trimsi
145	P₄	Phosphorus tetramer	p4
146	C₃H₃N	acrylonitrile	ch2chcn
147	C₃H₇N	Cyclopropylamine	cpram
148	C₃H₇N	Azetidine	azet
149	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
150	N(CH₃)₃	Trimethylamine	trimeam
151	Li₂O₂	dilithium dioxide	li2o2
152	B₂O₂	Diboron dioxide	b2o2
153	TeO₃	Tellurium trioxide	teo3
154	HNO₃	Nitric acid	hno3
155	HSO₃	Hydroxysulfonyl radical	hso3
156	C₂H₂CO	cyclopropenone	c2h2co
157	HCCCHO	2-propynal	hcccho
158	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
159	H₂CS₃	thiocarbonic acid	h2cs3
160	C₂H₃NO	Nitrosoethylene	c2h3no
161	CH₃ONO	Methyl nitrite	ch3ono
162	C₃H₄O	2-Propyn-1-ol	c107197
163	C₃H₄O	Cyclopropanone	cpone
164	C₃H₄O	Methylketene	c6004440
165	NH₂CONH₂⁺	Urea cation	urea+
166	NH₂CSNH₂	Thiourea	thiourea
167	CH₃COOH	Acetic acid	ch3cooh
168	CH₃OCHO	methyl formate	ch3ocho
169	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
170	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
171	HCOOHH₂O	Formic acid water dimer	hcoohh2o
172	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
173	CH₃CONH₂	Acetamide	acetamide
174	C₃H₆O	Propylene oxide	prox
175	CH₃COCH₃	Acetone	acetone
176	C₃H₆S	Thietane	thietane
177	C₃H₆S	Thiirane, methyl-	methiirane
178	C₂H₆O₂	1,2-Ethanediol	ethdiol
179	CH₃SOCH₃	Dimethyl sulfoxide	dmso
180	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
181	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
182	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
183	C₃H₇SH	1-Propanethiol	prsh
184	CH₃CHSHCH₃	2-Propanethiol	isoprsh
185	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
186	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
187	Na₂F₂	Sodium Fluoride Dimer	na2f2
188	Na₂Cl₂	Disodium dichloride	na2cl2
189	C₂Cl₂	dichloroacetylene	c2cl2
190	ClNO₂	Nitryl chloride	clno2
191	N₂F₂	(Z)-Difluorodiazene	n2f2_z
192	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
193	CCl₂O	Phosgene	cl2co
194	AlF₂Cl	Aluminum chloride difluoride	alclf2
195	AlFCl₂	Aluminum dichloride fluoride	alcl2f
196	AlCl₃	Aluminum trichloride	alcl3
197	AlBr₃	Aluminum Bromide	albr3
198	ClO₃	Chlorine trioxide	clo3
199	BrO₃^-	Bromate anion	bro3-
200	CF₃	Trifluoromethyl radical	cf3
201	CCl₃	Trichloromethyl radical	ccl3
202	PF₃	Phosphorus trifluoride	pf3
203	PCl₃	Phosphorus trichloride	pcl3
204	SbF₃	Antimony Trifluoride	sbf3
205	SbCl₃	Antimony Trichloride	sbcl3
206	AsBr₃	Arsenic tribromide	asbr3
207	NI₃	Nitrogen triiodide	ni3
208	PI₃	Phosphorus triiodide	pi3
209	IF₃	iodone trifluoride	if3
210	CHCl₃	Chloroform	chcl3
211	SiHCl₃	Trichlorosilane	sihcl3
212	CHF₂I	difluoroiodomethane	chf2i
213	CHFClI	fluorochloroiodomethane	chfcli
214	CHCl₂I	dichloroiodomethane	chcl2i
215	CHI₃	Iodoform	chi3
216	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
217	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
218	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
219	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
220	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
221	CH₃COF	Acetyl fluoride	ch3cof
222	CH₃COCl	Acetyl Chloride	ch3cocl
223	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
224	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
225	CH₂CFCH₃	2-fluoropropene	2fpro
226	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
227	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
228	C₅H₆	3-Penten-1-yne, (E)-	c2004695
229	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
230	C₅H₇	1,3-pentadienyl radical	pdyl
231	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
232	C₅H₈	1,2-Pentadiene	c591957
233	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
234	C₅H₈	1,3-Pentadiene, (E)-	c2004708
235	C₅H₈	2,3-Pentadiene	c591968
236	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
237	C₅H₁₀	1-Butene, 2-methyl-	c563462
238	C₅H₁₀	2-Butene, 2-methyl-	c513359
239	C₅H₁₀	2-Pentene, (E)-	c646048
240	C₅H₁₀	2-Pentene, (Z)-	c627203
241	C₅H₁₀	Cyclopentane	c287923
242	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
243	C₅H₁₂	Butane, 2-methyl-	buta2
244	C₅H₁₂	Pentane	pentane
245	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
246	C₃H₃N₂	imidazolyl radical	im
247	C₂H₃N₃	1H-1,2,4-Triazole	c288880
248	C₃H₄N₂	1H-Pyrazole	1hpyraz
249	C₄H₅N	(E)-2-Butenenitrile	c627269
250	C₄H₅N	(Z)-2-Butenenitrile	c1190767
251	C₄H₅N	2H-pyrrole	pyrrole2
252	C₄H₅N	3H-pyrrole	pyrrole3
253	C₄H₅N	Cyclopropanecarbonitrile	c5500210
254	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
255	C₃H₆N₂	3-Aminopropionitrile	c151188
256	C₅H₈	Spiropentane	c157404
257	C₄H₉N	Cyclobutylamine	cbam
258	C₄H₉N	Pyrrolidine	pyrrolidine
259	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
260	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
261	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
262	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
263	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
264	H₂SO₄	Sulfuric acid	h2so4
265	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
266	CH₃NO₃	Methyl nitrate	ch3no3
267	C₄H₄O	Furan	furan
268	C₄H₄O⁺	Furan cation	furan+
269	C₄H₄S	Thiophene	furans
270	C₃H₄O₂	β–Propiolactone	beta
271	C₃H₄O₂	2-Propenoic acid	propenoic2
272	CH₂CHCONH₂	Acrylamide	c79061
273	CH₅N₃S	Hydrazinecarbothioamide	c79196
274	H₂NCH₂COOH	Glycine	glycine
275	C₄H₆O	Furan, 2,3-dihydro-	furan23h
276	CHOCHCHCH₃	2-Butenal	butenal2
