CCCBDB List of Species with completed calculations

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

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count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
12	He	Helium atom
13	He^-	Helium atom anion	²S	K_h
14	He⁺	Helium atom cation	²S	K_h
15	HeH	Helium hydride	²Σ	C_∞v
16	HeH⁺	Helium hydride cation	¹Σ	C_∞v
17	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
18	Li	Lithium atom	²S	K_h
19	Li^-	Lithium atom anion	¹S	K_h
20	Li⁺	Lithium atom cation	¹S	K_h
21	Na	Sodium atom	²S	K_h
22	Na^-	Sodium atom anion	¹S	K_h
23	Na⁺	Sodium atom cation	¹S	K_h
24	K	Potassium atom	²S	K_h
25	K^-	Potassium atom anion	¹S	K_h
26	K⁺	Potassium atom cation	¹S	K_h
27	Cu	Copper atom	²S	K_h
28	Cu^-	Copper atom anion	¹S	K_h
29	Cu⁺	Copper atom cation	¹S	K_h
30	LiH	Lithium Hydride	¹Σ	C_∞v
31	LiH^-	lithium hydride anion	²Σ	C_∞v
32	LiH⁺	lithium hydride cation	²Σ	C_∞v
33	NaH	sodium hydride	¹Σ	C_∞v
34	NaH^-	sodium hydride anion	²Σ	C_∞v
35	NaH⁺	sodium hydride cation	²Σ	C_∞v
36	KH	Potassium hydride	¹Σ	C_∞v
37	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
38	CuH	Copper monohydride	¹Σ	C_∞v
39	Be	Beryllium atom	¹S	K_h
40	Be^-	Beryllium atom anion	²P	K_h
41	Be⁺	Beryllium atom cation	²S	K_h
42	Mg	Magnesium atom	¹S	K_h
43	Mg^-	Magnesium atom anion	²P	K_h
44	Mg⁺	Magnesium atom cation	²S	K_h
45	Ca	Calcium atom	¹S	K_h
46	Ca^-	Calcium atom anion	²D	K_h
47	Ca⁺	Calcium atom cation	²S	K_h
48	Zn	Zinc atom	¹S	K_h
49	Zn^-	Zinc atom anion	²P	K_h
50	Zn⁺	Zinc atom cation	²S	K_h
51	BeH	beryllium monohydride	²Σ	C_∞v
52	BeH^-	berylium monohydride anion	¹Σ	C_∞v
53	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
54	MgH	magnesium monohydride	²Σ	C_∞v
55	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
56	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
57	CaH	Calcium monohydride	²Σ	C_∞v
58	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
59	TiH	Titanium monohydride	⁴Φ	C_∞v
60	ZnH	Zinc monohydride	²Σ	C_∞v
61	ZnH⁺	Zinc, protonated
62	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
63	BeH₂⁺	Beryllium dihydride cation
64	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
65	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
66	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
67	B	Boron atom	²P	K_h
68	B	Boron atom	⁴P	K_h
69	B^-	Boron atom anion	³P	K_h
70	B⁺	Boron atom cation	¹S	K_h
71	Al	Aluminum atom	²P	K_h
72	Al^-	Aluminum atom anion	³P	K_h
73	Al^-	Aluminum atom anion	¹D	K_h
74	Al⁺	Aluminum atom cation	¹S	K_h
75	Sc	Scandium atom	²D	K_h
76	Sc⁺	Scandium cation	³D	K_h
77	Ga	Gallium atom	²P
78	Ga^-	Gallium atom anion	³P	O_h
79	Ga⁺	Gallium atom cation	¹S
80	BH	Boron monohydride	¹Σ	C_∞v
81	BH	Boron monohydride	³Π	C_∞v
82	BH^-	boron monohydride anion	²Π	C_∞v
83	BH^-	boron monohydride anion	⁴Σ	C_∞v
84	BH⁺	boron monohydride cation	²Σ	C_∞v
85	AlH	aluminum monohydride	¹Σ	C_∞v
86	AlH^-	aluminum monohydride anion	²Π	C_∞v
87	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
88	ScH	Scandium monohydride	¹Σ	C_∞v
89	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
90	GaH	Gallium monohydride	¹Σ	C_∞v
91	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
92	BH₂	boron dihydride	²A₁	C_2v
93	BH₂^-	boron dihydride anion	¹A₁	C_2v
94	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
95	AlH₂	aluminum dihydride	²A₁	C_2v
96	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
97	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
98	BH₃	boron trihydride	¹A₁^'	D_3h
99	BH₃^-	boron trihydride anion	²A₂^"	D_3h
100	BH₃^-	boron trihydride anion	²A₁	C_3v
101	BH₃⁺	boron trihydride cation	²E^'	D_3h
102	BH₃⁺	boron trihydride cation	²B₂	C_2v
103	BH₃⁺	boron trihydride cation		C_2v
104	AlH₃	aluminum trihydride	¹A₁^'	D_3h
105	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
106	AlH₃^-	aluminum trihydride anion		C_3v
107	AlH₃⁺	aluminum trihydride cation	²E	D_3h
108	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
109	ScH₃	Scandium trihydride	¹A₁^'	D_3h
110	ScH₃	Scandium trihydride	¹A₁	C_3v
111	GaH₃	Gallium trihydride	¹A₁^'	D_3h
112	BH₄	borohydride	²B₂	C_2v
113	BH₄^-	borohydride anion	¹A₁	T_d
114	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
115	C	Carbon atom	³P₀	K_h
116	C	Carbon atom	³P₁	K_h
117	C^-	Carbon atom anion	⁴S	K_h
118	C^-	Carbon atom anion	²D	K_h
119	C⁺	Carbon atom cation	²P	K_h
120	Si	Silicon atom	³P	K_h
121	Si^-	Silicon atom anion	⁴S	K_h
122	Si⁺	Silicon atom cation	²P	K_h
123	Ti	Titanium atom	³F	K_h
124	Ge	Germanium atom	³P	K_h
125	Ge^-	Germanium anion	⁴S	K_h
126	Ge⁺	Germanium cation	²P	K_h
127	CH	Methylidyne	²Π_1/2	C_∞v
128	CH	Methylidyne	⁴Σ^-	C_∞v
129	CH^-	methylidyne anion	³Σ	C_∞v
130	CH⁺	Methylidyne cation	¹Σ	C_∞v
131	SiH	Silylidyne	²Π	C_∞v
132	SiH^-	silicon monohydride anion	³Σ	C_∞v
133	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
134	GeH	germylidene	²Π	C_∞v
135	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
136	CH₂	Methylene	³B₁	C_2v
137	CH₂	Methylene	³Σ_G	D_∞h
138	CH₂	Methylene	¹A₁	C_2v
139	CH₂^-	methylene anion	²B₁	C_2v
140	CH₂⁺	methylene cation	²A₁	C_2v
141	CH₂⁺	methylene cation	²Π	D_∞h
142	SiH₂	silicon dihydride	¹A₁	C_2v
143	SiH₂	silicon dihydride	³B₁	C_2v
144	SiH₂^-	silicon dihydride anion	²B₁	C_2v
145	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
146	GeH₂	germylene	¹A₁	C_2v
147	GeH₂^-	germylene anion	²B₁	C_2v
148	CH₃	Methyl radical	²A₁	D_3h
149	CH₃^-	methyl anion	¹A₁	C_3v
150	CH₃⁺	methyl cation	¹A₁^'	D_3h
151	SiH₃	Silyl radical	²A₁	C_3v
152	SiH₃^-	Silyl anion	¹A₁	C_3v
153	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
154	GeH₃	Germyl radical	²A₁	C_3v
155	GeH₃⁺	germyl cation	¹A₁^'	D_3h
156	CD₄	methane-d4	¹A₁	T_d
157	CH₂D₂	methane-d2	¹A₁	C_2v
158	CH₃D	methane-d	¹A₁	C_3v
159	CH₄	Methane	¹A₁	T_d
160	CH₄^-	Methane anion	²A₁	T_d
161	CH₄⁺	Methane cation	²B₁	C_2v
162	CH₄⁺	Methane cation	²T₂	T_d
163	CHD₃	methane-d3	¹A₁	C_3v
164	SiH₂D₂	silane-d2
165	SiH₄	Silane	¹A₁	T_d
166	SiH₄⁺	Silane cation	²B₁	C_2v
167	GeH₄	Germane	¹A₁	T_d
168	SiH₅⁺	Silane, protonated
169	N	Nitrogen atom	⁴S	K_h
170	N^-	Nitrogen atom anion	³S	K_h
171	N⁺	Nitrogen atom cation	³P	K_h
172	P	Phosphorus atom	⁴S	K_h
173	P^-	Phosphorus atom anion	³P	K_h
174	P⁺	Phosphorus atom cation	³P	K_h
175	V	Vanadium atom	⁴F	K_h
176	V⁺	Vanadium atom cation	⁵D	K_h
177	As	Arsenic atomic	⁴S	K_h
178	As^-	Arsenic anion	³P	K_h
179	As⁺	Arsenic cation	³P	K_h
180	NH	Imidogen	³Σ^-	C_∞v
181	NH	Imidogen	¹Σ⁺	C_∞v
182	NH^-	Imidogen anion	²Π	C_∞v
183	NH⁺	imidogen cation	²Π	C_∞v
184	PH	phosphorus monohydride	³Σ^-	C_∞v
185	PH	phosphorus monohydride	¹Δ	C_∞v
186	PH^-	phosphorus monohydride anion	²Π	C_∞v
187	PH⁺	phosphorus monohydride cation	²Π	C_∞v
188	AsH	Arsenic monohydride	³Σ	C_∞v
189	AsH	Arsenic monohydride	¹Σ	C_∞v
190	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
191	ND₂	Amidogen-d2	²B₁	C_2v
192	NH₂	Amino radical	²B₁	C_2v
193	NH₂^-	amino anion	¹A₁	C_2v
194	NH₂⁺	Amino cation	³B₁	C_2v
195	NH₂⁺	Amino cation	¹A₁	C_2v
196	PH₂	Phosphino radical	²B₁	C_2v
197	PH₂^-	Phosphino anion	¹A₁	C_2v
198	PH₂⁺	Phosphino cation	¹A₁	C_2v
199	AsH₂	Arsenic dihydride	²A₁	C_2v
200	ND₃	Ammonia-d3	¹A₁	C_3v
201	NH₃	Ammonia	¹A₁	C_3v
202	NH₃^-	Ammonia anion	²A₁	C_3v
203	NH₃⁺	ammonia cation	²A₂^"	D_3h
204	PH₃	Phosphine	¹A₁	C_3v
205	PH₃⁺	Phosphine cation	²A₁	C_3v
206	AsH₃	Arsine	¹A₁	C_3v
207	AsH₃⁺	Arsine cation	²A₁	C_3v
208	AsH₄⁺	Arsonium
209	NH₄	Ammonium radical
210	NH₄⁺	ammonium cation	¹A₁	T_d
211	PH₄	Phosphoranyl radical
212	PH₄⁺	phosphonium cation
213	O	Oxygen atom	³S	K_h
214	O^-	Oxygen atom anion	²P	K_h
215	O⁺	Oxygen atom cation	⁴S	K_h
216	S	Sulfur atom	³P	K_h
217	S	Sulfur atom
218	S^-	Sulfur atom anion	²P	K_h
219	Se	Selenium atom	³P	K_h
220	Se^-	Selenium atom anion	²P	K_h
221	Se⁺	Selenium atom cation	⁴S	K_h
222	DO	Hydroxyl-d	²Π	C_∞v
223	OH	Hydroxyl radical	²Π	C_∞v
224	OH^-	hydroxide anion	¹Σ	C_∞v
225	OH⁺	hydoxyl cation	³Σ	C_∞v
226	OH⁺	hydoxyl cation	³Π	C_∞v
227	OH⁺	hydoxyl cation	¹Σ	C_∞v
228	DS	Mercapto-d	²Π	C_∞v
229	HS	Mercapto radical	²Π	C_∞v
230	HS^-	mercapto anion	¹Σ	C_∞v
231	HS⁺	sulfur monohydride cation	³Σ	C_∞v
232	CrH	Chromium hydride	⁶Σ	C_∞v
233	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
234	HSe	Selenium monohydride	²Π	C_∞v
235	HSe^-	selenium monohydride anion	¹Σ	C_∞v
236	HSe⁺	selenium monohydride cation	³Σ	C_∞v
237	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
238	D₂O	Deuterium oxide	¹A₁	C_2v
239	H₂O	Water	¹A₁	C_2v
240	H₂O^-	water anion	²A₁	C_2v
241	H₂O^-	water anion	²A^'	C_s
242	H₂O⁺	water cation	²B₁	C_2v
243	HDO	Water-d1	¹A₁	C_2v
244	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
245	H₂S	Hydrogen sulfide	¹A₁	C_2v
246	H₂S^-	Hydrogen sulfide anion	²B₂	C_2v
247	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
248	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
249	H₂Se	Hydrogen selenide	¹A₁	C_2v
250	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
251	H₃O⁺	hydronium cation	¹A₁	C_3v
252	H₃S⁺	Sulfonium cation	¹A₁	C_3v
253	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
254	F	Fluorine atom	²P	K_h
255	F^-	Fluorine atom anion	¹S	K_h
256	F⁺	Fluorine atom cation	³S	K_h
257	F⁺	Fluorine atom cation	¹D	K_h
258	Cl	Chlorine atom	²P	K_h
259	Cl^-	Chlorine atom anion	¹S	K_h
260	Cl⁺	Chlorine atom cation	³P	K_h
261	Cl⁺	Chlorine atom cation	¹D	K_h
262	Br	Bromine atom	²P	K_h
263	Br^-	Bromine atom anion	¹S	K_h
264	Br⁺	Bromine atom cation	³P	K_h
265	DF	Hydrofluoric acid-d	¹Σ	C_∞v
266	HF	Hydrogen fluoride	¹Σ	C_∞v
267	HF^-	hydrogen fluoride anion	²Σ	C_∞v
268	HF⁺	hydrogen fluoride cation	²Π	C_∞v
269	DCl	Hydrochloric acid-d	¹Σ	C_∞v
270	HCl	Hydrogen chloride	¹Σ	C_∞v
271	HCl^-	hydrogen chloride anion	²Σ	C_∞v
272	HCl⁺	hydrogen chloride cation	²Π	C_∞v
273	HBr	hydrogen bromide	¹Σ	C_∞v
274	HBr^-	hydrogen bromide anion	²Σ	C_∞v
275	HBr⁺	hydrogen bromide cation	²Π	C_∞v
276	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
277	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
278	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
279	Ne	Neon atom	¹S	K_h
280	Ne	Neon atom
281	Ne^-	Neon atom anion	²S	K_h
282	Ne⁺	Neon atom cation	²P	K_h
283	Ar	Argon atom	¹S	K_h
284	Ar^-	Argon atom anion	²S	K_h
285	Ar⁺	Argon atom cation	²P	K_h
286	Kr	Krypton atom	¹S	K_h
287	Kr⁺	Krypton cation	²P	K_h
288	HeLi⁺	Helium Lithium cation
289	NeH	neon hydrogen	²Σ	C_∞v
290	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
291	ArH⁺	Argon hydride cation	¹Σ	C_∞v
292	KrH⁺	Protonated Krypton	¹Σ	C_∞v
293	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
294	Li₂	Lithium diatomic	¹Σ_g	D_∞v
295	Li₂	Lithium diatomic	³Σ_u	D_∞v
296	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
297	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
298	NaLi	lithium sodium	¹Σ	C_∞v
299	NaLi^-	lithium sodium anion	²Σ	C_∞v
300	NaLi⁺	lithium sodium cation	²Σ	C_∞v
301	LiK	Lithium Potassium	¹Σ	C_∞v
302	Na₂	Sodium diatomic	¹Σ_g	D_∞h
303	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
304	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
305	NaK	Sodium Potassium	¹Σ	C_∞v
306	NaK⁺	Sodium Potassium diatomic cation		1
307	K₂	Potassium diatomic	¹Σ_g	D_∞h
308	Cu₂	Copper diatomic	¹Σ_g	D_∞h
309	LiBe	Lithium Beryllium	²Σ	C_∞v
310	LiMg	Lithium magnesium	²Σ	C_∞v
311	NaBe	Sodium Beryllium	²Σ	C_∞v
312	NaMg	Sodium Magnesium	²Σ	C_∞v
313	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
314	Be₂	Beryllium diatomic	³Π_g	D_∞h
315	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
316	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
317	BeMg	Beryllium Magnesium	¹Σ	C_∞v
318	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
319	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
320	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
321	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
322	LiB	Lithium boride	³Π	C_∞v
323	LiAl	Lithium Aluminum
324	NaAl	Sodium aluminum	¹Σ	C_∞v
325	BeB	Beryllium monoboride	²Π	C_∞v
326	B₂	Boron diatomic	³Σ_g	D_∞h
327	B₂	Boron diatomic	¹Σ_g	D_∞h
328	B₂	Boron diatomic	⁵Σ_u	D_∞h
329	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
330	B₂⁺	Boron diatomic cation	²Π	D_∞h
331	BAl	Boron Aluminum	³Σ	C_∞v
332	Al₂	Aluminum diatomic	³Σ_g	D_∞h
333	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
334	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
335	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
336	BGa	Boron Gallium	³Σ	C_∞v
337	AlGa	Aluminum Gallium	³Σ	C_∞v
338	AlGa	Aluminum Gallium	¹Σ	C_∞v
339	Ga₂	Gallium diatomic	³P_iu
340	HBBH	Diborane(2)	³Σ_G	D_∞h
341	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
342	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
343	B₂H₆	Diborane	¹A_g	D_2h
344	B₂H₆⁺	Diborane cation
345	Ga₂H₆	digallane	¹A_G	D_2h
346	BeC	Beryllium Carbide	³Σ^-	C_∞v
347	BeC	Beryllium Carbide
348	CaC	Calcium monocarbide
349	BC	boron monocarbide	⁴Σ^-	C_∞v
350	BC	boron monocarbide	²Π	C_∞v
351	BC^-	boron monocarbide anion	³Π_u	C_∞v
352	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
353	BC⁺	boron monocarbide cation	³Σ	C_∞v
354	BC⁺	boron monocarbide cation	¹Σ	C_∞v
355	AlC	Aluminum carbide	⁴Σ	C_∞v
356	BSi	Boron silicide	⁴Σ	C_∞v
357	BSi	Boron silicide	²Σ	C_∞v
358	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
359	C₂	Carbon diatomic	³Π_u	D_∞h
360	C₂	Carbon diatomic	³Σ_g^-
361	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
362	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
363	C₂⁺	carbon diatomic cation	²Π	D_∞h
364	SiC	silicon monocarbide	³Σ	C_∞v
365	SiC	silicon monocarbide	¹Σ	C_∞v
366	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
367	SiC⁺	silicon monocarbide cation	²Π	C_∞v
368	Si₂	Silicon diatomic	³Σ_g	D_∞h
369	Si₂	Silicon diatomic	¹Σ_g	D_∞h
370	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
371	Si₂⁺	silcon diatomic cation	²Π	D_∞h
372	GeC	Germanium monocarbide	¹Σ	C_∞v
373	GeC	Germanium monocarbide
374	SiGe	Silicon Germanium
375	Ge₂	Germanium diatomic	³Σ_g	D_∞h
376	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
377	C₂H	Ethynyl radical	²Σ	C_∞v
378	C₂H^-	Ethynyl anion	¹Σ	C_∞v
379	C₂H⁺	Ethynyl cation	³Π	C_∞v
380	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
381	ZnCH₂	Zinc methylene	³B₁	C_2v
382	ZnCH₂	Zinc methylene	¹A₁	C_2v
383	ZnCH₂	Zinc methylene	¹A^'	C_s
384	C₂H₂	Acetylene	¹Σ_g	D_∞h
385	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
386	C₂H₂⁺	acetylene cation
387	CCH₂	vinylidene	¹A₁	C_2v
388	CCH₂	vinylidene	³B₂	C_2v
389	H₂CC^-	vinylidene anion
390	HCCH^-	acetylene anion
391	HCCH^-	acetylene anion
392	Si₂H₂	disilyne
393	Si₂H₂	disilyne
394	Si₂H₂	disilyne
395	Si₂H₂	disilyne
396	CH₃Li	methyl lithium	¹A₁	C_3v
397	CuCH₃	monomethyl copper	¹A₁	C_3v
398	ZnCH₃	Zinc monomethyl	²A₁	C_3v
399	CH₂BH	methyleneborane	¹A₁	C_2v
400	C₂H₃	vinyl	²A^'	C_s
401	C₂H₃^-	vinyl anion	¹A^'	C_s
402	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
403	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
404	C₂H₄	Ethylene	¹A_g	D_2h
405	C₂H₄^-	Ethylene anion	²B_2g	D_2h
406	C₂H₄^-	Ethylene anion	²A_g	C_2h
407	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
408	C₂H₄⁺	Ethylene cation	²B₃	D₂
409	CH₃CH	methylmethylene	³A^"	C_s
410	CH₂SiH₂	silaethylene	¹A₁	C_2v
411	Si₂H₄	Disilene
412	Si₂H₄	Disilene
413	Si₂H₄	Disilene
414	CH₃BH₂	methylborane	¹A^'	C_s
415	C₂H₅	Ethyl radical	²A^'	C_s
416	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
417	C₂H₅⁺	Ethyl cation	¹A^'	C_s
418	C₂H₆	Ethane	¹A_1g	D_3d
419	C₂H₆	Ethane	¹A₁^'	D_3h
420	C₂H₆⁺	ethane cation	²B_g	C_2h
421	C₂H₆⁺	ethane cation	²A_g	C_i
422	CH₃SiH₃	methyl silane	¹A₁	C₃
423	Si₂H₆	disilane	¹E_u	D_3d
424	GeH₃CH₃	methyl germane	¹A₁	C_3v
425	C₂H₇⁺	Ethane, protonated	¹A	C₂
426	LiN	Lithium Nitride	³Σ	C_∞v
427	LiN	Lithium Nitride	¹Σ	C_∞v
428	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
429	LiP	Lithium monophosphide
430	LiP	Lithium monophosphide
431	BeN	Beryllium mononitride	⁴Σ	C_∞v
432	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
433	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
434	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
435	MgN	Magnesium Nitride
436	MgN	Magnesium Nitride
437	BN^-	boron nitride anion	²Σ	C_∞v
438	AlN^-	aluminum mononitride anion	²Σ	C_∞v
439	AlN⁺	aluminum mononitride cation	²Π	C_∞v
440	BP	Boron monophosphide	³Π	C_∞v
441	BP	Boron monophosphide	¹Σ	C_∞v
442	AlP	Aluminum monophosphide	³Σ	C_∞v
443	AlP	Aluminum monophosphide	³Π	C_∞v
444	AlP	Aluminum monophosphide	¹Σ	C_∞v
445	GaP	Gallium monophosphide	³Σ	C_∞v
446	GaP	Gallium monophosphide	¹Σ	C_∞v
447	GaAs	Gallium arsenide	³Π
448	GaAs	Gallium arsenide	¹Σ
449	BN	boron nitride	³Π	C_∞v
450	BN	boron nitride	¹Σ	C_∞v
451	BN⁺	boron nitride cation	²Π	C_∞v
452	AlN	Aluminum nitride	³Π_i	C_∞v
453	AlN	Aluminum nitride	¹Σ	C_∞v
454	CN	Cyano radical	²Σ	C_∞v
455	CN^-	cyanide anion	¹Σ	C_∞v
456	CN⁺	Cyano cation	¹Σ	C_∞v
457	CP	Carbon monophosphide	²Σ	C_∞v
458	CP^-	carbon monophosphide anion	¹Σ	C_∞v
459	CP⁺	carbon monophosphide cation	³Σ	C_∞v
460	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
461	SiN	Silicon nitride	²Σ	C_∞v
462	SiN^-	silicon mononitride anion	¹Σ	C_∞v
463	SiN⁺	silicon mononitride cation	³Π	C_∞v
464	SiP	Silicon monophosphide	²Π	C_∞v
465	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
466	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
467	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
468	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
469	N₂	Nitrogen diatomic
470	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
471	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
472	PN	Phosphorus mononitride	¹Σ	C_∞v
473	PN^-	phosphorus nitride anion	²Π	C_∞v
474	PN⁺	phosphorus nitride cation	²Π	C_∞v
475	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
476	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
477	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
478	AsN	Arsenic mononitride	¹Σ	C_∞v
479	As₂	Arsenic diatomic	¹Σ_g	D_∞h
480	HNB	hydrogen nitrogen boron	²Σ	C_∞v
481	HNC	hydrogen isocyanide	¹Σ	C_∞v
482	HCN	Hydrogen cyanide	¹Σ	C_∞v
483	HCN^-	Hydrogen cyanide anion	²A^'	C_s
484	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
485	HNC⁺	hydrogen isocyanide cation
486	HCP	Phosphaethyne	¹Σ	C_∞v
487	HCP⁺	Phosphaethyne cation
488	NNH	Dinitrogen monohydride	²A^'	C_s
489	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
490	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
491	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
492	LiNH₂	lithium amide
493	HBNH	Boranimine	¹Σ	C_∞v
494	CNH₂	Aminomethylidyne radical	²B₂	C_2v
495	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
496	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
497	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
498	HCNH	methyleneazane	²A^'	CS cis
499	HCNH	methyleneazane	²A^'	CS trans
500	H₂NN	Isodiazene

