CCCBDB List of Species with completed calculations

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List of which calculations are completed at MP3 /6-31G*

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H⁺	Hydrogen atom cation		K_h
4	D₂	Deuterium diatomic	¹Σ_g	D_∞h
5	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
6	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
7	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
8	HD	Deuterium hydride	¹Σ_g	D_∞h
9	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
10	He	Helium atom	¹S	K_h
11	He	Helium atom
12	He^-	Helium atom anion	²S	K_h
13	He⁺	Helium atom cation	²S	K_h
14	HeH⁺	Helium hydride cation	¹Σ	C_∞v
15	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
16	Li	Lithium atom	²S	K_h
17	Li^-	Lithium atom anion	¹S	K_h
18	Li⁺	Lithium atom cation	¹S	K_h
19	Na	Sodium atom	²S	K_h
20	Na^-	Sodium atom anion	¹S	K_h
21	Na⁺	Sodium atom cation	¹S	K_h
22	K^-	Potassium atom anion	¹S	K_h
23	K⁺	Potassium atom cation	¹S	K_h
24	Cu^-	Copper atom anion	¹S	K_h
25	Cu⁺	Copper atom cation	¹S	K_h
26	LiH	Lithium Hydride	¹Σ	C_∞v
27	LiH^-	lithium hydride anion	²Σ	C_∞v
28	LiH⁺	lithium hydride cation	²Σ	C_∞v
29	NaH	sodium hydride	¹Σ	C_∞v
30	NaH^-	sodium hydride anion	²Σ	C_∞v
31	NaH⁺	sodium hydride cation	²Σ	C_∞v
32	KH	Potassium hydride	¹Σ	C_∞v
33	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
34	CuH	Copper monohydride	¹Σ	C_∞v
35	Be	Beryllium atom	¹S	K_h
36	Be^-	Beryllium atom anion	²P	K_h
37	Be⁺	Beryllium atom cation	²S	K_h
38	Mg	Magnesium atom	¹S	K_h
39	Mg^-	Magnesium atom anion	²P	K_h
40	Mg⁺	Magnesium atom cation	²S	K_h
41	Ca^-	Calcium atom anion	²D	K_h
42	Ca⁺	Calcium atom cation	²S	K_h
43	BeH	beryllium monohydride	²Σ	C_∞v
44	BeH^-	berylium monohydride anion	¹Σ	C_∞v
45	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
46	MgH	magnesium monohydride	²Σ	C_∞v
47	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
48	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
49	CaH	Calcium monohydride	²Σ	C_∞v
50	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
51	TiH	Titanium monohydride	⁴Φ	C_∞v
52	ZnH	Zinc monohydride	²Σ	C_∞v
53	ZnH⁺	Zinc, protonated
54	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
55	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
56	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
57	BeH₂⁺	Beryllium dihydride cation
58	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
59	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
60	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
61	B	Boron atom	²P	K_h
62	B	Boron atom	⁴P	K_h
63	B^-	Boron atom anion	³P	K_h
64	B⁺	Boron atom cation	¹S	K_h
65	Al	Aluminum atom	²P	K_h
66	Al^-	Aluminum atom anion	³P	K_h
67	Al⁺	Aluminum atom cation	¹S	K_h
68	Sc	Scandium atom	²D	K_h
69	Sc⁺	Scandium cation	³D	K_h
70	Ga	Gallium atom	²P
71	Ga^-	Gallium atom anion	³P	O_h
72	Ga⁺	Gallium atom cation	¹S
73	BH	Boron monohydride	¹Σ	C_∞v
74	BH	Boron monohydride	³Π	C_∞v
75	BH^-	boron monohydride anion	²Π	C_∞v
76	BH^-	boron monohydride anion	⁴Σ	C_∞v
77	BH⁺	boron monohydride cation	²Σ	C_∞v
78	AlH	aluminum monohydride	¹Σ	C_∞v
79	AlH^-	aluminum monohydride anion	²Π	C_∞v
80	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
81	ScH	Scandium monohydride	¹Σ	C_∞v
82	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
83	GaH	Gallium monohydride	¹Σ	C_∞v
84	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
85	BH₂	boron dihydride	²A₁	C_2v
86	BH₂^-	boron dihydride anion	³B₁	C_2v
87	BH₂^-	boron dihydride anion	¹A₁	C_2v
88	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
89	AlH₂	aluminum dihydride	²A₁	C_2v
90	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
91	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
92	BH₃	boron trihydride	¹A₁^'	D_3h
93	BH₃^-	boron trihydride anion	²A₂^"	D_3h
94	BH₃⁺	boron trihydride cation	²E^'	D_3h
95	BH₃⁺	boron trihydride cation	²B₂	C_2v
96	BH₃⁺	boron trihydride cation		C_2v
97	AlH₃	aluminum trihydride	¹A₁^'	D_3h
98	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
99	AlH₃^-	aluminum trihydride anion		C_3v
100	AlH₃⁺	aluminum trihydride cation	²E	D_3h
101	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
102	ScH₃	Scandium trihydride	¹A₁^'	D_3h
103	ScH₃	Scandium trihydride	¹A₁	C_3v
104	GaH₃	Gallium trihydride	¹A₁^'	D_3h
105	BH₄	borohydride	²B₂	C_2v
106	BH₄^-	borohydride anion	¹A₁	T_d
107	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
108	C	Carbon atom	³P₀	K_h
109	C	Carbon atom	³P₁	K_h
110	C^-	Carbon atom anion	⁴S	K_h
111	C^-	Carbon atom anion	²D	K_h
112	C⁺	Carbon atom cation	²P	K_h
113	Si	Silicon atom	³P	K_h
114	Si	Silicon atom	¹S	K_h
115	Si^-	Silicon atom anion	⁴S	K_h
116	Si⁺	Silicon atom cation	²P	K_h
117	Ge	Germanium atom	³P	K_h
118	Ge^-	Germanium anion	⁴S	K_h
119	Ge⁺	Germanium cation	²P	K_h
120	CH	Methylidyne	²Π_1/2	C_∞v
121	CH	Methylidyne	⁴Σ^-	C_∞v
122	CH^-	methylidyne anion	³Σ	C_∞v
123	CH⁺	Methylidyne cation	¹Σ	C_∞v
124	SiH	Silylidyne	²Π	C_∞v
125	SiH^-	silicon monohydride anion	³Σ	C_∞v
126	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
127	GeH	germylidene	²Π	C_∞v
128	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
129	CH₂	Methylene	³B₁	C_2v
130	CH₂	Methylene	³Σ_G	D_∞h
131	CH₂	Methylene	¹A₁	C_2v
132	CH₂^-	methylene anion	²B₁	C_2v
133	CH₂⁺	methylene cation	²A₁	C_2v
134	CH₂⁺	methylene cation	²Π	D_∞h
135	SiH₂	silicon dihydride	¹A₁	C_2v
136	SiH₂	silicon dihydride	³B₁	C_2v
137	SiH₂^-	silicon dihydride anion	²B₁	C_2v
138	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
139	GeH₂	germylene	¹A₁	C_2v
140	GeH₂^-	germylene anion	²B₁	C_2v
141	CH₃	Methyl radical	²A₁	D_3h
142	CH₃^-	methyl anion	¹A₁	C_3v
143	CH₃⁺	methyl cation	¹A₁^'	D_3h
144	SiH₃	Silyl radical	²A₁	C_3v
145	SiH₃^-	Silyl anion	¹A₁	C_3v
146	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
147	GeH₃	Germyl radical	²A₁	C_3v
148	GeH₃⁺	germyl cation	¹A₁^'	D_3h
149	CD₄	methane-d4	¹A₁	T_d
150	CH₂D₂	methane-d2	¹A₁	C_2v
151	CH₃D	methane-d	¹A₁	C_3v
152	CH₄	Methane	¹A₁	T_d
153	CH₄^-	Methane anion	²A₁	T_d
154	CH₄^-	Methane anion	²A₁	C_3v
155	CH₄⁺	Methane cation	²B₁	C_2v
156	CH₄⁺	Methane cation	²T₂	T_d
157	CH₄⁺	Methane cation	²B₂	D_2d
158	CHD₃	methane-d3	¹A₁	C_3v
159	SiH₂D₂	silane-d2
160	SiH₄	Silane	¹A₁	T_d
161	GeH₄	Germane	¹A₁	T_d
162	SiH₅⁺	Silane, protonated
163	N	Nitrogen atom	⁴S	K_h
164	N^-	Nitrogen atom anion	³S	K_h
165	N⁺	Nitrogen atom cation	³P	K_h
166	P	Phosphorus atom	⁴S	K_h
167	P^-	Phosphorus atom anion	³P	K_h
168	P⁺	Phosphorus atom cation	³P	K_h
169	V	Vanadium atom	⁴F	K_h
170	V⁺	Vanadium atom cation	⁵D	K_h
171	As	Arsenic atomic	⁴S	K_h
172	As^-	Arsenic anion	³P	K_h
173	As⁺	Arsenic cation	³P	K_h
174	NH	Imidogen	³Σ^-	C_∞v
175	NH	Imidogen	¹Σ⁺	C_∞v
176	NH^-	Imidogen anion	²Π	C_∞v
177	NH⁺	imidogen cation	²Π	C_∞v
178	PH	phosphorus monohydride	³Σ^-	C_∞v
179	PH	phosphorus monohydride	¹Δ	C_∞v
180	PH^-	phosphorus monohydride anion	²Π	C_∞v
181	PH⁺	phosphorus monohydride cation	²Π	C_∞v
182	AsH	Arsenic monohydride	³Σ	C_∞v
183	AsH	Arsenic monohydride	¹Σ	C_∞v
184	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
185	ND₂	Amidogen-d2	²B₁	C_2v
186	NH₂	Amino radical	²B₁	C_2v
187	NH₂^-	amino anion	¹A₁	C_2v
188	NH₂⁺	Amino cation	³B₁	C_2v
189	NH₂⁺	Amino cation	¹A₁	C_2v
190	PH₂	Phosphino radical	²B₁	C_2v
191	PH₂^-	Phosphino anion	¹A₁	C_2v
192	PH₂⁺	Phosphino cation	¹A₁	C_2v
193	AsH₂	Arsenic dihydride	²A₁	C_2v
194	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
195	ND₃	Ammonia-d3	¹A₁	C_3v
196	NH₃	Ammonia	¹A₁	C_3v
197	NH₃^-	Ammonia anion	²A₁	C_3v
198	NH₃⁺	ammonia cation	²A₂^"	D_3h
199	PH₃	Phosphine	¹A₁	C_3v
200	PH₃⁺	Phosphine cation	²A₁	C_3v
201	AsH₃	Arsine	¹A₁	C_3v
202	AsH₃⁺	Arsine cation	²A₁	C_3v
203	NH₄	Ammonium radical
204	NH₄⁺	ammonium cation	¹A₁	T_d
205	PH₄	Phosphoranyl radical
206	PH₄⁺	phosphonium cation
207	O	Oxygen atom	³S	K_h
208	O^-	Oxygen atom anion	²P	K_h
209	O⁺	Oxygen atom cation	⁴S	K_h
210	S	Sulfur atom	³P	K_h
211	S	Sulfur atom
212	S^-	Sulfur atom anion	²P	K_h
213	S⁺	Sulfur atom cation	⁴S	K_h
214	Se	Selenium atom	³P	K_h
215	Se^-	Selenium atom anion	²P	K_h
216	Se⁺	Selenium atom cation	⁴S	K_h
217	DO	Hydroxyl-d	²Π	C_∞v
218	OH	Hydroxyl radical	²Π	C_∞v
219	OH^-	hydroxide anion	¹Σ	C_∞v
220	OH⁺	hydoxyl cation	³Σ	C_∞v
221	OH⁺	hydoxyl cation	¹Σ	C_∞v
222	DS	Mercapto-d	²Π	C_∞v
223	HS	Mercapto radical	²Π	C_∞v
224	HS^-	mercapto anion	¹Σ	C_∞v
225	HS⁺	sulfur monohydride cation	³Σ	C_∞v
226	CrH	Chromium hydride	⁶Σ	C_∞v
227	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
228	HSe	Selenium monohydride	²Π	C_∞v
229	HSe^-	selenium monohydride anion	¹Σ	C_∞v
230	HSe⁺	selenium monohydride cation	³Σ	C_∞v
231	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
232	D₂O	Deuterium oxide	¹A₁	C_2v
233	H₂O	Water	¹A₁	C_2v
234	H₂O^-	water anion	²A₁	C_2v
235	H₂O^-	water anion	²A^'	C_s
236	H₂O⁺	water cation	²B₁	C_2v
237	HDO	Water-d1	¹A₁	C_2v
238	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
239	H₂S	Hydrogen sulfide	¹A₁	C_2v
240	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
241	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
242	H₂Se	Hydrogen selenide	¹A₁	C_2v
243	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
244	H₃O⁺	hydronium cation	¹A₁	C_3v
245	H₃S⁺	Sulfonium cation	¹A₁	C_3v
246	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
247	F	Fluorine atom	²P	K_h
248	F^-	Fluorine atom anion	¹S	K_h
249	F⁺	Fluorine atom cation	³S	K_h
250	F⁺	Fluorine atom cation	¹D	K_h
251	Cl	Chlorine atom	²P	K_h
252	Cl^-	Chlorine atom anion	¹S	K_h
253	Cl⁺	Chlorine atom cation	³P	K_h
254	Cl⁺	Chlorine atom cation	¹D	K_h
255	Br	Bromine atom	²P	K_h
256	Br^-	Bromine atom anion	¹S	K_h
257	Br⁺	Bromine atom cation	³P	K_h
258	DF	Hydrofluoric acid-d	¹Σ	C_∞v
259	HF	Hydrogen fluoride	¹Σ	C_∞v
260	HF^-	hydrogen fluoride anion	²Σ	C_∞v
261	HF⁺	hydrogen fluoride cation	²Π	C_∞v
262	DCl	Hydrochloric acid-d	¹Σ	C_∞v
263	HCl	Hydrogen chloride	¹Σ	C_∞v
264	HCl^-	hydrogen chloride anion	²Σ	C_∞v
265	HCl⁺	hydrogen chloride cation	²Π	C_∞v
266	HBr	hydrogen bromide	¹Σ	C_∞v
267	HBr^-	hydrogen bromide anion	²Σ	C_∞v
268	HBr⁺	hydrogen bromide cation	²Π	C_∞v
269	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
270	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
271	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
272	Ne	Neon atom	¹S	K_h
273	Ne	Neon atom
274	Ne^-	Neon atom anion	²S	K_h
275	Ne⁺	Neon atom cation	²P	K_h
276	Ar	Argon atom	¹S	K_h
277	Ar^-	Argon atom anion	²S	K_h
278	Ar⁺	Argon atom cation	²P	K_h
279	Kr	Krypton atom	¹S	K_h
280	Kr⁺	Krypton cation	²P	K_h
281	HeLi⁺	Helium Lithium cation
282	NeH	neon hydrogen	²Σ	C_∞v
283	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
284	ArH⁺	Argon hydride cation	¹Σ	C_∞v
285	KrH⁺	Protonated Krypton	¹Σ	C_∞v
286	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
287	Li₂	Lithium diatomic	¹Σ_g	D_∞v
288	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
289	NaLi	lithium sodium	¹Σ	C_∞v
290	NaLi^-	lithium sodium anion	²Σ	C_∞v
291	LiK	Lithium Potassium	¹Σ	C_∞v
292	Na₂	Sodium diatomic	¹Σ_g	D_∞h
293	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
294	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
295	NaK	Sodium Potassium	¹Σ	C_∞v
296	NaK⁺	Sodium Potassium diatomic cation		1
297	K₂	Potassium diatomic	¹Σ_g	D_∞h
298	LiBe	Lithium Beryllium	²Σ	C_∞v
299	LiMg	Lithium magnesium	²Σ	C_∞v
300	NaBe	Sodium Beryllium	²Σ	C_∞v
301	NaMg	Sodium Magnesium	²Σ	C_∞v
302	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
303	Be₂	Beryllium diatomic	³Π_g	D_∞h
304	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
305	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
306	BeMg	Beryllium Magnesium	¹Σ	C_∞v
307	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
308	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
309	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
310	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
311	LiB	Lithium boride	³Π	C_∞v
312	LiAl	Lithium Aluminum
313	NaAl	Sodium aluminum	¹Σ	C_∞v
314	BeB	Beryllium monoboride	²Π	C_∞v
315	B₂	Boron diatomic	³Σ_g	D_∞h
316	B₂	Boron diatomic	¹Σ_g	D_∞h
317	B₂	Boron diatomic	⁵Σ_u	D_∞h
318	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
319	B₂⁺	Boron diatomic cation	²Π	D_∞h
320	BAl	Boron Aluminum	³Σ	C_∞v
321	Al₂	Aluminum diatomic	³Σ_g	D_∞h
322	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
323	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
324	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
325	BGa	Boron Gallium	³Σ	C_∞v
326	AlGa	Aluminum Gallium	³Σ	C_∞v
327	AlGa	Aluminum Gallium	¹Σ	C_∞v
328	Ga₂	Gallium diatomic	³P_iu
329	HBBH	Diborane(2)	³Σ_G	D_∞h
330	LiBH₄	Lithium borohydride	¹A₁	C_3v
331	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
332	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
333	B₂H₆	Diborane	¹A_g	D_2h
334	B₂H₆⁺	Diborane cation
335	Al₂H₆	dialane	¹A_G	D_2h
336	Ga₂H₆	digallane	¹A_G	D_2h
337	LiC	Lithium Carbide	⁴Σ	C_∞v
338	BeC	Beryllium Carbide	³Σ^-	C_∞v
339	BeC	Beryllium Carbide
340	CaC	Calcium monocarbide
341	BC	boron monocarbide	⁴Σ^-	C_∞v
342	BC	boron monocarbide	²Π	C_∞v
343	BC^-	boron monocarbide anion	³Π_u	C_∞v
344	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
345	BC⁺	boron monocarbide cation	³Σ	C_∞v
346	BC⁺	boron monocarbide cation	¹Σ	C_∞v
347	AlC	Aluminum carbide	⁴Σ	C_∞v
348	BSi	Boron silicide	⁴Σ	C_∞v
349	BSi	Boron silicide	²Σ	C_∞v
350	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
351	C₂	Carbon diatomic	³Π_u	D_∞h
352	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
353	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
354	C₂⁺	carbon diatomic cation	²Π	D_∞h
355	SiC	silicon monocarbide	³Σ	C_∞v
356	SiC	silicon monocarbide	¹Σ	C_∞v
357	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
358	SiC⁺	silicon monocarbide cation	²Π	C_∞v
359	Si₂	Silicon diatomic	³Σ_g	D_∞h
360	Si₂	Silicon diatomic	¹Σ_g	D_∞h
361	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
362	Si₂⁺	silcon diatomic cation	²Π	D_∞h
363	GeC	Germanium monocarbide	¹Σ	C_∞v
364	SiGe	Silicon Germanium
365	Ge₂	Germanium diatomic	³Σ_g	D_∞h
366	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
367	C₂H	Ethynyl radical	²Σ	C_∞v
368	C₂H^-	Ethynyl anion	¹Σ	C_∞v
369	C₂H⁺	Ethynyl cation	³Π	C_∞v
370	ZnCH₂	Zinc methylene	³B₁	C_2v
371	ZnCH₂	Zinc methylene	¹A₁	C_2v
372	ZnCH₂	Zinc methylene	¹A^'	C_s
373	C₂H₂	Acetylene	¹Σ_g	D_∞h
374	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
375	C₂H₂⁺	acetylene cation
376	CCH₂	vinylidene	³B₂	C_2v
377	H₂CC^-	vinylidene anion
378	HCCH^-	acetylene anion
379	HCCH^-	acetylene anion
380	CH₃Li	methyl lithium	¹A₁	C_3v
381	ZnCH₃	Zinc monomethyl	²A₁	C_3v
382	CH₂BH	methyleneborane	¹A₁	C_2v
383	C₂H₃	vinyl	²A^'	C_s
384	C₂H₃^-	vinyl anion	¹A^'	C_s
385	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
386	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
387	C₂H₄	Ethylene	¹A_g	D_2h
388	C₂H₄^-	Ethylene anion	²B_2g	D_2h
389	C₂H₄^-	Ethylene anion	²A_g	C_2h
390	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
391	C₂H₄⁺	Ethylene cation	²B₃	D₂
392	CH₃CH	methylmethylene	³A^"	C_s
393	CH₂SiH₂	silaethylene	¹A₁	C_2v
394	Si₂H₄	Disilene
395	CH₃BH₂	methylborane	¹A^'	C_s
396	C₂H₅	Ethyl radical	²A^'	C_s
397	C₂H₅^-	Ethyl anion	¹A^'	C_s
398	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
399	C₂H₆	Ethane	¹A_1g	D_3d
400	C₂H₆	Ethane	¹A₁^'	D_3h
401	C₂H₆⁺	ethane cation	²B_g	C_2h
402	C₂H₆⁺	ethane cation	²A_g	C_i
403	CH₃SiH₃	methyl silane	¹A₁	C₃
404	Si₂H₆	disilane	¹E_u	D_3d
405	GeH₃CH₃	methyl germane	¹A₁	C_3v
406	C₂H₇⁺	Ethane, protonated	¹A	C₂
407	LiN	Lithium Nitride	³Σ	C_∞v
408	LiN	Lithium Nitride	¹Σ	C_∞v
409	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
410	LiP	Lithium monophosphide
411	LiP	Lithium monophosphide
412	BeN	Beryllium mononitride	⁴Σ	C_∞v
413	BeN	Beryllium mononitride	²Π	C_∞v
414	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
415	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
416	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
417	MgN	Magnesium Nitride
418	MgN	Magnesium Nitride
419	BN^-	boron nitride anion	²Σ	C_∞v
420	AlN^-	aluminum mononitride anion	²Σ	C_∞v
421	AlN⁺	aluminum mononitride cation	²Π	C_∞v
422	BP	Boron monophosphide	³Π	C_∞v
423	BP	Boron monophosphide	¹Σ	C_∞v
424	AlP	Aluminum monophosphide	³Σ	C_∞v
425	AlP	Aluminum monophosphide	³Π	C_∞v
426	AlP	Aluminum monophosphide	¹Σ	C_∞v
427	GaN	Gallium mononitride	³Π	C_∞v
428	GaN	Gallium mononitride	¹Σ	C_∞v
429	GaP	Gallium monophosphide	³Σ	C_∞v
430	GaP	Gallium monophosphide	¹Σ	C_∞v
431	GaAs	Gallium arsenide	³Π
432	GaAs	Gallium arsenide	¹Σ
433	BN	boron nitride	³Π	C_∞v
434	BN	boron nitride	¹Σ	C_∞v
435	BN⁺	boron nitride cation	²Π	C_∞v
436	AlN	Aluminum nitride	³Π_i	C_∞v
437	AlN	Aluminum nitride	¹Σ	C_∞v
438	CN	Cyano radical	²Σ	C_∞v
439	CN^-	cyanide anion	¹Σ	C_∞v
440	CN⁺	Cyano cation	¹Σ	C_∞v
441	CP	Carbon monophosphide	²Σ	C_∞v
442	CP^-	carbon monophosphide anion	¹Σ	C_∞v
443	CP⁺	carbon monophosphide cation	³Σ	C_∞v
444	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
445	SiN	Silicon nitride	²Σ	C_∞v
446	SiN^-	silicon mononitride anion	¹Σ	C_∞v
447	SiN⁺	silicon mononitride cation	³Π	C_∞v
448	SiP	Silicon monophosphide	²Π	C_∞v
449	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
450	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
451	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
452	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
453	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
454	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
455	PN	Phosphorus mononitride	¹Σ	C_∞v
456	PN^-	phosphorus nitride anion	²Π	C_∞v
457	PN⁺	phosphorus nitride cation	²Π	C_∞v
458	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
459	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
460	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
461	AsN	Arsenic mononitride	¹Σ	C_∞v
462	AsP	Arsenic monophosphide	¹Σ	C_∞v
463	As₂	Arsenic diatomic	¹Σ_g	D_∞h
464	HNB	hydrogen nitrogen boron	²Σ	C_∞v
465	HNC	hydrogen isocyanide	¹Σ	C_∞v
466	HCN	Hydrogen cyanide	¹Σ	C_∞v
467	HCN^-	Hydrogen cyanide anion	²A^'	C_s
468	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
469	HNC⁺	hydrogen isocyanide cation
470	HCP	Phosphaethyne	¹Σ	C_∞v
471	NNH	Dinitrogen monohydride	²A^'	C_s
472	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
473	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
474	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
475	LiNH₂	lithium amide
476	HBNH	Boranimine	¹Σ	C_∞v
477	CNH₂	Aminomethylidyne radical	²B₂	C_2v
478	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
479	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
480	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
481	HCNH	methyleneazane	²A^'	CS cis
482	HCNH	methyleneazane	²A^'	CS trans
483	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
484	N₂H₂	(E)-diazene	¹A_g	C_2h
485	N₂H₂	(Z)-Diazene	¹A₁	C_2v
486	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
487	CH₂NH	Methanimine	¹A^'	C_s
488	CH₂NH⁺	Methanimine cation
489	CHNH₂	aminomethylene
490	CHNH₂⁺	Aminocarbene cation
491	CH₂PH	Phosphaethene	¹A^'	C_s
492	BH₂NH₂	Boranamine
493	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
494	N₂H₄	Hydrazine	¹A	C₂
495	N₂H₄⁺	hydrazine cation	²A_G	C_2h
496	P₂H₄	Diphosphine	¹A	C₂
497	CH₃NH₂	methyl amine	¹A^'	C_s
498	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
499	CH₃PH₂	Methyl phosphine	¹A^'	C_s
500	SiH₃NH₂	Silane, amino