277	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
278	C₂H₆N₂O	Urea, methyl-	c598505
279	C₃H₆O₂	1,3-Dioxolane	dioxolane
280	C₃H₇NO	Propanamide	propanam
281	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
282	C₄H₈O	Furan, tetrahydro-	thf
283	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
284	CH₃COCH₂CH₃	2-Butanone	buta2one
285	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
286	CHOCH₂CH₂CH₃	Butanal	butanal
287	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
288	C₃H₈O₂	Methane, dimethoxy-	c109875
289	C₃H₈O₂	Propylene glycol	c57556
290	C₃H₈S₂	1,3-Propanedithiol	c109808
291	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
292	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
293	C₄H₁₀O	Ethoxy ethane	etoet
294	C₄H₁₀O	Propane, 2-methoxy-	c598538
295	C₄H₁₀O⁺	1-Butanol cation	butanol1+
296	C₂H₅SC₂H₅	Diethyl sulfide	etset
297	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
298	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
299	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
300	FNO₃	Fluorine nitrate	fno3
301	ClFO₃	Perchloryl fluoride	clfo3
302	SO₂Cl₂	Sulfuryl chloride	so2cl2
303	F₃NO	Nitrogen trifluoride oxide	f3no
304	F₃PO	Phosphoryl fluoride	pf3o
305	Cl₃PO	Phosphoryl chloride	pcl3o
306	CF₄	Carbon tetrafluoride	cf4
307	SiF₄	Silicon tetrafluoride	sif4
308	CFCl₃	Trichloromonofluoromethane	cfcl3
309	CCl₄⁺	Carbon tetrachloride cation	ccl4+
310	SiCl₄	Silane, tetrachloro-	sicl4
311	CF₃I	trifluoroiodomethane	cf3i
312	CCl₃I	trichloroiodomethane	ccl3i
313	CFClBrI	fluorochlorobromoiodomethane	cfclbri
314	CF₂I₂	difluorodiiodomethane	cf2i2
315	CCl₂I₂	dichlorodiiodomethane	ccl2i2
316	CBr₃I	tribromoiododmethane	cbr3i
317	GeBr₄	Germanium tetrabromide	gebr4
318	CI₄	tetraiodomethane	ci4
319	SiI₄	silicon tetraiodide	sii4
320	CHClCCl₂	Trichloroethylene	chclccl2
321	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
322	HSO₃F	Fluorosulfonic acid	hso3f
323	CHClCCHCl	1,3-dichloroallene	chclcchcl
324	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
325	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
326	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
327	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
328	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
329	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
330	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
331	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
332	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
333	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
334	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
335	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
336	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
337	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
338	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
339	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
340	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
341	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
342	C₄H₉F	1-fluorobutane	butaf1
343	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
344	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
345	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
346	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
347	XeF₄	Xenon tetrafluoride	xef4
348	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
349	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
350	C₆H₅	phenyl	phenyl
351	C₆H₆	2,4-Hexadiyne	hexadiyne
352	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
353	C₆H₆	Benzene	benzene
354	C₆H₆⁺	Benzene cation	c6h6+
355	C₆H₈	(E)-hexa-1,3,5-triene	c821078
356	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
357	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
358	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
359	C₆H₈	3-Methylenecyclopentene	c930267
360	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
361	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
362	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
363	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
364	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
365	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
366	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
367	C₆H₁₀	1-Hexyne	hexyne1
368	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
369	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
370	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
371	C₆H₁₀	2-Hexyne	c764352
372	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
373	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
374	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
375	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
376	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
377	C₆H₁₂	(E)-2-Hexene	e2hexene
378	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
379	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
380	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
381	C₆H₁₂	3-methylenepentane	c760214
382	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
383	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
384	C₆H₁₂	Cyclopentane, methyl-	c96377
385	C₆H₁₂	Ethylcyclobutane	c4806615
386	C₆H₁₂	hex-1-ene	hexene1
387	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
388	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