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

Helium atom

He^-

Helium atom anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH

Helium hydride

²Σ

C_∞v

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Potassium atom

²S

K_h

K^-

Potassium atom anion

¹S

K_h

K⁺

Potassium atom cation

¹S

K_h

Copper atom

²S

K_h

Cu^-

Copper atom anion

¹S

K_h

Cu⁺

Copper atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

Zinc atom

¹S

K_h

Zn^-

Zinc atom anion

²P

K_h

Zn⁺

Zinc 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

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 anion

¹D

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

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

100

BH₃^-

boron trihydride anion

²A₁

C_3v

101

BH₃⁺

boron trihydride cation

²E^'

D_3h

102

BH₃⁺

boron trihydride cation

²B₂

C_2v

103

BH₃⁺

boron trihydride cation

C_2v

104

AlH₃

aluminum trihydride

¹A₁^'

D_3h

105

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

106

AlH₃^-

aluminum trihydride anion

C_3v

107

AlH₃⁺

aluminum trihydride cation

²E

D_3h

108

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

109

ScH₃

Scandium trihydride

¹A₁^'

D_3h

110

ScH₃

Scandium trihydride

¹A₁

C_3v

111

GaH₃

Gallium trihydride

¹A₁^'

D_3h

112

BH₄

borohydride

²B₂

C_2v

113

BH₄^-

borohydride anion

¹A₁

T_d

114

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

115

Carbon atom

³P₀

K_h

116

Carbon atom

³P₁

K_h

117

C^-

Carbon atom anion

⁴S

K_h

118

C^-

Carbon atom anion

²D

K_h

119

C⁺

Carbon atom cation

²P

K_h

120

Silicon atom

³P

K_h

121

Si^-

Silicon atom anion

⁴S

K_h

122

Si⁺

Silicon atom cation

²P

K_h

123

Titanium atom

³F

K_h

124

Germanium atom

³P

K_h

125

Ge^-

Germanium anion

⁴S

K_h

126

Ge⁺

Germanium cation

²P

K_h

127

Methylidyne

²Π_1/2

C_∞v

128

Methylidyne

⁴Σ^-

C_∞v

129

CH^-

methylidyne anion

³Σ

C_∞v

130

CH⁺

Methylidyne cation

¹Σ

C_∞v

131

SiH

Silylidyne

²Π

C_∞v

132

SiH^-

silicon monohydride anion

³Σ

C_∞v

133

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

134

GeH

germylidene

²Π

C_∞v

135

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

136

CH₂

Methylene

³B₁

C_2v

137

CH₂

Methylene

³Σ_G

D_∞h

138

CH₂

Methylene

¹A₁

C_2v

139

CH₂^-

methylene anion

²B₁

C_2v

140

CH₂⁺

methylene cation

²A₁

C_2v

141

CH₂⁺

methylene cation

²Π

D_∞h

142

SiH₂

silicon dihydride

¹A₁

C_2v

143

SiH₂

silicon dihydride

³B₁

C_2v

144

SiH₂^-

silicon dihydride anion

²B₁

C_2v

145

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

146

GeH₂

germylene

¹A₁

C_2v

147

GeH₂^-

germylene anion

²B₁

C_2v

148

CH₃

Methyl radical

²A₁

D_3h

149

CH₃^-

methyl anion

¹A₁

C_3v

150

CH₃⁺

methyl cation

¹A₁^'

D_3h

151

SiH₃

Silyl radical

²A₁

C_3v

152

SiH₃^-

Silyl anion

¹A₁

C_3v

153

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

154

GeH₃

Germyl radical

²A₁

C_3v

155

GeH₃⁺

germyl cation

¹A₁^'

D_3h

156

CD₄

methane-d4

¹A₁

T_d

157

CH₂D₂

methane-d2

¹A₁

C_2v

158

CH₃D

methane-d

¹A₁

C_3v

159

CH₄

Methane

¹A₁

T_d

160

CH₄^-

Methane anion

²A₁

T_d

161

CH₄⁺

Methane cation

²B₁

C_2v

162

CH₄⁺

Methane cation

²T₂

T_d

163

CHD₃

methane-d3

¹A₁

C_3v

164

SiH₂D₂

silane-d2

165

SiH₄

Silane

¹A₁

T_d

166

SiH₄⁺

Silane cation

²B₁

C_2v

167

GeH₄

Germane

¹A₁

T_d

168

SiH₅⁺

Silane, protonated

169

Nitrogen atom

⁴S

K_h

170

N^-

Nitrogen atom anion

³S

K_h

171

N⁺

Nitrogen atom cation

³P

K_h

172

Phosphorus atom

⁴S

K_h

173

P^-

Phosphorus atom anion

³P

K_h

174

P⁺

Phosphorus atom cation

³P

K_h

175

Vanadium atom

⁴F

K_h

176

V⁺

Vanadium atom cation

⁵D

K_h

177

Arsenic atomic

⁴S

K_h

178

As^-

Arsenic anion

³P

K_h

179

As⁺

Arsenic cation

³P

K_h

180

Imidogen

³Σ^-

C_∞v

181

Imidogen

¹Σ⁺

C_∞v

182

NH^-

Imidogen anion

²Π

C_∞v

183

NH⁺

imidogen cation

²Π

C_∞v

184

phosphorus monohydride

³Σ^-

C_∞v

185

phosphorus monohydride

¹Δ

C_∞v

186

PH^-

phosphorus monohydride anion

²Π

C_∞v

187

PH⁺

phosphorus monohydride cation

²Π

C_∞v

188

AsH

Arsenic monohydride

³Σ

C_∞v

189

AsH

Arsenic monohydride

¹Σ

C_∞v

190

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

191

ND₂

Amidogen-d2

²B₁

C_2v

192

NH₂

Amino radical

²B₁

C_2v

193

NH₂^-

amino anion

¹A₁

C_2v

194

NH₂⁺

Amino cation

³B₁

C_2v

195

NH₂⁺

Amino cation

¹A₁

C_2v

196

PH₂

Phosphino radical

²B₁

C_2v

197

PH₂^-

Phosphino anion

¹A₁

C_2v

198

PH₂⁺

Phosphino cation

¹A₁

C_2v

199

AsH₂

Arsenic dihydride

²A₁

C_2v

200

ND₃

Ammonia-d3

¹A₁

C_3v

201

NH₃

Ammonia

¹A₁

C_3v

202

NH₃^-

Ammonia anion

²A₁

C_3v

203

NH₃⁺

ammonia cation

²A₂^"

D_3h

204

PH₃

Phosphine

¹A₁

C_3v

205

PH₃⁺

Phosphine cation

²A₁

C_3v

206

AsH₃

Arsine

¹A₁

C_3v

207

AsH₃⁺

Arsine cation

²A₁

C_3v

208

AsH₄⁺

Arsonium

209

NH₄

Ammonium radical

210

NH₄⁺

ammonium cation

¹A₁

T_d

211

PH₄

Phosphoranyl radical

212

PH₄⁺

phosphonium cation

213

Oxygen atom

³S

K_h

214

O^-

Oxygen atom anion

²P

K_h

215

O⁺

Oxygen atom cation

⁴S

K_h

216

Sulfur atom

³P

K_h

217

Sulfur atom

218

S^-

Sulfur atom anion

²P

K_h

219

Selenium atom

³P

K_h

220

Se^-

Selenium atom anion

²P

K_h

221

Se⁺

Selenium atom cation

⁴S

K_h

222

Hydroxyl-d

²Π

C_∞v

223

Hydroxyl radical

²Π

C_∞v

224

OH^-

hydroxide anion

¹Σ

C_∞v

225

OH⁺

hydoxyl cation

³Σ

C_∞v

226

OH⁺

hydoxyl cation

³Π

C_∞v

227

OH⁺

hydoxyl cation

¹Σ

C_∞v

228

Mercapto-d

²Π

C_∞v

229

Mercapto radical

²Π

C_∞v

230

HS^-

mercapto anion

¹Σ

C_∞v

231

HS⁺

sulfur monohydride cation

³Σ

C_∞v

232

CrH

Chromium hydride

⁶Σ

C_∞v

233

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

234

HSe

Selenium monohydride

²Π

C_∞v

235

HSe^-

selenium monohydride anion

¹Σ

C_∞v

236

HSe⁺

selenium monohydride cation

³Σ

C_∞v

237

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

238

D₂O

Deuterium oxide

¹A₁

C_2v

239

H₂O

Water

¹A₁

C_2v

240

H₂O^-

water anion

²A₁

C_2v

241

H₂O^-

water anion

²A^'