count

Species

Name

State

Conformation

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

K^-

Potassium atom anion

¹S

K_h

K⁺

Potassium atom cation

¹S

K_h

Cu^-

Copper atom anion

¹S

K_h

Cu⁺

Copper atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH

Zinc monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹Σ_g

D_∞h

ZnH₂

Zinc hydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH

aluminum monohydride

¹Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

AlH₂

aluminum dihydride

²A₁

C_2v

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃^-

boron trihydride anion

²A₂^"

D_3h

BH₃⁺

boron trihydride cation

²E^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

100

AlH₃⁺

aluminum trihydride cation

²E

D_3h

101

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

102

ScH₃

Scandium trihydride

¹A₁^'

D_3h

103

ScH₃

Scandium trihydride

¹A₁

C_3v

104

GaH₃

Gallium trihydride

¹A₁^'

D_3h

105

BH₄

borohydride

²B₂

C_2v

106

BH₄^-

borohydride anion

¹A₁

T_d

107

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

108

Carbon atom

³P₀

K_h

109

Carbon atom

³P₁

K_h

110

C^-

Carbon atom anion

⁴S

K_h

111

C^-

Carbon atom anion

²D

K_h

112

C⁺

Carbon atom cation

²P

K_h

113

Silicon atom

³P

K_h

114

Silicon atom

¹S

K_h

115

Si^-

Silicon atom anion

⁴S

K_h

116

Si⁺

Silicon atom cation

²P

K_h

117

Germanium atom

³P

K_h

118

Ge^-

Germanium anion

⁴S

K_h

119

Ge⁺

Germanium cation

²P

K_h

120

Methylidyne

²Π_1/2

C_∞v

121

Methylidyne

⁴Σ^-

C_∞v

122

CH^-

methylidyne anion

³Σ

C_∞v

123

CH⁺

Methylidyne cation

¹Σ

C_∞v

124

SiH

Silylidyne

²Π

C_∞v

125

SiH^-

silicon monohydride anion

³Σ

C_∞v

126

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

127

GeH

germylidene

²Π

C_∞v

128

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

129

CH₂

Methylene

³B₁

C_2v

130

CH₂

Methylene

³Σ_G

D_∞h

131

CH₂

Methylene

¹A₁

C_2v

132

CH₂^-

methylene anion

²B₁

C_2v

133

CH₂⁺

methylene cation

²A₁

C_2v

134

CH₂⁺

methylene cation

²Π

D_∞h

135

SiH₂

silicon dihydride

¹A₁

C_2v

136

SiH₂

silicon dihydride

³B₁

C_2v

137

SiH₂^-

silicon dihydride anion

²B₁

C_2v

138

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

139

GeH₂

germylene

¹A₁

C_2v

140

GeH₂^-

germylene anion

²B₁

C_2v

141

CH₃

Methyl radical

²A₁

D_3h

142

CH₃^-

methyl anion

¹A₁

C_3v

143

CH₃⁺

methyl cation

¹A₁^'

D_3h

144

SiH₃

Silyl radical

²A₁

C_3v

145

SiH₃^-

Silyl anion

¹A₁

C_3v

146

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

147

GeH₃

Germyl radical

²A₁

C_3v

148

GeH₃⁺

germyl cation

¹A₁^'

D_3h

149

CD₄

methane-d4

¹A₁

T_d

150

CH₂D₂

methane-d2

¹A₁

C_2v

151

CH₃D

methane-d

¹A₁

C_3v

152

CH₄

Methane

¹A₁

T_d

153

CH₄^-

Methane anion

²A₁

T_d

154

CH₄^-

Methane anion

²A₁

C_3v

155

CH₄⁺

Methane cation

²B₁

C_2v

156

CH₄⁺

Methane cation

²T₂

T_d

157

CH₄⁺

Methane cation

²B₂

D_2d

158

CHD₃

methane-d3

¹A₁

C_3v

159

SiH₂D₂

silane-d2

160

SiH₄

Silane

¹A₁

T_d

161

GeH₄

Germane

¹A₁

T_d

162

SiH₅⁺

Silane, protonated

163

Nitrogen atom

⁴S

K_h

164

N^-

Nitrogen atom anion

³S

K_h

165

N⁺

Nitrogen atom cation

³P

K_h

166

Phosphorus atom

⁴S

K_h

167

P^-

Phosphorus atom anion

³P

K_h

168

P⁺

Phosphorus atom cation

³P

K_h

169

Vanadium atom

⁴F

K_h

170

V⁺

Vanadium atom cation

⁵D

K_h

171

Arsenic atomic

⁴S

K_h

172

As^-

Arsenic anion

³P

K_h

173

As⁺

Arsenic cation

³P

K_h

174

Imidogen

³Σ^-

C_∞v

175

Imidogen

¹Σ⁺

C_∞v

176

NH^-

Imidogen anion

²Π

C_∞v

177

NH⁺

imidogen cation

²Π

C_∞v

178

phosphorus monohydride

³Σ^-

C_∞v

179

phosphorus monohydride

¹Δ

C_∞v

180

PH^-

phosphorus monohydride anion

²Π

C_∞v

181

PH⁺

phosphorus monohydride cation

²Π

C_∞v

182

AsH

Arsenic monohydride

³Σ

C_∞v

183

AsH

Arsenic monohydride

¹Σ

C_∞v

184

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

185

ND₂

Amidogen-d2

²B₁

C_2v

186

NH₂

Amino radical

²B₁

C_2v

187

NH₂^-

amino anion

¹A₁

C_2v

188

NH₂⁺

Amino cation

³B₁

C_2v

189

NH₂⁺

Amino cation

¹A₁

C_2v

190

PH₂

Phosphino radical

²B₁

C_2v

191

PH₂^-

Phosphino anion

¹A₁

C_2v

192

PH₂⁺

Phosphino cation

¹A₁

C_2v

193

AsH₂

Arsenic dihydride

²A₁

C_2v

194

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

195

ND₃

Ammonia-d3

¹A₁

C_3v

196

NH₃

Ammonia

¹A₁

C_3v

197

NH₃^-

Ammonia anion

²A₁

C_3v

198

NH₃⁺

ammonia cation

²A₂^"

D_3h

199

PH₃

Phosphine

¹A₁

C_3v

200

PH₃⁺

Phosphine cation

²A₁

C_3v

201

AsH₃

Arsine

¹A₁

C_3v

202

AsH₃⁺

Arsine cation

²A₁

C_3v

203

NH₄

Ammonium radical

204

NH₄⁺

ammonium cation

¹A₁

T_d

205

PH₄

Phosphoranyl radical

206

PH₄⁺

phosphonium cation

207

Oxygen atom

³S

K_h

208

O^-

Oxygen atom anion

²P

K_h

209

O⁺

Oxygen atom cation

⁴S

K_h

210

Sulfur atom

³P

K_h

211

Sulfur atom

212

S^-

Sulfur atom anion

²P

K_h

213

S⁺

Sulfur atom cation

⁴S

K_h

214

Selenium atom

³P

K_h

215

Se^-

Selenium atom anion

²P

K_h

216

Se⁺

Selenium atom cation

⁴S

K_h

217

Hydroxyl-d

²Π

C_∞v

218

Hydroxyl radical

²Π

C_∞v

219

OH^-

hydroxide anion

¹Σ

C_∞v

220

OH⁺

hydoxyl cation

³Σ

C_∞v

221

OH⁺

hydoxyl cation

¹Σ

C_∞v

222

Mercapto-d

²Π

C_∞v

223

Mercapto radical

²Π

C_∞v

224

HS^-

mercapto anion

¹Σ

C_∞v

225

HS⁺

sulfur monohydride cation

³Σ

C_∞v

226

CrH

Chromium hydride

⁶Σ

C_∞v

227

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

228

HSe

Selenium monohydride

²Π

C_∞v

229

HSe^-

selenium monohydride anion

¹Σ

C_∞v

230

HSe⁺

selenium monohydride cation

³Σ

C_∞v

231

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

232

D₂O

Deuterium oxide

¹A₁

C_2v

233

H₂O

Water

¹A₁

C_2v

234

H₂O^-

water anion

²A₁

C_2v

235

H₂O^-

water anion

²A^'