389	C₆H₁₄	Hexane	hexane
390	C₆H₁₄	Pentane, 2-methyl-	penta2
391	C₆H₁₄	Pentane, 3-methyl-	penta3
392	C₄N₂	2-Butynedinitrile	c4n2
393	C₃H₃N₃	1,3,5-Triazine	triazine135
394	CH₃N₅	5-Aminotetrazole	c4418615
395	C₄H₄N₂	1,3-Diazine	diazine13
396	C₄H₄N₂	Pyridazine	pyridazine
397	C₄H₄N₂	Succinonitrile	c110612
398	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
399	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
400	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
401	C₅H₅N	E-2,4-pentadienenitrile	bdcn
402	C₅H₅N	Pyridine	pyridine
403	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
404	C₅H₇N	(E)-2-Pentenenitrile	c26294984
405	C₅H₇N	(E)-3-Pentenenitrile	c16529661
406	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
407	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
408	C₅H₇N	Cyclobutanecarbonitrile	c4426113
409	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
410	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
411	C₅H₉N	Pentanenitrile	c110598
412	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
413	C₅H₁₁N	Cyclopentanamine	cypentam
414	C₅H₁₁N	Piperidine	piper
415	C₄H₁₂N₂	1,2-Butanediamine	c4426486
416	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
417	Li₂CO₃	Lithium Carbonate	li2co3
418	C₄H₄O₂	2(5H)-Furanone	furanone
419	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
420	C₂H₄N₂O₂	Oxalamide	oxalamide
421	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
422	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
423	C₂H₄O₄	Formic acid dimer	fadimer
424	C₄H₅NO	3-Methylisoxazole	isox3m
425	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
426	C₄H₅NS	4-Methylthiazole	c693958
427	C₅H₆S	Thiophene, 2-methyl-	c554143
428	C₅H₆S	Thiophene, 3-methyl-	c616444
429	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
430	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
431	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
432	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
433	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
434	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
435	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
436	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
437	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
438	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
439	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
440	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
441	C₄H₇NO	Methacrylamide	c79390
442	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
443	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
444	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
445	CH₃CH(NH₂)COOH	Alanine	alanine
446	CH₃NHCH₂COOH	Sarcosine	sarcosine
447	NH₂CH₂CH₂COOH	β–alanine	betaalanine
448	NH₂COOC₂H₅	Urethane	urethane
449	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
450	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
451	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
452	NH₂CONHC₂H₅	Urea, ethyl-	c625525
453	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
454	C₄H₈O₂	1,4-Dioxane	dioxan14
455	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
456	C₄H₈OS	s-Ethyl thioacetate	c625605
457	C₃H₈O₃	1,2,3-Propanetriol	glycerin
458	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
459	C₄H₉NO	Butanamide	c541355
460	C₄H₉NO	Propanamide, 2-methyl-	c563837
461	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
462	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
463	C₅H₁₀O	2-Pentanone	mpk
464	C₅H₁₀O	Cyclopentanol	c96413
465	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
466	C₅H₁₀O	Pentanal	pal
467	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
468	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
469	C₅H₁₀S	Cyclopentanethiol	c1679078
470	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
471	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
472	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
473	C₄H₁₀O₂	1,3-Butanediol	budiol13
474	C₄H₁₀O₂	1,4-Butanediol	budiol14
475	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
476	C₄H₁₀OS	Diethyl sulfoxide	c70291
477	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
478	C₄H₁₁NO	Diethylhydroxylamine	c3710847
479	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
480	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
481	C₅H₁₂O	1-Pentanol	pentanol1
482	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
483	C₅H₁₂O	2-Pentanol	peol2
484	C₅H₁₂O	3-Pentanol	pentan3ol
485	C₅H₁₂O	Butane, 1-methoxy-	meobu
486	C₅H₁₂O	Propane, 1-ethoxy-	proet
487	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
488	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
489	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
490	C₅H₁₂S	1-Pentanethiol	c110667
491	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
492	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
493	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
494	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
495	C₅H₁₂S	Ethyl propyl sulfide	c4110503
496	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
497	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
498	CF₃CN	Acetonitrile, trifluoro-	cf3cn
499	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
500	B₂F₄	Diboron tetrafluoride	b2f4

