CCCBDB List of Species with completed calculations

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

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count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	D₂	Deuterium diatomic	¹Σ_g	D_∞h
5	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
6	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
7	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
8	HD	Deuterium hydride	¹Σ_g	D_∞h
9	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
10	He	Helium atom	¹S	K_h
11	He	Helium atom
12	He^-	Helium atom anion	²S	K_h
13	He⁺	Helium atom cation	²S	K_h
14	HeH	Helium hydride	²Σ	C_∞v
15	HeH⁺	Helium hydride cation	¹Σ	C_∞v
16	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
17	Li	Lithium atom	²S	K_h
18	Li^-	Lithium atom anion	¹S	K_h
19	Li⁺	Lithium atom cation	¹S	K_h
20	Na	Sodium atom	²S	K_h
21	Na^-	Sodium atom anion	¹S	K_h
22	Na⁺	Sodium atom cation	¹S	K_h
23	K	Potassium atom	²S	K_h
24	K^-	Potassium atom anion	¹S	K_h
25	K⁺	Potassium atom cation	¹S	K_h
26	Cu	Copper atom	²S	K_h
27	Cu^-	Copper atom anion	¹S	K_h
28	Cu⁺	Copper atom cation	¹S	K_h
29	LiH	Lithium Hydride	¹Σ	C_∞v
30	LiH^-	lithium hydride anion	²Σ	C_∞v
31	LiH⁺	lithium hydride cation	²Σ	C_∞v
32	NaH	sodium hydride	¹Σ	C_∞v
33	NaH^-	sodium hydride anion	²Σ	C_∞v
34	NaH⁺	sodium hydride cation	²Σ	C_∞v
35	KH	Potassium hydride	¹Σ	C_∞v
36	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
37	CuH	Copper monohydride	¹Σ	C_∞v
38	Be	Beryllium atom	¹S	K_h
39	Be^-	Beryllium atom anion	²P	K_h
40	Be⁺	Beryllium atom cation	²S	K_h
41	Mg	Magnesium atom	¹S	K_h
42	Mg^-	Magnesium atom anion	²P	K_h
43	Mg⁺	Magnesium atom cation	²S	K_h
44	Ca	Calcium atom	¹S	K_h
45	Ca^-	Calcium atom anion	²D	K_h
46	Ca⁺	Calcium atom cation	²S	K_h
47	Zn	Zinc atom	¹S	K_h
48	Zn^-	Zinc atom anion	²P	K_h
49	Zn⁺	Zinc atom cation	²S	K_h
50	BeH	beryllium monohydride	²Σ	C_∞v
51	BeH^-	berylium monohydride anion	¹Σ	C_∞v
52	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
53	MgH	magnesium monohydride	²Σ	C_∞v
54	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
55	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
56	CaH	Calcium monohydride	²Σ	C_∞v
57	TiH	Titanium monohydride	⁴Φ	C_∞v
58	ZnH	Zinc monohydride	²Σ	C_∞v
59	ZnH⁺	Zinc, protonated
60	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
61	BeH₂⁺	Beryllium dihydride cation
62	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
63	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
64	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
65	B	Boron atom	²P	K_h
66	B	Boron atom	⁴P	K_h
67	B^-	Boron atom anion	³P	K_h
68	B⁺	Boron atom cation	¹S	K_h
69	Al	Aluminum atom	²P	K_h
70	Al^-	Aluminum atom anion	³P	K_h
71	Al^-	Aluminum atom anion	¹D	K_h
72	Al⁺	Aluminum atom cation	¹S	K_h
73	Sc	Scandium atom	²D	K_h
74	Sc⁺	Scandium cation	³D	K_h
75	BH	Boron monohydride	¹Σ	C_∞v
76	BH	Boron monohydride	³Π	C_∞v
77	BH^-	boron monohydride anion	²Π	C_∞v
78	BH^-	boron monohydride anion	⁴Σ	C_∞v
79	BH⁺	boron monohydride cation	²Σ	C_∞v
80	AlH	aluminum monohydride	¹Σ	C_∞v
81	AlH^-	aluminum monohydride anion	²Π	C_∞v
82	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
83	ScH	Scandium monohydride	¹Σ	C_∞v
84	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
85	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
86	BH₂	boron dihydride	²A₁	C_2v
87	BH₂^-	boron dihydride anion	³B₁	C_2v
88	BH₂^-	boron dihydride anion	¹A₁	C_2v
89	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
90	AlH₂	aluminum dihydride	²A₁	C_2v
91	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
92	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
93	BH₃	boron trihydride	¹A₁^'	D_3h
94	BH₃^-	boron trihydride anion	²A₂^"	D_3h
95	BH₃^-	boron trihydride anion	²A₁	C_3v
96	BH₃⁺	boron trihydride cation	²E^'	D_3h
97	BH₃⁺	boron trihydride cation	²B₂	C_2v
98	BH₃⁺	boron trihydride cation		C_2v
99	AlH₃	aluminum trihydride	¹A₁^'	D_3h
100	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
101	AlH₃^-	aluminum trihydride anion		C_3v
102	AlH₃⁺	aluminum trihydride cation	²E	D_3h
103	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
104	ScH₃	Scandium trihydride	¹A₁^'	D_3h
105	ScH₃	Scandium trihydride	¹A₁	C_3v
106	BH₄	borohydride	²B₂	C_2v
107	BH₄^-	borohydride anion	¹A₁	T_d
108	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
109	C	Carbon atom	³P₀	K_h
110	C	Carbon atom	³P₁	K_h
111	C^-	Carbon atom anion	²D	K_h
112	C⁺	Carbon atom cation	²P	K_h
113	Si	Silicon atom	³P	K_h
114	Si^-	Silicon atom anion	⁴S	K_h
115	Si⁺	Silicon atom cation	²P	K_h
116	Ti	Titanium atom	³F	K_h
117	Ge	Germanium atom	³P	K_h
118	Ge⁺	Germanium cation	²P	K_h
119	CH	Methylidyne	²Π_1/2	C_∞v
120	CH	Methylidyne	⁴Σ^-	C_∞v
121	CH^-	methylidyne anion	³Σ	C_∞v
122	CH⁺	Methylidyne cation	¹Σ	C_∞v
123	SiH	Silylidyne	²Π	C_∞v
124	SiH^-	silicon monohydride anion	³Σ	C_∞v
125	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
126	GeH	germylidene	²Π	C_∞v
127	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
128	CH₂	Methylene	³B₁	C_2v
129	CH₂	Methylene	³Σ_G	D_∞h
130	CH₂	Methylene	¹A₁	C_2v
131	CH₂^-	methylene anion	²B₁	C_2v
132	CH₂⁺	methylene cation	²A₁	C_2v
133	CH₂⁺	methylene cation	²Π	D_∞h
134	SiH₂	silicon dihydride	¹A₁	C_2v
135	SiH₂	silicon dihydride	³B₁	C_2v
136	SiH₂^-	silicon dihydride anion	²B₁	C_2v
137	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
138	GeH₂	germylene	¹A₁	C_2v
139	GeH₂^-	germylene anion	²B₁	C_2v
140	CH₃	Methyl radical	²A₁	D_3h
141	CH₃^-	methyl anion	¹A₁	C_3v
142	CH₃⁺	methyl cation	¹A₁^'	D_3h
143	SiH₃	Silyl radical	²A₁	C_3v
144	SiH₃^-	Silyl anion	¹A₁	C_3v
145	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
146	GeH₃	Germyl radical	²A₁	C_3v
147	GeH₃⁺	germyl cation	¹A₁^'	D_3h
148	CD₄	methane-d4	¹A₁	T_d
149	CH₂D₂	methane-d2	¹A₁	C_2v
150	CH₃D	methane-d	¹A₁	C_3v
151	CH₄	Methane	¹A₁	T_d
152	CH₄^-	Methane anion	²A₁	T_d
153	CH₄⁺	Methane cation	²B₁	C_2v
154	CH₄⁺	Methane cation	²T₂	T_d
155	CHD₃	methane-d3	¹A₁	C_3v
156	SiH₂D₂	silane-d2
157	SiH₄	Silane	¹A₁	T_d
158	SiH₄⁺	Silane cation	²B₁	C_2v
159	GeH₄	Germane	¹A₁	T_d
160	SiH₅⁺	Silane, protonated
161	N	Nitrogen atom	⁴S	K_h
162	N^-	Nitrogen atom anion	³S	K_h
163	N⁺	Nitrogen atom cation	³P	K_h
164	P	Phosphorus atom	⁴S	K_h
165	P^-	Phosphorus atom anion	³P	K_h
166	P⁺	Phosphorus atom cation	³P	K_h
167	V	Vanadium atom	⁴F	K_h
168	V⁺	Vanadium atom cation	⁵D	K_h
169	As	Arsenic atomic	⁴S	K_h
170	As^-	Arsenic anion	³P	K_h
171	As⁺	Arsenic cation	³P	K_h
172	NH	Imidogen	³Σ^-	C_∞v
173	NH	Imidogen	¹Σ⁺	C_∞v
174	NH^-	Imidogen anion	²Π	C_∞v
175	NH⁺	imidogen cation	²Π	C_∞v
176	PH	phosphorus monohydride	³Σ^-	C_∞v
177	PH	phosphorus monohydride	¹Δ	C_∞v
178	PH^-	phosphorus monohydride anion	²Π	C_∞v
179	PH⁺	phosphorus monohydride cation	²Π	C_∞v
180	AsH	Arsenic monohydride	³Σ	C_∞v
181	AsH	Arsenic monohydride	¹Σ	C_∞v
182	ND₂	Amidogen-d2	²B₁	C_2v
183	NH₂	Amino radical	²B₁	C_2v
184	NH₂^-	amino anion	¹A₁	C_2v
185	NH₂⁺	Amino cation	³B₁	C_2v
186	NH₂⁺	Amino cation	¹A₁	C_2v
187	PH₂	Phosphino radical	²B₁	C_2v
188	PH₂^-	Phosphino anion	¹A₁	C_2v
189	PH₂⁺	Phosphino cation	¹A₁	C_2v
190	AsH₂	Arsenic dihydride	²A₁	C_2v
191	ND₃	Ammonia-d3	¹A₁	C_3v
192	NH₃	Ammonia	¹A₁	C_3v
193	NH₃^-	Ammonia anion	²A₁	C_3v
194	NH₃⁺	ammonia cation	²A₂^"	D_3h
195	PH₃	Phosphine	¹A₁	C_3v
196	PH₃⁺	Phosphine cation	²A₁	C_3v
197	AsH₃	Arsine	¹A₁	C_3v
198	AsH₃⁺	Arsine cation	²A₁	C_3v
199	NH₄	Ammonium radical
200	NH₄⁺	ammonium cation	¹A₁	T_d
201	PH₄	Phosphoranyl radical
202	PH₄⁺	phosphonium cation
203	O	Oxygen atom	³S	K_h
204	O^-	Oxygen atom anion	²P	K_h
205	O⁺	Oxygen atom cation	⁴S	K_h
206	S	Sulfur atom	³P	K_h
207	S	Sulfur atom
208	S^-	Sulfur atom anion	²P	K_h
209	Se	Selenium atom	³P	K_h
210	Se^-	Selenium atom anion	²P	K_h
211	Se⁺	Selenium atom cation	⁴S	K_h
212	DO	Hydroxyl-d	²Π	C_∞v
213	OH	Hydroxyl radical	²Π	C_∞v
214	OH^-	hydroxide anion	¹Σ	C_∞v
215	OH⁺	hydoxyl cation	³Σ	C_∞v
216	OH⁺	hydoxyl cation	³Π	C_∞v
217	OH⁺	hydoxyl cation	¹Σ	C_∞v
218	DS	Mercapto-d	²Π	C_∞v
219	HS	Mercapto radical	²Π	C_∞v
220	HS^-	mercapto anion	¹Σ	C_∞v
221	HS⁺	sulfur monohydride cation	³Σ	C_∞v
222	CrH	Chromium hydride	⁶Σ	C_∞v
223	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
224	HSe	Selenium monohydride	²Π	C_∞v
225	HSe^-	selenium monohydride anion	¹Σ	C_∞v
226	HSe⁺	selenium monohydride cation	³Σ	C_∞v
227	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
228	D₂O	Deuterium oxide	¹A₁	C_2v
229	H₂O	Water	¹A₁	C_2v
230	H₂O^-	water anion	²A₁	C_2v
231	H₂O^-	water anion	²A^'	C_s
232	H₂O⁺	water cation	²B₁	C_2v
233	HDO	Water-d1	¹A₁	C_2v
234	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
235	H₂S	Hydrogen sulfide	¹A₁	C_2v
236	H₂S^-	Hydrogen sulfide anion	²B₂	C_2v
237	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
238	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
239	H₂Se	Hydrogen selenide	¹A₁	C_2v
240	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
241	H₃O⁺	hydronium cation	¹A₁	C_3v
242	H₃S⁺	Sulfonium cation	¹A₁	C_3v
243	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
244	F	Fluorine atom	²P	K_h
245	F^-	Fluorine atom anion	¹S	K_h
246	F⁺	Fluorine atom cation	³S	K_h
247	F⁺	Fluorine atom cation	¹D	K_h
248	Cl	Chlorine atom	²P	K_h
249	Cl^-	Chlorine atom anion	¹S	K_h
250	Cl⁺	Chlorine atom cation	³P	K_h
251	Cl⁺	Chlorine atom cation	¹D	K_h
252	Br	Bromine atom	²P	K_h
253	Br^-	Bromine atom anion	¹S	K_h
254	Br⁺	Bromine atom cation	³P	K_h
255	DF	Hydrofluoric acid-d	¹Σ	C_∞v
256	HF	Hydrogen fluoride	¹Σ	C_∞v
257	HF^-	hydrogen fluoride anion	²Σ	C_∞v
258	HF⁺	hydrogen fluoride cation	²Π	C_∞v
259	DCl	Hydrochloric acid-d	¹Σ	C_∞v
260	HCl	Hydrogen chloride	¹Σ	C_∞v