C_s

242

H₂O⁺

water cation

²B₁

C_2v

243

HDO

Water-d1

¹A₁

C_2v

244

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

245

H₂S

Hydrogen sulfide

¹A₁

C_2v

246

H₂S^-

Hydrogen sulfide anion

²B₂

C_2v

247

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

248

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

249

H₂Se

Hydrogen selenide

¹A₁

C_2v

250

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

251

H₃O⁺

hydronium cation

¹A₁

C_3v

252

H₃S⁺

Sulfonium cation

¹A₁

C_3v

253

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

254

Fluorine atom

²P

K_h

255

F^-

Fluorine atom anion

¹S

K_h

256

F⁺

Fluorine atom cation

³S

K_h

257

F⁺

Fluorine atom cation

¹D

K_h

258

Chlorine atom

²P

K_h

259

Cl^-

Chlorine atom anion

¹S

K_h

260

Cl⁺

Chlorine atom cation

³P

K_h

261

Cl⁺

Chlorine atom cation

¹D

K_h

262

Bromine atom

²P

K_h

263

Br^-

Bromine atom anion

¹S

K_h

264

Br⁺

Bromine atom cation

³P

K_h

265

Hydrofluoric acid-d

¹Σ

C_∞v

266

Hydrogen fluoride

¹Σ

C_∞v

267

HF^-

hydrogen fluoride anion

²Σ

C_∞v

268

HF⁺

hydrogen fluoride cation

²Π

C_∞v

269

DCl

Hydrochloric acid-d

¹Σ

C_∞v

270

HCl

Hydrogen chloride

¹Σ

C_∞v

271

HCl^-

hydrogen chloride anion

²Σ

C_∞v

272

HCl⁺

hydrogen chloride cation

²Π

C_∞v

273

HBr

hydrogen bromide

¹Σ

C_∞v

274

HBr^-

hydrogen bromide anion

²Σ

C_∞v

275

HBr⁺

hydrogen bromide cation

²Π

C_∞v

276

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

277

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

278

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

279

Neon atom

¹S

K_h

280

Neon atom

281

Ne^-

Neon atom anion

²S

K_h

282

Ne⁺

Neon atom cation

²P

K_h

283

Argon atom

¹S

K_h

284

Ar^-

Argon atom anion

²S

K_h

285

Ar⁺

Argon atom cation

²P

K_h

286

Krypton atom

¹S

K_h

287

Kr⁺

Krypton cation

²P

K_h

288

HeLi⁺

Helium Lithium cation

289

NeH

neon hydrogen

²Σ

C_∞v

290

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

291

ArH⁺

Argon hydride cation

¹Σ

C_∞v

292

KrH⁺

Protonated Krypton

¹Σ

C_∞v

293

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

294

Li₂

Lithium diatomic

¹Σ_g

D_∞v

295

Li₂

Lithium diatomic

³Σ_u

D_∞v

296

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

297

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

298

NaLi

lithium sodium

¹Σ

C_∞v

299

NaLi^-

lithium sodium anion

²Σ

C_∞v

300

NaLi⁺

lithium sodium cation

²Σ

C_∞v

301

LiK

Lithium Potassium

¹Σ

C_∞v

302

Na₂

Sodium diatomic

¹Σ_g

D_∞h

303

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

304

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

305

NaK

Sodium Potassium

¹Σ

C_∞v

306

NaK⁺

Sodium Potassium diatomic cation

307

K₂

Potassium diatomic

¹Σ_g

D_∞h

308

Cu₂

Copper diatomic

¹Σ_g

D_∞h

309

LiBe

Lithium Beryllium

²Σ

C_∞v

310

LiMg

Lithium magnesium

²Σ

C_∞v

311

NaBe

Sodium Beryllium

²Σ

C_∞v

312

NaMg

Sodium Magnesium

²Σ

C_∞v

313

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

314

Be₂

Beryllium diatomic

³Π_g

D_∞h

315

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

316

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

317

BeMg

Beryllium Magnesium

¹Σ

C_∞v

318

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

319

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

320

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

321

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

322

LiB

Lithium boride

³Π

C_∞v

323

LiAl

Lithium Aluminum

324

NaAl

Sodium aluminum

¹Σ

C_∞v

325

BeB

Beryllium monoboride

²Π

C_∞v

326

B₂

Boron diatomic

³Σ_g

D_∞h

327

B₂

Boron diatomic

¹Σ_g

D_∞h

328

B₂

Boron diatomic

⁵Σ_u

D_∞h

329

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

330

B₂⁺

Boron diatomic cation

²Π

D_∞h

331

BAl

Boron Aluminum

³Σ

C_∞v

332

Al₂

Aluminum diatomic

³Σ_g

D_∞h

333

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

334

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

335

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

336

BGa

Boron Gallium

³Σ

C_∞v

337

AlGa

Aluminum Gallium

³Σ

C_∞v

338

AlGa

Aluminum Gallium

¹Σ

C_∞v

339

Ga₂

Gallium diatomic

³P_iu

340

HBBH

Diborane(2)

³Σ_G

D_∞h

341

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

342

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

343

B₂H₆

Diborane

¹A_g

D_2h

344

B₂H₆⁺

Diborane cation

345

Ga₂H₆

digallane

¹A_G

D_2h

346

BeC

Beryllium Carbide

³Σ^-

C_∞v

347

BeC

Beryllium Carbide

348

CaC

Calcium monocarbide

349

boron monocarbide

⁴Σ^-

C_∞v

350

boron monocarbide

²Π

C_∞v

351

BC^-

boron monocarbide anion

³Π_u

C_∞v

352

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

353

BC⁺

boron monocarbide cation

³Σ

C_∞v

354

BC⁺

boron monocarbide cation

¹Σ

C_∞v

355

AlC

Aluminum carbide

⁴Σ

C_∞v

356

BSi

Boron silicide

⁴Σ

C_∞v

357

BSi

Boron silicide

²Σ

C_∞v

358

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

359

C₂

Carbon diatomic

³Π_u

D_∞h

360

C₂

Carbon diatomic

³Σ_g^-

361

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

362

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

363

C₂⁺

carbon diatomic cation

²Π

D_∞h

364

SiC

silicon monocarbide

³Σ

C_∞v

365

SiC

silicon monocarbide

¹Σ

C_∞v

366

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

367

SiC⁺

silicon monocarbide cation

²Π

C_∞v

368

Si₂

Silicon diatomic

³Σ_g

D_∞h

369

Si₂

Silicon diatomic

¹Σ_g

D_∞h

370

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

371

Si₂⁺

silcon diatomic cation

²Π

D_∞h

372

GeC

Germanium monocarbide

¹Σ

C_∞v

373

GeC

Germanium monocarbide

374

SiGe

Silicon Germanium

375

Ge₂

Germanium diatomic

³Σ_g

D_∞h

376

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

377

C₂H

Ethynyl radical

²Σ

C_∞v

378

C₂H^-

Ethynyl anion

¹Σ

C_∞v

379

C₂H⁺

Ethynyl cation

³Π

C_∞v

380

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

381

ZnCH₂

Zinc methylene

³B₁

C_2v

382

ZnCH₂

Zinc methylene

¹A₁

C_2v

383

ZnCH₂

Zinc methylene

¹A^'

C_s

384

C₂H₂

Acetylene

¹Σ_g

D_∞h

385

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

386

C₂H₂⁺

acetylene cation

387

CCH₂

vinylidene

¹A₁

C_2v

388

CCH₂

vinylidene

³B₂

C_2v

389

H₂CC^-

vinylidene anion

390

HCCH^-

acetylene anion

391

HCCH^-

acetylene anion

392

Si₂H₂

disilyne

393

Si₂H₂

disilyne

394

Si₂H₂

disilyne

395

Si₂H₂

disilyne

396

CH₃Li

methyl lithium

¹A₁

C_3v

397

CuCH₃

monomethyl copper

¹A₁

C_3v

398

ZnCH₃

Zinc monomethyl

²A₁

C_3v

399

CH₂BH

methyleneborane

¹A₁

C_2v

400

C₂H₃

vinyl

²A^'

C_s

401

C₂H₃^-

vinyl anion

¹A^'

C_s

402

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

403

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

404

C₂H₄

Ethylene

¹A_g

D_2h

405

C₂H₄^-

Ethylene anion

²B_2g

D_2h

406

C₂H₄^-

Ethylene anion

²A_g

C_2h

407

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

408

C₂H₄⁺

Ethylene cation

²B₃

D₂

409

CH₃CH

methylmethylene

³A^"

C_s

410

CH₂SiH₂

silaethylene

¹A₁

C_2v

411

Si₂H₄

Disilene

412

Si₂H₄

Disilene

413

Si₂H₄

Disilene

414

CH₃BH₂

methylborane

¹A^'

C_s

415

C₂H₅

Ethyl radical

²A^'

C_s

416

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

417

C₂H₅⁺

Ethyl cation

¹A^'

C_s

418

C₂H₆

Ethane

¹A_1g

D_3d

419

C₂H₆

Ethane

¹A₁^'

D_3h

420

C₂H₆⁺

ethane cation

²B_g

C_2h

421

C₂H₆⁺

ethane cation

²A_g

C_i

422

CH₃SiH₃

methyl silane

¹A₁

C₃

423

Si₂H₆

disilane

¹E_u

D_3d

424

GeH₃CH₃

methyl germane

¹A₁

C_3v

425

C₂H₇⁺

Ethane, protonated

¹A

C₂

426

LiN

Lithium Nitride

³Σ

C_∞v

427

LiN

Lithium Nitride

¹Σ

C_∞v

428

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

429

LiP

Lithium monophosphide

430

LiP

Lithium monophosphide

431

BeN

Beryllium mononitride

⁴Σ

C_∞v

432

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

433

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

434

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

435

MgN

Magnesium Nitride

436

MgN

Magnesium Nitride

437

BN^-

boron nitride anion

²Σ

C_∞v

438

AlN^-

aluminum mononitride anion

²Σ

C_∞v

439

AlN⁺

aluminum mononitride cation

²Π

C_∞v

440

Boron monophosphide

³Π

C_∞v

441

Boron monophosphide

¹Σ

C_∞v

442

AlP

Aluminum monophosphide

³Σ

C_∞v

443

AlP

Aluminum monophosphide

³Π

C_∞v

444

AlP

Aluminum monophosphide

¹Σ

C_∞v

445

GaP

Gallium monophosphide

³Σ

C_∞v

446

GaP

Gallium monophosphide

¹Σ

C_∞v

447

GaAs

Gallium arsenide

³Π

448

GaAs

Gallium arsenide

¹Σ

449

boron nitride

³Π

C_∞v

450

boron nitride

¹Σ

C_∞v

451

BN⁺

boron nitride cation

²Π

C_∞v

452

AlN

Aluminum nitride

³Π_i

C_∞v

453

AlN

Aluminum nitride

¹Σ

C_∞v

454

Cyano radical

²Σ

C_∞v

455

CN^-

cyanide anion

¹Σ

C_∞v

456

CN⁺

Cyano cation

¹Σ

C_∞v

457

Carbon monophosphide

²Σ

C_∞v

458

CP^-

carbon monophosphide anion

¹Σ

C_∞v

459

CP⁺

carbon monophosphide cation

³Σ

C_∞v

460

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

461

SiN

Silicon nitride

²Σ

C_∞v

462

SiN^-

silicon mononitride anion

¹Σ

C_∞v

463

SiN⁺

silicon mononitride cation

³Π

C_∞v

464

SiP

Silicon monophosphide

²Π

C_∞v

465

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

466

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

467

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

468

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

469

N₂

Nitrogen diatomic

470

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

471

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

472

Phosphorus mononitride

¹Σ

C_∞v

473

PN^-

phosphorus nitride anion

²Π

C_∞v

474

PN⁺

phosphorus nitride cation

²Π

C_∞v

475

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

476

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

477

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

478

AsN

Arsenic mononitride

¹Σ

C_∞v

479

As₂

Arsenic diatomic

¹Σ_g

D_∞h

480

HNB

hydrogen nitrogen boron

²Σ

C_∞v

481

HNC

hydrogen isocyanide

¹Σ

C_∞v

482

HCN

Hydrogen cyanide

¹Σ

C_∞v

483

HCN^-

Hydrogen cyanide anion

²A^'

C_s

484

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

485

HNC⁺

hydrogen isocyanide cation

486

HCP

Phosphaethyne

¹Σ

C_∞v

487

HCP⁺

Phosphaethyne cation

488

NNH

Dinitrogen monohydride

²A^'

C_s

489

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

490

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

491

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

492

LiNH₂

lithium amide

493

HBNH

Boranimine

¹Σ

C_∞v

494

CNH₂

Aminomethylidyne radical

²B₂

C_2v

495

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

496

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

497

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

498

HCNH

methyleneazane

²A^'

CS cis

499

HCNH

methyleneazane

²A^'

CS trans

500

H₂NN

Isodiazene

501

N₂H₂

(E)-diazene

¹A_g

C_2h

502

N₂H₂

(Z)-Diazene

¹A₁

C_2v

503

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

504

CH₂NH

Methanimine

¹A^'

C_s

505

CH₂NH⁺

Methanimine cation

506

CHNH₂

aminomethylene

507

CHNH₂⁺

Aminocarbene cation

508

CH₂PH

Phosphaethene

¹A^'

C_s

509

BH₂NH₂

Boranamine

510

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

511

N₂H₄

Hydrazine

¹A

C₂

512

N₂H₄⁺

hydrazine cation

²A_G

C_2h

513

P₂H₄

Diphosphine

¹A

C₂

514

CH₃NH₂

methyl amine

¹A^'

C_s

515

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

516

CH₃PH₂

Methyl phosphine

¹A^'