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

Al₂

Aluminum diatomic

al2

CH₃SiH₃

methyl silane

ch3sih3

Carbon monophosphide

SiN

Silicon nitride

sin

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

HNC

hydrogen isocyanide

hnc

HCP

Phosphaethyne

hcp

HPO

Hydrogen phosphorus oxide

hpo

P₂H₄

Diphosphine

p2h4

CH₃PH₂

Methyl phosphine

ch3ph2

CuO

Copper Monoxide

cuo

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

CH₃SeH

Methane selenol

ch3seh

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

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

CH₃OOH

Methyl peroxide

ch3ooh

103

H₂OH₂CO

water formaldehyde dimer

h2oh2co

104

CH₃OCH₃

Dimethyl ether

meome

105

CH₃OHH₂O

methanol water dimer

ch3ohh2o

106

H₂OCH₃OH

water methanol dimer

h2och3oh

107

ClCN

chlorocyanogen

clcn

108

ICN

Cyanogen iodide

icn

109

INO

Nitrosyl iodide

ino

110

SiCl₂

Dichlorosilylene

sicl2

111

FOO

Dioxygen monofluoride radical

foo

112

ClOO

chloroperoxy radical

cloo

113

ClS₂

Sulfur chloride

cls2

114

NF₂

Difluoroamino radical

nf2

115

F₂O

Difluorine monoxide

f2o

116

Cl₂O

Dichlorine monoxide

cl2o

117

I₃^-

triiodide

i3-

118

BHF₂

Difluoroborane

bhf2

119

BHCl₂

Borane, dichloro-

bhcl2

120

CH₂FI

fluoroiodomethane

ch2fi

121

CH₂ClI

chloroiodomethane

ch2cli

122

CH₂BrI

bromoiodomethane

ch2bri

123

CH₂I₂

Diiodomethane

ch2i2

124

CH₂CHF⁺

fluoroethene cation

ch2chf+

125

C₂H₃Cl

Ethene, chloro-

ch2chcl

126

C₂H₃I

Vinyl iodide

c2h3i

127

CH₃CH₂Cl

Ethyl chloride

c2h5cl

128

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

129

C₂H₅I

Ethyl iodide

c2h5i

130

XeF₂

Xenon difluoride

xef2

131

C₂H₃CCH

1-Buten-3-yne

c2h3cch

132

H₂CCCCH₂

Butatriene

h2cccch2

133

C₄H₆

Cyclobutene

c822355

134

C₄H₆

Methylenecyclopropane

c6142730

135

CH₂CCHCH₃

1,2-Butadiene

butad12

136

CH₃CCCH₃

2-Butyne

c503173

137

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

138

B(CH₃)₃

trimethylborane

bme3

139

Al(CH₃)₃

trimethyl aluminum

tma

140

C(CH₃)₃

Tert-butyl radical

tbutyl

141

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

142

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

143

CH₃CH(CH₃)CH₃

Isobutane

isobutane

144

SiH(CH₃)₃

trimethylsilane

trimsi

145

P₄

Phosphorus tetramer

146

C₃H₃N

acrylonitrile

ch2chcn

147

C₃H₇N

Cyclopropylamine

cpram

148

C₃H₇N

Azetidine

azet

149

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

150

N(CH₃)₃

Trimethylamine

trimeam

151

Li₂O₂

dilithium dioxide

li2o2

152

B₂O₂

Diboron dioxide

b2o2

153

TeO₃

Tellurium trioxide

teo3

154

HNO₃

Nitric acid

hno3

155

HSO₃

Hydroxysulfonyl radical

hso3

156

C₂H₂CO

cyclopropenone

c2h2co

157

HCCCHO

2-propynal

hcccho

158

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

159

H₂CS₃

thiocarbonic acid

h2cs3

160

C₂H₃NO

Nitrosoethylene

c2h3no

161

CH₃ONO

Methyl nitrite

ch3ono

162

C₃H₄O

2-Propyn-1-ol

c107197

163

C₃H₄O

Cyclopropanone

cpone

164

C₃H₄O

Methylketene

c6004440

165

NH₂CONH₂⁺

Urea cation

urea+

166

NH₂CSNH₂

Thiourea

thiourea

167

CH₃COOH

Acetic acid

ch3cooh

168

CH₃OCHO

methyl formate

ch3ocho

169

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

170

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

171

HCOOHH₂O

Formic acid water dimer

hcoohh2o

172

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

173

CH₃CONH₂

Acetamide

acetamide

174

C₃H₆O

Propylene oxide

prox

175

CH₃COCH₃

Acetone

acetone

176

C₃H₆S

Thietane

thietane

177

C₃H₆S

Thiirane, methyl-

methiirane

178

C₂H₆O₂

1,2-Ethanediol

ethdiol

179

CH₃SOCH₃

Dimethyl sulfoxide

dmso

180

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

181

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

182

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

183

C₃H₇SH

1-Propanethiol

prsh

184

CH₃CHSHCH₃

2-Propanethiol

isoprsh

185

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

186

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

187

Na₂F₂

Sodium Fluoride Dimer

na2f2

188

Na₂Cl₂

Disodium dichloride

na2cl2

189

C₂Cl₂

dichloroacetylene

c2cl2

190

ClNO₂

Nitryl chloride

clno2

191

N₂F₂

(Z)-Difluorodiazene

n2f2_z

192

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

193

CCl₂O

Phosgene

cl2co

194

AlF₂Cl

Aluminum chloride difluoride

alclf2

195

AlFCl₂

Aluminum dichloride fluoride

alcl2f

196

AlCl₃

Aluminum trichloride

alcl3

197

AlBr₃

Aluminum Bromide

albr3

198

ClO₃

Chlorine trioxide

clo3

199

BrO₃^-

Bromate anion

bro3-

200

CF₃

Trifluoromethyl radical

cf3