261	HCl^-	hydrogen chloride anion	²Σ	C_∞v
262	HCl⁺	hydrogen chloride cation	²Π	C_∞v
263	HBr	hydrogen bromide	¹Σ	C_∞v
264	HBr^-	hydrogen bromide anion	²Σ	C_∞v
265	HBr⁺	hydrogen bromide cation	²Π	C_∞v
266	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
267	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
268	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
269	Ne	Neon atom	¹S	K_h
270	Ne	Neon atom
271	Ne^-	Neon atom anion	²S	K_h
272	Ne⁺	Neon atom cation	²P	K_h
273	Ar	Argon atom	¹S	K_h
274	Ar^-	Argon atom anion	²S	K_h
275	Ar⁺	Argon atom cation	²P	K_h
276	Kr	Krypton atom	¹S	K_h
277	Kr⁺	Krypton cation	²P	K_h
278	HeLi⁺	Helium Lithium cation
279	NeH	neon hydrogen	²Σ	C_∞v
280	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
281	ArH⁺	Argon hydride cation	¹Σ	C_∞v
282	KrH⁺	Protonated Krypton	¹Σ	C_∞v
283	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
284	Li₂	Lithium diatomic	¹Σ_g	D_∞v
285	Li₂	Lithium diatomic	³Σ_u	D_∞v
286	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
287	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
288	NaLi	lithium sodium	¹Σ	C_∞v
289	NaLi^-	lithium sodium anion	²Σ	C_∞v
290	NaLi⁺	lithium sodium cation	²Σ	C_∞v
291	LiK	Lithium Potassium	¹Σ	C_∞v
292	Na₂	Sodium diatomic	¹Σ_g	D_∞h
293	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
294	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
295	NaK	Sodium Potassium	¹Σ	C_∞v
296	NaK⁺	Sodium Potassium diatomic cation		1
297	K₂	Potassium diatomic	¹Σ_g	D_∞h
298	Cu₂	Copper diatomic	¹Σ_g	D_∞h
299	LiBe	Lithium Beryllium	²Σ	C_∞v
300	LiMg	Lithium magnesium	²Σ	C_∞v
301	NaBe	Sodium Beryllium	²Σ	C_∞v
302	NaMg	Sodium Magnesium	²Σ	C_∞v
303	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
304	Be₂	Beryllium diatomic	³Π_g	D_∞h
305	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
306	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
307	BeMg	Beryllium Magnesium	¹Σ	C_∞v
308	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
309	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
310	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
311	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
312	LiB	Lithium boride	³Π	C_∞v
313	LiAl	Lithium Aluminum
314	NaAl	Sodium aluminum	¹Σ	C_∞v
315	BeB	Beryllium monoboride	²Π	C_∞v
316	B₂	Boron diatomic	³Σ_g	D_∞h
317	B₂	Boron diatomic	¹Σ_g	D_∞h
318	B₂	Boron diatomic	⁵Σ_u	D_∞h
319	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
320	B₂⁺	Boron diatomic cation	²Π	D_∞h
321	BAl	Boron Aluminum	³Σ	C_∞v
322	Al₂	Aluminum diatomic	³Σ_g	D_∞h
323	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
324	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
325	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
326	BGa	Boron Gallium	³Σ	C_∞v
327	AlGa	Aluminum Gallium	³Σ	C_∞v
328	AlGa	Aluminum Gallium	¹Σ	C_∞v
329	Ga₂	Gallium diatomic	³P_iu
330	HBBH	Diborane(2)	³Σ_G	D_∞h
331	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
332	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
333	B₂H₆	Diborane	¹A_g	D_2h
334	B₂H₆⁺	Diborane cation
335	Al₂H₆	dialane	¹A_G	D_2h
336	Ga₂H₆	digallane	¹A_G	D_2h
337	BeC	Beryllium Carbide	³Σ^-	C_∞v
338	BeC	Beryllium Carbide
339	CaC	Calcium monocarbide
340	BC	boron monocarbide	⁴Σ^-	C_∞v
341	BC	boron monocarbide	²Π	C_∞v
342	BC^-	boron monocarbide anion	³Π_u	C_∞v
343	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
344	BC⁺	boron monocarbide cation	³Σ	C_∞v
345	BC⁺	boron monocarbide cation	¹Σ	C_∞v
346	AlC	Aluminum carbide	⁴Σ	C_∞v
347	BSi	Boron silicide	⁴Σ	C_∞v
348	BSi	Boron silicide	²Σ	C_∞v
349	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
350	C₂	Carbon diatomic	³Π_u	D_∞h
351	C₂	Carbon diatomic	³Σ_g^-
352	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
353	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
354	C₂⁺	carbon diatomic cation	²Π	D_∞h
355	SiC	silicon monocarbide	³Σ	C_∞v
356	SiC	silicon monocarbide	¹Σ	C_∞v
357	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
358	SiC⁺	silicon monocarbide cation	²Π	C_∞v
359	Si₂	Silicon diatomic	³Σ_g	D_∞h
360	Si₂	Silicon diatomic	¹Σ_g	D_∞h
361	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
362	Si₂⁺	silcon diatomic cation	²Π	D_∞h
363	GeC	Germanium monocarbide	¹Σ	C_∞v
364	GeC	Germanium monocarbide
365	SiGe	Silicon Germanium
366	Ge₂	Germanium diatomic	³Σ_g	D_∞h
367	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
368	C₂H	Ethynyl radical	²Σ	C_∞v
369	C₂H^-	Ethynyl anion	¹Σ	C_∞v
370	C₂H⁺	Ethynyl cation	³Π	C_∞v
371	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
372	ZnCH₂	Zinc methylene	³B₁	C_2v
373	ZnCH₂	Zinc methylene	¹A₁	C_2v
374	ZnCH₂	Zinc methylene	¹A^'	C_s
375	C₂H₂	Acetylene	¹Σ_g	D_∞h
376	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
377	C₂H₂⁺	acetylene cation
378	CCH₂	vinylidene	¹A₁	C_2v
379	CCH₂	vinylidene	³B₂	C_2v
380	H₂CC^-	vinylidene anion
381	HCCH^-	acetylene anion
382	HCCH^-	acetylene anion
383	CH₃Li	methyl lithium	¹A₁	C_3v
384	CuCH₃	monomethyl copper	¹A₁	C_3v
385	ZnCH₃	Zinc monomethyl	²A₁	C_3v
386	CH₂BH	methyleneborane	¹A₁	C_2v
387	C₂H₃	vinyl	²A^'	C_s
388	C₂H₃^-	vinyl anion	¹A^'	C_s
389	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
390	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
391	C₂H₄	Ethylene	¹A_g	D_2h
392	C₂H₄^-	Ethylene anion	²B_2g	D_2h
393	C₂H₄^-	Ethylene anion	²A_g	C_2h
394	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
395	C₂H₄⁺	Ethylene cation	²B₃	D₂
396	CH₃CH	methylmethylene	³A^"	C_s
397	CH₂SiH₂	silaethylene	¹A₁	C_2v
398	Si₂H₄	Disilene
399	CH₃BH₂	methylborane	¹A^'	C_s
400	C₂H₅	Ethyl radical	²A^'	C_s
401	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
402	C₂H₅⁺	Ethyl cation	¹A^'	C_s
403	C₂H₆	Ethane	¹A_1g	D_3d
404	C₂H₆	Ethane	¹A₁^'	D_3h
405	C₂H₆⁺	ethane cation	²B_g	C_2h
406	C₂H₆⁺	ethane cation	²A_g	C_i
407	CH₃SiH₃	methyl silane	¹A₁	C₃
408	Si₂H₆	disilane	¹E_u	D_3d
409	GeH₃CH₃	methyl germane	¹A₁	C_3v
410	C₂H₇⁺	Ethane, protonated	¹A	C₂
411	LiN	Lithium Nitride	³Σ	C_∞v
412	LiN	Lithium Nitride	¹Σ	C_∞v
413	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
414	LiP	Lithium monophosphide
415	LiP	Lithium monophosphide
416	BeN	Beryllium mononitride	⁴Σ	C_∞v
417	BeN	Beryllium mononitride	²Π	C_∞v
418	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
419	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
420	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
421	MgN	Magnesium Nitride
422	MgN	Magnesium Nitride
423	BN^-	boron nitride anion	²Σ	C_∞v
424	AlN^-	aluminum mononitride anion	²Σ	C_∞v
425	AlN⁺	aluminum mononitride cation	²Π	C_∞v
426	BP	Boron monophosphide	³Π	C_∞v
427	BP	Boron monophosphide	¹Σ	C_∞v
428	AlP	Aluminum monophosphide	³Σ	C_∞v
429	AlP	Aluminum monophosphide	³Π	C_∞v
430	AlP	Aluminum monophosphide	¹Σ	C_∞v
431	GaP	Gallium monophosphide	³Σ	C_∞v
432	GaP	Gallium monophosphide	¹Σ	C_∞v
433	GaAs	Gallium arsenide	³Π
434	GaAs	Gallium arsenide	¹Σ
435	BN	boron nitride	³Π	C_∞v
436	BN	boron nitride	¹Σ	C_∞v
437	BN⁺	boron nitride cation	²Π	C_∞v
438	AlN	Aluminum nitride	³Π_i	C_∞v
439	AlN	Aluminum nitride	¹Σ	C_∞v
440	CN	Cyano radical	²Σ	C_∞v
441	CN^-	cyanide anion	¹Σ	C_∞v
442	CN⁺	Cyano cation	¹Σ	C_∞v
443	CP	Carbon monophosphide	²Σ	C_∞v
444	CP^-	carbon monophosphide anion	¹Σ	C_∞v
445	CP⁺	carbon monophosphide cation	³Σ	C_∞v
446	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
447	SiN	Silicon nitride	²Σ	C_∞v
448	SiN^-	silicon mononitride anion	¹Σ	C_∞v
449	SiN⁺	silicon mononitride cation	³Π	C_∞v
450	SiP	Silicon monophosphide	²Π	C_∞v
451	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
452	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
453	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
454	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
455	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
456	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
457	PN	Phosphorus mononitride	¹Σ	C_∞v
458	PN^-	phosphorus nitride anion	²Π	C_∞v
459	PN⁺	phosphorus nitride cation	²Π	C_∞v
460	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
461	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
462	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
463	AsN	Arsenic mononitride	¹Σ	C_∞v
464	As₂	Arsenic diatomic	¹Σ_g	D_∞h
465	HNB	hydrogen nitrogen boron	²Σ	C_∞v
466	HNC	hydrogen isocyanide	¹Σ	C_∞v
467	HCN	Hydrogen cyanide	¹Σ	C_∞v
468	HCN^-	Hydrogen cyanide anion	²A^'	C_s
469	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
470	HNC⁺	hydrogen isocyanide cation
471	HCP	Phosphaethyne	¹Σ	C_∞v
472	NNH	Dinitrogen monohydride	²A^'	C_s
473	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
474	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
475	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
476	LiNH₂	lithium amide
477	HBNH	Boranimine	¹Σ	C_∞v
478	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
479	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
480	HCNH	methyleneazane	²A^'	CS cis
481	HCNH	methyleneazane	²A^'	CS trans
482	N₂H₂	(E)-diazene	¹A_g	C_2h
483	N₂H₂	(Z)-Diazene	¹A₁	C_2v
484	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
485	CH₂NH	Methanimine	¹A^'	C_s
486	CH₂NH⁺	Methanimine cation
487	CHNH₂	aminomethylene
488	CHNH₂⁺	Aminocarbene cation
489	CH₂PH	Phosphaethene	¹A^'	C_s
490	BH₂NH₂	Boranamine
491	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
492	N₂H₄	Hydrazine	¹A	C₂
493	N₂H₄⁺	hydrazine cation	²A_G	C_2h
494	P₂H₄	Diphosphine	¹A	C₂
495	CH₃NH₂	methyl amine	¹A^'	C_s
496	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
497	CH₃PH₂	Methyl phosphine	¹A^'	C_s
498	SiH₃NH₂	Silane, amino
499	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
500	BH₃PH₃	borane phosphine