C_s

517

SiH₃NH₂

Silane, amino

518

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

519

BH₃PH₃

borane phosphine

520

BH₃NH₃

borane ammonia

¹A₁

C_3v

521

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

522

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

523

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

524

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

525

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

526

N₂H₇⁺

ammonia ammonium dimer

527

LiO

lithium oxide

²Σ

C_∞v

528

LiO^-

lithium oxide anion

¹Σ

C_∞v

529

LiO^-

lithium oxide anion

³Σ

C_∞v

530

LiO⁺

lithium oxide cation

³Σ

C_∞v

531

LiO⁺

lithium oxide cation

¹Σ

C_∞v

532

LiS

Lithium monosulfide

²Π

C_∞v

533

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

534

NaO

sodium monoxide

²Σ

C_∞v

535

NaO^-

sodium oxide anion

¹Σ

C_∞v

536

NaO⁺

sodium oxide cation

³Σ

C_∞v

537

Potassium monoxide

²Σ

C_∞v

538

KO⁺

Potassium monoxide cation

³Σ

C_∞v

539

NaS

Sodium sulfide

²Π

C_∞v

540

CuO

Copper Monoxide

²Π

C_∞v

541

LiSe

Lithium monoselenide

542

BeO

beryllium oxide

¹Σ

C_∞v

543

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

544

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

545

BeS

beryllium sulfide

¹Σ

C_∞v

546

MgO

magnesium oxide

¹Σ⁺

C_∞v

547

MgO^-

magnesium oxide anion

²Σ

C_∞v

548

MgO⁺

magnesium oxide cation

²Π

C_∞v

549

CaO

Calcium monoxide

¹Σ

C_∞v

550

MgS

magnesium sulfide

¹Σ

C_∞v

551

MgS^-

magnesium sulfide anion

²Σ

C_∞v

552

MgS⁺

magnesium sulfide cation

²Π

C_∞v

553

CaS

Calcium sulfide

¹Σ

C_∞v

554

ZnO

zinc monoxide

¹Σ

C_∞v

555

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

556

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

557

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

558

boron monoxide

²Σ

C_∞v

559

BO^-

boron monoxide anion

¹Σ

C_∞v

560

AlO

Aluminum monoxide

²Σ

C_∞v

561

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

562

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

563

boron sulfide

²Σ

C_∞v

564

BS^-

boron monosulfide anion

¹Σ

C_∞v

565

BS⁺

boron monosulfide cation

¹Σ

C_∞v

566

AlS

Aluminum sulfide

²Σ

C_∞v

567

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

568

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

569

ScO

Scandium monoxide

²Σ

C_∞v

570

GaO

Gallium monoxide

²Σ

C_∞v

571

GaS

Gallium monosulfide

572

BO⁺

boron monoxide cation

¹Σ

C_∞v

573

Carbon monoxide

¹Σ

C_∞v

574

Carbon monoxide

³Π

C_∞v

575

CO^-

carbon monoxide anion

²Π

C_∞v

576

CO⁺

carbon monoxide cation

²Σ

C_∞v

577

carbon monosulfide

¹Σ

C_∞v

578

CS^-

carbon monosulfide anion

²Π

C_∞v

579

CS⁺

carbon monosulfide cation

²Σ

C_∞v

580

SiO

Silicon monoxide

¹Σ

C_∞v

581

SiO^-

silicon monoxide anion

²Π

C_∞v

582

SiO⁺

silicon monoxide cation

²Σ

C_∞v

583

SiS

silicon monosulfide

¹Σ

C_∞v

584

SiS^-

silicon monosulfide anion

²Π

C_∞v

585

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

586

TiO

Titanium monoxide

³Δ

C_∞v

587

CSe

Carbon monoselenide

¹Σ

C_∞v

588

CSe^-

Carbon monoselenide anion

²Π

C_∞v

589

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

590

GeO

Germanium monoxide

¹Σ

C_∞v

591

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

592

GeS

Germanium monosulfide

¹Σ

C_∞v

593

SiSe

Silicon Monoselenide

594

SiSe⁺

Silicon Monoselenide cation

595

GeSe

Germanium monoselenide

596

Nitric oxide

²Π

C_∞v

597

NO^-

nitric oxide anion

³Σ

C_∞v

598

NO^-

nitric oxide anion

¹Δ

C_∞v

599

NO⁺

nitric oxide cation

¹Σ

C_∞v

600

Mononitrogen monosulfide

²Π

C_∞v

601

NS^-

nitrogen sulfide anion

³Σ

C_∞v

602

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

603

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

604

Phosphorus monoxide

²Π

C_∞v

605

PO^-

phosphorus monoxide anion

³Σ

C_∞v

606

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

607

phosphorus sulfide

²Σ

C_∞v

608

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

609

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

610

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

611

Vanadium monoxide

⁴Σ^-

612

AsO

Arsenic monoxide

²Π

C_∞v

613

NSe

Nitrogen monoselenide

²Π

C_∞v

614

AsS

Arsenic monosulfide

²Π

C_∞v

615

PSe

Phosphorus monoselenide

²Π

C_∞v

616

AsSe

Arsenic monoselenide

²Π

C_∞v

617

O₂

Oxygen diatomic

³Σ_g

D_∞h

618

O₂

Oxygen diatomic

¹Δ_g

D_∞h

619

O₂^-

oxygen diatomic anion

²Π

D_∞h

620

O₂^--

dioxygen dianion

621

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

622

Sulfur monoxide

³Σ

C_∞v

623

Sulfur monoxide

¹Σ

C_∞v

624

SO^-

sulfur monoxide anion

²Π

C_∞v

625

SO⁺

sulfur monoxide cation

²Π

C_∞v

626

S₂

Sulfur diatomic

³Σ_g

D_∞h

627

S₂

Sulfur diatomic

¹Σ

D_∞h

628

S₂^-

sulfur diatomic anion

²Π

D_∞h

629

S₂⁺

sulfur diatomic cation

²Π

D_∞h

630

SeO

Selenium monoxide

³Σ

C_∞v

631

SeO

Selenium monoxide

¹?

C_∞v

632

SeO^-

selenium monoxide anion

²Π

C_∞v

633

SeO⁺

selenium monoxide cation

²Π

C_∞v

634

SeS

Selenium monosulfide

³Σ

C_∞v

635

SeS^-

selenium monosulfide anion

²Π

C_∞v

636

SeS⁺

selenium monosulfide cation

²Π

C_∞v

637

Se₂

Selenium diatomic

³Σ_g

D_∞h

638

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

639

Se₂^-

selenium diatomic anion

²Π

D_∞h

640

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

641

LiOH

lithium hydroxide

¹Σ

C_∞v

642

NaOH

sodium hydroxide

¹Σ

C_∞v

643

KOH

Potassium hydroxide

¹Σ

C_∞v

644

BeOH

beryllium monohydroxide

²A^'

C_s

645

BeOH

beryllium monohydroxide

²Σ

C_∞v

646

MgOH

magnesium hydroxide

²A^'

C_s

647

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

648

HBO

Boron hydride oxide

¹Σ

C_∞v

649

HBS

hydrogen boron sulfide

¹Σ

C_∞v

650

COH

Hydroxymethylidyne

651

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

652

HCO

Formyl radical

²A^'

C_s

653

HCO^-

formyl anion

¹A^'

C_s

654

HCO⁺

Formyl cation

¹Σ

C_∞v

655

HCS

Thioformyl radical

²A^'

C_s

656

HCS^-

Thioformyl anion

¹A^'

C_s

657

HCS^-

Thioformyl anion

³A^"

C_s

658

HCS⁺

Thioformyl cation

¹Σ

C_∞v

659

HNO

Nitrosyl hydride

¹A^'

C_s

660

HNO^-

Nitrosyl hydride anion

²A^"

C_s

661

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

662

NOH

Hydroxyimidogen

³A^"

C_s

663

NOH⁺

O-protonated nitric oxide

²A^'

C_s

664

HNS

Sulfur imide

¹A^'

C_s

665

HO₂

Hydroperoxy radical

²A^"

C_s

666

HO₂^-

Hydroperoxy anion

¹A^'

C_s

667

HO₂⁺

Hydroperoxy cation

³A^"

C_s

668

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

669

HSO⁺

Sulfur Monoxide, S-protonated

670

SOH

Sulfur Hydroxide

671

SOH⁺

Sulfur Monoxide, protonated

672

HS₂

Thiosulfeno radical

²A^"

C_s

673

H₂CO

Formaldehyde

¹A₁

C_2v

674

H₂CO^-

formaldehyde anion

²A^'

C_s

675

H₂CO^-

formaldehyde anion

676

H₂CO⁺

formaldehyde cation

²B₂

C_2v

677

HOCH

hydroxycarbene

¹A^'

CS trans

678

HOCH

hydroxycarbene

¹A^'

CS cis

679

H₂CS

Thioformaldehyde

¹A₁

C_2v

680

H₂CS^-

thioformaldehyde anion

681

H₂CS^-

thioformaldehyde anion

682

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

683

H₂CSe

Selenoformaldehyde

684

H₂NO

nitroxide

²B₁

C_2v

685

H₂NO

nitroxide

²A^'

C_s

686

H₂O₂

Hydrogen peroxide

¹A

C₂

687

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

688

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

689

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

690

H₂OO

water oxide

691

HOSH

hydrogen thioperoxide

692

H₂S₂

Disulfane

¹A

C₂

693

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

694

H₂Se₂

hydrogen diselenide

695

CH₂OH

Hydroxymethyl radical

²A

C₁

696

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

697

CH₃O

Methoxy radical

²A^'

C₁

698

CH₃O^-

methoxy anion

¹A₁

C_3v

699

CH₃O⁺

Methoxy cation

³A₁

C_3v

700

CH₃S

thiomethoxy

²A^'

C_3v

701

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

702

NH₂OH

hydroxylamine

¹A^'

C_s

703

NH₂OH⁺

Hydroxylamine cation

704

NH₃O

Ammonia Oxide

¹A₁

C_3v

705

H₂POH

Phosphinous acid

¹A₁^'

CS trans

706

H₂POH

Phosphinous acid

¹A₁^'

CS cis

707

H₃PO

Phosphine oxide

¹A₁

C_3v

708

NH₂SH

Thiohydroxylamine

709

NH₂SH

Thiohydroxylamine

710

NH₃S

sulfidoazane

711

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

712

CH₃OH

Methyl alcohol

¹A^'

C_s

713

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

714

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

715

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

716

CH₃OH⁺

Methyl alcohol cation

²A

C₁

717

CH₃SH

Methanethiol

¹A^'

C_s

718

CH₃SH⁺

Methanethiol cation

²A^"

C_s

719

SiH₃OH

silanol

720

CH₃SeH

Methane selenol

¹A^'

C_s

721

NH₂OH₂⁺

protonated hydroxylamine

722

NH₃OH⁺

N-protonated hydroxylamine

723

H₂OH₂O

water dimer

¹A^'

C_s

724

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

725

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

726

H₂ONH₃

Water Ammonia Dimer

¹A^'

C₁

727

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

728

LiF

lithium fluoride

¹Σ

C_∞v

729

LiCl

lithium chloride

¹Σ

C_∞v

730

LiCl^-

lithium chloride anion

²Σ

C_∞v

731

LiCl⁺

lithium chloride cation

²Π

C_∞v

732

NaF

sodium fluoride

¹Σ

C_∞v

733

NaF^-

sodium fluoride anion

²Σ

C_∞v

734

NaF⁺

sodium fluoride cation

²Σ

C_∞v

735

Potassium Fluoride

¹Σ

C_∞v

736

NaCl

Sodium Chloride

¹Σ

C_∞v

737

NaCl^-

sodium chloride anion

²Σ

C_∞v

738

NaCl⁺

sodium chloride cation

²Π

C_∞v

739

KCl

Potassium Chloride

¹Σ

C_∞v

740

CuF

Copper monofluoride

¹Σ

C_∞v

741

LiBr

Lithium Bromide

¹Σ

C_∞v

742

LiBr^-

lithium bromide anion

²Σ

C_∞v

743

LiBr⁺

lithium bromide cation

²Π

C_∞v

744

CuCl

Copper monochloride

¹Σ

C_∞v

745

NaBr

Sodium Bromide

¹Σ

C_∞v

746

NaBr^-

sodium bromide anion

²Σ

C_∞v

747

NaBr⁺

sodium bromide cation

²Π

C_∞v

748

KBr

Potassium Bromide

¹Σ

C_∞v

749

LiF^-

lithium fluoride anion

²Σ

C_∞v

750

LiF⁺

lithium fluoride cation

²Π

C_∞v

751

BeF

Beryllium monofluoride

²Σ

C_∞v

752

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

753

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

754

BeCl

beryllium monochloride

²Σ

C_∞v

755

MgF

Magnesium monofluoride

²Σ

C_∞v

756

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

757

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

758

CaF

Calcium monofluoride

²Σ

C_∞v

759

MgCl

magnesium monochloride

²Σ

C_∞v

760

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

761

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

762

CaCl

calcium monochloride

²Σ

C_∞v

763

TiCl

Titanium Monochloride

⁴Σ

C_∞v

764

ZnF

Zinc monofluoride

²Σ

C_∞v

765

ZnF^-

Zinc monofluoride anion

¹Σ

C_∞v

766

ZnCl

Zinc monochloride

²Σ

C_∞v

767

CaBr

Calcium monobromide

768

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

769

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

770

Boron monofluoride

¹Σ

C_∞v

771

BF^-

Boron monofluoride anion

²Π

C_∞v

772

BF⁺

Boron monofluoride cation

²Σ

C_∞v

773

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

774

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

775

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

776

BCl

boron monochloride

¹Σ

C_∞v

777

BCl^-

boron monochloride anion

²Π

C_∞v

778

BCl⁺

boron monochloride cation

²Σ

C_∞v

779

AlCl

Aluminum monochloride

¹Σ

C_∞v

780

AlCl^-

aluminum monochloride anion

²Π

C_∞v

781

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

782

ScF

Scandium monofluoride

¹Σ

C_∞v

783

GaF

Gallium monofluoride

¹Σ

C_∞v

784

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

785

AlBr

Aluminum monobromide

786

GaCl

Gallium monochloride

¹Σ_G

C_∞v

787

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

788

GaBr

Gallium monobromide

789

Fluoromethylidyne

²Π

C_∞v

790

CF^-

carbon monofluoride anion

³Σ

C_∞v

791

CF^-

carbon monofluoride anion

¹Σ

C_∞v

792

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

793

CCl

carbon monochloride

²Π

C_∞v

794

CCl^-

carbon monochloride anion

³Σ

C_∞v

795

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

796

SiF

silicon monofluoride

²Π

C_∞v

797

SiF^-

silicon monofluoride anion

³Σ

C_∞v

798

SiF^-

silicon monofluoride anion

¹Σ

C_∞v

799

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

800

SiCl

Clorosilylidyne

²Π

C_∞v

801

SiCl^-

silicon monochloride anion

³Σ

C_∞v

802

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

803

CBr

Carbon monobromide

²Π

C_∞v

804

GeF

Germanium monofluoride

²Π

C_∞v

805

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

806

GeCl

Germanium monochloride

²Π

C_∞v

807

GeCl⁺

Germanium monochloride cation

808

SiBr

Silicon monobromide

²Π

C_∞v

809

SiBr⁺

Silicon monobromide cation

810

nitrogen fluoride

³Σ

C_∞v

811

nitrogen fluoride

¹Σ

C_∞v

812

NF^-

nitrogen monofluorine anion

²Π

C_∞v

813

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

814

NCl

nitrogen monochloride

³Σ

C_∞v

815

NCl

nitrogen monochloride

¹Σ

C_∞v

816

NCl^-

nitrogen monochloride anion

²Π

C_∞v

817

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

818

phosphorus monofluoride

³Σ

C_∞v

819

phosphorus monofluoride

¹Δ

C_∞v

820

PF^-

phosphorus monofluoride anion

²Π

C_∞v

821

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

822

PCl

phosphorus chloride

³Σ

C_∞v

823

PCl

phosphorus chloride

¹Σ

C_∞v

824

PCl^-

phosphorus monochloride anion

²Π

C_∞v

825

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

826

AsF

Arsenic monofluoride

³Σ

C_∞v

827

AsF

Arsenic monofluoride

¹Δ

C_∞v

828

AsCl

Arsenic monochloride

³Σ

C_∞v

829

PBr

Phosphorus monobromide

830

Oxygen monofluoride

²Π

C_∞v

831

FO^-

flourine oxide anion

¹Σ

C_∞v

832

FO⁺

fluorine monoxide cation

³Σ

C_∞v

833

ClO

Monochlorine monoxide

²Π

C_∞v

834

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

835

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

836

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

837

Monosulfur monofluoride

²Π

C_∞v

838

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

839

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

840

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

841

SCl

sulfur monochloride

²Π

C_∞v

842

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

843

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

844

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

845

BrO

Bromine monoxide

²Π

C_∞v

846

BrO⁺

Bromine monoxide cation

847

SeF

Selenium monofluoride

²Π

C_∞v

848

SBr

Sulfur monobromide radical

849

SBr⁺

Sulfur monobromide cation

850

SeCl

Selenium monochloride

²Π

C_∞v

851

SeBr

Selenium monobromide

852

BrCl

Bromine monochloride

¹Σ

C_∞v

853

F₂

Fluorine diatomic

¹Σ_g

D_∞h

854

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

855

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

856

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

857

ClF^-

clorine monofluoride anion

²Σ

C_∞v

858

ClF⁺

clorine monofluoride cation

²Π

C_∞v

859

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

860

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

861

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

862

BrF

Bromine monofluoride

¹Σ

C_∞v

863

BrF^-

bromine fluoride anion

²Σ

C_∞v

864

BrF⁺

bromine fluoride cation

²Π

C_∞v

865

BrCl^-

bromine chloride anion

²Σ

C_∞v

866

BrCl⁺

bromine chloride cation

²Π

C_∞v

867

Br₂

Bromine diatomic

¹Σ_g

D_∞h

868

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

869

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

870

HCF

Fluoromethylene

¹A^'

C_s

871

HCF

Fluoromethylene

³A^"

C_s

872

HCCl

Chloromethylene

¹A^'

C_s

873

HCCl

Chloromethylene

³A^"

C_s

874

HSiF

fluorosilylene

875

HSiCl

Chlorosilylene

876

HSiBr

monobromosilylene

877

CHBr

bromomethylene

¹A^'

C_s

878

CHBr

bromomethylene

³A^"

C_s

879

HOF

Hypofluorous acid

¹A^'

C_s

880

DOCl

Hypochlorous acid-d

¹A^'

C_s

881

HOCl

hypochlorous acid

¹A^'

C_s

882

HOCl⁺

hypochlorous acid cation

883

HOBr

Hypobromous acid

¹A^'

C_s

884

F₂H⁺

Fluorine, protonated

¹A^'

C_s

885

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

886

ClFH⁺

Chlorine fluoride, F-protonated

887

FClH⁺

Chlorine fluoride, Cl-protonated

888

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

889

CH₂Br

bromomethyl radical

²A^'

C_s

890

CH₂Br

bromomethyl radical

891

CH₂F

fluoromethyl radical

²A

C_s

892

CH₂F⁺

fluoromethyl cation

893

CH₂Cl⁺

chloromethyl cation

894

CH₂Cl

chloromethyl radical

²A^'

C_s

895

CH₂Cl

chloromethyl radical

²B₁

C_2v

896

NH₂F

monofluoroamine

¹A^'

C_s

897

NH₂Cl

chloramine

¹A^'