201

CCl₃

Trichloromethyl radical

ccl3

202

PF₃

Phosphorus trifluoride

pf3

203

PCl₃

Phosphorus trichloride

pcl3

204

SbF₃

Antimony Trifluoride

sbf3

205

SbCl₃

Antimony Trichloride

sbcl3

206

AsBr₃

Arsenic tribromide

asbr3

207

NI₃

Nitrogen triiodide

ni3

208

PI₃

Phosphorus triiodide

pi3

209

IF₃

iodone trifluoride

if3

210

CHCl₃

Chloroform

chcl3

211

SiHCl₃

Trichlorosilane

sihcl3

212

CHF₂I

difluoroiodomethane

chf2i

213

CHFClI

fluorochloroiodomethane

chfcli

214

CHCl₂I

dichloroiodomethane

chcl2i

215

CHI₃

Iodoform

chi3

216

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

217

CHClCHCl

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

chclchcle

218

CHClCHCl

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

chclchclz

219

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

220

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

221

CH₃COF

Acetyl fluoride

ch3cof

222

CH₃COCl

Acetyl Chloride

ch3cocl

223

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

224

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

225

CH₂CFCH₃

2-fluoropropene

2fpro

226

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

227

C₅H₆

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

c78808

228

C₅H₆

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

c2004695

229

C₅H₆

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

c1574409

230

C₅H₇

1,3-pentadienyl radical

pdyl

231

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

232

C₅H₈

1,2-Pentadiene

c591957

233

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

234

C₅H₈

1,3-Pentadiene, (E)-

c2004708

235

C₅H₈

2,3-Pentadiene

c591968

236

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

237

C₅H₁₀

1-Butene, 2-methyl-

c563462

238

C₅H₁₀

2-Butene, 2-methyl-

c513359

239

C₅H₁₀

2-Pentene, (E)-

c646048

240

C₅H₁₀

2-Pentene, (Z)-

c627203

241

C₅H₁₀

Cyclopentane

c287923

242

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

243

C₅H₁₂

Butane, 2-methyl-

buta2

244

C₅H₁₂

Pentane

pentane

245

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

246

C₃H₃N₂

imidazolyl radical

247

C₂H₃N₃

1H-1,2,4-Triazole

c288880

248

C₃H₄N₂

1H-Pyrazole

1hpyraz

249

C₄H₅N

(E)-2-Butenenitrile

c627269

250

C₄H₅N

(Z)-2-Butenenitrile

c1190767

251

C₄H₅N

2H-pyrrole

pyrrole2

252

C₄H₅N

3H-pyrrole

pyrrole3

253

C₄H₅N

Cyclopropanecarbonitrile

c5500210

254

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

255

C₃H₆N₂

3-Aminopropionitrile

c151188

256

C₅H₈

Spiropentane

c157404

257

C₄H₉N

Cyclobutylamine

cbam

258

C₄H₉N

Pyrrolidine

pyrrolidine

259

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

260

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

261

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

262

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

263

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

264

H₂SO₄

Sulfuric acid

h2so4

265

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

266

CH₃NO₃

Methyl nitrate

ch3no3

267

C₄H₄O

Furan

furan

268

C₄H₄O⁺

Furan cation

furan+

269

C₄H₄S

Thiophene

furans

270

C₃H₄O₂

β–Propiolactone

beta

271

C₃H₄O₂

2-Propenoic acid

propenoic2

272

CH₂CHCONH₂

Acrylamide

c79061

273

CH₅N₃S

Hydrazinecarbothioamide

c79196

274

H₂NCH₂COOH

Glycine

glycine

275

C₄H₆O

Furan, 2,3-dihydro-

furan23h

276

CHOCHCHCH₃

2-Butenal

butenal2

277

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

278

C₂H₆N₂O

Urea, methyl-

c598505

279

C₃H₆O₂

1,3-Dioxolane

dioxolane

280

C₃H₇NO

Propanamide

propanam

281

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

282

C₄H₈O

Furan, tetrahydro-

thf

283

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

284

CH₃COCH₂CH₃

2-Butanone

buta2one

285

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

286

CHOCH₂CH₂CH₃

Butanal

butanal

287

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

288

C₃H₈O₂

Methane, dimethoxy-

c109875

289

C₃H₈O₂

Propylene glycol

c57556

290

C₃H₈S₂

1,3-Propanedithiol

c109808

291

C₄H₁₀O

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

butanol2

292

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

293

C₄H₁₀O

Ethoxy ethane

etoet

294

C₄H₁₀O

Propane, 2-methoxy-

c598538

295

C₄H₁₀O⁺

1-Butanol cation

butanol1+

296

C₂H₅SC₂H₅

Diethyl sulfide

etset

297

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

298

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

299

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

300

FNO₃

Fluorine nitrate

fno3

301

ClFO₃

Perchloryl fluoride