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

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

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

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 cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

AlH₂

aluminum dihydride

²A₁

C_2v

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃^-

boron trihydride anion

²A₂^"

D_3h

BH₃^-

boron trihydride anion

²A₁

C_3v

BH₃⁺

boron trihydride cation

²E^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

100

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

101

AlH₃^-

aluminum trihydride anion

C_3v

102

AlH₃⁺

aluminum trihydride cation

²E

D_3h

103

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

104

ScH₃

Scandium trihydride

¹A₁^'

D_3h

105

ScH₃

Scandium trihydride

¹A₁

C_3v

106

BH₄

borohydride

²B₂

C_2v

107

BH₄^-

borohydride anion

¹A₁

T_d

108

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

109

Carbon atom

³P₀

K_h

110

Carbon atom

³P₁

K_h

111

C^-

Carbon atom anion

²D

K_h

112

C⁺

Carbon atom cation

²P

K_h

113

Silicon atom

³P

K_h

114

Si^-

Silicon atom anion

⁴S

K_h

115

Si⁺

Silicon atom cation

²P

K_h

116

Titanium atom

³F

K_h

117

Germanium atom

³P

K_h

118

Ge⁺

Germanium cation

²P

K_h

119

Methylidyne

²Π_1/2

C_∞v

120

Methylidyne

⁴Σ^-

C_∞v

121

CH^-

methylidyne anion

³Σ

C_∞v

122

CH⁺

Methylidyne cation

¹Σ

C_∞v

123

SiH

Silylidyne

²Π

C_∞v

124

SiH^-

silicon monohydride anion

³Σ

C_∞v

125

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

126

GeH

germylidene

²Π

C_∞v

127

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

128

CH₂

Methylene

³B₁

C_2v

129

CH₂

Methylene

³Σ_G

D_∞h

130

CH₂

Methylene

¹A₁

C_2v

131

CH₂^-

methylene anion

²B₁

C_2v

132

CH₂⁺

methylene cation

²A₁

C_2v

133

CH₂⁺

methylene cation

²Π

D_∞h

134

SiH₂

silicon dihydride

¹A₁

C_2v

135

SiH₂

silicon dihydride

³B₁

C_2v

136

SiH₂^-

silicon dihydride anion

²B₁

C_2v

137

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

138

GeH₂

germylene

¹A₁

C_2v

139

GeH₂^-

germylene anion

²B₁

C_2v

140

CH₃

Methyl radical

²A₁

D_3h

141

CH₃^-

methyl anion

¹A₁

C_3v

142

CH₃⁺

methyl cation

¹A₁^'

D_3h

143

SiH₃

Silyl radical

²A₁

C_3v

144

SiH₃^-

Silyl anion

¹A₁

C_3v

145

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

146

GeH₃

Germyl radical

²A₁

C_3v

147

GeH₃⁺

germyl cation

¹A₁^'

D_3h

148

CD₄

methane-d4

¹A₁

T_d

149

CH₂D₂

methane-d2

¹A₁

C_2v

150

CH₃D

methane-d

¹A₁

C_3v

151

CH₄

Methane

¹A₁

T_d

152

CH₄^-

Methane anion

²A₁

T_d

153

CH₄⁺

Methane cation

²B₁

C_2v

154

CH₄⁺

Methane cation

²T₂

T_d

155

CHD₃

methane-d3

¹A₁

C_3v

156

SiH₂D₂

silane-d2

157

SiH₄

Silane

¹A₁

T_d

158

SiH₄⁺

Silane cation

²B₁

C_2v

159

GeH₄

Germane

¹A₁

T_d

160

SiH₅⁺

Silane, protonated

161

Nitrogen atom

⁴S

K_h

162

N^-

Nitrogen atom anion

³S

K_h

163

N⁺

Nitrogen atom cation

³P

K_h

164

Phosphorus atom

⁴S

K_h

165

P^-

Phosphorus atom anion

³P

K_h

166

P⁺

Phosphorus atom cation

³P

K_h

167

Vanadium atom

⁴F

K_h

168

V⁺

Vanadium atom cation

⁵D

K_h

169

Arsenic atomic

⁴S

K_h

170

As^-

Arsenic anion

³P

K_h

171

As⁺

Arsenic cation

³P

K_h

172

Imidogen

³Σ^-

C_∞v

173

Imidogen

¹Σ⁺

C_∞v

174

NH^-

Imidogen anion

²Π

C_∞v

175

NH⁺

imidogen cation

²Π

C_∞v

176

phosphorus monohydride

³Σ^-

C_∞v

177

phosphorus monohydride

¹Δ

C_∞v

178

PH^-

phosphorus monohydride anion

²Π

C_∞v

179

PH⁺

phosphorus monohydride cation

²Π

C_∞v

180

AsH

Arsenic monohydride

³Σ

C_∞v

181

AsH

Arsenic monohydride

¹Σ

C_∞v

182

ND₂

Amidogen-d2

²B₁

C_2v

183

NH₂

Amino radical

²B₁

C_2v

184

NH₂^-

amino anion

¹A₁

C_2v

185

NH₂⁺

Amino cation

³B₁

C_2v

186

NH₂⁺

Amino cation

¹A₁

C_2v

187

PH₂

Phosphino radical

²B₁

C_2v

188

PH₂^-

Phosphino anion

¹A₁

C_2v

189

PH₂⁺

Phosphino cation

¹A₁

C_2v

190

AsH₂

Arsenic dihydride

²A₁

C_2v

191

ND₃

Ammonia-d3

¹A₁

C_3v

192

NH₃

Ammonia

¹A₁

C_3v

193

NH₃^-

Ammonia anion

²A₁

C_3v

194

NH₃⁺

ammonia cation

²A₂^"

D_3h

195

PH₃

Phosphine

¹A₁

C_3v

196

PH₃⁺

Phosphine cation

²A₁

C_3v

197

AsH₃

Arsine

¹A₁

C_3v

198

AsH₃⁺

Arsine cation

²A₁

C_3v

199

NH₄

Ammonium radical

200

NH₄⁺

ammonium cation

¹A₁

T_d

201

PH₄

Phosphoranyl radical

202

PH₄⁺

phosphonium cation

203

Oxygen atom

³S

K_h

204

O^-

Oxygen atom anion

²P

K_h

205

O⁺

Oxygen atom cation

⁴S

K_h

206

Sulfur atom

³P

K_h

207

Sulfur atom

208

S^-

Sulfur atom anion

²P

K_h

209

Selenium atom

³P

K_h

210

Se^-

Selenium atom anion

²P

K_h

211

Se⁺

Selenium atom cation

⁴S

K_h

212

Hydroxyl-d

²Π

C_∞v

213

Hydroxyl radical

²Π

C_∞v

214

OH^-

hydroxide anion

¹Σ

C_∞v

215

OH⁺

hydoxyl cation

³Σ

C_∞v

216

OH⁺

hydoxyl cation

³Π

C_∞v

217

OH⁺

hydoxyl cation

¹Σ

C_∞v

218

Mercapto-d

²Π

C_∞v

219

Mercapto radical

²Π

C_∞v

220

HS^-

mercapto anion

¹Σ

C_∞v

221

HS⁺

sulfur monohydride cation

³Σ

C_∞v

222

CrH

Chromium hydride

⁶Σ

C_∞v

223

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

224

HSe

Selenium monohydride

²Π

C_∞v

225

HSe^-

selenium monohydride anion

¹Σ

C_∞v

226

HSe⁺

selenium monohydride cation

³Σ

C_∞v

227

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

228

D₂O

Deuterium oxide

¹A₁

C_2v

229

H₂O

Water

¹A₁

C_2v

230

H₂O^-

water anion

²A₁

C_2v

231

H₂O^-

water anion

²A^'