C_s

236

H₂O⁺

water cation

²B₁

C_2v

237

HDO

Water-d1

¹A₁

C_2v

238

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

239

H₂S

Hydrogen sulfide

¹A₁

C_2v

240

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

241

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

242

H₂Se

Hydrogen selenide

¹A₁

C_2v

243

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

244

H₃O⁺

hydronium cation

¹A₁

C_3v

245

H₃S⁺

Sulfonium cation

¹A₁

C_3v

246

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

247

Fluorine atom

²P

K_h

248

F^-

Fluorine atom anion

¹S

K_h

249

F⁺

Fluorine atom cation

³S

K_h

250

F⁺

Fluorine atom cation

¹D

K_h

251

Chlorine atom

²P

K_h

252

Cl^-

Chlorine atom anion

¹S

K_h

253

Cl⁺

Chlorine atom cation

³P

K_h

254

Cl⁺

Chlorine atom cation

¹D

K_h

255

Bromine atom

²P

K_h

256

Br^-

Bromine atom anion

¹S

K_h

257

Br⁺

Bromine atom cation

³P

K_h

258

Hydrofluoric acid-d

¹Σ

C_∞v

259

Hydrogen fluoride

¹Σ

C_∞v

260

HF^-

hydrogen fluoride anion

²Σ

C_∞v

261

HF⁺

hydrogen fluoride cation

²Π

C_∞v

262

DCl

Hydrochloric acid-d

¹Σ

C_∞v

263

HCl

Hydrogen chloride

¹Σ

C_∞v

264

HCl^-

hydrogen chloride anion

²Σ

C_∞v

265

HCl⁺

hydrogen chloride cation

²Π

C_∞v

266

HBr

hydrogen bromide

¹Σ

C_∞v

267

HBr^-

hydrogen bromide anion

²Σ

C_∞v

268

HBr⁺

hydrogen bromide cation

²Π

C_∞v

269

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

270

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

271

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

272

Neon atom

¹S

K_h

273

Neon atom

274

Ne^-

Neon atom anion

²S

K_h

275

Ne⁺

Neon atom cation

²P

K_h

276

Argon atom

¹S

K_h

277

Ar^-

Argon atom anion

²S

K_h

278

Ar⁺

Argon atom cation

²P

K_h

279

Krypton atom

¹S

K_h

280

Kr⁺

Krypton cation

²P

K_h

281

HeLi⁺

Helium Lithium cation

282

NeH

neon hydrogen

²Σ

C_∞v

283

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

284

ArH⁺

Argon hydride cation

¹Σ

C_∞v

285

KrH⁺

Protonated Krypton

¹Σ

C_∞v

286

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

287

Li₂

Lithium diatomic

¹Σ_g

D_∞v

288

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

289

NaLi

lithium sodium

¹Σ

C_∞v

290

NaLi^-

lithium sodium anion

²Σ

C_∞v

291

LiK

Lithium Potassium

¹Σ

C_∞v

292

Na₂

Sodium diatomic

¹Σ_g

D_∞h

293

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

294

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

295

NaK

Sodium Potassium

¹Σ

C_∞v

296

NaK⁺

Sodium Potassium diatomic cation

297

K₂

Potassium diatomic

¹Σ_g

D_∞h

298

LiBe

Lithium Beryllium

²Σ

C_∞v

299

LiMg

Lithium magnesium

²Σ

C_∞v

300

NaBe

Sodium Beryllium

²Σ

C_∞v

301

NaMg

Sodium Magnesium

²Σ

C_∞v

302

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

303

Be₂

Beryllium diatomic

³Π_g

D_∞h

304

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

305

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

306

BeMg

Beryllium Magnesium

¹Σ

C_∞v

307

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

308

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

309

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

310

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

311

LiB

Lithium boride

³Π

C_∞v

312

LiAl

Lithium Aluminum

313

NaAl

Sodium aluminum

¹Σ

C_∞v

314

BeB

Beryllium monoboride

²Π

C_∞v

315

B₂

Boron diatomic

³Σ_g

D_∞h

316

B₂

Boron diatomic

¹Σ_g

D_∞h

317

B₂

Boron diatomic

⁵Σ_u

D_∞h

318

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

319

B₂⁺

Boron diatomic cation

²Π

D_∞h

320

BAl

Boron Aluminum

³Σ

C_∞v

321

Al₂

Aluminum diatomic

³Σ_g

D_∞h

322

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

323

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

324

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

325

BGa

Boron Gallium

³Σ

C_∞v

326

AlGa

Aluminum Gallium

³Σ

C_∞v

327

AlGa

Aluminum Gallium

¹Σ

C_∞v

328

Ga₂

Gallium diatomic

³P_iu

329

HBBH

Diborane(2)

³Σ_G

D_∞h

330

LiBH₄

Lithium borohydride

¹A₁

C_3v

331

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

332

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

333

B₂H₆

Diborane

¹A_g

D_2h

334

B₂H₆⁺

Diborane cation

335

Al₂H₆

dialane

¹A_G

D_2h

336

Ga₂H₆

digallane

¹A_G

D_2h

337

LiC

Lithium Carbide

⁴Σ

C_∞v

338

BeC

Beryllium Carbide

³Σ^-

C_∞v

339

BeC

Beryllium Carbide

340

CaC

Calcium monocarbide

341

boron monocarbide

⁴Σ^-

C_∞v

342

boron monocarbide

²Π

C_∞v

343

BC^-

boron monocarbide anion

³Π_u

C_∞v

344

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

345

BC⁺

boron monocarbide cation

³Σ

C_∞v

346

BC⁺

boron monocarbide cation

¹Σ

C_∞v

347

AlC

Aluminum carbide

⁴Σ

C_∞v

348

BSi

Boron silicide

⁴Σ

C_∞v

349

BSi

Boron silicide

²Σ

C_∞v

350

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

351

C₂

Carbon diatomic

³Π_u

D_∞h

352

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

353

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

354

C₂⁺

carbon diatomic cation

²Π

D_∞h

355

SiC

silicon monocarbide

³Σ

C_∞v

356

SiC

silicon monocarbide

¹Σ

C_∞v

357

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

358

SiC⁺

silicon monocarbide cation

²Π

C_∞v

359

Si₂

Silicon diatomic

³Σ_g

D_∞h

360

Si₂

Silicon diatomic

¹Σ_g

D_∞h

361

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

362

Si₂⁺

silcon diatomic cation

²Π

D_∞h

363

GeC

Germanium monocarbide

¹Σ

C_∞v

364

SiGe

Silicon Germanium

365

Ge₂

Germanium diatomic

³Σ_g

D_∞h

366

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

367

C₂H

Ethynyl radical

²Σ

C_∞v

368

C₂H^-

Ethynyl anion

¹Σ

C_∞v

369

C₂H⁺

Ethynyl cation

³Π

C_∞v

370

ZnCH₂

Zinc methylene

³B₁

C_2v

371

ZnCH₂

Zinc methylene

¹A₁

C_2v

372

ZnCH₂

Zinc methylene

¹A^'

C_s

373

C₂H₂

Acetylene

¹Σ_g

D_∞h

374

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

375

C₂H₂⁺

acetylene cation

376

CCH₂

vinylidene

³B₂

C_2v

377

H₂CC^-

vinylidene anion

378

HCCH^-

acetylene anion

379

HCCH^-

acetylene anion

380

CH₃Li

methyl lithium

¹A₁

C_3v

381

ZnCH₃

Zinc monomethyl

²A₁

C_3v

382

CH₂BH

methyleneborane

¹A₁

C_2v

383

C₂H₃

vinyl

²A^'

C_s

384

C₂H₃^-

vinyl anion

¹A^'

C_s

385

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

386

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

387

C₂H₄

Ethylene

¹A_g

D_2h

388

C₂H₄^-

Ethylene anion

²B_2g

D_2h

389

C₂H₄^-

Ethylene anion

²A_g

C_2h

390

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

391

C₂H₄⁺

Ethylene cation

²B₃

D₂

392

CH₃CH

methylmethylene

³A^"

C_s

393

CH₂SiH₂

silaethylene

¹A₁

C_2v

394

Si₂H₄

Disilene

395

CH₃BH₂

methylborane

¹A^'

C_s

396

C₂H₅

Ethyl radical

²A^'

C_s

397

C₂H₅^-

Ethyl anion

¹A^'

C_s

398

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

399

C₂H₆

Ethane

¹A_1g

D_3d

400

C₂H₆

Ethane

¹A₁^'

D_3h

401

C₂H₆⁺

ethane cation

²B_g

C_2h

402

C₂H₆⁺

ethane cation

²A_g

C_i

403

CH₃SiH₃

methyl silane

¹A₁

C₃

404

Si₂H₆

disilane

¹E_u

D_3d

405

GeH₃CH₃

methyl germane

¹A₁

C_3v

406

C₂H₇⁺

Ethane, protonated

¹A

C₂

407

LiN

Lithium Nitride

³Σ

C_∞v

408

LiN

Lithium Nitride

¹Σ

C_∞v

409

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

410

LiP

Lithium monophosphide

411

LiP

Lithium monophosphide

412

BeN

Beryllium mononitride

⁴Σ

C_∞v

413

BeN

Beryllium mononitride

²Π

C_∞v

414

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

415

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

416

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

417

MgN

Magnesium Nitride

418

MgN

Magnesium Nitride

419

BN^-

boron nitride anion

²Σ

C_∞v

420

AlN^-

aluminum mononitride anion

²Σ

C_∞v

421

AlN⁺

aluminum mononitride cation

²Π

C_∞v

422

Boron monophosphide

³Π

C_∞v

423

Boron monophosphide

¹Σ

C_∞v

424

AlP

Aluminum monophosphide

³Σ

C_∞v

425

AlP

Aluminum monophosphide

³Π

C_∞v

426

AlP

Aluminum monophosphide

¹Σ

C_∞v

427

GaN

Gallium mononitride

³Π

C_∞v

428

GaN

Gallium mononitride

¹Σ

C_∞v

429

GaP

Gallium monophosphide

³Σ

C_∞v

430

GaP

Gallium monophosphide

¹Σ

C_∞v

431

GaAs

Gallium arsenide

³Π

432

GaAs

Gallium arsenide

¹Σ

433

boron nitride

³Π

C_∞v

434

boron nitride

¹Σ

C_∞v

435

BN⁺

boron nitride cation

²Π

C_∞v

436

AlN

Aluminum nitride

³Π_i

C_∞v

437

AlN

Aluminum nitride

¹Σ

C_∞v

438

Cyano radical

²Σ

C_∞v

439

CN^-

cyanide anion

¹Σ

C_∞v

440

CN⁺

Cyano cation

¹Σ

C_∞v

441

Carbon monophosphide

²Σ

C_∞v

442

CP^-

carbon monophosphide anion

¹Σ

C_∞v

443

CP⁺

carbon monophosphide cation

³Σ

C_∞v

444

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

445

SiN

Silicon nitride

²Σ

C_∞v

446

SiN^-

silicon mononitride anion

¹Σ

C_∞v

447

SiN⁺

silicon mononitride cation

³Π

C_∞v

448

SiP

Silicon monophosphide

²Π

C_∞v

449

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

450

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

451

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

452

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

453

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

454

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

455

Phosphorus mononitride

¹Σ

C_∞v

456

PN^-

phosphorus nitride anion

²Π

C_∞v

457

PN⁺

phosphorus nitride cation

²Π

C_∞v

458

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

459

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

460

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

461

AsN

Arsenic mononitride

¹Σ

C_∞v

462

AsP

Arsenic monophosphide

¹Σ

C_∞v

463

As₂

Arsenic diatomic

¹Σ_g

D_∞h

464

HNB

hydrogen nitrogen boron

²Σ

C_∞v

465

HNC

hydrogen isocyanide

¹Σ

C_∞v

466

HCN

Hydrogen cyanide

¹Σ

C_∞v

467

HCN^-

Hydrogen cyanide anion

²A^'

C_s

468

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

469

HNC⁺

hydrogen isocyanide cation

470

HCP

Phosphaethyne

¹Σ

C_∞v

471

NNH

Dinitrogen monohydride

²A^'

C_s

472

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

473

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

474

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

475

LiNH₂

lithium amide

476

HBNH

Boranimine

¹Σ

C_∞v

477

CNH₂

Aminomethylidyne radical

²B₂

C_2v

478

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

479

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

480

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

481

HCNH

methyleneazane

²A^'

CS cis

482

HCNH

methyleneazane

²A^'

CS trans

483

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

484

N₂H₂

(E)-diazene

¹A_g

C_2h

485

N₂H₂

(Z)-Diazene

¹A₁

C_2v

486

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

487

CH₂NH

Methanimine

¹A^'

C_s

488

CH₂NH⁺

Methanimine cation

489

CHNH₂

aminomethylene

490

CHNH₂⁺

Aminocarbene cation

491

CH₂PH

Phosphaethene

¹A^'

C_s

492

BH₂NH₂

Boranamine

493

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

494

N₂H₄

Hydrazine

¹A

C₂

495

N₂H₄⁺

hydrazine cation

²A_G

C_2h

496

P₂H₄

Diphosphine

¹A

C₂

497

CH₃NH₂

methyl amine

¹A^'

C_s

498

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

499

CH₃PH₂

Methyl phosphine

¹A^'

C_s

500

SiH₃NH₂

Silane, amino

501

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

502

BH₃PH₃

borane phosphine

503

BH₃NH₃

borane ammonia

¹A₁

C_3v

504

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

505

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

506

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

507

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

508

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

509

N₂H₇⁺

ammonia ammonium dimer

510

LiO

lithium oxide

²Σ

C_∞v

511

LiO^-

lithium oxide anion

¹Σ

C_∞v

512

LiO^-

lithium oxide anion

³Σ

C_∞v

513

LiO⁺

lithium oxide cation

³Σ

C_∞v

514

LiO⁺

lithium oxide cation

¹Σ

C_∞v

515

LiS

Lithium monosulfide

²Π

C_∞v

516

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

517

NaO

sodium monoxide

²Σ

C_∞v

518

NaO^-

sodium oxide anion

¹Σ

C_∞v

519

NaO⁺

sodium oxide cation

³Σ

C_∞v

520

Potassium monoxide

²Σ

C_∞v

521

KO⁺

Potassium monoxide cation

³Σ

C_∞v

522

NaS

Sodium sulfide

²Π

C_∞v

523

BeO

beryllium oxide

¹Σ

C_∞v

524

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

525

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

526

BeS

beryllium sulfide

¹Σ

C_∞v

527

MgO

magnesium oxide

¹Σ⁺

C_∞v

528

MgO^-

magnesium oxide anion

²Σ

C_∞v

529

MgO⁺

magnesium oxide cation

²Π

C_∞v

530

CaO

Calcium monoxide

¹Σ

C_∞v

531

MgS

magnesium sulfide

¹Σ

C_∞v

532

MgS^-

magnesium sulfide anion

²Σ

C_∞v

533

MgS⁺

magnesium sulfide cation

²Π

C_∞v

534

CaS

Calcium sulfide

¹Σ

C_∞v

535

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

536

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

537

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

538

boron monoxide

²Σ

C_∞v

539

BO^-

boron monoxide anion

¹Σ

C_∞v

540

AlO

Aluminum monoxide

²Σ

C_∞v

541

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

542

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

543

boron sulfide

²Σ

C_∞v

544

BS^-

boron monosulfide anion

¹Σ

C_∞v

545

BS⁺

boron monosulfide cation

¹Σ

C_∞v

546

AlS

Aluminum sulfide

²Σ

C_∞v

547

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

548

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

549

ScO

Scandium monoxide

²Σ

C_∞v

550

GaO

Gallium monoxide

²Σ

C_∞v

551

BO⁺

boron monoxide cation

¹Σ

C_∞v

552

Carbon monoxide

¹Σ

C_∞v

553

Carbon monoxide

³Π

C_∞v

554

CO^-

carbon monoxide anion

²Π

C_∞v

555

CO⁺

carbon monoxide cation

²Σ

C_∞v

556

carbon monosulfide

¹Σ

C_∞v

557

CS^-

carbon monosulfide anion

²Π

C_∞v

558

CS⁺

carbon monosulfide cation

²Σ

C_∞v

559

SiO

Silicon monoxide

¹Σ

C_∞v

560

SiO^-

silicon monoxide anion

²Π

C_∞v

561

SiO⁺

silicon monoxide cation

²Σ

C_∞v

562

SiS

silicon monosulfide

¹Σ

C_∞v

563

SiS^-

silicon monosulfide anion

²Π

C_∞v

564

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

565

TiO

Titanium monoxide

³Δ

C_∞v

566

CSe^-

Carbon monoselenide anion

²Π

C_∞v

567

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

568

GeO

Germanium monoxide

¹Σ

C_∞v

569

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

570

GeS

Germanium monosulfide

¹Σ

C_∞v

571

SiSe

Silicon Monoselenide

572

SiSe⁺

Silicon Monoselenide cation

573

Nitric oxide

²Π

C_∞v

574

NO^-

nitric oxide anion

³Σ

C_∞v

575

NO^-

nitric oxide anion

¹Δ

C_∞v

576

NO⁺

nitric oxide cation

¹Σ

C_∞v

577

Mononitrogen monosulfide

²Π

C_∞v

578

NS^-

nitrogen sulfide anion

³Σ

C_∞v

579

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

580

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

581

Phosphorus monoxide

²Π

C_∞v

582

PO^-

phosphorus monoxide anion

³Σ

C_∞v

583

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

584

phosphorus sulfide

²Σ

C_∞v

585

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

586

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

587

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

588

Vanadium monoxide

⁴Σ^-

589

AsO

Arsenic monoxide

²Π

C_∞v

590

NSe

Nitrogen monoselenide

²Π

C_∞v

591

AsS

Arsenic monosulfide

²Π

C_∞v

592

PSe

Phosphorus monoselenide

²Π

C_∞v

593

AsSe

Arsenic monoselenide

²Π

C_∞v

594

O₂

Oxygen diatomic

³Σ_g

D_∞h

595

O₂

Oxygen diatomic

¹Δ_g

D_∞h

596

O₂^-

oxygen diatomic anion

²Π

D_∞h

597

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

598

Sulfur monoxide

³Σ

C_∞v

599

Sulfur monoxide

¹Σ

C_∞v

600

SO^-

sulfur monoxide anion

²Π

C_∞v

601

SO⁺

sulfur monoxide cation

²Π

C_∞v

602

S₂

Sulfur diatomic

³Σ_g

D_∞h

603

S₂

Sulfur diatomic

¹Σ

D_∞h

604

S₂^-

sulfur diatomic anion

²Π

D_∞h

605

S₂⁺

sulfur diatomic cation

²Π

D_∞h

606

SeO

Selenium monoxide

³Σ

C_∞v

607

SeO

Selenium monoxide

¹?