clfo3

302

SO₂Cl₂

Sulfuryl chloride

so2cl2

303

F₃NO

Nitrogen trifluoride oxide

f3no

304

F₃PO

Phosphoryl fluoride

pf3o

305

Cl₃PO

Phosphoryl chloride

pcl3o

306

CF₄

Carbon tetrafluoride

cf4

307

SiF₄

Silicon tetrafluoride

sif4

308

CFCl₃

Trichloromonofluoromethane

cfcl3

309

CCl₄⁺

Carbon tetrachloride cation

ccl4+

310

SiCl₄

Silane, tetrachloro-

sicl4

311

CF₃I

trifluoroiodomethane

cf3i

312

CCl₃I

trichloroiodomethane

ccl3i

313

CFClBrI

fluorochlorobromoiodomethane

cfclbri

314

CF₂I₂

difluorodiiodomethane

cf2i2

315

CCl₂I₂

dichlorodiiodomethane

ccl2i2

316

CBr₃I

tribromoiododmethane

cbr3i

317

GeBr₄

Germanium tetrabromide

gebr4

318

CI₄

tetraiodomethane

ci4

319

SiI₄

silicon tetraiodide

sii4

320

CHClCCl₂

Trichloroethylene

chclccl2

321

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

322

HSO₃F

Fluorosulfonic acid

hso3f

323

CHClCCHCl

1,3-dichloroallene

chclcchcl

324

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

325

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

326

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

327

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

328

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

329

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

330

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

331

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

332

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

333

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

334

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

335

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

336

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

337

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

338

CH₃CClCHCH₃

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

bute2cl2e

339

CH₃CClCHCH₃

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

bute2cl2z

340

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

341

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

342

C₄H₉F

1-fluorobutane

butaf1

343

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

344

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

345

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

346

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

347

XeF₄

Xenon tetrafluoride

xef4

348

C₆H₄

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

c6h4e

349

C₆H₄

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

c6h4z

350

C₆H₅

phenyl

351

C₆H₆

2,4-Hexadiyne

hexadiyne

352

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

353

C₆H₆

Benzene

benzene

354

C₆H₆⁺

Benzene cation

c6h6+

355

C₆H₈

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

c821078

356

C₆H₈

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

hexatri135

357

C₆H₈

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

hetr234c

358

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

359

C₆H₈

3-Methylenecyclopentene

c930267

360

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

361

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

362

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

363

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

364

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

365

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

366

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

367

C₆H₁₀

1-Hexyne

hexyne1

368

C₆H₁₀

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

hexdi24ee

369

C₆H₁₀

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

hexdi24ez

370

C₆H₁₀

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

hexdi24zz

371

C₆H₁₀

2-Hexyne

c764352

372

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

373

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

374

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

375

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

376

C₆H₁₂

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

dmcb12t

377

C₆H₁₂

(E)-2-Hexene

e2hexene

378

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

379

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

380

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

381

C₆H₁₂

3-methylenepentane

c760214

382

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

383

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

384

C₆H₁₂

Cyclopentane, methyl-

c96377

385

C₆H₁₂

Ethylcyclobutane

c4806615

386

C₆H₁₂

hex-1-ene

hexene1

387

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

388