C_s

232

H₂O⁺

water cation

²B₁

C_2v

233

HDO

Water-d1

¹A₁

C_2v

234

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

235

H₂S

Hydrogen sulfide

¹A₁

C_2v

236

H₂S^-

Hydrogen sulfide anion

²B₂

C_2v

237

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

238

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

239

H₂Se

Hydrogen selenide

¹A₁

C_2v

240

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

241

H₃O⁺

hydronium cation

¹A₁

C_3v

242

H₃S⁺

Sulfonium cation

¹A₁

C_3v

243

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

244

Fluorine atom

²P

K_h

245

F^-

Fluorine atom anion

¹S

K_h

246

F⁺

Fluorine atom cation

³S

K_h

247

F⁺

Fluorine atom cation

¹D

K_h

248

Chlorine atom

²P

K_h

249

Cl^-

Chlorine atom anion

¹S

K_h

250

Cl⁺

Chlorine atom cation

³P

K_h

251

Cl⁺

Chlorine atom cation

¹D

K_h

252

Bromine atom

²P

K_h

253

Br^-

Bromine atom anion

¹S

K_h

254

Br⁺

Bromine atom cation

³P

K_h

255

Hydrofluoric acid-d

¹Σ

C_∞v

256

Hydrogen fluoride

¹Σ

C_∞v

257

HF^-

hydrogen fluoride anion

²Σ

C_∞v

258

HF⁺

hydrogen fluoride cation

²Π

C_∞v

259

DCl

Hydrochloric acid-d

¹Σ

C_∞v

260

HCl

Hydrogen chloride

¹Σ

C_∞v

261

HCl^-

hydrogen chloride anion

²Σ

C_∞v

262

HCl⁺

hydrogen chloride cation

²Π

C_∞v

263

HBr

hydrogen bromide

¹Σ

C_∞v

264

HBr^-

hydrogen bromide anion

²Σ

C_∞v

265

HBr⁺

hydrogen bromide cation

²Π

C_∞v

266

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

267

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

268

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

269

Neon atom

¹S

K_h

270

Neon atom

271

Ne^-

Neon atom anion

²S

K_h

272

Ne⁺

Neon atom cation

²P

K_h

273

Argon atom

¹S

K_h

274

Ar^-

Argon atom anion

²S

K_h

275

Ar⁺

Argon atom cation

²P

K_h

276

Krypton atom

¹S

K_h

277

Kr⁺

Krypton cation

²P

K_h

278

HeLi⁺

Helium Lithium cation

279

NeH

neon hydrogen

²Σ

C_∞v

280

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

281

ArH⁺

Argon hydride cation

¹Σ

C_∞v

282

KrH⁺

Protonated Krypton

¹Σ

C_∞v

283

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

284

Li₂

Lithium diatomic

¹Σ_g

D_∞v

285

Li₂

Lithium diatomic

³Σ_u

D_∞v

286

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

287

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

288

NaLi

lithium sodium

¹Σ

C_∞v

289

NaLi^-

lithium sodium anion

²Σ

C_∞v

290

NaLi⁺

lithium sodium cation

²Σ

C_∞v

291

LiK

Lithium Potassium

¹Σ

C_∞v

292

Na₂

Sodium diatomic

¹Σ_g

D_∞h

293

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

294

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

295

NaK

Sodium Potassium

¹Σ

C_∞v

296

NaK⁺

Sodium Potassium diatomic cation

297

K₂

Potassium diatomic

¹Σ_g

D_∞h

298

Cu₂

Copper diatomic

¹Σ_g

D_∞h

299

LiBe

Lithium Beryllium

²Σ

C_∞v

300

LiMg

Lithium magnesium

²Σ

C_∞v

301

NaBe

Sodium Beryllium

²Σ

C_∞v

302

NaMg

Sodium Magnesium

²Σ

C_∞v

303

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

304

Be₂

Beryllium diatomic

³Π_g

D_∞h

305

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

306

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

307

BeMg

Beryllium Magnesium

¹Σ

C_∞v

308

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

309

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

310

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

311

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

312

LiB

Lithium boride

³Π

C_∞v

313

LiAl

Lithium Aluminum

314

NaAl

Sodium aluminum

¹Σ

C_∞v

315

BeB

Beryllium monoboride

²Π

C_∞v

316

B₂

Boron diatomic

³Σ_g

D_∞h

317

B₂

Boron diatomic

¹Σ_g

D_∞h

318

B₂

Boron diatomic

⁵Σ_u

D_∞h

319

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

320

B₂⁺

Boron diatomic cation

²Π

D_∞h

321

BAl

Boron Aluminum

³Σ

C_∞v

322

Al₂

Aluminum diatomic

³Σ_g

D_∞h

323

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

324

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

325

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

326

BGa

Boron Gallium

³Σ

C_∞v

327

AlGa

Aluminum Gallium

³Σ

C_∞v

328

AlGa

Aluminum Gallium

¹Σ

C_∞v

329

Ga₂

Gallium diatomic

³P_iu

330

HBBH

Diborane(2)

³Σ_G

D_∞h

331

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

332

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

333

B₂H₆

Diborane

¹A_g

D_2h

334

B₂H₆⁺

Diborane cation

335

Al₂H₆

dialane

¹A_G

D_2h

336

Ga₂H₆

digallane

¹A_G

D_2h

337

BeC

Beryllium Carbide

³Σ^-

C_∞v

338

BeC

Beryllium Carbide

339

CaC

Calcium monocarbide

340

boron monocarbide

⁴Σ^-

C_∞v

341

boron monocarbide

²Π

C_∞v

342

BC^-

boron monocarbide anion

³Π_u

C_∞v

343

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

344

BC⁺

boron monocarbide cation

³Σ

C_∞v

345

BC⁺

boron monocarbide cation

¹Σ

C_∞v

346

AlC

Aluminum carbide

⁴Σ

C_∞v

347

BSi

Boron silicide

⁴Σ

C_∞v

348

BSi

Boron silicide

²Σ

C_∞v

349

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

350

C₂

Carbon diatomic

³Π_u

D_∞h

351

C₂

Carbon diatomic

³Σ_g^-

352

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

353

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

354

C₂⁺

carbon diatomic cation

²Π

D_∞h

355

SiC

silicon monocarbide

³Σ

C_∞v

356

SiC

silicon monocarbide

¹Σ

C_∞v

357

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

358

SiC⁺

silicon monocarbide cation

²Π

C_∞v

359

Si₂

Silicon diatomic

³Σ_g

D_∞h

360

Si₂

Silicon diatomic

¹Σ_g

D_∞h

361

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

362

Si₂⁺

silcon diatomic cation

²Π

D_∞h

363

GeC

Germanium monocarbide

¹Σ

C_∞v

364

GeC

Germanium monocarbide

365

SiGe

Silicon Germanium

366

Ge₂

Germanium diatomic

³Σ_g

D_∞h

367

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

368

C₂H

Ethynyl radical

²Σ

C_∞v

369

C₂H^-

Ethynyl anion

¹Σ

C_∞v

370

C₂H⁺

Ethynyl cation

³Π

C_∞v

371

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

372

ZnCH₂

Zinc methylene

³B₁

C_2v

373

ZnCH₂

Zinc methylene

¹A₁

C_2v

374

ZnCH₂

Zinc methylene

¹A^'

C_s

375

C₂H₂

Acetylene

¹Σ_g

D_∞h

376

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

377

C₂H₂⁺

acetylene cation

378

CCH₂

vinylidene

¹A₁

C_2v

379

CCH₂

vinylidene

³B₂

C_2v

380

H₂CC^-

vinylidene anion

381

HCCH^-

acetylene anion

382

HCCH^-

acetylene anion

383

CH₃Li

methyl lithium

¹A₁

C_3v

384

CuCH₃

monomethyl copper

¹A₁

C_3v

385

ZnCH₃

Zinc monomethyl

²A₁

C_3v

386

CH₂BH

methyleneborane

¹A₁

C_2v

387

C₂H₃

vinyl

²A^'

C_s

388

C₂H₃^-

vinyl anion

¹A^'

C_s

389

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

390

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

391

C₂H₄

Ethylene

¹A_g

D_2h

392

C₂H₄^-

Ethylene anion

²B_2g

D_2h

393

C₂H₄^-

Ethylene anion

²A_g

C_2h

394

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

395

C₂H₄⁺

Ethylene cation

²B₃

D₂

396

CH₃CH

methylmethylene

³A^"

C_s

397

CH₂SiH₂

silaethylene

¹A₁

C_2v

398

Si₂H₄

Disilene

399

CH₃BH₂

methylborane

¹A^'

C_s

400

C₂H₅

Ethyl radical

²A^'

C_s

401

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

402

C₂H₅⁺

Ethyl cation

¹A^'

C_s

403

C₂H₆

Ethane

¹A_1g

D_3d

404

C₂H₆

Ethane

¹A₁^'

D_3h

405

C₂H₆⁺

ethane cation

²B_g

C_2h

406

C₂H₆⁺

ethane cation

²A_g

C_i

407

CH₃SiH₃

methyl silane

¹A₁

C₃

408

Si₂H₆

disilane

¹E_u

D_3d

409

GeH₃CH₃

methyl germane

¹A₁

C_3v

410

C₂H₇⁺

Ethane, protonated

¹A

C₂

411

LiN

Lithium Nitride

³Σ

C_∞v

412

LiN

Lithium Nitride

¹Σ

C_∞v

413

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

414

LiP

Lithium monophosphide

415

LiP

Lithium monophosphide

416

BeN

Beryllium mononitride

⁴Σ

C_∞v

417

BeN

Beryllium mononitride

²Π

C_∞v

418

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

419

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

420

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

421

MgN

Magnesium Nitride

422

MgN

Magnesium Nitride

423

BN^-

boron nitride anion

²Σ

C_∞v

424

AlN^-

aluminum mononitride anion

²Σ

C_∞v

425

AlN⁺

aluminum mononitride cation

²Π

C_∞v

426

Boron monophosphide

³Π

C_∞v

427

Boron monophosphide

¹Σ

C_∞v

428

AlP

Aluminum monophosphide

³Σ

C_∞v

429

AlP

Aluminum monophosphide

³Π

C_∞v

430

AlP

Aluminum monophosphide

¹Σ

C_∞v

431

GaP

Gallium monophosphide

³Σ

C_∞v

432

GaP

Gallium monophosphide

¹Σ

C_∞v

433

GaAs

Gallium arsenide

³Π

434

GaAs

Gallium arsenide

¹Σ

435

boron nitride

³Π

C_∞v

436

boron nitride

¹Σ

C_∞v

437

BN⁺

boron nitride cation

²Π

C_∞v

438

AlN

Aluminum nitride

³Π_i

C_∞v

439

AlN

Aluminum nitride

¹Σ

C_∞v

440

Cyano radical

²Σ

C_∞v

441

CN^-

cyanide anion

¹Σ

C_∞v

442

CN⁺

Cyano cation

¹Σ

C_∞v

443

Carbon monophosphide

²Σ

C_∞v

444

CP^-

carbon monophosphide anion

¹Σ

C_∞v

445

CP⁺

carbon monophosphide cation

³Σ

C_∞v

446

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

447

SiN

Silicon nitride

²Σ

C_∞v

448

SiN^-

silicon mononitride anion

¹Σ

C_∞v

449

SiN⁺

silicon mononitride cation

³Π

C_∞v

450

SiP

Silicon monophosphide

²Π

C_∞v

451

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

452

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

453

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

454

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

455

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

456

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

457

Phosphorus mononitride

¹Σ

C_∞v

458

PN^-

phosphorus nitride anion

²Π

C_∞v

459

PN⁺

phosphorus nitride cation

²Π

C_∞v

460

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

461

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

462

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

463

AsN

Arsenic mononitride

¹Σ

C_∞v

464

As₂

Arsenic diatomic

¹Σ_g

D_∞h

465

HNB

hydrogen nitrogen boron

²Σ

C_∞v

466

HNC

hydrogen isocyanide

¹Σ

C_∞v

467

HCN

Hydrogen cyanide

¹Σ

C_∞v

468

HCN^-

Hydrogen cyanide anion

²A^'