C_s

898

H₂F₂

Hydrogen fluoride dimer

¹A_g

C_s

899

CH₃F⁺

methyl fluoride cation

900

CH₃F

Methyl fluoride

¹A₁

C_3v

901

CD₃Cl

methyl chloride d3

¹A₁

C_3v

902

CH₃Cl

Methyl chloride

¹A₁

C_3v

903

CH₃Cl⁺

Methyl chloride cation

904

SiH₃F

monofluorosilane

¹A₁

C_3v

905

SiH₃Cl

chlorosilane

¹A₁

C₁

906

CH₃Br

methyl bromide

¹A₁

C_3v

907

GeH₃F

monofluorogermane

908

GeH₃Cl

monochlorogermane

909

SiH₃Br

bromosilane

¹A₁

C_3v

910

NH₃Cl⁺

protonated monochloroammonia

911

CH₃ClH⁺

methyl chloride, protonated

912

NH₄Cl

Ammonium chloride

913

LiNe⁺

Lithium Neon cation

914

Ne₂

Neon diatomic

¹Σ_g

D_∞h

915

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

916

Ar₂

Argon diatomic

¹S_g

D_∞h

917

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

918

Li₃

Lithium trimer

²B₂

C_2v

919

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

920

C₃

carbon trimer

¹Σ_g

D_∞h

921

C₃

carbon trimer

¹A₁

C_2v

922

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

923

SiC₂

Silicon dicarbide

924

C₃H₃

cyclopropenyl radical

²A^'

C_s

925

C₃H₃

Propargyl radical

²B₁

C_s

926

C₃H₃^-

Propargyl anion

¹A^'

C_s

927

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

928

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

929

C₃H₄

cyclopropene

¹A₁

C_2v

930

CH₂CCH₂

allene

¹A₁

D_2d

931

CH₃CCH

propyne

¹A^'

C_3v

932

C₃H₅

Allyl radical

²A₂

C_2v

933

C₃H₅⁺

Allyl cation

¹A₁

C_2v

934

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

935

C₃H₆

Cyclopropane

¹A₁^'

D_3h

936

CH₂CHCH₃

Propene

¹A^'

C_s

937

C₃H₇

n-Propyl radical

²A^"

C₁

938

C₃H₇⁺

cyclopropane, protonated

939

CH₃CHCH₃

Isopropyl radical

²A

C₂

940

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

941

C₃H₈

Propane

¹A₁

C_2v

942

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

943

Si₃H₈

trisilane

944

LiCN

lithium cyanide

¹Σ

C*V LiCN

945

LiCN

lithium cyanide

¹A^'

C_s

946

LiCN

lithium cyanide

¹Σ

C*V LiNC

947

NaCN

Sodium Cyanide

¹Σ

C_∞v

948

NaCN

Sodium Cyanide

¹A

C_s

949

NaCN

Sodium Cyanide

¹Σ

C_∞v

950

KCN

Potassium cyanide

¹Σ

C_∞v

951

KCN

Potassium cyanide

¹Σ

C_∞v

952

KCN

Potassium cyanide

¹A^'

C_s

953

ZnCN

Zinc monocyanide

²Σ

C_∞v

954

ZnNC

Zinc isocyanide

²Σ

C_∞v

955

AlCN

Aluminum monocyanide

956

AlNC

Aluminum isocyanide

957

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

958

CNN

Diazocarbene

959

NCN

Cyanoimidogen

³Σ_g

D_∞h

960

NCN

Cyanoimidogen

¹Σ_g

D_∞h

961

N₃

azide radical

²Π_g

D_∞h

962

N₃^-

azide anion

¹Σ_G

D_∞h

963

N₃⁺

azide cation

³Σ_g

D_∞h

964

N₃⁺

azide cation

³Σ

C_∞v

965

HCCN

cyanomethylene

³A^"

C_s

966

HCCN

cyanomethylene

³Σ

C_∞v

967

HCCN

cyanomethylene

968

HN₃

hydrogen azide

¹A^'

C_s

969

HN₃⁺

Hydrazoic acid cation

970

HNCNH

diiminomethane

¹A

C₂

971

CH₂N₂

diazirine

¹A₁

C_2v

972

CH₂NN

diazomethane

¹A₁

C_2v

973

NH₂CN

cyanamide

¹A^'

C_s

974

NH₂CN

cyanamide

¹A₁

C_2v

975

HNNNH⁺

1,2-Triazadienium

976

NH₂NN⁺

hydrazoic acid, protonated

977

CH₃CN

Acetonitrile

¹A₁

C_3v

978

CH₃CN^-

acetonitrile anion

²E

C_3v

979

CH₃CN^-

acetonitrile anion

²A^'

C_s

980

CH₃CN⁺

Acetonitrile cation

²E

C_3v

981

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

982

CH₃NC

methyl isocyanide

¹A₁

C_3v

983

CHNCH₂

2H-Azirine

984

CHNHCH

1H-Azirine

985

H₂CCNH

Ethenimine

986

H₂CNCH

methyleneaminomethylene

987

HCCNH₂

Ethynamine

988

HCNCH₂⁺

2H-Azirine cation

989

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

990

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

991

NH₂CNH⁺

cyanamide, cn protonated

992

NH₃CN⁺

cyanamide, amine protonated

993

CH₂CHNH

vinylazine

²A^"

CS cis

994

CH₂CHNH

vinylazine

²A^"

CS trans

995

NHCHNH₂

aminomethanimine

¹A

C₁

996

C₂H₅N

Aziridine

¹A^'

C₁

997

CH₂CHNH₂

aminoethene

¹A

C₁

998

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

999

CH₃CHNH

ethanimine

¹A^'

CS NH up

1000

CH₃CHNH

ethanimine

¹A^'

CS NH down

1001

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

1002

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

1003

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

1004

CH₃CH₂NH₂

Ethylamine

1005

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

1006

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

1007

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

1008

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

1009

Li₂O

dilithium oxide

¹Σ_g

D_∞h

1010

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

1011

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

1012

Li₂S

dilithium sulfide

¹A₁

C_2v

1013

Na₂O

disodium monoxide

¹Σ_g

Linear

1014

Na₂O

disodium monoxide

¹A₁

C_2v

1015

Na₂S

Sodium sulfide

1016

Na₂S

Sodium sulfide

1017

LiO₂

Lithium dioxide

1018

NaO₂

Sodium superoxide

1019

CCO

Dicarbon monoxide

³Σ

C_∞v

1020

CCO

Dicarbon monoxide

¹Π

C_∞v

1021

CNO^-

fulminate

¹Σ

C_∞v

1022

NCO

isocyanato radical

²Π

C_∞v

1023

NCO^-

cyanate

¹Σ

C_∞v

1024

SCN

thiocyanato radical

²Π

C_∞v

1025

SCN^-

thiocyanide anion

¹Σ

C_∞v

1026

BO₂

Boron dioxide

²A^'

D_∞h

1027

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1028

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1029

BO₂⁺

Boron dioxide cation

¹Π_g

D_∞h

1030

N₂O

Nitrous oxide

¹Σ

C_∞v

1031

N₂O^-

Nitrous oxide anion

²A^'

C_s

1032

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1033

NNS

Nitrogen sulfide

¹Σ

C_∞v

1034

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1035

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1036

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1037

CO₂^-

Carbon dioxide anion

²Π_u

D_∞h

1038

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1039

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1040

OCS

Carbonyl sulfide

¹Σ

C_∞v

1041

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1042

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1043

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1044

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1045

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1046

TiO₂

Titanium dioxide

¹A₁

C_2v

1047

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1048

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1049

OCSe

Carbonyl selenide

¹Σ

C_∞v

1050

SCSe

Carbon sulfide selenide

1051

CSe₂

Carbon diselenide

¹A₁

D_∞h

1052

NO₂

Nitrogen dioxide

²A₁

C_2v

1053

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1054

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1055

NSO

sulfinyl amidogen

1056

PO₂

Phosphorus dioxide

²A₁

C_2v

1057

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1058

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1059

SNO

Nitrogen oxide sulfide

1060

AsO₂

Aresenic dioxide

²A₁

C_2v

1061

O₃

Ozone

¹A₁

C_s

1062

O₃^-

Ozone anion

²B₁

C_2v

1063

O₃⁺

Ozone cation

²A₁

C_2v

1064

SO₂

Sulfur dioxide

¹A₁

C_2v

1065

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1066

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1067

SSO

Disulfur monoxide

¹A^'

C_s

1068

S₃

Sulfur trimer

¹A₁

C_2v

1069

S₃

Sulfur trimer

1070

S₃^-

Sulfur trimer anion

²B₁

C_2v

1071

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1072

SeO₂

Selenium dioxide

¹A₁

C_2v

1073

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1074

HCCO

ketenyl radical

²Π

C_∞v

1075

HCCO

ketenyl radical

²A^"

C_s

1076

HCNO

fulminic acid

¹Σ

C_∞v

1077

HCNO

fulminic acid

¹A^'

C_s

1078

HNCO

Isocyanic acid

¹A^'

C_s

1079

HOCN

cyanic acid

¹A^'

C_s

1080

HNCS

Isothiocyanic acid

1081

HSCN

thiocyanic acid

¹A^'

C_s

1082

HCO₂^-

formate anion

¹A₁

C_2v

1083

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1084

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1085

HCOO

formate neutral radical

²A^'

C_s

1086

HOCO

Hydrocarboxyl radical

¹A^'

cis

1087

HOCO

Hydrocarboxyl radical

¹A^'

trans

1088

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1089

HNO₂

Nitrous acid

¹A^'

C_s

1090

HNO₂⁺

nitrous acid cation

²A^'

C_s

1091

O₃H⁺

protonated ozone

¹A^'

C_s

1092

O₃H⁺

protonated ozone

1093

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1094

C₂H₂O

Oxirene

¹A₁

C_2v

1095

CH₂CO

Ketene

¹A₁

C_2v

1096

CH₂CO⁺

Ketene cation

²B₁

C_2v

1097

HCCOH

ethynol

¹A^'

C_s

1098

CH₂CS

Thioketene

1099

Be(OH)₂

Beryllium hydroxide

1100

Be(OH)₂

Beryllium hydroxide

1101

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1102

NH₂NO

Nitrosamide

¹A

C₁

1103

CH₂O₂

Dioxirane

¹A₁

C_2v

1104

H₂COO

Dioxymethyl radical

²A^'

C_s

1105

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1106

HCOOH

Formic acid

¹A^'

C_s

1107

HCOOH

Formic acid

1108

H₂O₃

Hydrogen trioxide

¹A

C₂

1109

HSSSH

trisulfane

¹A

C₂

1110

HSSSH

trisulfane

¹A^'

C_s

1111

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1112

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1113

BH₃CO

Borane carbonyl

¹A₁

C_3v

1114

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1115

CH₂CHO

Vinyloxy radical

²A^"

C_s

1116

CH₂COH⁺

ketene, protonated

1117

CH₃CO

Acetyl radical

²A^'

C_s

1118

CH₃CO^-

Acetyl anion

¹A^'

C_s

1119

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1120

CH₂NOH

formaldoxime

¹A^'

C_s

1121

CH₃NO

nitrosomethane

¹A^'

C_s

1122

CHONH₂

formamide

¹A^'

Planar

1123

CHONH₂

formamide

¹A

Non-Planar

1124

CNOH₃

1,2-oxaziridine

¹A

C₁

1125

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1126

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1127

CHSNH₂

thioformamide

1128

NHCHSH

Methanimidothioic acid

1129

CH₂OOH

CH2OOH radical

²A

C₁

1130

CH₃OO

methylperoxy radical

²A^"

C_s

1131

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1132

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1133

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1134

C₂H₄O⁺

ethylene oxide cation

1135

CH₂CHOH

ethenol

¹A^'

C_s

1136

CH₃CHO

Acetaldehyde

¹A^'

C_s

1137

CH₃CHO⁺

acetaldehyde cation

1138

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1139

C₂H₄S

Thiirane

¹A₁

C_2v

1140

CH₂CHSH

Ethenethiol

1141

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1142

NH₂CHOH⁺

Formamide, O-protonated

1143

CH₃OOH

Methyl peroxide

¹A

C₁

1144

CH₃SSH

Hydrogen methyl disulfide

1145

HSCH₂SH

Methanedithiol

1146

H₂OH₂CO

water formaldehyde dimer

¹A

C₁

1147

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1148

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1149

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1150

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1151

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1152

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1153

CH₃OCH₂

methoxymethyl radical

²A

C₁

1154

NH₂CH₂OH

aminomethanol

1155

CH₃CH₂OH

Ethanol

¹A^'

C_s

1156

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1157

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1158

CH₃CH₂SH

ethanethiol

¹A

C₁

1159

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1160

CH₃SCH₃⁺

dimethyl sulfide cation

1161

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1162

CH₃OHH₂O

methanol water dimer

¹A^'

C₁

1163

H₂OCH₃OH

water methanol dimer

¹A

C₁

1164

CuF₂

Copper difluoride

²Π_g

D_∞h

1165

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1166

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1167

FCN

Cyanogen fluoride

¹Σ

C_∞v

1168

ClCN

chlorocyanogen

¹Σ

C_∞v

1169

BrCN

Cyanogen bromide

¹Σ

C_∞v

1170

FBO

Boron monofluoride monoxide

1171

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1172

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1173

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1174

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1175

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1176

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1177

BeBr₂

Beryllium bromide

1178

CaBr₂

Calcium dibromide

1179

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1180

FCO

Carbonyl fluoride

²A^'

C_s

1181

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1182

ClCO

carbonyl monochloride

²A^'

C_s

1183

BF₂

Boron difluoride radical

²A₁

C_2v

1184

FNO

Nitrosyl fluoride

¹A^'

C_s

1185

ClNO

Nitrosyl chloride

¹A^'

C_s

1186

FNS

Thionitrosyl fluoride

¹A^'

C_s

1187

FSN

Thiazyl fluoride

¹A^'

C_s

1188

OPCl

Phosphorus oxychloride

1189

BrNO

Nitrosyl bromide

¹A^'

C_s

1190

CF₂

Difluoromethylene

¹A₁

D_∞h

1191

CF₂

Difluoromethylene

³B₁

C_2v

1192

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1193

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1194

CFCl

chlorofluoromethylene

¹A^'

C_s

1195

SiF₂

Silicon difluoride

¹A₁

C_2v

1196

SiF₂

Silicon difluoride

³B₁

C_2v

1197

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1198

CCl₂

dichloromethylene

¹A₁

C_2v

1199

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1200

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1201

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1202

GeCl₂

Germanium dichloride

¹A₁

C_2v

1203

CBr₂

dibromomethylene

¹A₁

C_2v

1204

CBr₂

dibromomethylene

³B₁

C_2v

1205

FOO

Dioxygen monofluoride radical

²A^"

C_s

1206

FOO⁺

Fluorine dioxide cation

1207

ClOO

chloroperoxy radical

²A^"

C_s

1208

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1209

OClO

Chlorine dioxide

²B₁

D_∞h

1210

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1211

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1212

ClSO

Sulfur chloride oxide

²A^"

C_s

1213

ClS₂

Sulfur chloride

²A^"

C_s

1214

BrOO

Bromine dioxide

1215

OBrO

Bromine dioxide radical

²B₁

C_2v

1216

NF₂

Difluoroamino radical

²B₁

C_2v

1217

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1218

PF₂

Phosphorus difluoride

1219

PF₂⁺

Phosphorus difluoride cation

1220

FClO

chlorosyl fluoride

¹A^'

C_s

1221

F₂O

Difluorine monoxide

¹A₁

C_2v

1222

ClOF

Chlorine hypofluorite

¹A^'

C_s

1223

SF₂

sulfur difluoride

¹A₁

C_2v

1224

SF₂^-

sulfur difluoride anion

²A^'

C_s

1225

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1226

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1227

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1228

SCl₂

Sulfur dichloride

¹A₁

C_2v

1229

SeF₂

Selenium difluoride

1230

BrOCl

Bromine hypochlorite

¹A^'

C_s

1231

SeCl₂

Selenium Dichloride

1232

SBr₂

Sulfur dibromide

1233

SeBr₂

Selenium dibromide

1234

BrOBr

Bromine oxide

¹A₁

C_2v

1235

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1236

F₃^-

trifluoride anion

¹Σ

C_∞v

1237

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1238

Br₃^-

tribromide anion

1239

SFCl

Sulfur chloride fluoride

1240

HCCF

Fluoroacetylene

¹Σ

C_∞v

1241

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1242

HCCCl

Chloroacetylene

¹Σ

C_∞v

1243

HCCBr

bromoacetylene

¹Σ

C_∞v

1244

HFCO

formyl fluoride

¹A^'

C_s

1245

HFCO⁺

formyl fluoride cation

²A^'

C_s

1246

COHCl

Formyl chloride

¹A^'

C_s

1247

COHBr

Formyl bromide

¹A^'