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

389

C₆H₁₄

Hexane

hexane

390

C₆H₁₄

Pentane, 2-methyl-

penta2

391

C₆H₁₄

Pentane, 3-methyl-

penta3

392

C₄N₂

2-Butynedinitrile

c4n2

393

C₃H₃N₃

1,3,5-Triazine

triazine135

394

CH₃N₅

5-Aminotetrazole

c4418615

395

C₄H₄N₂

1,3-Diazine

diazine13

396

C₄H₄N₂

Pyridazine

pyridazine

397

C₄H₄N₂

Succinonitrile

c110612

398

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

399

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

400

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

401

C₅H₅N

E-2,4-pentadienenitrile

bdcn

402

C₅H₅N

Pyridine

pyridine

403

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

404

C₅H₇N

(E)-2-Pentenenitrile

c26294984

405

C₅H₇N

(E)-3-Pentenenitrile

c16529661

406

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

407

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

408

C₅H₇N

Cyclobutanecarbonitrile

c4426113

409

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

410

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

411

C₅H₉N

Pentanenitrile

c110598

412

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

413

C₅H₁₁N

Cyclopentanamine

cypentam

414

C₅H₁₁N

Piperidine

piper

415

C₄H₁₂N₂

1,2-Butanediamine

c4426486

416

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

417

Li₂CO₃

Lithium Carbonate

li2co3

418

C₄H₄O₂

2(5H)-Furanone

furanone

419

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

420

C₂H₄N₂O₂

Oxalamide

oxalamide

421

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

422

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

423

C₂H₄O₄

Formic acid dimer

fadimer

424

C₄H₅NO

3-Methylisoxazole

isox3m

425

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

426

C₄H₅NS

4-Methylthiazole

c693958

427

C₅H₆S

Thiophene, 2-methyl-

c554143

428

C₅H₆S

Thiophene, 3-methyl-

c616444

429

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

430

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

431

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

432

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

433

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

434

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

435

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

436

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

437

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

438

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

439

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

440

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

441

C₄H₇NO

Methacrylamide

c79390

442

C₄H₇NO

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

c1120645

443

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

444

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

445

CH₃CH(NH₂)COOH

Alanine

alanine

446

CH₃NHCH₂COOH

Sarcosine

sarcosine

447

NH₂CH₂CH₂COOH

β–alanine

betaalanine

448

NH₂COOC₂H₅

Urethane

urethane

449

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

450

C₅H₈O

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

c1487156

451

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

452

NH₂CONHC₂H₅

Urea, ethyl-

c625525

453

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

454

C₄H₈O₂

1,4-Dioxane

dioxan14

455

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

456

C₄H₈OS

s-Ethyl thioacetate

c625605

457

C₃H₈O₃

1,2,3-Propanetriol

glycerin

458

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

459

C₄H₉NO

Butanamide

c541355

460

C₄H₉NO

Propanamide, 2-methyl-

c563837

461

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

462

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

463

C₅H₁₀O

2-Pentanone

mpk

464

C₅H₁₀O

Cyclopentanol

c96413

465

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

466

C₅H₁₀O

Pentanal

pal

467

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

468

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

469

C₅H₁₀S

Cyclopentanethiol

c1679078

470

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

471

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

472

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

473

C₄H₁₀O₂

1,3-Butanediol

budiol13

474

C₄H₁₀O₂

1,4-Butanediol

budiol14

475

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

476

C₄H₁₀OS

Diethyl sulfoxide

c70291

477

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

478

C₄H₁₁NO

Diethylhydroxylamine

c3710847

479

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

480

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

481