C_s

469

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

470

HNC⁺

hydrogen isocyanide cation

471

HCP

Phosphaethyne

¹Σ

C_∞v

472

NNH

Dinitrogen monohydride

²A^'

C_s

473

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

474

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

475

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

476

LiNH₂

lithium amide

477

HBNH

Boranimine

¹Σ

C_∞v

478

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

479

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

480

HCNH

methyleneazane

²A^'

CS cis

481

HCNH

methyleneazane

²A^'

CS trans

482

N₂H₂

(E)-diazene

¹A_g

C_2h

483

N₂H₂

(Z)-Diazene

¹A₁

C_2v

484

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

485

CH₂NH

Methanimine

¹A^'

C_s

486

CH₂NH⁺

Methanimine cation

487

CHNH₂

aminomethylene

488

CHNH₂⁺

Aminocarbene cation

489

CH₂PH

Phosphaethene

¹A^'

C_s

490

BH₂NH₂

Boranamine

491

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

492

N₂H₄

Hydrazine

¹A

C₂

493

N₂H₄⁺

hydrazine cation

²A_G

C_2h

494

P₂H₄

Diphosphine

¹A

C₂

495

CH₃NH₂

methyl amine

¹A^'

C_s

496

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

497

CH₃PH₂

Methyl phosphine

¹A^'

C_s

498

SiH₃NH₂

Silane, amino

499

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

500

BH₃PH₃

borane phosphine

501

BH₃NH₃

borane ammonia

¹A₁

C_3v

502

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

503

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

504

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

505

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

506

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

507

N₂H₇⁺

ammonia ammonium dimer

508

LiO

lithium oxide

²Σ

C_∞v

509

LiO^-

lithium oxide anion

¹Σ

C_∞v

510

LiO^-

lithium oxide anion

³Σ

C_∞v

511

LiO⁺

lithium oxide cation

³Σ

C_∞v

512

LiO⁺

lithium oxide cation

¹Σ

C_∞v

513

LiS

Lithium monosulfide

²Π

C_∞v

514

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

515

NaO

sodium monoxide

²Σ

C_∞v

516

NaO^-

sodium oxide anion

¹Σ

C_∞v

517

NaO⁺

sodium oxide cation

³Σ

C_∞v

518

Potassium monoxide

²Σ

C_∞v

519

KO⁺

Potassium monoxide cation

³Σ

C_∞v

520

NaS

Sodium sulfide

²Π

C_∞v

521

CuO

Copper Monoxide

²Π

C_∞v

522

BeO

beryllium oxide

¹Σ

C_∞v

523

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

524

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

525

BeS

beryllium sulfide

¹Σ

C_∞v

526

MgO

magnesium oxide

¹Σ⁺

C_∞v

527

MgO^-

magnesium oxide anion

²Σ

C_∞v

528

MgO⁺

magnesium oxide cation

²Π

C_∞v

529

CaO

Calcium monoxide

¹Σ

C_∞v

530

MgS

magnesium sulfide

¹Σ

C_∞v

531

MgS^-

magnesium sulfide anion

²Σ

C_∞v

532

MgS⁺

magnesium sulfide cation

²Π

C_∞v

533

CaS

Calcium sulfide

¹Σ

C_∞v

534

ZnO

zinc monoxide

¹Σ

C_∞v

535

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

536

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

537

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

538

boron monoxide

²Σ

C_∞v

539

BO^-

boron monoxide anion

¹Σ

C_∞v

540

AlO

Aluminum monoxide

²Σ

C_∞v

541

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

542

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

543

boron sulfide

²Σ

C_∞v

544

BS^-

boron monosulfide anion

¹Σ

C_∞v

545

BS⁺

boron monosulfide cation

¹Σ

C_∞v

546

AlS

Aluminum sulfide

²Σ

C_∞v

547

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

548

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

549

ScO

Scandium monoxide

²Σ

C_∞v

550

BO⁺

boron monoxide cation

¹Σ

C_∞v

551

Carbon monoxide

¹Σ

C_∞v

552

Carbon monoxide

³Π

C_∞v

553

CO^-

carbon monoxide anion

²Π

C_∞v

554

CO⁺

carbon monoxide cation

²Σ

C_∞v

555

carbon monosulfide

¹Σ

C_∞v

556

CS^-

carbon monosulfide anion

²Π

C_∞v

557

CS⁺

carbon monosulfide cation

²Σ

C_∞v

558

SiO

Silicon monoxide

¹Σ

C_∞v

559

SiO^-

silicon monoxide anion

²Π

C_∞v

560

SiO⁺

silicon monoxide cation

²Σ

C_∞v

561

SiS

silicon monosulfide

¹Σ

C_∞v

562

SiS^-

silicon monosulfide anion

²Π

C_∞v

563

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

564

TiO

Titanium monoxide

³Δ

C_∞v

565

CSe

Carbon monoselenide

¹Σ

C_∞v

566

CSe^-

Carbon monoselenide anion

²Π

C_∞v

567

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

568

GeO

Germanium monoxide

¹Σ

C_∞v

569

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

570

GeS

Germanium monosulfide

¹Σ

C_∞v

571

SiSe

Silicon Monoselenide

572

SiSe⁺

Silicon Monoselenide cation

573

Nitric oxide

²Π

C_∞v

574

NO^-

nitric oxide anion

³Σ

C_∞v

575

NO^-

nitric oxide anion

¹Δ

C_∞v

576

NO⁺

nitric oxide cation

¹Σ

C_∞v

577

Mononitrogen monosulfide

²Π

C_∞v

578

NS^-

nitrogen sulfide anion

³Σ

C_∞v

579

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

580

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

581

Phosphorus monoxide

²Π

C_∞v

582

PO^-

phosphorus monoxide anion

³Σ

C_∞v

583

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

584

phosphorus sulfide

²Σ

C_∞v

585

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

586

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

587

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

588

Vanadium monoxide

⁴Σ^-

589

AsO

Arsenic monoxide

²Π

C_∞v

590

NSe

Nitrogen monoselenide

²Π

C_∞v

591

AsS

Arsenic monosulfide

²Π

C_∞v

592

PSe

Phosphorus monoselenide

²Π

C_∞v

593

AsSe

Arsenic monoselenide

²Π

C_∞v

594

O₂

Oxygen diatomic

³Σ_g

D_∞h

595

O₂

Oxygen diatomic

¹Δ_g

D_∞h

596

O₂^-

oxygen diatomic anion

²Π

D_∞h

597

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

598

Sulfur monoxide

³Σ

C_∞v

599

Sulfur monoxide

¹Σ

C_∞v

600

SO^-

sulfur monoxide anion

²Π

C_∞v

601

SO⁺

sulfur monoxide cation

²Π

C_∞v

602

S₂

Sulfur diatomic

³Σ_g

D_∞h

603

S₂

Sulfur diatomic

¹Σ

D_∞h

604

S₂^-

sulfur diatomic anion

²Π

D_∞h

605

S₂⁺

sulfur diatomic cation

²Π

D_∞h

606

SeO

Selenium monoxide

³Σ

C_∞v

607

SeO

Selenium monoxide

¹?

C_∞v

608

SeO^-

selenium monoxide anion

²Π

C_∞v

609

SeO⁺

selenium monoxide cation

²Π

C_∞v

610

SeS

Selenium monosulfide

³Σ

C_∞v

611

SeS^-

selenium monosulfide anion

²Π

C_∞v

612

SeS⁺

selenium monosulfide cation

²Π

C_∞v

613

Se₂

Selenium diatomic

³Σ_g

D_∞h

614

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

615

Se₂^-

selenium diatomic anion

²Π

D_∞h

616

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

617

LiOH

lithium hydroxide

¹Σ

C_∞v

618

NaOH

sodium hydroxide

¹Σ

C_∞v

619

KOH

Potassium hydroxide

¹Σ

C_∞v

620

BeOH

beryllium monohydroxide

²A^'

C_s

621

BeOH

beryllium monohydroxide

²Σ

C_∞v

622

MgOH

magnesium hydroxide

²A^'

C_s

623

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

624

HBO

Boron hydride oxide

¹Σ

C_∞v

625

HBS

hydrogen boron sulfide

¹Σ

C_∞v

626

COH

Hydroxymethylidyne

627

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

628

HCO

Formyl radical

²A^'

C_s

629

HCO^-

formyl anion

¹A^'

C_s

630

HCO⁺

Formyl cation

¹Σ

C_∞v

631

HCS

Thioformyl radical

²A^'

C_s

632

HCS^-

Thioformyl anion

¹A^'

C_s

633

HCS^-

Thioformyl anion

³A^"

C_s

634

HCS⁺

Thioformyl cation

¹Σ

C_∞v

635

HNO

Nitrosyl hydride

¹A^'

C_s

636

HNO^-

Nitrosyl hydride anion

²A^"

C_s

637

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

638

NOH

Hydroxyimidogen

³A^"

C_s

639

NOH⁺

O-protonated nitric oxide

²A^'

C_s

640

HNS

Sulfur imide

¹A^'

C_s

641

HO₂

Hydroperoxy radical

²A^"

C_s

642

HO₂^-

Hydroperoxy anion

¹A^'

C_s

643

HO₂⁺

Hydroperoxy cation

³A^"

C_s

644

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

645

HSO⁺

Sulfur Monoxide, S-protonated

646

SOH

Sulfur Hydroxide

647

SOH⁺

Sulfur Monoxide, protonated

648

HS₂

Thiosulfeno radical

²A^"

C_s

649

H₂CO

Formaldehyde

¹A₁

C_2v

650

H₂CO^-

formaldehyde anion

²A^'

C_s

651

H₂CO^-

formaldehyde anion

652

H₂CO⁺

formaldehyde cation

²B₂

C_2v

653

HOCH

hydroxycarbene

¹A^'

CS trans

654

HOCH

hydroxycarbene

¹A^'

CS cis

655

H₂CS

Thioformaldehyde

¹A₁

C_2v

656

H₂CS^-

thioformaldehyde anion

657

H₂CS^-

thioformaldehyde anion

658

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

659

H₂NO

nitroxide

²B₁

C_2v

660

H₂NO

nitroxide

²A^'