C_s

1248

BHF₂

Difluoroborane

¹A₁

C_2v

1249

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1250

CHCl₂

dichloromethyl radical

²B₁

C_2v

1251

CHCl₂

dichloromethyl radical

²A^'

C_s

1252

CHF₂

difluoromethyl radical

²A

C_s

1253

CHF₂⁺

difluoromethyl cation

1254

CHFCl

Chlorofluoromethyl radical

1255

CHFCl⁺

Chlorofluoromethyl cation

1256

CHCl₂⁺

dichloromethyl cation

1257

CHBr₂

dibromomethyl radical

1258

HOClO

Chlorous acid

¹A

C₁

1259

HOClO

Chlorous acid

¹A^'

C_s

1260

NHF₂

difluoramine

1261

NHCl₂

dichloroamine

1262

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1263

CH₂FCl

fluorochloromethane

¹A^'

C_s

1264

SiH₂F₂

difluorosilane

1265

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1266

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1267

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1268

CH₂Br₂

dibromomethane

¹A₁

C_2v

1269

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1270

CH₃MgBr

Methyl Magnesium Bromide

1271

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1272

CH₂CHF⁺

fluoroethene cation

²A^"

C_s

1273

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1274

C₂H₃Br

vinyl bromide

¹A^'

C_s

1275

CH₂FOH

fluoromethanol

1276

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1277

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1278

CHClCH₃

1-chloroethyl radical

²A

C₁

1279

C₂H₅F

fluoroethane

¹A^'

C_s

1280

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1281

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1282

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1283

C₄

Carbon tetramer

³Σ_g

D_∞h

1284

C₄

Carbon tetramer

1285

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1286

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1287

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1288

C₄H₂⁺

diacetlyene cation

1289

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1290

C₄H₄

cyclobutadiene

¹A_g

D_2h

1291

C₄H₄

cyclobutadiene

¹A_1g

D_4h

1292

C₄H₄

Tetrahedrane

1293

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1294

C₄H₆

1-Methylcyclopropene

¹A

C₁

1295

C₄H₆

Cyclobutene

¹A₁

C_2v

1296

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1297

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1298

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1299

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1300

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1301

C₄H₈

methylcyclopropane

¹A^'

C_s

1302

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1303

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1304

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1305

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1306

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1307

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1308

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1309

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1310

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1311

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1312

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1313

SiH(CH₃)₃

trimethylsilane

¹A₁

C_3v

1314

Li₃N

trilithium nitride

¹A^'

D_3h

1315

Li₃N

trilithium nitride

¹A₁

C_3v

1316

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1317

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1318

P₄

Phosphorus tetramer

¹A₁

T_d

1319

As₄

Arsenic tetramer

¹A₁

T_d

1320

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1321

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1322

H₂CNCN

cyanamide, methylene

1323

HNCCNH

Ethenediimine

1324

C₃H₃N

acrylonitrile

¹A^'

C_s

1325

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1326

CH₃N₃

methyl azide

¹A^'

C_s

1327

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1328

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1329

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1330

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1331

CH₅N₃

Guanidine

¹A

C₁

1332

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1333

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1334

H₂NCHCHNH₂

diaminoethylene

1335

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1336

CH₆N₃⁺

guanidinium

¹A₁

D₃

1337

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1338

CH₇N₃

triaminomethane

1339

C₄H₈

cyclobutane

¹A₁

D_2d

1340

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1341

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1342

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1343

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1344

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1345

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1346

N(SiH₃)₃

trisilylamine

1347

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1348

(CH₃)₃NH⁺

protonated trimethyl amine

1349

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1350

K₂O₂

dipotassium dioxide

1351

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1352

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1353

ONNO

NO dimer

¹A_g

trans C2H

1354

ONNO

NO dimer

¹A₁

cis C2V

1355

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1356

CO₃

Carbon trioxide

¹A₁

C_2v

1357

CO₃^--

carbonate

¹A₁^'

D_3h

1358

CS₃^--

Carbonotrithioate

1359

NO₃

Nitrogen trioxide

²A₁^'

all bonds equal

1360

NO₃

Nitrogen trioxide

²B₂

one long, two short

1361

NO₃^-

nitrate anion

¹A₁^'

D_3h

1362

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1363

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1364

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1365

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1366

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1367

SO₃^--

Sulfate dianion

1368

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1369

SeO₃

selenium trioxide

¹A₁^'

D_3h

1370

S₄

Sulfur tetramer

1371

S₄

Sulfur tetramer

1372

S₄

Sulfur tetramer

1373

HCO₃^-

bicarbonate anion

¹A^'

C_s

1374

HNO₃

Nitric acid

¹A^'

C_s

1375

HSO₃

Hydroxysulfonyl radical

²A

C₁

1376

NH₂NO₂

nitramide

¹A^'

C_s

1377

C₃H₂O

Propadienal

1378

C₃H₂O

Propadienal

1379

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1380

H₂CO₃

Carbonic acid

¹A₁

C_2v

1381

H₂CO₃

Carbonic acid

1382

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1383

H₂SO₃

Sulfurous acid

¹A^'

C_s

1384

C₂H₃NO

Nitrosoethylene

1385

CH₃NCO

methylisocyante

1386

HOCH₂CN

cyanomethanol

1387

CH₃COO^-

acetate anion

¹A^'

eclipsed

1388

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1389

CH₃ONO

Methyl nitrite

¹A^'

C₁

1390

NH₂COOH

Carbamic acid

¹A^'

C_s

1391

NH₂COOH

Carbamic acid

¹A

C₁

1392

H₃BO₃

Boric acid

¹A^'

C_3h

1393

H₃AlO₃

Aluminum hydroxide

1394

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1395

C₃H₄O

2-Propyn-1-ol

¹A^'

C_s

1396

C₃H₄O

allenol

¹A^'

C_s

1397

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1398

C₃H₄O

Methylketene

¹A^'

C_s

1399

CH₂CHCHO

Acrolein

¹A^'

C_s

1400

CH₂CHCHO

Acrolein

1401

NH₂CONH₂

Urea

¹A

C₂

1402

NH₂CONH₂

Urea

¹A^'

C_s

1403

NH₂CONH₂

Urea

¹A₁

C_2v

1404

NH₂CONH₂⁺

Urea cation

²A₂

C₂

1405

NH₂CSNH₂

Thiourea

¹A

C₂

1406

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1407

CH₃COOH

Acetic acid

¹A^'

C_s

1408

CH₃OCHO

methyl formate

¹A^'

C_s

1409

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1410

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1411

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1412

H₂OHCOOH

Water formic acid dimer 1

¹A

C₁

1413

H₂OHCOOH

Water formic acid dimer 2

¹A

C₁

1414

HCOOHH₂O

Formic acid water dimer

¹A

C₁

1415

HOCH₂OOH

hydroxy methyl peroxide

¹A

C₁

1416

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1417

CH₂C(OH)NH₂

1-amino vinyl alchohol

1418

CH₃C(OH)=NH

Ethaninidic acid

1419

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1420

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1421

CH₃CONH₂

Acetamide

¹A^'

C₁

1422

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1423

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1424

CH₃CSNH₂

Ethanethioamide

1425

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1426

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1427

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1428

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1429

C₃H₅OH

Cyclopropanol

¹A

C₁

1430

C₃H₆O

2-Propen-1-ol

¹A

C₁

1431

C₃H₆O

Acetone enol

¹A^'

C_s

1432

C₃H₆O

Oxetane

¹A₁

C_2v

1433

C₃H₆O

Oxetane

¹A^'

C_s

1434

C₃H₆O

Propylene oxide

¹A

C₁

1435

CH₃CH₂CHO

Propanal

¹A^'

C_s

1436

CH₃COCH₃

Acetone

¹A₁

C_2v

1437

CH₃COCH₃

Acetone

³A^"

C_s

1438

C₃H₆S

Thietane

¹A^'

C_s

1439

C₃H₆S

Thiirane, methyl-

¹A

C₁

1440

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1441

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1442

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1443

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1444

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1445

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1446

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1447

C₃H₇OH

1-Propanol

¹A^'

C_s

1448

C₃H₇OH

1-Propanol

1449

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1450

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1451

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1452

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1453

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1454

H₂OCH₃OCH₃

water dimethylether dimer

¹A

C₁

1455

Li₂F₂

Lithium fluoride dimer

1456

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1457

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1458

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1459

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1460

FNO₂

Nitryl fluoride

¹A₁

C_2v

1461

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1462

ClNO₂

Nitryl chloride

¹A₁

C_2v

1463

ClONO

chlorine nitrite

¹A^'

CS cis

1464

BrONO

Bromine nitrite

¹A^'

CS cis

1465

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1466

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1467

CF₂O

Carbonic difluoride

¹A₁

C_2v

1468

CF₂O⁺

Carbonic difluoride cation

1469

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1470

CCl₂O

Phosgene

¹A₁

C_2v

1471

COBr₂

Carbonic dibromide

¹A₁

C_2v

1472

BF₃

Borane, trifluoro-

¹A^'

D_3h

1473

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1474

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1475

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1476

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1477

BF₃⁺

boron trifluoride cation

1478

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1479

BClF₂

Chlorodifluoroborane

1480

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1481

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1482

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1483

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1484

BCl₃⁺

Boron Trichloride cation

1485

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1486

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1487

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1488

BBr₃

Boron tribromide

¹A₁^'

D_3h

1489

ClO₃^-

chlorate anion

¹A₁

C_3v

1490

CF₃

Trifluoromethyl radical

²A₁

C_3v

1491

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1492

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1493

CF₂Cl

difluorochloromethyl radical

1494

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1495

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1496

CFCl₂

dichlorofluoromethyl radical

1497

CCl₃

Trichloromethyl radical

²A₁

C₃

1498

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1499

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1500

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1501

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1502

CBr₃

tribromomethyl radical

1503

FOOF

Perfluoroperoxide

¹A

C₂

1504

ClO₂F

Chloryl fluoride

¹A^'

C_s

1505

F₂SO

Thionyl Fluoride

¹A^'

C_s

1506

ClOOCl

Dichlorine dioxide

¹A

C₂

1507

FSSF

Difluorodisulfane

¹A

C₂

1508

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1509

SOCl₂

thionyl chloride

¹A^'

C_s

1510

SSCl₂

Thiothionyl chloride

1511

SeOCl₂

selenium oxychloride

¹A^'

C_s

1512

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1513

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1514

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1515

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1516

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1517

NCl₃

nitrogen trichloride

¹A₁

C_3v

1518

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1519

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1520

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1521

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1522

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1523

ClSSCl

Disulfur dichloride

¹A

C₂

1524

SF₃

Sulfur trifluoride

²A^'

C_s

1525

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1526

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1527

BrF₃

Bromine trifluoride

¹A₁

C_2v

1528

HClO₃

Chloric Acid

¹A^'

C_s

1529

HClO₃

Chloric Acid

¹A

C₁

1530

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1531

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1532

SiHF₃

trifluorosilane

1533

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1534

CDCl₃

trichloromethane-d

¹A₁

C_3v

1535

CHCl₃

Chloroform

¹A₁

C_3v

1536

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1537

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1538

CHFClBr

fluorochlorobromomethane

¹A

C₁

1539

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1540

CHBr₂F

dibromofluoromethane

1541

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1542

CHBr₃

bromoform

¹A₁

C_3v

1543

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1544

AsF₃H⁺

Arsenic trifluoride, protonated

1545

C₂H₂F₂

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

¹A_g

C_2h

1546

C₂H₂F₂

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

¹A₁

C_2v

1547

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1548

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1549

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1550

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1551

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1552

CHClCHCl

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

¹A_g

C_2h

1553

CHClCHCl

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

¹A₁

C_2v

1554

CHBrCHBr

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

1555

CHBrCHBr

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

1556

CH₃COF

Acetyl fluoride

¹A^'

NULL

1557

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1558

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1559

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1560

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1561

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1562

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1563

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1564

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1565

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1566

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1567

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1568

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1569

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1570

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1571

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1572

CH₂CHCH₂F

Allyl Fluoride

1573

CH₂CHCH₂F

Allyl Fluoride

1574

CH₃CHCHF

trans-1-Fluoro-1-propene

1575

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1576

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1577

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1578

CH₂FCH₂OH

2-fluoroethanol

1579

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1580

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1581

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1582

CH₂FCH₂CH₃

1-Fluoropropane

1583

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1584

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1585

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1586

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1587

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1588

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1589

B₅H₉

pentaborane9

1590

C₅H₄

pentatetraene

1591

C₅H₅

cyclopentadienyl radical

²E₁^"

D_5h

1592

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1593

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1594

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1595

C₅H₆

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

¹A^'

C_s

1596

C₅H₆

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

¹A^'

C_s

1597

C₅H₆

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

¹A^'

C_s

1598

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1599

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1600

C₅H₆

Propellane

¹A₁

D_3h

1601

C₅H₇

1,3-pentadienyl radical

²B₁

C_2v

1602

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1603

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1604

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1605

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1606

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1607

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1608

C₅H₈

1,4-Pentadiene

¹A

C₂

1609

C₅H₈

1-pentyne

¹A^'

C_s

1610

C₅H₈

2,3-Pentadiene

¹A

C₁

1611

C₅H₈

Bicyclo[1.1.1]pentane

1612

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1613

C₅H₈

Cyclopentene

¹A^'

C_s

1614

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1615

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1616

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1617

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1618

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1619

C₅H₁₀

Cyclopentane

¹A

C₁

1620

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1621

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1622

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1623

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1624

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1625

C₅H₁₂

Pentane

¹A₁

C_2v

1626

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1627

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1628

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1629

C₃H₂N₂

Malononitrile

¹A₁

C_s

1630

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1631

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1632

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1633

C₄H₄N

pyrrolide radical

²A₂

C_2v

1634

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1635

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1636

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1637

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1638

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1639

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1640

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1641

C₄H₅N

2H-pyrrole

¹A^'

C_s

1642

C₄H₅N

3H-pyrrole

¹A^'

C_s

1643

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1644

C₄H₅N

Pyrrole

¹A₁

C_2v

1645

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1646

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1647

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1648

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1649

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1650

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1651

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1652

C₅H₈

Spiropentane

¹A₁

D_2d

1653

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1654

C₄H₉N

Pyrrolidine

¹A^'

C_s

1655

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1656

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

¹A

C₁

1657

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1658

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1659

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1660

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1661

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1662

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1663

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1664

B₂O₃

diboron trioxide

1665

B₂O₃

diboron trioxide

1666

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1667

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1668

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1669

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1670

PO₄^---

phosphate

¹A₁

T_d

1671

SO₄^--

sulfate

¹A₁

T_d

1672

HOONO₂

peroxy nitric acid

¹A

C₁

1673

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1674

CHOCOOH

oxo acetic acid

¹A^'

C_s

1675

CHOOCHO

diformyl ether

1676

H₂SO₄

Sulfuric acid

¹A

C₁

1677

H₂SeO₄

Selenic acid

¹A

C₂

1678

C₃H₃NO

Isoxazole

¹A^'

C_s

1679

C₃H₃NO

Oxazole

¹A^'

C_s

1680

C₃H₃NS

Thiazole

1681

CH₃C(O)OO

acetyl peroxy radical

¹A^'

C_s

1682

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1683

H₃PO₄

Phosphoric Acid

¹A

C₃

1684

C₄H₄O

Furan

¹A₁

C₂

1685

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1686

C₄H₄S

Thiophene

¹A₁

C_2v

1687

C₄H₄Se

selenophene

1688

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1689

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1690

C₃H₄O₂

propanedial

¹A

C₁

1691

C₃H₄O₂

propenalol

¹A^'

C_s

1692

C₂H₄O₃

trioxolane124

¹A

C₂

1693

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1694

CH₂CHCONH₂

Acrylamide

¹A

C_s

1695

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1696

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1697

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1698

H₂NCH₂COOH

Glycine

¹A^'

C_s

1699

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1700

C₄H₆O

cis-2-butenal

¹A

C_s

1701

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1702

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1703

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1704

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1705

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1706

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1707

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1708

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1709

CH₂CHSCHCH₂

Divinyl sulfide

1710

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1711

C₃H₆O₂

1,3-Dioxolane

¹A

C₂

1712

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1713

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1714

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1715

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1716

C₃H₇NO

dimethylformamide

¹A^'

C_s

1717

C₃H₇NO

dimethylformamide

¹A

C₁

1718

C₃H₇NO

dimethylformamide

¹A^'

CS methyls geared

1719

C₃H₇NO

Propanamide

¹A^'

C₁

1720

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1721

C₄H₈O

Cyclobutanol

¹A^'

C₁

1722

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1723

CH₃COCH₂CH₃

2-Butanone

¹A^'

C_s

1724

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1725

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1726

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1727

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1728

C₃H₈O₂

1,3-Propanediol

¹A

C₁

1729

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1730

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

1731

C₃H₈O₂

Methane, dimethoxy-

¹A₁

C_2v

1732

C₃H₈O₂

Propylene glycol

¹A

C₁

1733

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1734

C₄H₁₀O

1-Butanol

¹A^'