C₅H₁₂O

1-Pentanol

pentanol1

482

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

483

C₅H₁₂O

2-Pentanol

peol2

484

C₅H₁₂O

3-Pentanol

pentan3ol

485

C₅H₁₂O

Butane, 1-methoxy-

meobu

486

C₅H₁₂O

Propane, 1-ethoxy-

proet

487

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

488

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

489

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

490

C₅H₁₂S

1-Pentanethiol

c110667

491

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

492

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

493

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

494

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

495

C₅H₁₂S

Ethyl propyl sulfide

c4110503

496

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

497

C₅H₁₂S

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

c6163640

498

CF₃CN

Acetonitrile, trifluoro-

cf3cn

499

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

500

B₂F₄

Diboron tetrafluoride

b2f4

501

C₂F₄

Tetrafluoroethylene

c2f4

502

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

503

C₂FCl₃

fluorotrichloroethene

c2fcl3

504

C₂Cl₄

Tetrachloroethylene

c2cl4

505

PF₅

Phosphorus pentafluoride

pf5

506

PCl₅

Phosphorus pentachloride

pcl5

507

SbCl₅

Antimony pentachloride

sbcl5

508

IF₅

pentafluoroiodine

if5

509

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

510

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

511

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

512

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

513

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

514

C₄H₈Cl₂

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

c2211678

515

C₄H₈Cl₂

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

c4028562

516

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

517

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

518

C₇H₈

cycloheptatriene

cht

519

C₇H₈

Quadricyclane

qucy

520

C₇H₁₂

Norbornane

nor

521

C₇H₁₆

2-methylhexane

2mhex

522

C₇H₁₆

3-methylhexane

hex3m

523

C₇H₁₆

heptane

524

C₆H₇N

2-Methylpyridine

525

C₆H₅NH₂

aniline

526

C₆H₁₃N

2-Methylpiperidine

pip2m

527

N₂O₅

Dinitrogen pentoxide

n2o5

528

C₄H₂O₃

Maleic Anhydride

malan

529

C₅H₅NO

2(1H)-Pyridinone

c72762006

530

C₅H₅NO

2(3H)-Pyridinone

c9000048

531

C₅H₅NO

2(5H)-Pyridinone

c9000037

532

C₅H₅NO

2-Pyridinol

c109104

533

C₅H₅NO

3(2H)-Pyridinone

c9000004

534

C₅H₅NO

3(4H)-Pyridinone

c9000026

535

C₅H₅NO

3(6H)-Pyridinone

c9000015

536

C₅H₅NO

3-Pyridinol

c109002

537

C₅H₅NO

4(1H)-Pryidinone

c9000060

538

C₅H₅NO

4(3H)-Pryidinone

c9000059

539

C₅H₅NO

4-Pyridinol

c626642

540

C₆H₅OH

phenol

541

C₆H₆O

2,4-Cyclohexadienone

c24599573

542

C₆H₅SH

Benzenethiol

phsh

543

C₄H₈O₂S

Sulfolane

sulfolane

544

CH(C₂H₃)₃

trivinyl methane

tvm

545

C₆H₁₂O

hexanal

c6h12o

546

CF₃COCl

trifluoroacetyl chloride

cf3cocl

547

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

548

CF₃CHCl₂

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

cf3chcl2

549

CHCl₂CClF₂

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

chcl2cclf2

550

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

551

C₆H₅Cl

chlorobenzene

bzcl

552

C₆H₅Br

bromobenzene

bzbr

553

C₆H₅CHCH₂

Styrene

styrene

554

C₈H₈

cubane

555

C₈H₈

cyclooctatetraene

cot

556

CH₃C₆H₄CH₃

meta-xylene

mxylene

557

CH₃C₆H₄CH₃

paraxylene

pxylene

558

C₈H₁₆

cyclooctane

cyclooct

559

C₈H₁₈

Octane

c8h18

560

C₆H₅CN

phenyl cyanide

phcn

561

C₄O₄^--

squarate dianion

c4o4--

562

C₄H₄N₂O₂

Uracil

uracil

563

C₆H₁₂O₂

Methyl pivalate

c598981

564

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

565

CF₃CCl₃

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

cf3ccl3

566

C₂F₆

hexafluoroethane

c2f6

567

IF₇

Iodine heptafluoride

if7

568

C₆H₄F₂

metadifluorobenzene

mdfb

569

C₉H₁₂

n-propyl benzene

prbz

570

C(CN)₄

tetracyanomethane

c5n4

571

C₈H₇N

Indole

indole

572

C₆H₅NO₂

Nitrobenzene

c6h5no2

573

C₁₀H₁₆

adamantane

574

Fe(CO)₅

Iron pentacarbonyl

ipc

575

Fe(C₅H₅)₂

ferrocene

fecp2

576

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

577

C₁₂H₈

Acenaphthylene

acenaph

578

C₁₂H₁₀

biphenyl

579

C₆F₆

hexafluorobenzene

c6f6

580

C₁₃H₁₀

Fluorene

fluorene

581

C₁₄H₁₀

Anthracene

anth

582

C₁₄H₁₀

Phenanthrene

phenanthrene

583

C₁₄H₁₄

Bibenzyl

bibenzyl

584

C₁₂H₁₀N₂

azobenzene

585

C₁₈H₁₂

Tetracene

tetracene

586

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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