C_s

661

H₂O₂

Hydrogen peroxide

¹A

C₂

662

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

663

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

664

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

665

H₂OO

water oxide

666

HOSH

hydrogen thioperoxide

667

H₂S₂

Disulfane

¹A

C₂

668

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

669

CH₂OH

Hydroxymethyl radical

²A

C₁

670

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

671

CH₃O

Methoxy radical

²A^'

C₁

672

CH₃O^-

methoxy anion

¹A₁

C_3v

673

CH₃O⁺

Methoxy cation

³A₁

C_3v

674

CH₃S

thiomethoxy

²A^'

C_3v

675

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

676

NH₂OH

hydroxylamine

¹A^'

C_s

677

NH₂OH⁺

Hydroxylamine cation

678

NH₃O

Ammonia Oxide

¹A₁

C_3v

679

H₂POH

Phosphinous acid

¹A₁^'

CS trans

680

H₂POH

Phosphinous acid

¹A₁^'

CS cis

681

H₃PO

Phosphine oxide

¹A₁

C_3v

682

NH₂SH

Thiohydroxylamine

683

NH₂SH

Thiohydroxylamine

684

NH₃S

sulfidoazane

685

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

686

CH₃OH

Methyl alcohol

¹A^'

C_s

687

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

688

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

689

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

690

CH₃OH⁺

Methyl alcohol cation

²A

C₁

691

CH₃SH

Methanethiol

¹A^'

C_s

692

CH₃SH⁺

Methanethiol cation

²A^"

C_s

693

SiH₃OH

silanol

694

CH₃SeH

Methane selenol

¹A^'

C_s

695

NH₂OH₂⁺

protonated hydroxylamine

696

NH₃OH⁺

N-protonated hydroxylamine

697

H₂OH₂O

water dimer

¹A^'

C_s

698

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

699

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

700

H₂ONH₃

Water Ammonia Dimer

¹A^'

C₁

701

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

702

LiF

lithium fluoride

¹Σ

C_∞v

703

LiCl

lithium chloride

¹Σ

C_∞v

704

LiCl^-

lithium chloride anion

²Σ

C_∞v

705

LiCl⁺

lithium chloride cation

²Π

C_∞v

706

NaF

sodium fluoride

¹Σ

C_∞v

707

NaF^-

sodium fluoride anion

²Σ

C_∞v

708

NaF⁺

sodium fluoride cation

²Σ

C_∞v

709

Potassium Fluoride

¹Σ

C_∞v

710

NaCl

Sodium Chloride

¹Σ

C_∞v

711

NaCl^-

sodium chloride anion

²Σ

C_∞v

712

NaCl⁺

sodium chloride cation

²Π

C_∞v

713

KCl

Potassium Chloride

¹Σ

C_∞v

714

CuF

Copper monofluoride

¹Σ

C_∞v

715

LiBr

Lithium Bromide

¹Σ

C_∞v

716

LiBr^-

lithium bromide anion

²Σ

C_∞v

717

LiBr⁺

lithium bromide cation

²Π

C_∞v

718

CuCl

Copper monochloride

¹Σ

C_∞v

719

NaBr

Sodium Bromide

¹Σ

C_∞v

720

NaBr^-

sodium bromide anion

²Σ

C_∞v

721

NaBr⁺

sodium bromide cation

²Π

C_∞v

722

KBr

Potassium Bromide

¹Σ

C_∞v

723

LiF^-

lithium fluoride anion

²Σ

C_∞v

724

LiF⁺

lithium fluoride cation

²Π

C_∞v

725

BeF

Beryllium monofluoride

²Σ

C_∞v

726

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

727

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

728

BeCl

beryllium monochloride

²Σ

C_∞v

729

MgF

Magnesium monofluoride

²Σ

C_∞v

730

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

731

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

732

CaF

Calcium monofluoride

²Σ

C_∞v

733

MgCl

magnesium monochloride

²Σ

C_∞v

734

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

735

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

736

CaCl

calcium monochloride

²Σ

C_∞v

737

TiCl

Titanium Monochloride

⁴Σ

C_∞v

738

ZnF

Zinc monofluoride

²Σ

C_∞v

739

ZnF^-

Zinc monofluoride anion

¹Σ

C_∞v

740

ZnCl

Zinc monochloride

²Σ

C_∞v

741

CaBr

Calcium monobromide

742

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

743

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

744

Boron monofluoride

¹Σ

C_∞v

745

BF^-

Boron monofluoride anion

²Π

C_∞v

746

BF⁺

Boron monofluoride cation

²Σ

C_∞v

747

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

748

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

749

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

750

BCl

boron monochloride

¹Σ

C_∞v

751

BCl^-

boron monochloride anion

²Π

C_∞v

752

BCl⁺

boron monochloride cation

²Σ

C_∞v

753

AlCl

Aluminum monochloride

¹Σ

C_∞v

754

AlCl^-

aluminum monochloride anion

²Π

C_∞v

755

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

756

ScF

Scandium monofluoride

¹Σ

C_∞v

757

GaF

Gallium monofluoride

¹Σ

C_∞v

758

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

759

AlBr

Aluminum monobromide

760

GaCl

Gallium monochloride

¹Σ_G

C_∞v

761

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

762

Fluoromethylidyne

²Π

C_∞v

763

CF^-

carbon monofluoride anion

³Σ

C_∞v

764

CF^-

carbon monofluoride anion

¹Σ

C_∞v

765

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

766

CCl

carbon monochloride

²Π

C_∞v

767

CCl^-

carbon monochloride anion

³Σ

C_∞v

768

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

769

SiF

silicon monofluoride

²Π

C_∞v

770

SiF^-

silicon monofluoride anion

³Σ

C_∞v

771

SiF^-

silicon monofluoride anion

¹Σ

C_∞v

772

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

773

SiCl

Clorosilylidyne

²Π

C_∞v

774

SiCl^-

silicon monochloride anion

³Σ

C_∞v

775

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

776

CBr

Carbon monobromide

²Π

C_∞v

777

GeF

Germanium monofluoride

²Π

C_∞v

778

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

779

GeCl

Germanium monochloride

²Π

C_∞v

780

GeCl⁺

Germanium monochloride cation

781

SiBr

Silicon monobromide

²Π

C_∞v

782

SiBr⁺

Silicon monobromide cation

783

nitrogen fluoride

³Σ

C_∞v

784

nitrogen fluoride

¹Σ

C_∞v

785

NF^-

nitrogen monofluorine anion

²Π

C_∞v

786

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

787

NCl

nitrogen monochloride

³Σ

C_∞v

788

NCl

nitrogen monochloride

¹Σ

C_∞v

789

NCl^-

nitrogen monochloride anion

²Π

C_∞v

790

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

791

phosphorus monofluoride

³Σ

C_∞v

792

phosphorus monofluoride

¹Δ

C_∞v

793

PF^-

phosphorus monofluoride anion

²Π

C_∞v

794

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

795

PCl

phosphorus chloride

³Σ

C_∞v

796

PCl

phosphorus chloride

¹Σ

C_∞v

797

PCl^-

phosphorus monochloride anion

²Π

C_∞v

798

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

799

AsF

Arsenic monofluoride

³Σ

C_∞v

800

AsF

Arsenic monofluoride

¹Δ

C_∞v

801

AsCl

Arsenic monochloride

³Σ

C_∞v

802

PBr

Phosphorus monobromide

803

Oxygen monofluoride

²Π

C_∞v

804

FO^-

flourine oxide anion

¹Σ

C_∞v

805

FO⁺

fluorine monoxide cation

³Σ

C_∞v

806

ClO

Monochlorine monoxide

²Π

C_∞v

807

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

808

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

809

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

810

Monosulfur monofluoride

²Π

C_∞v

811

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

812

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

813

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

814

SCl

sulfur monochloride

²Π

C_∞v

815

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

816

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

817

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

818

BrO

Bromine monoxide

²Π

C_∞v

819

SeF

Selenium monofluoride

²Π

C_∞v

820

SeCl

Selenium monochloride

²Π

C_∞v

821

BrCl

Bromine monochloride

¹Σ

C_∞v

822

F₂

Fluorine diatomic

¹Σ_g

D_∞h

823

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

824

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

825

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

826

ClF^-

clorine monofluoride anion

²Σ

C_∞v

827

ClF⁺

clorine monofluoride cation

²Π

C_∞v

828

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

829

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

830

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

831

BrF

Bromine monofluoride

¹Σ

C_∞v

832

BrF^-

bromine fluoride anion

²Σ

C_∞v

833

BrF⁺

bromine fluoride cation

²Π

C_∞v

834

BrCl^-

bromine chloride anion

²Σ

C_∞v

835

BrCl⁺

bromine chloride cation

²Π

C_∞v

836

Br₂

Bromine diatomic

¹Σ_g

D_∞h

837

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

838

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

839

HCF

Fluoromethylene

¹A^'

C_s

840

HCF

Fluoromethylene

³A^"

C_s

841

HCCl

Chloromethylene

¹A^'

C_s

842

HCCl

Chloromethylene

³A^"

C_s

843

CHBr

bromomethylene

¹A^'

C_s

844

CHBr

bromomethylene

³A^"

C_s

845

HOF

Hypofluorous acid

¹A^'

C_s

846

DOCl

Hypochlorous acid-d

¹A^'

C_s

847

HOCl

hypochlorous acid

¹A^'

C_s

848

HOCl⁺

hypochlorous acid cation

849

HOBr

Hypobromous acid

¹A^'

C_s

850

F₂H⁺

Fluorine, protonated

¹A^'

C_s

851

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

852

ClFH⁺

Chlorine fluoride, F-protonated

853

FClH⁺

Chlorine fluoride, Cl-protonated

854

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

855

CH₂Br

bromomethyl radical

²A^'

C_s

856

CH₂Br

bromomethyl radical

857

CH₂F

fluoromethyl radical

²A

C_s

858

CH₂F⁺

fluoromethyl cation

859

CH₂Cl⁺

chloromethyl cation

860

CH₂Cl

chloromethyl radical

²A^'

C_s

861

CH₂Cl

chloromethyl radical

²B₁

C_2v

862

NH₂F

monofluoroamine

¹A^'

C_s

863

NH₂Cl

chloramine

¹A^'

C_s

864

H₂F₂

Hydrogen fluoride dimer

¹A_g

C_s

865

CH₃F⁺

methyl fluoride cation

866

CH₃F

Methyl fluoride

¹A₁

C_3v

867

CD₃Cl

methyl chloride d3

¹A₁

C_3v

868

CH₃Cl

Methyl chloride

¹A₁

C_3v

869

SiH₃F

monofluorosilane

¹A₁

C_3v

870

SiH₃Cl

chlorosilane

¹A₁

C₁

871

CH₃Br

methyl bromide

¹A₁

C_3v

872

SiH₃Br

bromosilane

¹A₁

C_3v

873

CH₃ClH⁺

methyl chloride, protonated

874

NH₄Cl

Ammonium chloride

875

LiNe⁺

Lithium Neon cation

876

Ne₂

Neon diatomic

¹Σ_g

D_∞h

877

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

878

Ar₂

Argon diatomic

¹S_g

D_∞h

879

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

880

Li₃

Lithium trimer

²B₂

C_2v

881

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

882

C₃

carbon trimer

¹Σ_g

D_∞h

883

C₃

carbon trimer

¹A₁

C_2v

884

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

885

C₃H₃

cyclopropenyl radical

²A^'