C_s

1735

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1736

C₄H₁₀O

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

¹A

C₁

1737

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A^'

C_s

1738

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1739

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1740

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1741

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1742

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1743

C₄H₉SH

1-Butanethiol

1744

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1745

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1746

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1747

FNO₃

Fluorine nitrate

¹A^'

C_s

1748

ClONO₂

Chlorine nitrate

¹A^'

C_s

1749

BrONO₂

Bromine nitrate

¹A^'

C_s

1750

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1751

ClO₄^-

perchlorate anion

¹A₁

T_d

1752

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1753

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1754

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1755

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1756

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1757

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1758

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1759

CF₄

Carbon tetrafluoride

¹A₁

T_d

1760

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1761

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1762

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1763

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1764

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1765

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1766

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1767

CCl₄

Carbon tetrachloride

¹A₁

T_d

1768

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1769

CBrCl₂F

bromodichlorofluoromethane

1770

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1771

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1772

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1773

CBr₂ClF

dibromochlorofluoromethane

1774

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1775

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1776

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1777

CBr₄

Carbon tetrabromide

¹A₁

T_d

1778

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1779

GeBr₄

Germanium tetrabromide

1780

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1781

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1782

SeF₄

Selenium tetrafluoride

1783

SCl₄

Sulfur tetrachloride

1784

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1785

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1786

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1787

CHBrCF₂

1-Bromo-2,2-difluoroethylene

¹A^'

C_s

1788

HClO₄

perchloric acid

¹A

C_s

1789

HSO₃F

Fluorosulfonic acid

¹A

C₁

1790

CF₃OH

trifluoromethanol

¹A^'

C_s

1791

CH₂ClCCCl

1,3-dichloropropyne

1792

CHCl₂CCH

3,3-dichloropropyne

1793

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1794

CHCl₂CHO

dichloroacetaldehyde

1795

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1796

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1797

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1798

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1799

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1800

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

¹A^'

C_s

1801

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1802

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1803

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1804

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1805

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1806

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1807

CH₂FCH₂CH₂F

1,3-difluoropropane

1808

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1809

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1810

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1811

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1812

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1813

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1814

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1815

CH₃CClCHCH₃

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

¹A^'

C_s

1816

CH₃CClCHCH₃

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

¹A^'

C_s

1817

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1818

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1819

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1820

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1821

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1822

C₂H₂N₂O

Furazan

1823

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1824

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1825

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1826

C₆H₄

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

¹A_g

C_s

1827

C₆H₄

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

¹A₁

C_2v

1828

C₆H₄

Benzyne

¹A₁

C_2v

1829

C₆H₅

phenyl

²A₁

C_2v

1830

C₆H₆

Prismane

1831

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1832

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1833

C₆H₆

Benzene

¹A_1g

D_6h

1834

C₆H₆

Benzvalene

¹A₁

C_2v

1835

C₆H₆

Dewar Benzene

1836

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1837

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1838

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1839

C₆H₈

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

¹A_g

C_s

1840

C₆H₈

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

¹A^'

C_2h

1841

C₆H₈

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

¹A₁

C_2v

1842

C₆H₈

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

¹A₁

C_2v

1843

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1844

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1845

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1846

C₆H₈

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

¹A_g

D_2h

1847

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1848

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1849

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1850

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1851

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1852

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1853

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1854

C₆H₁₀

1-Hexyne

¹A^'

C_s

1855

C₆H₁₀

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

¹A_g

C_2h

1856

C₆H₁₀

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

¹A^'

C_s

1857

C₆H₁₀

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

¹A^'

C_s

1858

C₆H₁₀

2-Hexyne

¹A^'

C₁

1859

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1860

C₆H₁₀

cyclohexene

¹A

C₂

1861

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1862

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1863

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1864

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1865

C₆H₁₂

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

¹A

C_s

1866

C₆H₁₂

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

¹A_g

C_2h

1867

C₆H₁₂

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

¹A^'

C_s

1868

C₆H₁₂

(E)-2-Hexene

¹A^'

C_s

1869

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1870

C₆H₁₂

(E)-2-Hexene

¹A^'

C_s

1871

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1872

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1873

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1874

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1875

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1876

C₆H₁₂

3-methylenepentane

¹A

C₁

1877

C₆H₁₂

cis-1,2-dimethylcyclobutane

¹A^'

C_s

1878

C₆H₁₂

cis-1,3-dimethylcyclobutane

¹A₁

C_2v

1879

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1880

C₆H₁₂

Cyclohexane

¹A

twist boat

1881

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1882

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1883

C₆H₁₂

hex-1-ene

¹A^'

C_s

1884

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1885

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1886

C₆H₁₄

Hexane

¹A_g

C_2h

1887

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1888

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1889

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1890

N₃P₃

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

1891

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1892

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1893

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1894

CH₃N₅

5-Aminotetrazole

¹A

C₁

1895

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1896

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1897

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1898

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1899

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1900

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1901

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1902

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1903

C₅H₅N

Pyridine

¹A₁

C_2v

1904

B₃N₃H₆

borazine

¹A₁^'

D_3h

1905

C₆H₆

Fulvene

¹A₁

C_2v

1906

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1907

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1908

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1909

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1910

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1911

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1912

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1913

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1914

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1915

C₅H₉N

Pentanenitrile

¹A^'

C_s

1916

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1917

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1918

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1919

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1920

C₅H₁₁N

Piperidine

¹A^'

NH axial

1921

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1922

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1923

C₂O₄^--

oxalate anion

¹A_g

D_2h

1924

C₂O₄^--

oxalate anion

¹A₁

D_2d

1925

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1926

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1927

C₃H₂O₃

vinylene carbonate

1928

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1929

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1930

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1931

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1932

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1933

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1934

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1935

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1936

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1937

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1938

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1939

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1940

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1941

C₄H₅NS

4-Methylthiazole

¹A

C₁

1942

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1943

C₅H₆O

2H-Pyran

1944

C₅H₆O

2-methylfuran

¹A

C₁

1945

C₅H₆O

2-methylfuran

¹A^'

C_s

1946

C₅H₆O

3-Methylfuran

¹A^'

C_s

1947

C₅H₆O

Pentadienal

1948

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1949

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1950

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1951

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1952

C₄H₆O₂

2,3-Butanedione

¹A

C₂

1953

C₄H₆O₂

2,3-Butanedione

¹A_g

C_i

1954

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1955

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1956

C₄H₆OS

2,3-dihydrothiophene-2-ol

¹A

C₁

1957

C₄H₆OS

2,5-dihydrothiophene-3-ol

¹A

C₁

1958

C₄H₆OS

4,5-dihydrothiophene-2-ol

¹A

C₁

1959

C₄H₆OS

4,5-dihydrothiophene-3-ol

¹A

C₁

1960

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1961

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1962

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1963

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1964

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1965

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1966

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1967

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1968

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1969

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1970

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1971

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1972

C₄H₇NO

Methacrylamide

¹A

C₁

1973

C₄H₇NO

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

¹A^'

C₁

1974

HCONH₂CN₂H₄

formamide aminomethanimine dimer

¹A

C₁

1975

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1976

C₃H₇ONO

Propyl nitrite

¹A

C₁

1977

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1978

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1979

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1980

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1981

NH₂COOC₂H₅

Urethane

¹A

C₁

1982

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1983

C₅H₈O

Cyclopentanone

¹A

C₂

1984

C₅H₈O

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

¹A

C₁

1985

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1986

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1987

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1988

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1989

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1990

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1991

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1992

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1993

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1994

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1995

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1996

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1997

C₄H₉NO

Butanamide

¹A

C₁

1998

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1999

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

2000

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

2001

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

2002

C₅H₁₀O

2-Pentanone

¹A^'

C_s

2003

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

2004

C₅H₁₀O

Cyclopentanol

¹A

C₁

2005

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

2006

C₅H₁₀O

Pentanal

¹A^'

C₁

2007

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

2008

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

2009

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

2010

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

2011

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

2012

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

2013

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

2014

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

2015

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

2016

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

2017

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

2018

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

2019

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

2020

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

2021

C₅H₁₂O

1-Pentanol

¹A^'

C_s

2022

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

2023

C₅H₁₂O

2-Pentanol

¹A

C₁

2024

C₅H₁₂O

3-Pentanol

¹A

C₁

2025

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

2026

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

2027

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

2028

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

2029

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

2030

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

2031

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

2032

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

2033

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

2034

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

2035

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

2036

C₅H₁₂S

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

¹A^'

C₁

2037

C₄F₂

difluorobutadiyne

2038

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

2039

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

2040

B₂F₄

Diboron tetrafluoride

¹A₁

D_2d

2041

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

2042

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

2043

C₂ClF₃

Ethene, chlorotrifluoro-

2044

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

2045

CFClCClF

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

¹A_G

C_2h

2046

CFClCFCl

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

¹A₁

C_2v

2047

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

2048

C₂Br₄

tetrabromoethene

2049

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

2050

SiF₅^-

silicon pentafluoride anion

2051

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

2052

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

2053

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

2054

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

2055

SF₅

Sulfur pentafluoride

²A₁

C_4v

2056

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

2057

BrF₅

bromine pentafluoride

¹A₁

C_4v

2058

ClF₅

chlorinepentafluoride

¹A₁

C_4v

2059

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

2060

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

2061

CHFClCHClF

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

¹A_G

C_i

2062

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

2063

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

2064

CHFClCHFCl

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

¹A

C₂

2065

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

2066

CHCl₂CHCl₂

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

2067

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

2068

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

2069

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

2070

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

2071

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

2072

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

2073

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

2074

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

2075

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

2076

C₄H₈Cl₂

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

¹A_g

C_i

2077

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

2078

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

2079

C₄H₈O₂

Butanoic acid

¹A

C₁

2080

C₆H₅CH₂

benzyl radical

²B₁

C_s

2081

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

2082

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

2083

C₆H₅CH₃

toluene

¹A^'

C_s

2084

C₇H₈

Norbornadiene

¹A₁

C_2v

2085

C₇H₁₂

Norbornane

¹A₁

C_2v

2086

C₇H₁₆

2-methylhexane

¹A

C₁

2087

C₇H₁₆

3-methylhexane

¹A

C₁

2088

C₇H₁₆

heptane

¹A₁

C_2v

2089

CH(CN)₃

tricyanomethane

2090

HN=C=C(CN)₂

Dicyanoketenimine

2091

C₆H₇N

2-Methylpyridine

¹A^'

C_s

2092

C₆H₅NH₂

aniline

¹A^'

C_s

2093

N₂O₅

Dinitrogen pentoxide

¹A^'

C_s

2094

N₂O₅

Dinitrogen pentoxide

C₂

2095

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

2096

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

2097

C₅H₄O₂

furfural

¹A^'

OCCO cis

2098

C₅H₄O₂

furfural

¹A^'

OCCO trans

2099

C₆H₅O

phenoxy radical

²B₁

C_2v

2100

C₅H₅NO

2(1H)-Pyridinone

¹A^'

C_s

2101

C₅H₅NO

2(3H)-Pyridinone

¹A

C_s

2102

C₅H₅NO

2(5H)-Pyridinone

¹A^'

C_s

2103

C₅H₅NO

2-Pyridinol

¹A^'

C_s

2104

C₅H₅NO

3(2H)-Pyridinone

¹A^'

C_s

2105

C₅H₅NO

3(4H)-Pyridinone

¹A^'

C₁

2106

C₅H₅NO

3(6H)-Pyridinone

¹A^'

C_s

2107

C₅H₅NO

3-Pyridinol

¹A^'

C_s

2108

C₅H₅NO

4(1H)-Pryidinone

¹A^'

C_s

2109

C₅H₅NO

4(3H)-Pryidinone

¹A^'

C_s

2110

C₅H₅NO

4-Pyridinol

¹A^'

C_s

2111

C₆H₅OH

phenol

¹A^'

C_s

2112

C₆H₆O

2,4-Cyclohexadienone

¹A

C_s

2113

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

2114

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

2115

C₅H₈O₂

Acetylacetone

¹A

C₂

2116

C₇H₁₀

Norbornene

2117

C₆H₁₀O

cyclohexanone

¹A^'

C_s

2118

C₆H₁₂O

Oxepane

2119

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

2120

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

2121

F₂CCCF₂

tetrafluoroallene

2122

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

2123

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

2124

CF₃COCl

trifluoroacetyl chloride

¹A^'

C_s

2125

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

2126

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

2127

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

2128

SeF₆

Selenium hexafluoride

¹A_1G

O_h

2129

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

2130

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

2131

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

¹A

C₁

2132

CF₃CHCl₂

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

¹A^'

C_s

2133

C₆H₅F

Fluorobenzene

¹A₁

C_2v

2134

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2135

C₆H₅Br

bromobenzene

¹A₁

C_2v

2136

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

2137

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

2138

C₈H₆

Pentalene

¹A_g

C_2h

2139

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2140

C₈H₈

cubane

¹A_1G

O_h

2141

C₈H₈

cyclooctatetraene

¹A₁

D_2d

2142

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

2143

CH₃C₆H₄CH₃

meta-xylene

¹A^'

C_s

2144

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

2145

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

2146

C₈H₁₆

cyclooctane

¹A₁

D_4d

2147

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

2148

C₈H₁₈

Octane

¹A_G

C_2h

2149

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2150

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

2151

S₄N₄

Tetrasulfur tetranitride

2152

S₈

Octasulfur

¹A₁

D_4d

2153

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2154

C₄H₄N₂O₂

Uracil

¹A^'

C_s

2155

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2156

C₆H₅OCH₃

Anisole

¹A^'

C_s

2157

C₅H₉NO₂

Proline

¹A

C₁

2158

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

2159

C₆H₁₂O₂

Hexanoic acid

2160

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

2161

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2162

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

2163

CF₂ClCF₂Cl

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

¹A_g

C_2h

2164

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

¹A^'

C_s

2165

CF₂ClCFCl₂

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

¹A

C₁

2166

CF₂ClCFCl₂

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

2167

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2168

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2169

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2170

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2171

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

2172

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

2173

C₆H₄Cl₂

1,4-dichlorobenzene

2174

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2175

C₉H₈

Indene

¹A^'

C_s

2176

C₉H₈

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

¹A₁

D_2d

2177

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2178

C₉H₂₀

Nonane

¹A₁

C_2v

2179

C(CN)₄

tetracyanomethane

¹A₁

T_d

2180

C₅H₄N₄

purine

¹A

C_s

2181

C₈H₇N

Indole

¹A^'

C_s

2182

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2183

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

2184

C₆H₅COOH

benzoic acid

¹A^'

C_s

2185

CH₃COC₆H₅

acetophenone

¹A

C₁

2186

CH₃COC₆H₅

acetophenone

¹A^'

C_s

2187

C₃Cl₃N₃

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

¹A₁^'

D_3h

2188

C₃F₆

hexafluoropropene

2189

C₈H₁₈O

1-Octanol

2190

C₁₀H₈

Azulene

¹A₁

C_2v

2191

C₁₀H₈

naphthalene

¹A_g

D_2h

2192

C₁₀H₁₀

bullvalene

2193

C₁₀H₁₆

adamantane

¹A₁

T_d

2194

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2195

C₆N₄^-

tetracyanoethylene anion

²B_2G

D_2h

2196

C₁₀H₂₂

Decane

¹A_G

C_2h

2197

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2198

C₄F₆

perfluorobutadiene

¹A

C₂

2199

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2200

C₃F₈

perfluoropropane

¹A₁

C_2v

2201

Fe(CO)₅

Iron pentacarbonyl

¹A₁

C_4v

2202

Fe(CO)₅

Iron pentacarbonyl

¹A₁^'

D_3h

2203

Fe(C₅H₅)₂

ferrocene

¹A₁^'