C_∞v

608

SeO^-

selenium monoxide anion

²Π

C_∞v

609

SeO⁺

selenium monoxide cation

²Π

C_∞v

610

SeS^-

selenium monosulfide anion

²Π

C_∞v

611

SeS⁺

selenium monosulfide cation

²Π

C_∞v

612

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

613

Se₂^-

selenium diatomic anion

²Π

D_∞h

614

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

615

LiOH

lithium hydroxide

¹Σ

C_∞v

616

NaOH

sodium hydroxide

¹Σ

C_∞v

617

KOH

Potassium hydroxide

¹Σ

C_∞v

618

BeOH

beryllium monohydroxide

²A^'

C_s

619

BeOH

beryllium monohydroxide

²Σ

C_∞v

620

MgOH

magnesium hydroxide

²A^'

C_s

621

HBO

Boron hydride oxide

¹Σ

C_∞v

622

HBS

hydrogen boron sulfide

¹Σ

C_∞v

623

COH

Hydroxymethylidyne

624

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

625

HCO

Formyl radical

²A^'

C_s

626

HCO^-

formyl anion

¹A^'

C_s

627

HCO⁺

Formyl cation

¹Σ

C_∞v

628

HCS

Thioformyl radical

²A^'

C_s

629

HCS^-

Thioformyl anion

¹A^'

C_s

630

HCS⁺

Thioformyl cation

¹Σ

C_∞v

631

HNO

Nitrosyl hydride

¹A^'

C_s

632

HNO^-

Nitrosyl hydride anion

²A^"

C_s

633

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

634

NOH

Hydroxyimidogen

³A^"

C_s

635

NOH⁺

O-protonated nitric oxide

²A^'

C_s

636

HNS

Sulfur imide

¹A^'

C_s

637

HNS^-

Sulfur imide anion

²A

C_s

638

HO₂

Hydroperoxy radical

²A^"

C_s

639

HO₂^-

Hydroperoxy anion

¹A^'

C_s

640

HO₂⁺

Hydroperoxy cation

³A^"

C_s

641

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

642

HSO⁺

Sulfur Monoxide, S-protonated

643

SOH

Sulfur Hydroxide

644

SOH⁺

Sulfur Monoxide, protonated

645

HS₂

Thiosulfeno radical

²A^"

C_s

646

H₂CO

Formaldehyde

¹A₁

C_2v

647

H₂CO^-

formaldehyde anion

²A^'

C_s

648

H₂CO^-

formaldehyde anion

649

H₂CO⁺

formaldehyde cation

²B₂

C_2v

650

HOCH

hydroxycarbene

¹A^'

CS trans

651

HOCH

hydroxycarbene

¹A^'

CS cis

652

H₂CS

Thioformaldehyde

¹A₁

C_2v

653

H₂CS^-

thioformaldehyde anion

654

H₂CS^-

thioformaldehyde anion

655

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

656

H₂NO

nitroxide

²B₁

C_2v

657

H₂NO

nitroxide

²A^'

C_s

658

H₂O₂

Hydrogen peroxide

¹A

C₂

659

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

660

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

661

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

662

H₂OO

water oxide

663

HOSH

hydrogen thioperoxide

664

H₂S₂

Disulfane

¹A

C₂

665

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

666

CH₂OH

Hydroxymethyl radical

²A

C₁

667

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

668

CH₃O

Methoxy radical

²A^'

C₁

669

CH₃O^-

methoxy anion

¹A₁

C_3v

670

CH₃O⁺

Methoxy cation

³A₁

C_3v

671

CH₃S

thiomethoxy

²A^'

C_3v

672

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

673

NH₂OH

hydroxylamine

¹A^'

C_s

674

NH₂OH⁺

Hydroxylamine cation

675

NH₃O

Ammonia Oxide

¹A₁

C_3v

676

H₂POH

Phosphinous acid

¹A₁^'

CS trans

677

H₂POH

Phosphinous acid

¹A₁^'

CS cis

678

H₃PO

Phosphine oxide

¹A₁

C_3v

679

NH₂SH

Thiohydroxylamine

680

NH₂SH

Thiohydroxylamine

681

NH₃S

sulfidoazane

682

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

683

CH₃OH

Methyl alcohol

¹A^'

C_s

684

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

685

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

686

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

687

CH₃OH⁺

Methyl alcohol cation

²A

C₁

688

CH₃SH

Methanethiol

¹A^'

C_s

689

CH₃SH⁺

Methanethiol cation

²A^"

C_s

690

SiH₃OH

silanol

691

NH₂OH₂⁺

protonated hydroxylamine

692

NH₃OH⁺

N-protonated hydroxylamine

693

H₂OH₂O

water dimer

¹A^'

C_s

694

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

695

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

696

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

697

LiF

lithium fluoride

¹Σ

C_∞v

698

LiCl

lithium chloride

¹Σ

C_∞v

699

LiCl^-

lithium chloride anion

²Σ

C_∞v

700

LiCl⁺

lithium chloride cation

²Π

C_∞v

701

NaF

sodium fluoride

¹Σ

C_∞v

702

NaF^-

sodium fluoride anion

²Σ

C_∞v

703

NaF⁺

sodium fluoride cation

²Σ

C_∞v

704

Potassium Fluoride

¹Σ

C_∞v

705

NaCl

Sodium Chloride

¹Σ

C_∞v

706

NaCl^-

sodium chloride anion

²Σ

C_∞v

707

NaCl⁺

sodium chloride cation

²Π

C_∞v

708

KCl

Potassium Chloride

¹Σ

C_∞v

709

LiBr

Lithium Bromide

¹Σ

C_∞v

710

LiBr^-

lithium bromide anion

²Σ

C_∞v

711

LiBr⁺

lithium bromide cation

²Π

C_∞v

712

NaBr

Sodium Bromide

¹Σ

C_∞v

713

NaBr^-

sodium bromide anion

²Σ

C_∞v

714

NaBr⁺

sodium bromide cation

²Π

C_∞v

715

KBr

Potassium Bromide

¹Σ

C_∞v

716

LiF^-

lithium fluoride anion

²Σ

C_∞v

717

LiF⁺

lithium fluoride cation

²Π

C_∞v

718

BeF

Beryllium monofluoride

²Σ

C_∞v

719

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

720

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

721

BeCl

beryllium monochloride

²Σ

C_∞v

722

MgF

Magnesium monofluoride

²Σ

C_∞v

723

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

724

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

725

MgCl

magnesium monochloride

²Σ

C_∞v

726

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

727

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

728

TiCl

Titanium Monochloride

⁴Σ

C_∞v

729

ZnF

Zinc monofluoride

²Σ

C_∞v

730

ZnCl

Zinc monochloride

²Σ

C_∞v

731

CaBr

Calcium monobromide

732

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

733

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

734

Boron monofluoride

¹Σ

C_∞v

735

BF^-

Boron monofluoride anion

²Π

C_∞v

736

BF⁺

Boron monofluoride cation

²Σ

C_∞v

737

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

738

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

739

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

740

BCl

boron monochloride

¹Σ

C_∞v

741

BCl^-

boron monochloride anion

²Π

C_∞v

742

BCl⁺

boron monochloride cation

²Σ

C_∞v

743

AlCl

Aluminum monochloride

¹Σ

C_∞v

744

AlCl^-

aluminum monochloride anion

²Π

C_∞v

745

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

746

ScF

Scandium monofluoride

¹Σ

C_∞v

747

BBr

Boron monobromide

¹Σ

C_∞v

748

GaF

Gallium monofluoride

¹Σ

C_∞v

749

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

750

AlBr

Aluminum monobromide

751

GaCl

Gallium monochloride

¹Σ_G

C_∞v

752

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

753

Fluoromethylidyne

²Π

C_∞v

754

CF^-

carbon monofluoride anion

³Σ

C_∞v

755

CF^-

carbon monofluoride anion

¹Σ

C_∞v

756

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

757

CCl

carbon monochloride

²Π

C_∞v

758

CCl^-

carbon monochloride anion

³Σ

C_∞v

759

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

760

SiF

silicon monofluoride

²Π

C_∞v

761

SiF^-

silicon monofluoride anion

³Σ

C_∞v

762

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

763

SiCl

Clorosilylidyne

²Π

C_∞v

764

SiCl^-

silicon monochloride anion

³Σ

C_∞v

765

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

766

CBr

Carbon monobromide

²Π

C_∞v

767

GeF

Germanium monofluoride

²Π

C_∞v

768

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

769

GeCl

Germanium monochloride

²Π

C_∞v

770

GeCl⁺

Germanium monochloride cation

771

SiBr

Silicon monobromide

²Π

C_∞v

772

SiBr⁺

Silicon monobromide cation

773

nitrogen fluoride

³Σ

C_∞v

774

nitrogen fluoride

¹Σ

C_∞v

775

NF^-

nitrogen monofluorine anion

²Π

C_∞v

776

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

777

NCl

nitrogen monochloride

³Σ

C_∞v

778

NCl

nitrogen monochloride

¹Σ

C_∞v

779

NCl^-

nitrogen monochloride anion

²Π

C_∞v

780

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

781

phosphorus monofluoride

³Σ

C_∞v

782

phosphorus monofluoride

¹Δ

C_∞v

783

PF^-

phosphorus monofluoride anion

²Π

C_∞v

784

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

785

PCl

phosphorus chloride

³Σ

C_∞v

786

PCl

phosphorus chloride

¹Σ

C_∞v

787

PCl^-

phosphorus monochloride anion

²Π

C_∞v

788

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

789

AsF

Arsenic monofluoride

³Σ

C_∞v

790

AsF

Arsenic monofluoride

¹Δ

C_∞v

791

NBr

nitrogen monobromide

³Σ^-

C_∞v

792

AsCl

Arsenic monochloride

³Σ

C_∞v

793

PBr

Phosphorus monobromide

794

Oxygen monofluoride

²Π

C_∞v

795

FO^-

flourine oxide anion

¹Σ

C_∞v

796

FO⁺

fluorine monoxide cation

³Σ

C_∞v

797

ClO

Monochlorine monoxide

²Π

C_∞v

798

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

799

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

800

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

801

Monosulfur monofluoride

²Π

C_∞v

802

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

803

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

804

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

805

SCl

sulfur monochloride

²Π

C_∞v

806

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

807

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

808

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

809

BrO

Bromine monoxide

²Π

C_∞v

810

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

811

SeF

Selenium monofluoride

²Π

C_∞v

812

SeCl

Selenium monochloride

²Π

C_∞v

813

BrCl

Bromine monochloride

¹Σ

C_∞v

814

F₂

Fluorine diatomic

¹Σ_g

D_∞h

815

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

816

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

817

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

818

ClF⁺

clorine monofluoride cation

²Π

C_∞v

819

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

820

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

821

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

822

BrF

Bromine monofluoride

¹Σ

C_∞v

823

BrF^-

bromine fluoride anion

²Σ

C_∞v

824

BrF⁺

bromine fluoride cation

²Π

C_∞v

825

BrCl^-

bromine chloride anion

²Σ

C_∞v

826

BrCl⁺

bromine chloride cation

²Π

C_∞v

827

Br₂

Bromine diatomic

¹Σ_g

D_∞h

828

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

829

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

830

HCF

Fluoromethylene

¹A^'

C_s

831

HCF

Fluoromethylene

³A^"

C_s

832

HCCl

Chloromethylene

¹A^'

C_s

833

HCCl

Chloromethylene

³A^"

C_s

834

CHBr

bromomethylene

¹A^'

C_s

835

CHBr

bromomethylene

³A^"

C_s

836

HOF

Hypofluorous acid

¹A^'

C_s

837

DOCl

Hypochlorous acid-d

¹A^'

C_s

838

HOCl

hypochlorous acid

¹A^'

C_s

839

HOCl⁺

hypochlorous acid cation

840

HOBr

Hypobromous acid

¹A^'

C_s

841

HOBr⁺

Hypobromous acid cation

²A^"

C_s

842

F₂H⁺

Fluorine, protonated

¹A^'

C_s

843

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

844

ClFH⁺

Chlorine fluoride, F-protonated

845

FClH⁺

Chlorine fluoride, Cl-protonated

846

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

847

CH₂Br

bromomethyl radical

²A^'

C_s

848

CH₂Br

bromomethyl radical

849

CH₂F

fluoromethyl radical

²A

C_s

850

CH₂F⁺

fluoromethyl cation

851

CH₂Cl⁺

chloromethyl cation

852

CH₂Cl

chloromethyl radical

²A^'

C_s

853

CH₂Cl

chloromethyl radical

²B₁

C_2v

854

NH₂F

monofluoroamine

¹A^'

C_s

855

NH₂Cl

chloramine

¹A^'

C_s

856

CH₃F⁺

methyl fluoride cation

857

CD₃F

methylfluoride-d3

¹A₁

C_3v

858

CH₃F

Methyl fluoride

¹A₁

C_3v

859

CD₃Cl

methyl chloride d3

¹A₁

C_3v

860

CH₃Cl

Methyl chloride

¹A₁

C_3v

861

CH₃Cl⁺

Methyl chloride cation

862

SiH₃F

monofluorosilane

¹A₁

C_3v

863

SiH₃Cl

chlorosilane

¹A₁

C₁

864

CH₃Br

methyl bromide

¹A₁

C_3v

865

SiH₃Br

bromosilane

¹A₁

C_3v

866

NH₃Cl⁺

protonated monochloroammonia

867

CH₃ClH⁺

methyl chloride, protonated

868

NH₄Cl

Ammonium chloride

869

LiNe⁺

Lithium Neon cation

870

Ne₂

Neon diatomic

¹Σ_g

D_∞h

871

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

872

Ar₂

Argon diatomic

¹S_g

D_∞h

873

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

874

Li₃

Lithium trimer

²B₂

C_2v

875

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

876

C₃

carbon trimer

¹Σ_g

D_∞h

877

C₃

carbon trimer

¹A₁

C_2v

878

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

879

C₃H₃

cyclopropenyl radical

²A^'

C_s

880

C₃H₃

Propargyl radical

²B₁

C_s

881

C₃H₃^-

Propargyl anion

¹A^'

C_s

882

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

883

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

884

C₃H₄

cyclopropene

¹A₁

C_2v

885

CH₂CCH₂

allene

¹A₁

D_2d

886

CH₃CCH

propyne

¹A^'

C_3v

887

C₃H₅

Allyl radical

²A₂

C_2v

888

C₃H₅⁺

Allyl cation

¹A₁

C_2v

889

CH₃CHCH

1-propenyl radical

²A^'

C_s

890

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

891

C₃H₆

Cyclopropane

¹A₁^'

D_3h

892

CH₂CHCH₃

Propene

¹A^'

C_s

893

C₃H₇

n-Propyl radical

²A^"

C₁

894

C₃H₇⁺

cyclopropane, protonated

895

CH₃CHCH₃

Isopropyl radical

²A

C₂

896

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

897

C₃H₈

Propane

¹A₁

C_2v

898

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

899

Si₃H₈

trisilane

900

LiCN

lithium cyanide

¹Σ

C*V LiCN

901

LiCN

lithium cyanide

¹A^'