C_s

886

C₃H₃

Propargyl radical

²B₁

C_s

887

C₃H₃^-

Propargyl anion

¹A^'

C_s

888

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

889

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

890

C₃H₄

cyclopropene

¹A₁

C_2v

891

CH₂CCH₂

allene

¹A₁

D_2d

892

CH₃CCH

propyne

¹A^'

C_3v

893

C₃H₅

Allyl radical

²A₂

C_2v

894

C₃H₅⁺

Allyl cation

¹A₁

C_2v

895

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

896

C₃H₆

Cyclopropane

¹A₁^'

D_3h

897

CH₂CHCH₃

Propene

¹A^'

C_s

898

C₃H₇

n-Propyl radical

²A^"

C₁

899

C₃H₇⁺

cyclopropane, protonated

900

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

901

C₃H₈

Propane

¹A₁

C_2v

902

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

903

Si₃H₈

trisilane

904

LiCN

lithium cyanide

¹Σ

C*V LiCN

905

LiCN

lithium cyanide

¹A^'

C_s

906

LiCN

lithium cyanide

¹Σ

C*V LiNC

907

NaCN

Sodium Cyanide

¹Σ

C_∞v

908

NaCN

Sodium Cyanide

¹A

C_s

909

NaCN

Sodium Cyanide

¹Σ

C_∞v

910

KCN

Potassium cyanide

¹Σ

C_∞v

911

KCN

Potassium cyanide

¹Σ

C_∞v

912

KCN

Potassium cyanide

¹A^'

C_s

913

ZnCN

Zinc monocyanide

²Σ

C_∞v

914

ZnNC

Zinc isocyanide

²Σ

C_∞v

915

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

916

NCN

Cyanoimidogen

³Σ_g

D_∞h

917

NCN

Cyanoimidogen

¹Σ_g

D_∞h

918

N₃

azide radical

²Π_g

D_∞h

919

N₃^-

azide anion

¹Σ_G

D_∞h

920

N₃⁺

azide cation

³Σ_g

D_∞h

921

N₃⁺

azide cation

³Σ

C_∞v

922

HCCN

cyanomethylene

³A^"

C_s

923

HCCN

cyanomethylene

³Σ

C_∞v

924

HCCN

cyanomethylene

925

HN₃

hydrogen azide

¹A^'

C_s

926

HN₃⁺

Hydrazoic acid cation

927

HNCNH

diiminomethane

¹A

C₂

928

CH₂N₂

diazirine

¹A₁

C_2v

929

CH₂NN

diazomethane

¹A₁

C_2v

930

NH₂CN

cyanamide

¹A^'

C_s

931

NH₂CN

cyanamide

¹A₁

C_2v

932

HNNNH⁺

1,2-Triazadienium

933

NH₂NN⁺

hydrazoic acid, protonated

934

CH₃CN

Acetonitrile

¹A₁

C_3v

935

CH₃CN^-

acetonitrile anion

²E

C_3v

936

CH₃CN^-

acetonitrile anion

²A^'

C_s

937

CH₃CN⁺

Acetonitrile cation

²E

C_3v

938

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

939

CH₃NC

methyl isocyanide

¹A₁

C_3v

940

CHNCH₂

2H-Azirine

941

CHNHCH

1H-Azirine

942

H₂CCNH

Ethenimine

943

H₂CNCH

methyleneaminomethylene

944

HCCNH₂

Ethynamine

945

HCNCH₂⁺

2H-Azirine cation

946

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

947

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

948

NH₂CNH⁺

cyanamide, cn protonated

949

NH₃CN⁺

cyanamide, amine protonated

950

CH₂CHNH

vinylazine

²A^"

CS cis

951

CH₂CHNH

vinylazine

²A^"

CS trans

952

NHCHNH₂

aminomethanimine

¹A

C₁

953

C₂H₅N

Aziridine

¹A^'

C₁

954

CH₂CHNH₂

aminoethene

¹A

C₁

955

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

956

CH₃CHNH

ethanimine

¹A^'

CS NH up

957

CH₃CHNH

ethanimine

¹A^'

CS NH down

958

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

959

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

960

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

961

CH₃CH₂NH₂

Ethylamine

962

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

963

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

964

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

965

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

966

Li₂O

dilithium oxide

¹Σ_g

D_∞h

967

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

968

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

969

Li₂S

dilithium sulfide

¹A₁

C_2v

970

Na₂O

disodium monoxide

¹Σ_g

Linear

971

Na₂O

disodium monoxide

¹A₁

C_2v

972

Na₂S

Sodium sulfide

973

Na₂S

Sodium sulfide

974

NaO₂

Sodium superoxide

975

CCO

Dicarbon monoxide

³Σ

C_∞v

976

CCO

Dicarbon monoxide

¹Π

C_∞v

977

CNO^-

fulminate

¹Σ

C_∞v

978

NCO

isocyanato radical

²Π

C_∞v

979

NCO^-

cyanate

¹Σ

C_∞v

980

SCN

thiocyanato radical

²Π

C_∞v

981

SCN^-

thiocyanide anion

¹Σ

C_∞v

982

BO₂

Boron dioxide

²A^'

D_∞h

983

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

984

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

985

BO₂⁺

Boron dioxide cation

¹Π_g

D_∞h

986

N₂O

Nitrous oxide

¹Σ

C_∞v

987

N₂O^-

Nitrous oxide anion

²A^'

C_s

988

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

989

NNS

Nitrogen sulfide

¹Σ

C_∞v

990

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

991

CO₂

Carbon dioxide

¹Σ_g

D_∞h

992

CO₂^-

Carbon dioxide anion

²A₁

C_2v

993

CO₂^-

Carbon dioxide anion

²Π_u

D_∞h

994

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

995

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

996

OCS

Carbonyl sulfide

¹Σ

C_∞v

997

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

998

SiO₂

silicon dioxide

¹Σ_g

D_∞h

999

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1000

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1001

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1002

TiO₂

Titanium dioxide

¹A₁

C_2v

1003

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1004

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1005

OCSe

Carbonyl selenide

¹Σ

C_∞v

1006

SCSe

Carbon sulfide selenide

1007

CSe₂

Carbon diselenide

¹A₁

D_∞h

1008

NO₂

Nitrogen dioxide

²A₁

C_2v

1009

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1010

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1011

NSO

sulfinyl amidogen

1012

PO₂

Phosphorus dioxide

²A₁

C_2v

1013

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1014

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1015

SNO

Nitrogen oxide sulfide

1016

AsO₂

Aresenic dioxide

²A₁

C_2v

1017

O₃

Ozone

¹A₁

C_s

1018

O₃^-

Ozone anion

²B₁

C_2v

1019

O₃⁺

Ozone cation

²A₁

C_2v

1020

SO₂

Sulfur dioxide

¹A₁

C_2v

1021

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1022

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1023

SSO

Disulfur monoxide

¹A^'

C_s

1024

S₃

Sulfur trimer

¹A₁

C_2v

1025

S₃

Sulfur trimer

1026

S₃^-

Sulfur trimer anion

²B₁

C_2v

1027

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1028

SeO₂

Selenium dioxide

¹A₁

C_2v

1029

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1030

HCCO

ketenyl radical

²Π

C_∞v

1031

HCCO

ketenyl radical

²A^"

C_s

1032

HCNO

fulminic acid

¹Σ

C_∞v

1033

HCNO

fulminic acid

¹A^'

C_s

1034

HNCO

Isocyanic acid

¹A^'

C_s

1035

HOCN

cyanic acid

¹A^'

C_s

1036

HNCS

Isothiocyanic acid

1037

HNCS

Isothiocyanic acid

1038

HSCN

thiocyanic acid

¹A^'

C_s

1039

HCO₂^-

formate anion

¹A₁

C_2v

1040

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1041

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1042

HCOO

formate neutral radical

²A^'

C_s

1043

HOCO

Hydrocarboxyl radical

¹A^'

cis

1044

HOCO

Hydrocarboxyl radical

¹A^'

trans

1045

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1046

HNO₂

Nitrous acid

¹A^'

C_s

1047

HNO₂⁺

nitrous acid cation

²A^'

C_s

1048

O₃H⁺

protonated ozone

¹A^'

C_s

1049

O₃H⁺

protonated ozone

1050

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1051

C₂H₂O

Oxirene

¹A₁

C_2v

1052

CH₂CO

Ketene

¹A₁

C_2v

1053

CH₂CO⁺

Ketene cation

²B₁

C_2v

1054

HCCOH

ethynol

¹A^'

C_s

1055

CH₂CS

Thioketene

1056

Be(OH)₂

Beryllium hydroxide

1057

Be(OH)₂

Beryllium hydroxide

1058

Be(OH)₂

Beryllium hydroxide

1059

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1060

NH₂NO

Nitrosamide

¹A

C₁

1061

CH₂O₂

Dioxirane

¹A₁

C_2v

1062

H₂COO

Dioxymethyl radical

²A^'

C_s

1063

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1064

HCOOH

Formic acid

¹A^'

C_s

1065

HCOOH

Formic acid

1066

H₂O₃

Hydrogen trioxide

¹A

C₂

1067

HSSSH

trisulfane

¹A

C₂

1068

HSSSH

trisulfane

¹A^'

C_s

1069

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1070

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1071

BH₃CO

Borane carbonyl

¹A₁

C_3v

1072

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1073

CH₂CHO

Vinyloxy radical

²A^"

C_s

1074

CH₂COH⁺

ketene, protonated

1075

CH₃CO

Acetyl radical

²A^'

C_s

1076

CH₃CO^-

Acetyl anion

¹A^'

C_s

1077

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1078

CH₂NOH

formaldoxime

¹A^'

C_s

1079

CH₃NO

nitrosomethane

¹A^'

C_s

1080

CHONH₂

formamide

¹A^'

Planar

1081

CHONH₂

formamide

¹A

Non-Planar

1082

CNOH₃

1,2-oxaziridine

¹A

C₁

1083

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1084

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1085

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1086

CHSNH₂

thioformamide

1087

NHCHSH

Methanimidothioic acid

1088

CH₂OOH

CH2OOH radical

²A

C₁

1089

CH₃OO

methylperoxy radical

²A^"

C_s

1090

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1091

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1092

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1093

C₂H₄O⁺

ethylene oxide cation

1094

CH₂CHOH

ethenol

¹A^'

C_s

1095

CH₃CHO

Acetaldehyde

¹A^'

C_s

1096

CH₃CHO⁺

acetaldehyde cation

1097

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1098

C₂H₄S

Thiirane

¹A₁

C_2v

1099

CH₂CHSH

Ethenethiol

1100

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1101

NH₂CHOH⁺

Formamide, O-protonated

1102

CH₃OOH

Methyl peroxide

¹A

C₁

1103

CH₃SSH

Hydrogen methyl disulfide

1104

HSCH₂SH

Methanedithiol

1105

H₂OH₂CO

water formaldehyde dimer

¹A

C₁

1106

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1107

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1108

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1109

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1110

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1111

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1112

CH₃OCH₂

methoxymethyl radical

²A

C₁

1113

NH₂CH₂OH

aminomethanol

1114

CH₃CH₂OH

Ethanol

¹A^'