D_5h

2204

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2205

C₁₂H₈

Acenaphthylene

¹A₁

C_2v

2206

C₁₂H₈

biphenylene

¹A_g

D_2h

2207

C₁₂H₁₀

biphenyl

¹A

D₂

2208

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

2209

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

2210

S₂F₁₀

disulphur decafluoride

2211

C₁₃H₁₀

Fluorene

2212

C₁₄H₁₀

Anthracene

¹A_g

D_2h

2213

C₁₄H₁₀

Phenanthrene

¹A₁

C_2v

2214

C₁₄H₁₄

Bibenzyl

¹A

C₂

2215

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2216

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2217

C₁₆H₁₀

Pyrene

¹A_g

D_2h

2218

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2219

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	BH₂^-	boron dihydride anion	bh2-
4	Ti^-	Titanium atom anion	ti-
5	Ti⁺	Titanium atom cation	ti+
6	Sn	Tin atom	sn
7	Sn⁺	Tin cation	sn+
8	SnH₄	Stannane	snh4
9	Sb	Antimony atom	sb
10	SbH	Antimony monohydride	sbh
11	AsH₂⁺	Arsenic dihydride cation	ash2+
12	SbH₃	Stibine	sbh3
13	Cr	Chromium atom	cr
14	Te	Tellurium atom	te
15	Te⁺	Tellurium atom cation	te+
16	TeH	Telluryl radical	teh
17	H₂Te	Hydrogen Telluride	h2te
18	Mn	Manganese atom	mn
19	I	Iodine atom	iodine
20	I^-	Iodine atom anion	iodine-
21	I⁺	Iodine atom cation	iodine+
22	HI	Hydrogen iodide	hi
23	HI⁺	Hydrogen iodide cation	hi+
24	H₂I⁺	Iodonium	h2i+
25	Fe	Iron atom	fe
26	Xe	Xenon atom	xe
27	XeH⁺	Xenon, protonated	xeh+
28	Co	Cobalt atom	cobalt
29	Ni	Nickel atom	ni
30	LiBH₄	Lithium borohydride	libh4
31	Al₂H₆	dialane	al2h6
32	LiC	Lithium Carbide	lic
33	C₂H₅^-	Ethyl anion	c2h5-
34	GaN	Gallium mononitride	gan
35	TiN	Titanium mononitride	tin
36	AsP	Arsenic monophosphide	asp
37	SbN	Antimony nitride	sbn
38	HCNH⁺	N-protonated HCN	hcnh+
39	TeO	Tellurium monoxide	teo
40	Te₂	Tellurium diatomic	te2
41	HNS^-	Sulfur imide anion	hns-
42	LiI	Lithium Iodide	lii
43	NaI	Sodium Iodide	nai
44	KI	Potassium Iodide	ki
45	ZnF⁺	Zinc monofluoride cation	znf+
46	BBr	Boron monobromide	bbr
47	AlI	Aluminum monoiodide	ali
48	NBr	nitrogen monobromide	nbr
49	SbF	Antimony monofluoride	sbf
50	SbCl	Antimony monochloride	sbcl
51	BrO^-	Bromine monoxide anion	bro-
52	IO	Iodine monoxide	io
53	IF	Iodine monofluoride	if
54	ICl	Iodine monochloride	icl
55	IBr	Iodine monobromide	ibr
56	I₂	Iodine diatomic	i2
57	I₂⁺	Iodine diatomic cation	i2+
58	HOBr⁺	Hypobromous acid cation	hobr+
59	HOI	Hypoiodous acid	hoi
60	FHF	Hydrogen difluoride	fhf
61	CD₃F	methylfluoride-d3	cd3f
62	CH₃I	methyl iodide	ch3i
63	SiH₃I	Silyl Iodide	sih3i
64	CH₃CHCH	1-propenyl radical	ch3chch
65	CuCN	Copper cyanide	cucn
66	HCNN	diazomethyl radical	hcnn
67	CH₃CHN	methylmethaniminyl radical	ch3chn
68	NH₂BHNH₂	diaminoborane	nh2bhnh2
69	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
70	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
71	GeS₂	Germanium disulfide	ges2
72	SCTe	Carbon sulfide Telluride	scte
73	TeO₂	Tellurium Dioxide	teo2
74	CS₂H⁺	Carbon disulfide, protonated	cs2h+
75	HNNO	nitrosoazane	hnno
76	H₂CONH₂⁺	protonated formamide	h2conh2+
77	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
78	CH₂(OH)₂	methanediol	ch2o2h2
79	ICN	Cyanogen iodide	icn
80	INO	Nitrosyl iodide	ino
81	GeF₂	Germanium difluoride	gef2
82	I₃^-	triiodide	i3-
83	CH₂FI	fluoroiodomethane	ch2fi
84	CH₂ClI	chloroiodomethane	ch2cli
85	CH₂BrI	bromoiodomethane	ch2bri
86	CH₂I₂	Diiodomethane	ch2i2
87	C₂H₃I	Vinyl iodide	c2h3i
88	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
89	C₂H₅I	Ethyl iodide	c2h5i
90	KrF₂	Krypton difluoride	krf2
91	XeF₂	Xenon difluoride	xef2
92	CH₃CHCHCH₂	methylallyl radical	c4h7
93	B(CH₃)₃	trimethylborane	bme3
94	C₃H₇N	Azetidine	azet
95	Li₂O₂	dilithium dioxide	li2o2
96	TeO₃	Tellurium trioxide	teo3
97	C₂H₂CO	cyclopropenone	c2h2co
98	HCCCHO	2-propynal	hcccho
99	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
100	H₂CS₃	thiocarbonic acid	h2cs3
101	CH₃COCH₃^-	acetone anion	ch3coch3-
102	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
103	Na₂F₂	Sodium Fluoride Dimer	na2f2
104	Cl₂CS	Thiophosgene	cl2cs
105	AlBr₃	Aluminum Bromide	albr3
106	ClO₃	Chlorine trioxide	clo3
107	BrO₃^-	Bromate anion	bro3-
108	SbF₃	Antimony Trifluoride	sbf3
109	SbCl₃	Antimony Trichloride	sbcl3
110	AsBr₃	Arsenic tribromide	asbr3
111	NI₃	Nitrogen triiodide	ni3
112	PI₃	Phosphorus triiodide	pi3
113	IF₃	iodone trifluoride	if3
114	CHF₂I	difluoroiodomethane	chf2i
115	CHFClI	fluorochloroiodomethane	chfcli
116	CHCl₂I	dichloroiodomethane	chcl2i
117	CHI₃	Iodoform	chi3
118	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
119	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
120	CH₂CFCH₃	2-fluoropropene	2fpro
121	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
122	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
123	C₂H₃N₃	1H-1,2,4-Triazole	c288880
124	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
125	HSO₄^-	bisulfate anion	hso4-
126	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
127	C₄H₄O⁺	Furan cation	furan+
128	C₃H₄O₂	Methyl glyoxal	megly
129	HOCHCCHOH	allenediol	aldiol
130	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
131	CH₃CH₂COOH	Propanoic Acid	propanoic
132	C₄H₈O	Furan, tetrahydro-	thf
133	C₄H₁₀O⁺	1-Butanol cation	butanol1+
134	CCl₄⁺	Carbon tetrachloride cation	ccl4+
135	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
136	CF₃I	trifluoroiodomethane	cf3i
137	CCl₃I	trichloroiodomethane	ccl3i
138	CFClBrI	fluorochlorobromoiodomethane	cfclbri
139	CF₂I₂	difluorodiiodomethane	cf2i2
140	CCl₂I₂	dichlorodiiodomethane	ccl2i2
141	CBr₃I	tribromoiododmethane	cbr3i
142	CI₄	tetraiodomethane	ci4
143	SiI₄	silicon tetraiodide	sii4
144	CHClCCHCl	1,3-dichloroallene	chclcchcl
145	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
146	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
147	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
148	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
149	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
150	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
151	C₄H₉F	1-fluorobutane	butaf1
152	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
153	XeF₄	Xenon tetrafluoride	xef4
154	C₆H₅^-	phenyl anion	phenyl-
155	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
156	C₆H₆⁺	Benzene cation	c6h6+
157	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
158	C₆H₁₂	(E)-hex-3-ene	e3hexene
159	C₆H₁₂	(Z)-hex-3-ene	z3hexene
160	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
161	C₅H₅N	E-2,4-pentadienenitrile	bdcn
162	Li₂CO₃	Lithium Carbonate	li2co3
163	Na₂CO₃	Sodium Carbonate	na2co3
164	C₄H₄O₂	2(5H)-Furanone	furanone
165	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
166	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
167	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
168	C₂FCl₃	fluorotrichloroethene	c2fcl3
169	SbCl₅	Antimony pentachloride	sbcl5
170	IF₅	pentafluoroiodine	if5
171	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
172	CF₃COOH	trifluoroacetic acid	cf3cooh
173	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
174	C₇H₈	cycloheptatriene	cht
175	C₇H₈	Quadricyclane	qucy
176	C₇H₁₄	cycloheptane	c7h14
177	C₆H₁₃N	2-Methylpiperidine	pip2m
178	C₆H₁₃N	cyclohexanamine	cham
179	C₆H₁₅N	triethylamine	tea
180	C₆H₅SH	Benzenethiol	phsh
181	C₄H₈O₂S	Sulfolane	sulfolane
182	CH(C₂H₃)₃	trivinyl methane	tvm
183	C₆H₁₂O	hexanal	c6h12o
184	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
185	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
186	C₈H₆	Calicene	calicene
187	CH₃C₆H₄CH₃	paraxylene	pxylene
188	C₆H₅CN	phenyl cyanide	phcn
189	C₄O₄^--	squarate dianion	c4o4--
190	C₆H₁₂O₂	Methyl pivalate	c598981
191	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
192	IF₇	Iodine heptafluoride	if7
193	C₆H₄F₂	metadifluorobenzene	mdfb
194	C₆H₃F₃	Benzene trifluoride 123	bzf3a
195	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
196	C₁₂H₁₀	Heptalene	heptalene
197	C₁₈H₁₂	Tetracene	tetracene
198	C₂₄H₁₂	Coronene	coronene

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

BH₂^-

boron dihydride anion

bh2-

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

AsH₂⁺

Arsenic dihydride cation

ash2+

SbH₃

Stibine

sbh3

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

TeH

Telluryl radical

teh

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

LiBH₄

Lithium borohydride

libh4

Al₂H₆

dialane

al2h6

LiC

Lithium Carbide

lic

C₂H₅^-

Ethyl anion

c2h5-

GaN

Gallium mononitride

gan

TiN

Titanium mononitride

tin

AsP

Arsenic monophosphide

asp

SbN

Antimony nitride

sbn

HCNH⁺

N-protonated HCN

hcnh+

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

HNS^-

Sulfur imide anion

hns-

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

ZnF⁺

Zinc monofluoride cation

znf+

BBr

Boron monobromide

bbr

AlI

Aluminum monoiodide

ali

NBr

nitrogen monobromide

nbr

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

BrO^-

Bromine monoxide anion

bro-

Iodine monoxide

Iodine monofluoride

ICl

Iodine monochloride

icl

IBr

Iodine monobromide

ibr

I₂

Iodine diatomic

I₂⁺

Iodine diatomic cation

i2+

HOBr⁺

Hypobromous acid cation

hobr+

HOI

Hypoiodous acid

hoi

FHF

Hydrogen difluoride

fhf

CD₃F

methylfluoride-d3

cd3f

CH₃I

methyl iodide

ch3i

SiH₃I

Silyl Iodide

sih3i

CH₃CHCH

1-propenyl radical

ch3chch

CuCN

Copper cyanide

cucn

HCNN

diazomethyl radical

hcnn

CH₃CHN

methylmethaniminyl radical

ch3chn

NH₂BHNH₂

diaminoborane

nh2bhnh2

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

GeS₂

Germanium disulfide

ges2

SCTe

Carbon sulfide Telluride

scte

TeO₂

Tellurium Dioxide

teo2

CS₂H⁺

Carbon disulfide, protonated

cs2h+

HNNO

nitrosoazane

hnno

H₂CONH₂⁺

protonated formamide

h2conh2+

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

CH₂(OH)₂

methanediol

ch2o2h2

ICN

Cyanogen iodide

icn

INO

Nitrosyl iodide

ino

GeF₂

Germanium difluoride

gef2

I₃^-

triiodide

i3-

CH₂FI

fluoroiodomethane

ch2fi

CH₂ClI

chloroiodomethane

ch2cli

CH₂BrI

bromoiodomethane

ch2bri

CH₂I₂

Diiodomethane

ch2i2

C₂H₃I

Vinyl iodide

c2h3i

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

C₂H₅I

Ethyl iodide

c2h5i

KrF₂

Krypton difluoride

krf2

XeF₂

Xenon difluoride

xef2

CH₃CHCHCH₂

methylallyl radical

c4h7

B(CH₃)₃

trimethylborane

bme3

C₃H₇N

Azetidine

azet

Li₂O₂

dilithium dioxide

li2o2

TeO₃

Tellurium trioxide

teo3

C₂H₂CO

cyclopropenone

c2h2co

HCCCHO

2-propynal

hcccho

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

100

H₂CS₃

thiocarbonic acid

h2cs3

101

CH₃COCH₃^-

acetone anion

ch3coch3-

102

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

103

Na₂F₂

Sodium Fluoride Dimer

na2f2

104

Cl₂CS

Thiophosgene

cl2cs

105

AlBr₃

Aluminum Bromide

albr3

106

ClO₃

Chlorine trioxide

clo3

107

BrO₃^-

Bromate anion

bro3-

108

SbF₃

Antimony Trifluoride

sbf3

109

SbCl₃

Antimony Trichloride

sbcl3

110

AsBr₃

Arsenic tribromide

asbr3

111

NI₃

Nitrogen triiodide

ni3

112

PI₃

Phosphorus triiodide

pi3

113

IF₃

iodone trifluoride

if3

114

CHF₂I

difluoroiodomethane

chf2i

115

CHFClI

fluorochloroiodomethane

chfcli

116

CHCl₂I

dichloroiodomethane

chcl2i

117

CHI₃

Iodoform

chi3

118

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

119

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

120

CH₂CFCH₃

2-fluoropropene

2fpro

121

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

122

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

123

C₂H₃N₃

1H-1,2,4-Triazole

c288880

124

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

125

HSO₄^-

bisulfate anion

hso4-

126

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

127

C₄H₄O⁺

Furan cation

furan+

128

C₃H₄O₂

Methyl glyoxal

megly

129

HOCHCCHOH

allenediol

aldiol

130

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

131

CH₃CH₂COOH

Propanoic Acid

propanoic

132

C₄H₈O

Furan, tetrahydro-

thf

133

C₄H₁₀O⁺

1-Butanol cation

butanol1+

134

CCl₄⁺

Carbon tetrachloride cation

ccl4+

135

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

136

CF₃I

trifluoroiodomethane

cf3i

137

CCl₃I

trichloroiodomethane

ccl3i

138

CFClBrI

fluorochlorobromoiodomethane

cfclbri

139

CF₂I₂

difluorodiiodomethane

cf2i2

140

CCl₂I₂

dichlorodiiodomethane

ccl2i2

141

CBr₃I

tribromoiododmethane

cbr3i

142

CI₄

tetraiodomethane

ci4

143

SiI₄

silicon tetraiodide

sii4

144

CHClCCHCl

1,3-dichloroallene

chclcchcl

145

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

146

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

147

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

148

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

149

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

150

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

151

C₄H₉F

1-fluorobutane

butaf1

152

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

153

XeF₄

Xenon tetrafluoride

xef4

154

C₆H₅^-

phenyl anion

phenyl-

155

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

156

C₆H₆⁺

Benzene cation

c6h6+

157

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

158

C₆H₁₂

(E)-hex-3-ene

e3hexene

159

C₆H₁₂

(Z)-hex-3-ene

z3hexene

160

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

161

C₅H₅N

E-2,4-pentadienenitrile

bdcn

162

Li₂CO₃

Lithium Carbonate

li2co3

163

Na₂CO₃

Sodium Carbonate

na2co3

164

C₄H₄O₂

2(5H)-Furanone

furanone

165

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

166

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

167

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

168

C₂FCl₃

fluorotrichloroethene

c2fcl3

169

SbCl₅

Antimony pentachloride

sbcl5

170

IF₅

pentafluoroiodine

if5

171

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

172

CF₃COOH

trifluoroacetic acid

cf3cooh

173

C₄H₈Cl₂

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

c2211678

174

C₇H₈

cycloheptatriene

cht

175

C₇H₈

Quadricyclane

qucy

176

C₇H₁₄

cycloheptane

c7h14

177

C₆H₁₃N

2-Methylpiperidine

pip2m

178

C₆H₁₃N

cyclohexanamine

cham

179

C₆H₁₅N

triethylamine

tea

180

C₆H₅SH

Benzenethiol

phsh

181

C₄H₈O₂S

Sulfolane

sulfolane

182

CH(C₂H₃)₃

trivinyl methane

tvm

183

C₆H₁₂O

hexanal

c6h12o

184

CHCl₂CClF₂

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

chcl2cclf2

185

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

186

C₈H₆

Calicene

calicene

187

CH₃C₆H₄CH₃

paraxylene

pxylene

188

C₆H₅CN

phenyl cyanide

phcn

189

C₄O₄^--

squarate dianion

c4o4--

190

C₆H₁₂O₂

Methyl pivalate

c598981

191

CF₃CCl₃

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

cf3ccl3

192

IF₇

Iodine heptafluoride

if7

193

C₆H₄F₂

metadifluorobenzene

mdfb

194

C₆H₃F₃

Benzene trifluoride 123

bzf3a

195

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

196

C₁₂H₁₀

Heptalene

heptalene

197

C₁₈H₁₂

Tetracene

tetracene

198

C₂₄H₁₂

Coronene

coronene

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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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