C_s

902

LiCN

lithium cyanide

¹Σ

C*V LiNC

903

NaCN

Sodium Cyanide

¹Σ

C_∞v

904

NaCN

Sodium Cyanide

¹A

C_s

905

NaCN

Sodium Cyanide

¹Σ

C_∞v

906

KCN

Potassium cyanide

¹Σ

C_∞v

907

KCN

Potassium cyanide

¹Σ

C_∞v

908

KCN

Potassium cyanide

¹A^'

C_s

909

ZnCN

Zinc monocyanide

²Σ

C_∞v

910

ZnNC

Zinc isocyanide

²Σ

C_∞v

911

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

912

NCN

Cyanoimidogen

³Σ_g

D_∞h

913

NCN

Cyanoimidogen

¹Σ_g

D_∞h

914

N₃

azide radical

²Π_g

D_∞h

915

N₃^-

azide anion

¹Σ_G

D_∞h

916

N₃⁺

azide cation

³Σ_g

D_∞h

917

N₃⁺

azide cation

³Σ

C_∞v

918

HCCN

cyanomethylene

³A^"

C_s

919

HCCN

cyanomethylene

³Σ

C_∞v

920

HCCN

cyanomethylene

921

HN₃

hydrogen azide

¹A^'

C_s

922

HN₃⁺

Hydrazoic acid cation

923

HNCNH

diiminomethane

¹A

C₂

924

CH₂N₂

diazirine

¹A₁

C_2v

925

CH₂NN

diazomethane

¹A₁

C_2v

926

NH₂CN

cyanamide

¹A^'

C_s

927

NH₂CN

cyanamide

¹A₁

C_2v

928

HNNNH⁺

1,2-Triazadienium

929

NH₂NN⁺

hydrazoic acid, protonated

930

CH₃CN

Acetonitrile

¹A₁

C_3v

931

CH₃CN^-

acetonitrile anion

²E

C_3v

932

CH₃CN^-

acetonitrile anion

²A^'

C_s

933

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

934

CHNCH₂

2H-Azirine

935

CHNHCH

1H-Azirine

936

H₂CCNH

Ethenimine

937

H₂CNCH

methyleneaminomethylene

938

HCCNH₂

Ethynamine

939

HCNCH₂⁺

2H-Azirine cation

940

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

941

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

942

NH₂CNH⁺

cyanamide, cn protonated

943

NH₃CN⁺

cyanamide, amine protonated

944

CH₂CHNH

vinylazine

²A^"

CS cis

945

CH₂CHNH

vinylazine

²A^"

CS trans

946

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

947

C₂H₅N

Aziridine

¹A^'

C₁

948

CH₂CHNH₂

aminoethene

¹A

C₁

949

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

950

CH₃CHNH

ethanimine

¹A^'

CS NH up

951

CH₃CHNH

ethanimine

¹A^'

CS NH down

952

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

953

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

954

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

955

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

956

CH₃CH₂NH₂

Ethylamine

957

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

958

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

959

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

960

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

961

Li₂O

dilithium oxide

¹Σ_g

D_∞h

962

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

963

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

964

Li₂S

dilithium sulfide

¹A₁

C_2v

965

Na₂O

disodium monoxide

¹Σ_g

Linear

966

Na₂O

disodium monoxide

¹A₁

C_2v

967

Na₂S

Sodium sulfide

968

Na₂S

Sodium sulfide

969

NaO₂

Sodium superoxide

970

CCO

Dicarbon monoxide

³Σ

C_∞v

971

CCO

Dicarbon monoxide

¹Π

C_∞v

972

CNO^-

fulminate

¹Σ

C_∞v

973

NCO

isocyanato radical

²Π

C_∞v

974

NCO^-

cyanate

¹Σ

C_∞v

975

SCN

thiocyanato radical

²Π

C_∞v

976

SCN^-

thiocyanide anion

¹Σ

C_∞v

977

BO₂

Boron dioxide

²A^'

D_∞h

978

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

979

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

980

N₂O

Nitrous oxide

¹Σ

C_∞v

981

N₂O^-

Nitrous oxide anion

²A^'

C_s

982

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

983

NNS

Nitrogen sulfide

¹Σ

C_∞v

984

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

985

CO₂

Carbon dioxide

¹Σ_g

D_∞h

986

CO₂^-

Carbon dioxide anion

²A₁

C_2v

987

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

988

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

989

OCS

Carbonyl sulfide

¹Σ

C_∞v

990

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

991

SiO₂

silicon dioxide

¹Σ_g

D_∞h

992

CS₂

Carbon disulfide

¹Σ_g

D_∞h

993

CS₂^-

Carbon disulfide anion

²A₁

C_2v

994

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

995

TiO₂

Titanium dioxide

¹A₁

C_2v

996

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

997

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

998

OCSe

Carbonyl selenide

¹Σ

C_∞v

999

SCSe

Carbon sulfide selenide

1000

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1001

CSe₂

Carbon diselenide

¹A₁

D_∞h

1002

NO₂

Nitrogen dioxide

²A₁

C_2v

1003

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1004

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1005

NSO

sulfinyl amidogen

1006

PO₂

Phosphorus dioxide

²A₁

C_2v

1007

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1008

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1009

SNO

Nitrogen oxide sulfide

1010

AsO₂

Aresenic dioxide

²A₁

C_2v

1011

O₃

Ozone

¹A₁

C_s

1012

O₃^-

Ozone anion

²B₁

C_2v

1013

O₃⁺

Ozone cation

²A₁

C_2v

1014

SO₂

Sulfur dioxide

¹A₁

C_2v

1015

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1016

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1017

SSO

Disulfur monoxide

¹A^'

C_s

1018

S₃

Sulfur trimer

¹A₁

C_2v

1019

S₃

Sulfur trimer

1020

S₃^-

Sulfur trimer anion

²B₁

C_2v

1021

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1022

SeO₂

Selenium dioxide

¹A₁

C_2v

1023

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1024

HCCO

ketenyl radical

²Π

C_∞v

1025

HCCO

ketenyl radical

²A^"

C_s

1026

HCNO

fulminic acid

¹Σ

C_∞v

1027

HCNO

fulminic acid

¹A^'

C_s

1028

HNCO

Isocyanic acid

¹A^'

C_s

1029

HNCS

Isothiocyanic acid

1030

HNCS

Isothiocyanic acid

1031

HSCN

thiocyanic acid

¹A^'

C_s

1032

HCO₂^-

formate anion

¹A₁

C_2v

1033

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1034

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1035

HCOO

formate neutral radical

²A^'

C_s

1036

HOCO

Hydrocarboxyl radical

¹A^'

cis

1037

HOCO

Hydrocarboxyl radical

¹A^'

trans

1038

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1039

HNO₂

Nitrous acid

¹A^'

C_s

1040

HNO₂⁺

nitrous acid cation

²A^'

C_s

1041

O₃H⁺

protonated ozone

¹A^'

C_s

1042

O₃H⁺

protonated ozone

1043

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1044

C₂H₂O

Oxirene

¹A₁

C_2v

1045

CH₂CO

Ketene

¹A₁

C_2v

1046

CH₂CO⁺

Ketene cation

²B₁

C_2v

1047

CH₂CS

Thioketene

1048

Be(OH)₂

Beryllium hydroxide

1049

Be(OH)₂

Beryllium hydroxide

1050

Be(OH)₂

Beryllium hydroxide

1051

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1052

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1053

NH₂NO

Nitrosamide

¹A

C₁

1054

H₂COO

Dioxymethyl radical

²A^'

C_s

1055

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1056

HCOOH

Formic acid

¹A^'

C_s

1057

HCOOH

Formic acid

1058

H₂O₃

Hydrogen trioxide

¹A

C₂

1059

HSSSH

trisulfane

¹A

C₂

1060

HSSSH

trisulfane

¹A^'

C_s

1061

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1062

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1063

BH₃CO

Borane carbonyl

¹A₁

C_3v

1064

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1065

CH₂CHO

Vinyloxy radical

²A^"

C_s

1066

CH₂COH⁺

ketene, protonated

1067

CH₃CO

Acetyl radical

²A^'

C_s

1068

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1069

CH₂NOH

formaldoxime

¹A^'

C_s

1070

CH₃NO

nitrosomethane

¹A^'

C_s

1071

CHONH₂

formamide

¹A^'

Planar

1072

CHONH₂

formamide

¹A

Non-Planar

1073

CNOH₃

1,2-oxaziridine

¹A

C₁

1074

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1075

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1076

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1077

CHSNH₂

thioformamide

1078

NHCHSH

Methanimidothioic acid

1079

CH₂OOH

CH2OOH radical

²A

C₁

1080

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1081

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1082

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1083

C₂H₄O⁺

ethylene oxide cation

1084

CH₂CHOH

ethenol

¹A^'

C_s

1085

CH₃CHO

Acetaldehyde

¹A^'

C_s

1086

CH₃CHO⁺

acetaldehyde cation

1087

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1088

C₂H₄S

Thiirane

¹A₁

C_2v

1089

CH₂CHSH

Ethenethiol

1090

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1091

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1092

NH₂CHOH⁺

Formamide, O-protonated

1093

CH₂(OH)₂

methanediol

¹A

C₂

1094

CH₃SSH

Hydrogen methyl disulfide

1095

HSCH₂SH

Methanedithiol

1096

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1097

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1098

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1099

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1100

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1101

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1102

CH₃OCH₂

methoxymethyl radical

²A

C₁

1103

NH₂CH₂OH

aminomethanol

1104

CH₃CH₂OH

Ethanol

¹A^'

C_s

1105

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1106

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1107

CH₃CH₂SH

ethanethiol

¹A

C₁

1108

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1109

CH₃SCH₃⁺

dimethyl sulfide cation

1110

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1111

CuF₂

Copper difluoride

²Π_g

D_∞h

1112

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1113

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1114

ClCN

chlorocyanogen

¹Σ

C_∞v

1115

BrCN

Cyanogen bromide

¹Σ

C_∞v

1116

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1117

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1118

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1119

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1120

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1121

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1122

CaBr₂

Calcium dibromide

1123

FCO

Carbonyl fluoride

²A^'

C_s

1124

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1125

ClCO

carbonyl monochloride

²A^'

C_s

1126

BF₂

Boron difluoride radical

²A₁

C_2v

1127

FNO

Nitrosyl fluoride

¹A^'

C_s

1128

ClNO

Nitrosyl chloride

¹A^'

C_s

1129

FNS

Thionitrosyl fluoride

¹A^'

C_s

1130

FSN

Thiazyl fluoride

¹A^'

C_s

1131

OPCl

Phosphorus oxychloride

1132

BrNO

Nitrosyl bromide

¹A^'

C_s

1133

CF₂

Difluoromethylene

¹A₁

D_∞h

1134

CF₂

Difluoromethylene

³B₁

C_2v

1135

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1136

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1137

CFCl

chlorofluoromethylene

¹A^'

C_s

1138

SiF₂

Silicon difluoride

¹A₁

C_2v

1139

SiF₂

Silicon difluoride

³B₁

C_2v

1140

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1141

CCl₂

dichloromethylene

¹A₁

C_2v

1142

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1143

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1144

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1145

GeF₂

Germanium difluoride

¹A₁

C_2v

1146

GeCl₂

Germanium dichloride

¹A₁

C_2v

1147

CBr₂

dibromomethylene

¹A₁

C_2v

1148

CBr₂

dibromomethylene

³B₁

C_2v

1149

FOO

Dioxygen monofluoride radical

²A^"

C_s

1150

ClOO

chloroperoxy radical

²A^"

C_s

1151

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1152

OClO

Chlorine dioxide

²B₁

D_∞h

1153

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1154

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1155

ClSO

Sulfur chloride oxide

²A^"

C_s

1156

ClS₂

Sulfur chloride

²A^"

C_s

1157

BrOO

Bromine dioxide

1158

OBrO

Bromine dioxide radical

²B₁

C_2v

1159

NF₂

Difluoroamino radical

²B₁

C_2v

1160

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1161

PF₂

Phosphorus difluoride

1162

FClO

chlorosyl fluoride

¹A^'

C_s

1163

F₂O

Difluorine monoxide

¹A₁

C_2v

1164

ClOF

Chlorine hypofluorite

¹A^'

C_s

1165

SF₂

sulfur difluoride

¹A₁

C_2v

1166

SF₂^-

sulfur difluoride anion

²A^'

C_s

1167

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1168

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1169

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1170

SCl₂

Sulfur dichloride

¹A₁

C_2v

1171

BrOCl

Bromine hypochlorite

¹A^'

C_s

1172

BrOBr

Bromine oxide

¹A₁

C_2v

1173

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1174

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1175

SFCl

Sulfur chloride fluoride

1176

HCCF

Fluoroacetylene

¹Σ

C_∞v

1177

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1178

HCCCl

Chloroacetylene

¹Σ

C_∞v

1179

HCCBr

bromoacetylene

¹Σ

C_∞v

1180

HFCO

formyl fluoride

¹A^'

C_s

1181

HFCO⁺

formyl fluoride cation

²A^'

C_s

1182

COHCl

Formyl chloride

¹A^'

C_s

1183

COHBr

Formyl bromide

¹A^'

C_s

1184

BHF₂

Difluoroborane

¹A₁

C_2v

1185

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1186

CHCl₂

dichloromethyl radical

²B₁

C_2v

1187

CHCl₂

dichloromethyl radical

²A^'

C_s

1188

CHF₂

difluoromethyl radical

²A

C_s

1189

CHF₂⁺

difluoromethyl cation

1190

CHFCl

Chlorofluoromethyl radical

1191

CHFCl⁺

Chlorofluoromethyl cation

1192

CHCl₂⁺

dichloromethyl cation

1193

CHBr₂

dibromomethyl radical

1194

HOClO

Chlorous acid

¹A

C₁

1195

NHF₂

difluoramine

1196

NHCl₂

dichloroamine

1197

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1198

SiH₂F₂

difluorosilane

1199

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1200

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1201

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1202

CH₂Br₂

dibromomethane

¹A₁

C_2v

1203

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1204

CH₃MgBr

Methyl Magnesium Bromide

1205

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1206

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1207

C₂H₃Br

vinyl bromide

¹A^'

C_s

1208

CH₂FOH

fluoromethanol

1209

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1210

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1211

CHClCH₃

1-chloroethyl radical

²A

C₁

1212

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1213

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1214

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1215

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1216

C₄

Carbon tetramer

³Σ_g

D_∞h

1217

C₄

Carbon tetramer

1218

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1219

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1220

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1221

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1222

C₄H₄

cyclobutadiene

¹A_g

D_2h

1223

C₄H₄

Tetrahedrane

1224

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1225

C₄H₆

1-Methylcyclopropene

¹A

C₁

1226

C₄H₆

Cyclobutene

¹A₁

C_2v

1227

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1228

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1229

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1230

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1231

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1232

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1233

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1234

C₄H₈

methylcyclopropane

¹A^'

C_s

1235

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1236

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1237

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1238

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1239

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1240

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1241

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1242

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1243

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1244

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1245

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1246

Li₃N

trilithium nitride

¹A^'

D_3h

1247

Li₃N

trilithium nitride

¹A₁

C_3v

1248

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1249

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1250

P₄

Phosphorus tetramer

¹A₁

T_d

1251

As₄

Arsenic tetramer

¹A₁

T_d

1252

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1253

H₂CNCN

cyanamide, methylene

1254

HNCCNH

Ethenediimine

1255

C₃H₃N

acrylonitrile

¹A^'

C_s

1256

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1257

CH₃N₃

methyl azide

¹A^'

C_s

1258

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1259

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1260

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1261

CH₅N₃

Guanidine

¹A

C₁

1262

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1263

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1264

H₂NCHCHNH₂

diaminoethylene

1265

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1266

CH₆N₃⁺

guanidinium

¹A₁

D₃

1267

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1268

CH₇N₃

triaminomethane

1269

C₄H₈

cyclobutane

¹A₁

D_2d

1270

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1271

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1272

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1273

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1274

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1275

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1276

N(SiH₃)₃

trisilylamine

1277

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1278

(CH₃)₃NH⁺

protonated trimethyl amine

1279

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1280

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1281

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1282

ONNO

NO dimer

¹A_g

trans C2H

1283

ONNO

NO dimer

¹A₁

cis C2V

1284

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1285

CO₃^--

carbonate

¹A₁^'

D_3h

1286

CS₃^--

Carbonotrithioate

1287

NO₃^-

nitrate anion

¹A₁^'

D_3h

1288

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1289

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1290

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1291

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1292

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1293

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1294

SeO₃

selenium trioxide

¹A₁^'

D_3h

1295

S₄

Sulfur tetramer

1296

S₄

Sulfur tetramer

1297

S₄

Sulfur tetramer

1298

HCO₃^-

bicarbonate anion

1299

HNO₃

Nitric acid

¹A^'

C_s

1300

HSO₃

Hydroxysulfonyl radical

²A

C₁

1301

NH₂NO₂

nitramide

¹A^'

C_s

1302

C₃H₂O

Propadienal

1303

C₃H₂O

Propadienal

1304

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1305

H₂CO₃

Carbonic acid

¹A₁

C_2v

1306

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1307

H₂SO₃

Sulfurous acid

¹A^'

C_s

1308

CH₃NCO

methylisocyante

1309

HOCH₂CN

cyanomethanol

1310

CH₃COO^-

acetate anion

¹A^'

eclipsed

1311

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1312

CH₃ONO

Methyl nitrite

¹A^'

C₁

1313

NH₂COOH

Carbamic acid

¹A^'

C_s

1314

NH₂COOH

Carbamic acid

¹A

C₁

1315

H₃BO₃

Boric acid

¹A^'

C_3h

1316

H₃AlO₃

Aluminum hydroxide

1317

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1318

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1319

CH₂CHCHO

Acrolein

¹A^'

C_s

1320

NH₂CONH₂

Urea

¹A

C₂

1321

NH₂CONH₂

Urea

¹A^'

C_s

1322

NH₂CONH₂

Urea

¹A₁

C_2v

1323

NH₂CSNH₂

Thiourea

¹A

C₂

1324

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1325

CH₃COOH

Acetic acid

¹A^'

C_s

1326

CH₃OCHO

methyl formate

¹A^'

C_s

1327

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1328

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1329

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1330

CH₂C(OH)NH₂

1-amino vinyl alchohol

1331

CH₃C(OH)=NH

Ethaninidic acid

1332

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1333

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1334

CH₃CONH₂

Acetamide

¹A^'

C₁

1335

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1336

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1337

CH₃CSNH₂

Ethanethioamide

1338

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1339

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1340

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1341

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1342

C₃H₅OH

Cyclopropanol

¹A

C₁

1343

C₃H₆O

2-Propen-1-ol

¹A

C₁

1344

C₃H₆O

Acetone enol

¹A^'

C_s

1345

C₃H₆O

Oxetane

¹A₁

C_2v

1346

C₃H₆O

Oxetane

¹A^'

C_s

1347

C₃H₆O

Propylene oxide

¹A

C₁

1348

CH₃CH₂CHO

Propanal

¹A^'

C_s

1349

CH₃COCH₃

Acetone

¹A₁

C_2v

1350

CH₃COCH₃^-

acetone anion

²A^'

C_s

1351

C₃H₆S

Thietane

¹A^'

C_s

1352

C₃H₆S

Thiirane, methyl-

¹A

C₁

1353

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1354

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1355

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1356

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1357

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1358

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1359

C₃H₇OH

1-Propanol

¹A^'

C_s

1360

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1361

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1362

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1363

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1364

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1365

Li₂F₂

Lithium fluoride dimer

1366

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1367

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1368

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1369

FNO₂

Nitryl fluoride

¹A₁

C_2v

1370

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1371

ClNO₂

Nitryl chloride

¹A₁

C_2v

1372

ClONO

chlorine nitrite

¹A^'

CS cis

1373

BrONO

Bromine nitrite

¹A^'

CS trans

1374

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1375

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1376

CF₂O

Carbonic difluoride

¹A₁

C_2v

1377

CF₂O⁺

Carbonic difluoride cation

1378

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1379

CCl₂O

Phosgene

¹A₁

C_2v

1380

Cl₂CS

Thiophosgene

¹A₁

C_2v

1381

COBr₂

Carbonic dibromide

¹A₁

C_2v

1382

BF₃

Borane, trifluoro-

¹A^'

D_3h

1383

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1384

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1385

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1386

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1387

BF₃⁺

boron trifluoride cation

1388

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1389

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1390

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1391

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1392

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1393

BCl₃⁺

Boron Trichloride cation

1394

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1395

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1396

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1397

BBr₃

Boron tribromide

¹A₁^'

D_3h

1398

ClO₃^-

chlorate anion

¹A₁

C_3v

1399

CF₃

Trifluoromethyl radical

²A₁

C_3v

1400

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1401

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1402

CF₂Cl

difluorochloromethyl radical

1403

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1404

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1405

CFCl₂

dichlorofluoromethyl radical

1406

CCl₃

Trichloromethyl radical

²A₁

C₃

1407

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1408

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1409

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1410

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1411

CBr₃

tribromomethyl radical

1412

FOOF

Perfluoroperoxide

¹A

C₂

1413

ClO₂F

Chloryl fluoride

¹A^'

C_s

1414

F₂SO

Thionyl Fluoride

¹A^'

C_s

1415

ClOOCl

Dichlorine dioxide

¹A

C₂

1416

FSSF

Difluorodisulfane

¹A

C₂

1417

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1418

SSCl₂

Thiothionyl chloride

1419

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1420

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1421

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1422

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1423

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1424

NCl₃

nitrogen trichloride

¹A₁

C_3v

1425

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1426

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1427

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1428

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1429

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1430

ClSSCl

Disulfur dichloride

¹A

C₂

1431

SF₃

Sulfur trifluoride

²A^'

C_s

1432

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1433

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1434

BrF₃

Bromine trifluoride

¹A₁

C_2v

1435

HClO₃

Chloric Acid

¹A^'

C_s

1436

HClO₃

Chloric Acid

¹A

C₁

1437

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1438

SiHF₃

trifluorosilane

1439

CDCl₃

trichloromethane-d

¹A₁

C_3v

1440

CHCl₃

Chloroform

¹A₁

C_3v

1441

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1442

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1443

CHFClBr

fluorochlorobromomethane

¹A

C₁

1444

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1445

CHBr₂F

dibromofluoromethane

1446

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1447

CHBr₃

bromoform

¹A₁

C_3v

1448

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1449

AsF₃H⁺

Arsenic trifluoride, protonated

1450

C₂H₂F₂

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

¹A_g

C_2h

1451

C₂H₂F₂

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

¹A₁

C_2v

1452

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1453

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1454

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1455

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1456

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1457

CHClCHCl

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

¹A_g

C_2h

1458

CHClCHCl

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

¹A₁

C_2v

1459

CHBrCHBr

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

1460

CHBrCHBr

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

1461

CH₃COF

Acetyl fluoride

¹A^'

NULL

1462

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1463

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1464

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1465

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1466

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1467

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1468

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1469

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1470

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1471

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1472

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1473

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1474

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1475

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1476

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1477

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1478

CH₂CHCH₂F

Allyl Fluoride

1479

CH₃CHCHF

trans-1-Fluoro-1-propene

1480

CH₂FCH₂OH

2-fluoroethanol

1481

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1482

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1483

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1484

CH₂FCH₂CH₃

1-Fluoropropane

1485

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1486

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1487

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1488

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1489

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1490

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1491

B₅H₉

pentaborane9

1492

C₅H₄

pentatetraene

1493

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1494

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1495

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1496

C₅H₆

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

¹A^'

C_s

1497

C₅H₆

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

¹A^'

C_s

1498

C₅H₆

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

¹A^'

C_s

1499

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1500

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1501

C₅H₆

Propellane

¹A₁

D_3h

1502

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1503

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1504

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1505

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1506

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1507

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1508

C₅H₈

1,4-Pentadiene

¹A

C₂

1509

C₅H₈

1-pentyne

¹A^'

C_s

1510

C₅H₈

2,3-Pentadiene

¹A

C₁

1511

C₅H₈

Bicyclo[1.1.1]pentane

1512

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1513

C₅H₈

Cyclopentene

¹A^'

C_s

1514

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1515

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1516

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1517

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1518

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1519

C₅H₁₀

Cyclopentane

¹A

C₁

1520

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1521

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1522

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1523

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1524

C₅H₁₂

Pentane

¹A₁

C_2v

1525

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1526

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1527

C₃H₂N₂

Malononitrile

¹A₁

C_s

1528

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1529

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1530

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1531

C₄H₄N

pyrrolide radical

²A₂

C_2v

1532

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1533

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1534

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1535

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1536

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1537

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1538

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1539

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1540

C₄H₅N

Pyrrole

¹A₁

C_2v

1541

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1542

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1543

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1544

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1545

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1546

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1547

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1548

C₅H₈

Spiropentane

¹A₁

D_2d

1549

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1550

C₄H₉N

Pyrrolidine

¹A^'

C_s

1551

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1552

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1553

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1554

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1555

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1556

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1557

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1558

C₃O₂

Carbon suboxide

¹A₁

C_2v

1559

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1560

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1561

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1562

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1563

PO₄^---

phosphate

¹A₁

T_d

1564

SO₄^--

sulfate

¹A₁

T_d

1565

HOONO₂

peroxy nitric acid

¹A

C₁

1566

HSO₄^-

bisulfate anion

¹A^'

C_s

1567

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1568

CHOCOOH

oxo acetic acid

¹A^'

C_s

1569

CHOOCHO

diformyl ether

1570

H₂SO₄

Sulfuric acid

¹A

C₁

1571

H₂SeO₄

Selenic acid

¹A

C₂

1572

C₃H₃NO

Isoxazole

¹A^'

C_s

1573

C₃H₃NO

Oxazole

¹A^'

C_s

1574

C₃H₃NS

Thiazole

1575

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1576

H₃PO₄

Phosphoric Acid

¹A

C₃

1577

C₄H₄O

Furan

¹A₁

C₂

1578

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1579

C₄H₄S

Thiophene

¹A₁

C_2v

1580

C₄H₄Se

selenophene

1581

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1582

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1583

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1584

HOCHCCHOH

allenediol

¹A

C₂

1585

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1586

C₂H₄O₃

trioxolane124

¹A

C₂

1587

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1588

CH₂CHCONH₂

Acrylamide

¹A

C_s

1589

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1590

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1591

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1592

H₂NCH₂COOH

Glycine

¹A^'

C_s

1593

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1594

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1595

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1596

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1597

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1598

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1599

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1600

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1601

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1602

CH₂CHSCHCH₂

Divinyl sulfide

1603

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1604

C₃H₆O₂

1,3-Dioxolane

¹A

C₂

1605

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1606

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1607

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1608

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1609

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1610

C₃H₇NO

dimethylformamide

¹A^'

C_s

1611

C₃H₇NO

Propanamide

¹A^'

C₁

1612

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1613

C₄H₈O

Cyclobutanol

¹A^'

C₁

1614

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1615

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1616

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1617

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1618

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1619

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1620

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1621

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

1622

C₃H₈O₂

Propylene glycol

¹A

C₁

1623

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1624

C₄H₁₀O

1-Butanol

¹A^'

C_s

1625

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1626

C₄H₁₀O

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

¹A

C₁

1627

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1628

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1629

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1630

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1631

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1632

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1633

C₄H₉SH

1-Butanethiol

1634

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1635

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1636

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1637

FNO₃

Fluorine nitrate

¹A^'

C_s

1638

ClONO₂

Chlorine nitrate

¹A^'

C_s

1639

BrONO₂

Bromine nitrate

¹A^'

C_s

1640

ClO₄^-

perchlorate anion

¹A₁

T_d

1641

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1642

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1643

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1644

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1645

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1646

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1647

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1648

CF₄

Carbon tetrafluoride

¹A₁

T_d

1649

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1650

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1651

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1652

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1653

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1654

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1655

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1656

CCl₄

Carbon tetrachloride

¹A₁

T_d

1657

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1658

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1659

CBrCl₂F

bromodichlorofluoromethane

1660

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1661

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1662

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1663

CBr₂ClF

dibromochlorofluoromethane

1664

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1665

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1666

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1667

CBr₄

Carbon tetrabromide

¹A₁

T_d

1668

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1669

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1670

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1671

SeF₄

Selenium tetrafluoride

1672

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1673

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1674

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1675

HClO₄

perchloric acid

¹A

C_s

1676

HSO₃F

Fluorosulfonic acid

¹A

C₁

1677

CF₃OH

trifluoromethanol

¹A^'

C_s

1678

CH₂ClCCCl

1,3-dichloropropyne

1679

CHCl₂CCH

3,3-dichloropropyne

1680

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1681

CHCl₂CHO

dichloroacetaldehyde

1682

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1683

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1684

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1685

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1686

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1687

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1688

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1689

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1690

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1691

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1692

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1693

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1694

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1695

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1696

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1697

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1698

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1699

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1700

CH₃CClCHCH₃

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

¹A^'

C_s

1701

CH₃CClCHCH₃

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

¹A^'

C_s

1702

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1703

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1704

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1705

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1706

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1707

C₂H₂N₂O

Furazan

1708

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1709

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1710

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1711

C₆H₄

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

¹A_g

C_s

1712

C₆H₄

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

¹A₁

C_2v

1713

C₆H₄

Benzyne

¹A₁

C_2v

1714

C₆H₅

phenyl

²A₁

C_2v

1715

C₆H₅^-

phenyl anion

¹A₁

C_2v

1716

C₆H₆

Prismane

1717

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1718

C₆H₆

Benzene

¹A_1g

D_6h

1719

C₆H₆

Benzvalene

¹A₁

C_2v

1720

C₆H₆

Dewar Benzene

1721

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1722

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1723

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1724

C₆H₈

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

¹A_g

C_s

1725

C₆H₈

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

¹A^'

C_2h

1726

C₆H₈

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

¹A₁

C_2v

1727

C₆H₈

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

¹A₁

C_2v

1728

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1729

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1730

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1731

C₆H₈

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

¹A_g

D_2h

1732

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1733

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1734

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1735

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1736

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1737

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1738

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1739

C₆H₁₀

1-Hexyne

¹A^'

C_s

1740

C₆H₁₀

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

¹A_g

C_2h

1741

C₆H₁₀

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

¹A^'

C_s

1742

C₆H₁₀

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

¹A^'

C_s

1743

C₆H₁₀

2-Hexyne

¹A^'

C₁

1744

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1745

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1746

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1747

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1748

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1749

C₆H₁₂

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

¹A^'

C_s

1750

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1751

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1752

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1753

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1754

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1755

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1756

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1757

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1758

C₆H₁₂

Cyclohexane

¹A

twist boat

1759

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1760

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1761

C₆H₁₂

hex-1-ene

¹A^'

C_s

1762

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1763

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1764

C₆H₁₄

Hexane

¹A_g

C_2h

1765

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1766

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1767

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1768

N₃P₃

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

1769

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1770

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1771

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1772

CH₃N₅

5-Aminotetrazole

¹A

C₁

1773

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1774

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1775

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1776

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1777

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1778

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1779

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1780

C₅H₅N

Pyridine

¹A₁

C_2v

1781

B₃N₃H₆

borazine

¹A₁^'

D_3h

1782

C₆H₆

Fulvene

¹A₁

C_2v

1783

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1784

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1785

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1786

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1787

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1788

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1789

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1790

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1791

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1792

C₅H₉N

Pentanenitrile

¹A^'

C_s

1793

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1794

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1795

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1796

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1797

C₅H₁₁N

Piperidine

¹A^'

NH axial

1798

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1799

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1800

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1801

C₂O₄^--

oxalate anion

¹A₁

D_2d

1802

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1803

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1804

C₃H₂O₃

vinylene carbonate

1805

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1806

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1807

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1808

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1809

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1810

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1811

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1812

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1813

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1814

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1815

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1816

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1817

C₄H₅NS

4-Methylthiazole

¹A

C₁

1818

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1819

C₅H₆O

2H-Pyran

1820

C₅H₆O

2-methylfuran

¹A^'

C_s

1821

C₅H₆O

3-Methylfuran

¹A^'

C_s

1822

C₅H₆O

Pentadienal

1823

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1824

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1825

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1826

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1827

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1828

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1829

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1830

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1831

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1832

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1833

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1834

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1835

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1836

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1837

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1838

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1839

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1840

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1841

C₄H₇NO

Methacrylamide

¹A

C₁

1842

C₄H₇NO

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

¹A^'

C₁

1843

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1844

C₃H₇ONO

Propyl nitrite

¹A

C₁

1845

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1846

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1847

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1848

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1849

NH₂COOC₂H₅

Urethane

¹A

C₁

1850

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1851

C₅H₈O

Cyclopentanone

¹A

C₂

1852

C₅H₈O

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

¹A

C₁

1853

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1854

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1855

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1856

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1857

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1858

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1859

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1860

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1861

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1862

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1863

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1864

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1865

C₄H₉NO

Butanamide

¹A

C₁

1866

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1867

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1868

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1869

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1870

C₅H₁₀O

2-Pentanone

¹A^'

C_s

1871

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1872

C₅H₁₀O

Cyclopentanol

¹A

C₁

1873

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1874

C₅H₁₀O

Pentanal

¹A^'

C₁

1875

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1876

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1877

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1878

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1879

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1880

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1881

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1882

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1883

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1884

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

1885

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1886

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

1887

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

1888

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

1889

C₅H₁₂O

1-Pentanol

¹A^'

C_s

1890

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

1891

C₅H₁₂O

2-Pentanol

¹A

C₁

1892

C₅H₁₂O

3-Pentanol

¹A

C₁

1893

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

1894

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

1895

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

1896

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

1897

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

1898

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

1899

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

1900

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

1901

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

1902

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

1903

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

1904

C₅H₁₂S

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

¹A^'

C₁

1905

C₄F₂

difluorobutadiyne

1906

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1907

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

1908

B₂F₄

Diboron tetrafluoride

¹A₁

D_2d

1909

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1910

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

1911

C₂ClF₃

Ethene, chlorotrifluoro-

1912

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1913

CFClCClF

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

¹A_G

C_2h

1914

CFClCFCl

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

¹A₁

C_2v

1915

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

1916

C₂Br₄

tetrabromoethene

1917

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1918

SiF₅^-

silicon pentafluoride anion

1919

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1920

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1921

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1922

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

1923

SF₅

Sulfur pentafluoride

²A₁

C_4v

1924

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1925

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1926

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1927

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1928

CHFClCHClF

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

¹A_G

C_i

1929

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1930

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1931

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1932

CHFClCHFCl

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

¹A

C₂

1933

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1934

CHCl₂CHCl₂

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

1935

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1936

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1937

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1938

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1939

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1940

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

1941

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

1942

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

1943

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

1944

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

1945

C₄H₈Cl₂

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

¹A_g

C_i

1946

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

1947

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

1948

C₄H₈O₂

Butanoic acid

¹A

C₁

1949

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1950

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1951

C₆H₅CH₃

toluene

¹A^'

C_s

1952

C₇H₈

Norbornadiene

¹A₁

C_2v

1953

C₇H₁₂

Norbornane

¹A₁

C_2v

1954

C₇H₁₄

cycloheptane

¹A

C₂

1955

C₇H₁₆

3-methylhexane

¹A

C₁

1956

CH(CN)₃

tricyanomethane

1957

HN=C=C(CN)₂

Dicyanoketenimine

1958

C₆H₅NH₂

aniline

¹A^'

C_s

1959

C₆H₁₃N

2-Methylpiperidine

¹A

C₁

1960

C₆H₁₃N

cyclohexanamine

¹A

C₁

1961

C₆H₁₅N

triethylamine

¹A

C₃

1962

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1963

C₅H₄O₂

furfural

¹A^'

OCCO cis

1964

C₅H₄O₂

furfural

¹A^'

OCCO trans

1965

C₆H₅O

phenoxy radical

²B₁

C_2v

1966

C₆H₅OH

phenol

¹A^'

C_s

1967

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1968

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1969

C₅H₈O₂

Acetylacetone

¹A

C₂

1970

C₇H₁₀

Norbornene

1971

C₆H₁₂O

Oxepane

1972

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1973

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1974

F₂CCCF₂

tetrafluoroallene

1975

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1976

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1977

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1978

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1979

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1980

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1981

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1982

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1983

C₆H₅F

Fluorobenzene

¹A₁

C_2v

1984

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

1985

C₆H₅Br

bromobenzene

¹A₁

C_2v

1986

C₈H₆

Calicene

¹A₁

C_2v

1987

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1988

C₈H₆

Pentalene

¹A_g

C_2h

1989

C₆H₅CHCH₂

Styrene

¹A^'

C_s

1990

C₈H₈

cubane

¹A_1G

O_h

1991

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

1992

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1993

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

1994

C₈H₁₆

cyclooctane

¹A₁

D_4d

1995

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1996

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

1997

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

1998

S₈

Octasulfur

¹A₁

D_4d

1999

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2000

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2001

C₅H₉NO₂

Proline

¹A

C₁

2002

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

2003

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

2004

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

2005

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

2006

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2007

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

2008

CF₂ClCF₂Cl

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

¹A_g

C_2h

2009

CF₂ClCFCl₂

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

¹A

C₁

2010

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2011

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2012

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2013

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2014

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

2015

C₆H₄Cl₂

1,4-dichlorobenzene

2016

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2017

C₉H₈

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

¹A₁

D_2d

2018

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2019

C₉H₂₀

Nonane

¹A₁

C_2v

2020

C(CN)₄

tetracyanomethane

¹A₁

T_d

2021

C₅H₄N₄

purine

¹A

C_s

2022

C₈H₇N

Indole

¹A^'

C_s

2023

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2024

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

2025

CH₃COC₆H₅

acetophenone

¹A

C₁

2026

C₃Cl₃N₃

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

¹A₁^'

D_3h

2027

C₃F₆

hexafluoropropene

2028

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

2029

C₈H₁₈O

1-Octanol

2030

C₁₀H₈

Azulene

¹A₁

C_2v

2031

C₁₀H₈

naphthalene

¹A_g

D_2h

2032

C₁₀H₁₀

bullvalene

2033

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2034

C₁₀H₂₂

Decane

¹A_G

C_2h

2035

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2036

C₄F₆

perfluorobutadiene

¹A

C₂

2037

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2038

C₃F₈

perfluoropropane

¹A₁

C_2v

2039

C₁₂H₈

biphenylene

¹A_g

D_2h

2040

C₁₂H₁₀

Heptalene

¹A

C₂

2041

S₂F₁₀

disulphur decafluoride

2042

C₁₄H₁₀

Anthracene

¹A_g

D_2h

2043

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2044

C₁₆H₁₀

Pyrene

¹A_g

D_2h

2045

C₂₄H₁₂

Coronene

¹A_1G

D_6h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	HeH	Helium hydride	heh
4	Cu	Copper atom	cu
5	Ca	Calcium atom	ca
6	Zn	Zinc atom	zn
7	Zn^-	Zinc atom anion	zn-
8	Zn⁺	Zinc atom cation	zn+
9	Ti	Titanium atom	ti
10	Ti^-	Titanium atom anion	ti-
11	Ti⁺	Titanium atom cation	ti+
12	Sn	Tin atom	sn
13	Sn⁺	Tin cation	sn+
14	SnH₄	Stannane	snh4
15	Sb	Antimony atom	sb
16	SbH	Antimony monohydride	sbh
17	SbH₃	Stibine	sbh3
18	AsH₄⁺	Arsonium	ash4+
19	Cr	Chromium atom	cr
20	Te	Tellurium atom	te
21	Te⁺	Tellurium atom cation	te+
22	TeH	Telluryl radical	teh
23	H₂Te	Hydrogen Telluride	h2te
24	Mn	Manganese atom	mn
25	I	Iodine atom	iodine
26	I^-	Iodine atom anion	iodine-
27	I⁺	Iodine atom cation	iodine+
28	HI	Hydrogen iodide	hi
29	HI⁺	Hydrogen iodide cation	hi+
30	H₂I⁺	Iodonium	h2i+
31	Fe	Iron atom	fe
32	Xe	Xenon atom	xe
33	XeH⁺	Xenon, protonated	xeh+
34	Co	Cobalt atom	cobalt
35	Ni	Nickel atom	ni
36	Li₂⁺	lithium diatomic cation	li2+
37	NaLi⁺	lithium sodium cation	lina+
38	Cu₂	Copper diatomic	cu2
39	Si₂H₂	disilyne	si2h2
40	CuCH₃	monomethyl copper	cuch3
41	TiN	Titanium mononitride	tin
42	SbN	Antimony nitride	sbn
43	HCP⁺	Phosphaethyne cation	hcp+
44	H₂NN	Isodiazene	h2nn
45	CuO	Copper Monoxide	cuo
46	LiSe	Lithium monoselenide	lise
47	ZnO	zinc monoxide	zno
48	GaS	Gallium monosulfide	gas
49	CSe	Carbon monoselenide	cse
50	GeSe	Germanium monoselenide	gese
51	O₂^--	dioxygen dianion	o2--
52	SeS	Selenium monosulfide	ses
53	TeO	Tellurium monoxide	teo
54	Se₂	Selenium diatomic	se2
55	Te₂	Tellurium diatomic	te2
56	CaOH	Calcium monohydroxide	caoh
57	H₂CSe	Selenoformaldehyde	h2cse
58	H₂Se₂	hydrogen diselenide	h2se2
59	CH₃SeH	Methane selenol	ch3seh
60	H₂ONH₃	Water Ammonia Dimer	h2onh3
61	CuF	Copper monofluoride	cuf
62	CuCl	Copper monochloride	cucl
63	LiI	Lithium Iodide	lii
64	NaI	Sodium Iodide	nai
65	KI	Potassium Iodide	ki
66	CaF	Calcium monofluoride	caf
67	CaCl	calcium monochloride	cacl
68	ZnF^-	Zinc monofluoride anion	znf-
69	ZnF⁺	Zinc monofluoride cation	znf+
70	AlI	Aluminum monoiodide	ali
71	GaBr	Gallium monobromide	gabr
72	SbF	Antimony monofluoride	sbf
73	SbCl	Antimony monochloride	sbcl
74	BrO⁺	Bromine monoxide cation	bro+
75	SBr	Sulfur monobromide radical	sbr
76	SBr⁺	Sulfur monobromide cation	sbr+
77	IO	Iodine monoxide	io
78	SeBr	Selenium monobromide	sebr
79	ClF^-	clorine monofluoride anion	clf-
80	IF	Iodine monofluoride	if
81	ICl	Iodine monochloride	icl
82	IBr	Iodine monobromide	ibr
83	I₂	Iodine diatomic	i2
84	I₂⁺	Iodine diatomic cation	i2+
85	HSiF	fluorosilylene	hsif
86	HSiCl	Chlorosilylene	hsicl
87	HSiBr	monobromosilylene	hsibr
88	HOI	Hypoiodous acid	hoi
89	FHF	Hydrogen difluoride	fhf
90	GeH₃F	monofluorogermane	geh3f
91	GeH₃Cl	monochlorogermane	geh3cl
92	CH₃I	methyl iodide	ch3i
93	SiH₃I	Silyl Iodide	sih3i
94	SiC₂	Silicon dicarbide	sic2
95	CuCN	Copper cyanide	cucn
96	AlCN	Aluminum monocyanide	alcn
97	AlNC	Aluminum isocyanide	alnc
98	CNN	Diazocarbene	cnn
99	HCNN	diazomethyl radical	hcnn
100	NHCHNH₂	aminomethanimine	cn2h4
101	NH₂BHNH₂	diaminoborane	nh2bhnh2
102	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
103	LiO₂	Lithium dioxide	lio2
104	SCTe	Carbon sulfide Telluride	scte
105	TeO₂	Tellurium Dioxide	teo2
106	CS₂H⁺	Carbon disulfide, protonated	cs2h+
107	HNNO	nitrosoazane	hnno
108	CH₃CO^-	Acetyl anion	ch3co-
109	CH₃OO	methylperoxy radical	ch3oo
110	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
111	H₂OH₂CO	water formaldehyde dimer	h2oh2co
112	CH₃OHH₂O	methanol water dimer	ch3ohh2o
113	H₂OCH₃OH	water methanol dimer	h2och3oh
114	FCN	Cyanogen fluoride	fcn
115	ICN	Cyanogen iodide	icn
116	FBO	Boron monofluoride monoxide	fbo
117	BeBr₂	Beryllium bromide	bebr2
118	CaF₂	Calcium difluoride	caf2
119	INO	Nitrosyl iodide	ino
120	FOO⁺	Fluorine dioxide cation	foo+
121	PF₂⁺	Phosphorus difluoride cation	pf2+
122	SeF₂	Selenium difluoride	sef2
123	SeCl₂	Selenium Dichloride	secl2
124	SBr₂	Sulfur dibromide	sbr2
125	SeBr₂	Selenium dibromide	sebr2
126	Br₃^-	tribromide anion	br3-
127	I₃^-	triiodide	i3-
128	CH₂FCl	fluorochloromethane	ch2fcl
129	CH₂FI	fluoroiodomethane	ch2fi
130	CH₂ClI	chloroiodomethane	ch2cli
131	CH₂BrI	bromoiodomethane	ch2bri
132	CH₂I₂	Diiodomethane	ch2i2
133	CH₂CHF⁺	fluoroethene cation	ch2chf+
134	C₂H₃I	Vinyl iodide	c2h3i
135	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
136	C₂H₅I	Ethyl iodide	c2h5i
137	XeF₂	Xenon difluoride	xef2
138	B(CH₃)₃	trimethylborane	bme3
139	SiH(CH₃)₃	trimethylsilane	trimsi
140	C₂H₅CN	ethyl cyanide	c2h5cn
141	C₃H₇N	Azetidine	azet
142	Li₂O₂	dilithium dioxide	li2o2
143	Na₂O₂	disodium dioxide	na2o2
144	K₂O₂	dipotassium dioxide	k2o2
145	NO₃	Nitrogen trioxide	no3
146	SO₃^--	Sulfate dianion	so3--
147	TeO₃	Tellurium trioxide	teo3
148	C₂H₂CO	cyclopropenone	c2h2co
149	HCCCHO	2-propynal	hcccho
150	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
151	H₂CS₃	thiocarbonic acid	h2cs3
152	C₂H₃NO	Nitrosoethylene	c2h3no
153	C₃H₄O	2-Propyn-1-ol	c107197
154	C₃H₄O	allenol	c9000071
155	C₃H₄O	Methylketene	c6004440
156	NH₂CONH₂⁺	Urea cation	urea+
157	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
158	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
159	HCOOHH₂O	Formic acid water dimer	hcoohh2o
160	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
161	CH₃SOCH₃	Dimethyl sulfoxide	dmso
162	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
163	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
164	Na₂F₂	Sodium Fluoride Dimer	na2f2
165	BClF₂	Chlorodifluoroborane	bclf2
166	AlBr₃	Aluminum Bromide	albr3
167	ClO₃	Chlorine trioxide	clo3
168	BrO₃^-	Bromate anion	bro3-
169	SOCl₂	thionyl chloride	socl2
170	SeOCl₂	selenium oxychloride	seocl2
171	SbF₃	Antimony Trifluoride	sbf3
172	SbCl₃	Antimony Trichloride	sbcl3
173	AsBr₃	Arsenic tribromide	asbr3
174	NI₃	Nitrogen triiodide	ni3
175	PI₃	Phosphorus triiodide	pi3
176	IF₃	iodone trifluoride	if3
177	CHF₂Cl	difluorochloromethane	chf2cl
178	CHFCl₂	fluorodichloromethane	chfcl2
179	CHF₂I	difluoroiodomethane	chf2i
180	CHFClI	fluorochloroiodomethane	chfcli
181	CHCl₂I	dichloroiodomethane	chcl2i
182	CHI₃	Iodoform	chi3
183	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
184	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
185	CH₂CFCH₃	2-fluoropropene	2fpro
186	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
187	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
188	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
189	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
190	C₅H₇	1,3-pentadienyl radical	pdyl
191	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
192	C₂H₃N₃	1H-1,2,4-Triazole	c288880
193	C₄H₅N	2H-pyrrole	pyrrole2
194	C₄H₅N	3H-pyrrole	pyrrole3
195	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
196	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
197	B₂O₃	diboron trioxide	b2o3
198	CaCO₃	Calcium Carbonate	caco3
199	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
200	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
201	C₄H₄O⁺	Furan cation	furan+
202	C₃H₄O₂	propanedial	propanedial
203	C₃H₄O₂	propenalol	propenalol
204	C₄H₆O	cis-2-butenal	butenal2c
205	C₄H₆O	Furan, 2,5-dihydro-	furan25h
206	C₄H₈O	Furan, tetrahydro-	thf
207	C₄H₁₀O⁺	1-Butanol cation	butanol1+
208	TiCl₄	Titanium tetrachloride	ticl4
209	CCl₄⁺	Carbon tetrachloride cation	ccl4+
210	CF₃I	trifluoroiodomethane	cf3i
211	CCl₃I	trichloroiodomethane	ccl3i
212	CFClBrI	fluorochlorobromoiodomethane	cfclbri
213	CF₂I₂	difluorodiiodomethane	cf2i2
214	CCl₂I₂	dichlorodiiodomethane	ccl2i2
215	CBr₃I	tribromoiododmethane	cbr3i
216	GeBr₄	Germanium tetrabromide	gebr4
217	CI₄	tetraiodomethane	ci4
218	SiI₄	silicon tetraiodide	sii4
219	SCl₄	Sulfur tetrachloride	scl4
220	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
221	CHClCCHCl	1,3-dichloroallene	chclcchcl
222	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
223	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
224	CH₂FCH₂CH₂F	1,3-difluoropropane	ch2fch2ch2f
225	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
226	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
227	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
228	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
229	C₄H₉F	1-fluorobutane	butaf1
230	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
231	XeF₄	Xenon tetrafluoride	xef4
232	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
233	C₆H₆⁺	Benzene cation	c6h6+
234	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
235	C₆H₁₀	cyclohexene	cyclohexene
236	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
237	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
238	C₆H₁₂	3-methylenepentane	c760214
239	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
240	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
241	C₅H₅N	E-2,4-pentadienenitrile	bdcn
242	Li₂CO₃	Lithium Carbonate	li2co3
243	C₄H₄O₂	2(5H)-Furanone	furanone
244	C₂H₄O₄	Formic acid dimer	fadimer
245	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
246	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
247	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
248	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
249	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
250	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
251	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
252	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
253	C₂FCl₃	fluorotrichloroethene	c2fcl3
254	SbCl₅	Antimony pentachloride	sbcl5
255	IF₅	pentafluoroiodine	if5
256	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
257	C₆H₅CH₂	benzyl radical	benzyl
258	C₇H₈	cycloheptatriene	cht
259	C₇H₈	Quadricyclane	qucy
260	C₇H₁₆	heptane	heptane
261	C₆H₇N	2-Methylpyridine	mp
262	N₂O₅	Dinitrogen pentoxide	n2o5
263	C₄H₂O₃	Maleic Anhydride	malan
264	C₅H₅NO	2(1H)-Pyridinone	c72762006
265	C₅H₅NO	2(3H)-Pyridinone	c9000048
266	C₅H₅NO	2(5H)-Pyridinone	c9000037
267	C₅H₅NO	2-Pyridinol	c109104
268	C₅H₅NO	3(2H)-Pyridinone	c9000004
269	C₅H₅NO	3(4H)-Pyridinone	c9000026
270	C₅H₅NO	3(6H)-Pyridinone	c9000015
271	C₅H₅NO	3-Pyridinol	c109002
272	C₅H₅NO	4(1H)-Pryidinone	c9000060
273	C₅H₅NO	4(3H)-Pryidinone	c9000059
274	C₅H₅NO	4-Pyridinol	c626642
275	C₆H₆O	2,4-Cyclohexadienone	c24599573
276	C₆H₅SH	Benzenethiol	phsh
277	C₄H₈O₂S	Sulfolane	sulfolane
278	CH(C₂H₃)₃	trivinyl methane	tvm
279	C₆H₁₀O	cyclohexanone	chexo
280	C₆H₁₂O	hexanal	c6h12o
281	CF₃COCl	trifluoroacetyl chloride	cf3cocl
282	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
283	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
284	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
285	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
286	C₆H₅CCH	phenylacetylene	phac
287	C₈H₈	cyclooctatetraene	cot
288	CH₃C₆H₄CH₃	meta-xylene	mxylene
289	CH₃C₆H₄CH₃	paraxylene	pxylene
290	C₈H₁₈	Octane	c8h18
291	C₄O₄^--	squarate dianion	c4o4--
292	S₄N₄	Tetrasulfur tetranitride	s4n4
293	C₄H₄N₂O₂	Uracil	uracil
294	C₆H₅OCH₃	Anisole	anisole
295	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
296	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
297	IF₇	Iodine heptafluoride	if7
298	C₆H₄F₂	metadifluorobenzene	mdfb
299	C₆H₄Cl₂	1,2-dichlorobenzene	dcb12
300	C₉H₈	Indene	indene
301	C₆H₅COOH	benzoic acid	benzo
302	C₁₀H₁₆	adamantane	adamantane
303	Fe(CO)₅	Iron pentacarbonyl	ipc
304	Fe(C₅H₅)₂	ferrocene	fecp2
305	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
306	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
307	C₁₂H₈	Acenaphthylene	acenaph
308	C₁₂H₁₀	biphenyl	biphenyl
309	C₆H₁₂O₆	Inositol	inositol
310	C₆F₆	hexafluorobenzene	c6f6
311	C₁₃H₁₀	Fluorene	fluorene
312	C₁₄H₁₀	Phenanthrene	phenanthrene
313	C₁₄H₁₄	Bibenzyl	bibenzyl
314	C₆H₅COC₆H₅	benzophenone	benzophenone
315	C₁₈H₁₂	Tetracene	tetracene
316	C₁₉H₁₆	Triphenylmethane	tpm
317	C₆₀	Buckminsterfullerene	c60

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

HeH

Helium hydride

heh

Copper atom

Calcium atom

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

Titanium atom

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

AsH₄⁺

Arsonium

ash4+

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

Li₂⁺

lithium diatomic cation

li2+

NaLi⁺

lithium sodium cation

lina+

Cu₂

Copper diatomic

cu2

Si₂H₂

disilyne

si2h2

CuCH₃

monomethyl copper

cuch3

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

HCP⁺

Phosphaethyne cation

hcp+

H₂NN

Isodiazene

h2nn

CuO

Copper Monoxide

cuo

LiSe

Lithium monoselenide

lise

ZnO

zinc monoxide

zno

GaS

Gallium monosulfide

gas

CSe

Carbon monoselenide

cse

GeSe

Germanium monoselenide

gese

O₂^--

dioxygen dianion

o2--

SeS

Selenium monosulfide

ses

TeO

Tellurium monoxide

teo

Se₂

Selenium diatomic

se2

Te₂

Tellurium diatomic

te2

CaOH

Calcium monohydroxide

caoh

H₂CSe

Selenoformaldehyde

h2cse

H₂Se₂

hydrogen diselenide

h2se2

CH₃SeH

Methane selenol

ch3seh

H₂ONH₃

Water Ammonia Dimer

h2onh3

CuF

Copper monofluoride

cuf

CuCl

Copper monochloride

cucl

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

CaF

Calcium monofluoride

caf

CaCl

calcium monochloride

cacl

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

AlI

Aluminum monoiodide

ali

GaBr

Gallium monobromide

gabr

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

BrO⁺

Bromine monoxide cation

bro+

SBr

Sulfur monobromide radical

sbr

SBr⁺

Sulfur monobromide cation

sbr+

Iodine monoxide

SeBr

Selenium monobromide

sebr

ClF^-

clorine monofluoride anion

clf-

Iodine monofluoride

ICl

Iodine monochloride

icl

IBr

Iodine monobromide

ibr

I₂

Iodine diatomic

I₂⁺

Iodine diatomic cation

i2+

HSiF

fluorosilylene

hsif

HSiCl

Chlorosilylene

hsicl

HSiBr

monobromosilylene

hsibr

HOI

Hypoiodous acid

hoi

FHF

Hydrogen difluoride

fhf

GeH₃F

monofluorogermane

geh3f

GeH₃Cl

monochlorogermane

geh3cl

CH₃I

methyl iodide

ch3i

SiH₃I

Silyl Iodide

sih3i

SiC₂

Silicon dicarbide

sic2

CuCN

Copper cyanide

cucn

AlCN

Aluminum monocyanide

alcn

AlNC

Aluminum isocyanide

alnc

CNN

Diazocarbene

cnn

HCNN

diazomethyl radical

hcnn

100

NHCHNH₂

aminomethanimine

cn2h4

101

NH₂BHNH₂

diaminoborane

nh2bhnh2

102

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

103

LiO₂

Lithium dioxide

lio2

104

SCTe

Carbon sulfide Telluride

scte

105

TeO₂

Tellurium Dioxide

teo2

106

CS₂H⁺

Carbon disulfide, protonated

cs2h+

107

HNNO

nitrosoazane

hnno

108

CH₃CO^-

Acetyl anion

ch3co-

109

CH₃OO

methylperoxy radical

ch3oo

110

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

111

H₂OH₂CO

water formaldehyde dimer

h2oh2co

112

CH₃OHH₂O

methanol water dimer

ch3ohh2o

113

H₂OCH₃OH

water methanol dimer

h2och3oh

114

FCN

Cyanogen fluoride

fcn

115

ICN

Cyanogen iodide

icn

116

FBO

Boron monofluoride monoxide

fbo

117

BeBr₂

Beryllium bromide

bebr2

118

CaF₂

Calcium difluoride

caf2

119

INO

Nitrosyl iodide

ino

120

FOO⁺

Fluorine dioxide cation

foo+

121

PF₂⁺

Phosphorus difluoride cation

pf2+

122

SeF₂

Selenium difluoride

sef2

123

SeCl₂

Selenium Dichloride

secl2

124

SBr₂

Sulfur dibromide

sbr2

125

SeBr₂

Selenium dibromide

sebr2

126

Br₃^-

tribromide anion

br3-

127

I₃^-

triiodide

i3-

128

CH₂FCl

fluorochloromethane

ch2fcl

129

CH₂FI

fluoroiodomethane

ch2fi

130

CH₂ClI

chloroiodomethane

ch2cli

131

CH₂BrI

bromoiodomethane

ch2bri

132

CH₂I₂

Diiodomethane

ch2i2

133

CH₂CHF⁺

fluoroethene cation

ch2chf+

134

C₂H₃I

Vinyl iodide

c2h3i

135

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

136

C₂H₅I

Ethyl iodide

c2h5i

137

XeF₂

Xenon difluoride

xef2

138

B(CH₃)₃

trimethylborane

bme3

139

SiH(CH₃)₃

trimethylsilane

trimsi

140

C₂H₅CN

ethyl cyanide

c2h5cn

141

C₃H₇N

Azetidine

azet

142

Li₂O₂

dilithium dioxide

li2o2

143

Na₂O₂

disodium dioxide

na2o2

144

K₂O₂

dipotassium dioxide

k2o2

145

NO₃

Nitrogen trioxide

no3

146

SO₃^--

Sulfate dianion

so3--

147

TeO₃

Tellurium trioxide

teo3

148

C₂H₂CO

cyclopropenone

c2h2co

149

HCCCHO

2-propynal

hcccho

150

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

151

H₂CS₃

thiocarbonic acid

h2cs3

152

C₂H₃NO

Nitrosoethylene

c2h3no

153

C₃H₄O

2-Propyn-1-ol

c107197

154

C₃H₄O

allenol

c9000071

155

C₃H₄O

Methylketene

c6004440

156

NH₂CONH₂⁺

Urea cation

urea+

157

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

158

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

159

HCOOHH₂O

Formic acid water dimer

hcoohh2o

160

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

161

CH₃SOCH₃

Dimethyl sulfoxide

dmso

162

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

163

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

164

Na₂F₂

Sodium Fluoride Dimer

na2f2

165

BClF₂

Chlorodifluoroborane

bclf2

166

AlBr₃

Aluminum Bromide

albr3

167

ClO₃

Chlorine trioxide

clo3

168

BrO₃^-

Bromate anion

bro3-

169

SOCl₂

thionyl chloride

socl2

170

SeOCl₂

selenium oxychloride

seocl2

171

SbF₃

Antimony Trifluoride

sbf3

172

SbCl₃

Antimony Trichloride

sbcl3

173

AsBr₃

Arsenic tribromide

asbr3

174

NI₃

Nitrogen triiodide

ni3

175

PI₃

Phosphorus triiodide

pi3

176

IF₃

iodone trifluoride

if3

177

CHF₂Cl

difluorochloromethane

chf2cl

178

CHFCl₂

fluorodichloromethane

chfcl2

179

CHF₂I

difluoroiodomethane

chf2i

180

CHFClI

fluorochloroiodomethane

chfcli

181

CHCl₂I

dichloroiodomethane

chcl2i

182

CHI₃

Iodoform

chi3

183

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

184

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

185

CH₂CFCH₃

2-fluoropropene

2fpro

186

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

187

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

188

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

189

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

190

C₅H₇

1,3-pentadienyl radical

pdyl

191

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

192

C₂H₃N₃

1H-1,2,4-Triazole

c288880

193

C₄H₅N

2H-pyrrole

pyrrole2

194

C₄H₅N

3H-pyrrole

pyrrole3

195

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

196

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

197

B₂O₃

diboron trioxide

b2o3

198

CaCO₃

Calcium Carbonate

caco3

199

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

200

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

201

C₄H₄O⁺

Furan cation

furan+

202

C₃H₄O₂

propanedial

203

C₃H₄O₂

propenalol

204

C₄H₆O

cis-2-butenal

butenal2c

205

C₄H₆O

Furan, 2,5-dihydro-

furan25h

206

C₄H₈O

Furan, tetrahydro-

thf

207

C₄H₁₀O⁺

1-Butanol cation

butanol1+

208

TiCl₄

Titanium tetrachloride

ticl4

209

CCl₄⁺

Carbon tetrachloride cation

ccl4+

210

CF₃I

trifluoroiodomethane

cf3i

211

CCl₃I

trichloroiodomethane

ccl3i

212

CFClBrI

fluorochlorobromoiodomethane

cfclbri

213

CF₂I₂

difluorodiiodomethane

cf2i2

214

CCl₂I₂

dichlorodiiodomethane

ccl2i2

215

CBr₃I

tribromoiododmethane

cbr3i

216

GeBr₄

Germanium tetrabromide

gebr4

217

CI₄

tetraiodomethane

ci4

218

SiI₄

silicon tetraiodide

sii4

219

SCl₄

Sulfur tetrachloride

scl4

220

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

221

CHClCCHCl

1,3-dichloroallene

chclcchcl

222

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

223

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

224

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

225

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

226

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

227

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

228

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

229

C₄H₉F

1-fluorobutane

butaf1

230

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

231

XeF₄

Xenon tetrafluoride

xef4

232

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

233

C₆H₆⁺

Benzene cation

c6h6+

234

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

235

C₆H₁₀

cyclohexene

236

C₆H₁₂

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

dmcb12t

237

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

238

C₆H₁₂

3-methylenepentane

c760214

239

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

240

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

241

C₅H₅N

E-2,4-pentadienenitrile

bdcn

242

Li₂CO₃

Lithium Carbonate

li2co3

243

C₄H₄O₂

2(5H)-Furanone

furanone

244

C₂H₄O₄

Formic acid dimer

fadimer

245

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

246

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

247

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

248

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

249

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

250

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

251

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

252

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

253

C₂FCl₃

fluorotrichloroethene

c2fcl3

254

SbCl₅

Antimony pentachloride

sbcl5

255

IF₅

pentafluoroiodine

if5

256

C₄H₈Cl₂

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

c2211678

257

C₆H₅CH₂

benzyl radical

benzyl

258

C₇H₈

cycloheptatriene

cht

259

C₇H₈

Quadricyclane

qucy

260

C₇H₁₆

heptane

261

C₆H₇N

2-Methylpyridine

262

N₂O₅

Dinitrogen pentoxide

n2o5

263

C₄H₂O₃

Maleic Anhydride

malan

264

C₅H₅NO

2(1H)-Pyridinone

c72762006

265

C₅H₅NO

2(3H)-Pyridinone

c9000048

266

C₅H₅NO

2(5H)-Pyridinone

c9000037

267

C₅H₅NO

2-Pyridinol

c109104

268

C₅H₅NO

3(2H)-Pyridinone

c9000004

269

C₅H₅NO

3(4H)-Pyridinone

c9000026

270

C₅H₅NO

3(6H)-Pyridinone

c9000015

271

C₅H₅NO

3-Pyridinol

c109002

272

C₅H₅NO

4(1H)-Pryidinone

c9000060

273

C₅H₅NO

4(3H)-Pryidinone

c9000059

274

C₅H₅NO

4-Pyridinol

c626642

275

C₆H₆O

2,4-Cyclohexadienone

c24599573

276

C₆H₅SH

Benzenethiol

phsh

277

C₄H₈O₂S

Sulfolane

sulfolane

278

CH(C₂H₃)₃

trivinyl methane

tvm

279

C₆H₁₀O

cyclohexanone

chexo

280

C₆H₁₂O

hexanal

c6h12o

281

CF₃COCl

trifluoroacetyl chloride

cf3cocl

282

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

283

CF₃CHCl₂

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

cf3chcl2

284

CHCl₂CClF₂

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

chcl2cclf2

285

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

286

C₆H₅CCH

phenylacetylene

phac

287

C₈H₈

cyclooctatetraene

cot

288

CH₃C₆H₄CH₃

meta-xylene

mxylene

289

CH₃C₆H₄CH₃

paraxylene

pxylene

290

C₈H₁₈

Octane

c8h18

291

C₄O₄^--

squarate dianion

c4o4--

292

S₄N₄

Tetrasulfur tetranitride

s4n4

293

C₄H₄N₂O₂

Uracil

uracil

294

C₆H₅OCH₃

Anisole

anisole

295

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

296

CF₃CCl₃

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

cf3ccl3

297

IF₇

Iodine heptafluoride

if7

298

C₆H₄F₂

metadifluorobenzene

mdfb

299

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

300

C₉H₈

Indene

indene

301

C₆H₅COOH

benzoic acid

benzo

302

C₁₀H₁₆

adamantane

303

Fe(CO)₅

Iron pentacarbonyl

ipc

304

Fe(C₅H₅)₂

ferrocene

fecp2

305

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

306

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

307

C₁₂H₈

Acenaphthylene

acenaph

308

C₁₂H₁₀

biphenyl

309

C₆H₁₂O₆

Inositol

inositol

310

C₆F₆

hexafluorobenzene

c6f6

311

C₁₃H₁₀

Fluorene

fluorene

312

C₁₄H₁₀

Phenanthrene

phenanthrene

313

C₁₄H₁₄

Bibenzyl

bibenzyl

314

C₆H₅COC₆H₅

benzophenone

315

C₁₈H₁₂

Tetracene

tetracene

316

C₁₉H₁₆

Triphenylmethane

tpm

317

C₆₀

Buckminsterfullerene

c60

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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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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