C_s

1115

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1116

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1117

CH₃CH₂SH

ethanethiol

¹A

C₁

1118

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1119

CH₃SCH₃⁺

dimethyl sulfide cation

1120

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1121

CH₃OHH₂O

methanol water dimer

¹A^'

C₁

1122

H₂OCH₃OH

water methanol dimer

¹A

C₁

1123

CuF₂

Copper difluoride

²Π_g

D_∞h

1124

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1125

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1126

FCN

Cyanogen fluoride

¹Σ

C_∞v

1127

ClCN

chlorocyanogen

¹Σ

C_∞v

1128

BrCN

Cyanogen bromide

¹Σ

C_∞v

1129

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1130

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1131

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1132

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1133

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1134

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1135

CaBr₂

Calcium dibromide

1136

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1137

FCO

Carbonyl fluoride

²A^'

C_s

1138

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1139

ClCO

carbonyl monochloride

²A^'

C_s

1140

BF₂

Boron difluoride radical

²A₁

C_2v

1141

FNO

Nitrosyl fluoride

¹A^'

C_s

1142

ClNO

Nitrosyl chloride

¹A^'

C_s

1143

FNS

Thionitrosyl fluoride

¹A^'

C_s

1144

FSN

Thiazyl fluoride

¹A^'

C_s

1145

OPCl

Phosphorus oxychloride

1146

BrNO

Nitrosyl bromide

¹A^'

C_s

1147

CF₂

Difluoromethylene

¹A₁

D_∞h

1148

CF₂

Difluoromethylene

³B₁

C_2v

1149

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1150

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1151

CFCl

chlorofluoromethylene

¹A^'

C_s

1152

SiF₂

Silicon difluoride

¹A₁

C_2v

1153

SiF₂

Silicon difluoride

³B₁

C_2v

1154

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1155

CCl₂

dichloromethylene

¹A₁

C_2v

1156

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1157

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1158

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1159

GeCl₂

Germanium dichloride

¹A₁

C_2v

1160

CBr₂

dibromomethylene

¹A₁

C_2v

1161

CBr₂

dibromomethylene

³B₁

C_2v

1162

FOO

Dioxygen monofluoride radical

²A^"

C_s

1163

ClOO

chloroperoxy radical

²A^"

C_s

1164

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1165

OClO

Chlorine dioxide

²B₁

D_∞h

1166

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1167

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1168

ClSO

Sulfur chloride oxide

²A^"

C_s

1169

ClS₂

Sulfur chloride

²A^"

C_s

1170

BrOO

Bromine dioxide

1171

OBrO

Bromine dioxide radical

²B₁

C_2v

1172

NF₂

Difluoroamino radical

²B₁

C_2v

1173

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1174

PF₂

Phosphorus difluoride

1175

FClO

chlorosyl fluoride

¹A^'

C_s

1176

F₂O

Difluorine monoxide

¹A₁

C_2v

1177

ClOF

Chlorine hypofluorite

¹A^'

C_s

1178

SF₂

sulfur difluoride

¹A₁

C_2v

1179

SF₂^-

sulfur difluoride anion

²A^'

C_s

1180

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1181

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1182

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1183

SCl₂

Sulfur dichloride

¹A₁

C_2v

1184

BrOCl

Bromine hypochlorite

¹A^'

C_s

1185

BrOBr

Bromine oxide

¹A₁

C_2v

1186

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1187

F₃^-

trifluoride anion

¹Σ

C_∞v

1188

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1189

SFCl

Sulfur chloride fluoride

1190

HCCF

Fluoroacetylene

¹Σ

C_∞v

1191

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1192

HCCCl

Chloroacetylene

¹Σ

C_∞v

1193

HCCBr

bromoacetylene

¹Σ

C_∞v

1194

HFCO

formyl fluoride

¹A^'

C_s

1195

HFCO⁺

formyl fluoride cation

²A^'

C_s

1196

COHCl

Formyl chloride

¹A^'

C_s

1197

COHBr

Formyl bromide

¹A^'

C_s

1198

BHF₂

Difluoroborane

¹A₁

C_2v

1199

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1200

CHCl₂

dichloromethyl radical

²B₁

C_2v

1201

CHCl₂

dichloromethyl radical

²A^'

C_s

1202

CHF₂

difluoromethyl radical

²A

C_s

1203

CHF₂⁺

difluoromethyl cation

1204

CHFCl

Chlorofluoromethyl radical

1205

CHFCl⁺

Chlorofluoromethyl cation

1206

CHCl₂⁺

dichloromethyl cation

1207

CHBr₂

dibromomethyl radical

1208

HOClO

Chlorous acid

¹A

C₁

1209

HOClO

Chlorous acid

¹A^'

C_s

1210

NHF₂

difluoramine

1211

NHCl₂

dichloroamine

1212

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1213

CH₂FCl

fluorochloromethane

¹A^'

C_s

1214

SiH₂F₂

difluorosilane

1215

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1216

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1217

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1218

CH₂Br₂

dibromomethane

¹A₁

C_2v

1219

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1220

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1221

CH₂CHF⁺

fluoroethene cation

²A^"

C_s

1222

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1223

C₂H₃Br

vinyl bromide

¹A^'

C_s

1224

CH₂FOH

fluoromethanol

1225

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1226

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1227

CHClCH₃

1-chloroethyl radical

²A

C₁

1228

C₂H₅F

fluoroethane

¹A^'

C_s

1229

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1230

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1231

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1232

C₄

Carbon tetramer

³Σ_g

D_∞h

1233

C₄

Carbon tetramer

1234

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1235

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1236

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1237

C₄H₂⁺

diacetlyene cation

1238

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1239

C₄H₄

cyclobutadiene

¹A_g

D_2h

1240

C₄H₄

cyclobutadiene

¹A_1g

D_4h

1241

C₄H₄

Tetrahedrane

1242

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1243

C₄H₆

1-Methylcyclopropene

¹A

C₁

1244

C₄H₆

Cyclobutene

¹A₁

C_2v

1245

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1246

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1247

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1248

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1249

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1250

C₄H₈

methylcyclopropane

¹A^'

C_s

1251

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1252

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1253

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1254

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1255

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1256

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1257

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1258

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1259

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1260

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1261

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1262

SiH(CH₃)₃

trimethylsilane

¹A₁

C_3v

1263

Li₃N

trilithium nitride

¹A^'

D_3h

1264

Li₃N

trilithium nitride

¹A₁

C_3v

1265

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1266

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1267

P₄

Phosphorus tetramer

¹A₁

T_d

1268

As₄

Arsenic tetramer

¹A₁

T_d

1269

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1270

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1271

H₂CNCN

cyanamide, methylene

1272

HNCCNH

Ethenediimine

1273

C₃H₃N

acrylonitrile

¹A^'

C_s

1274

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1275

CH₃N₃

methyl azide

¹A^'

C_s

1276

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1277

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1278

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1279

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1280

CH₅N₃

Guanidine

¹A

C₁

1281

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1282

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1283

H₂NCHCHNH₂

diaminoethylene

1284

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1285

CH₆N₃⁺

guanidinium

¹A₁

D₃

1286

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1287

CH₇N₃

triaminomethane

1288

C₄H₈

cyclobutane

¹A₁

D_2d

1289

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1290

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1291

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1292

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1293

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1294

N(SiH₃)₃

trisilylamine

1295

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1296

(CH₃)₃NH⁺

protonated trimethyl amine

1297

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1298

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1299

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1300

ONNO

NO dimer

¹A_g

trans C2H

1301

ONNO

NO dimer

¹A₁

cis C2V

1302

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1303

CO₃^--

carbonate

¹A₁^'

D_3h

1304

CS₃^--

Carbonotrithioate

1305

NO₃

Nitrogen trioxide

²A₁^'

all bonds equal

1306

NO₃

Nitrogen trioxide

²B₂

one long, two short

1307

NO₃^-

nitrate anion

¹A₁^'

D_3h

1308

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1309

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1310

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1311

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1312

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1313

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1314

SeO₃

selenium trioxide

¹A₁^'

D_3h

1315

S₄

Sulfur tetramer

1316

S₄

Sulfur tetramer

1317

S₄

Sulfur tetramer

1318

HCO₃^-

bicarbonate anion

¹A^'

C_s

1319

HNO₃

Nitric acid

¹A^'

C_s

1320

HSO₃

Hydroxysulfonyl radical

²A

C₁

1321

NH₂NO₂

nitramide

¹A^'

C_s

1322

C₃H₂O

Propadienal

1323

C₃H₂O

Propadienal

1324

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1325

H₂CO₃

Carbonic acid

¹A₁

C_2v

1326

H₂CO₃

Carbonic acid

1327

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1328

H₂SO₃

Sulfurous acid

¹A^'

C_s

1329

CH₃NCO

methylisocyante

1330

HOCH₂CN

cyanomethanol

1331

CH₃COO^-

acetate anion

¹A^'

eclipsed

1332

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1333

CH₃ONO

Methyl nitrite

¹A^'

C₁

1334

NH₂COOH

Carbamic acid

¹A^'

C_s

1335

NH₂COOH

Carbamic acid

¹A

C₁

1336

H₃BO₃

Boric acid

¹A^'

C_3h

1337

H₃AlO₃

Aluminum hydroxide

1338

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1339

C₃H₄O

2-Propyn-1-ol

¹A^'

C_s

1340

C₃H₄O

allenol

¹A^'

C_s

1341

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1342

C₃H₄O

Methylketene

¹A^'

C_s

1343

CH₂CHCHO

Acrolein

¹A^'

C_s

1344

NH₂CONH₂

Urea

¹A

C₂

1345

NH₂CONH₂

Urea

¹A^'

C_s

1346

NH₂CONH₂

Urea

¹A₁

C_2v

1347

NH₂CONH₂⁺

Urea cation

²A₂

C₂

1348

NH₂CSNH₂

Thiourea

¹A

C₂

1349

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1350

CH₃COOH

Acetic acid

¹A^'

C_s

1351

CH₃OCHO

methyl formate

¹A^'

C_s

1352

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1353

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1354

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1355

H₂OHCOOH

Water formic acid dimer 1

¹A

C₁

1356

H₂OHCOOH

Water formic acid dimer 2

¹A

C₁

1357

HCOOHH₂O

Formic acid water dimer

¹A

C₁

1358

HOCH₂OOH

hydroxy methyl peroxide

¹A

C₁

1359

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1360

CH₂C(OH)NH₂

1-amino vinyl alchohol

1361

CH₃C(OH)=NH

Ethaninidic acid

1362

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1363

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1364

CH₃CONH₂

Acetamide

¹A^'

C₁

1365

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1366

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1367

CH₃CSNH₂

Ethanethioamide

1368

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1369

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1370

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1371

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1372

C₃H₅OH

Cyclopropanol

¹A

C₁

1373

C₃H₆O

2-Propen-1-ol

¹A

C₁

1374

C₃H₆O

Acetone enol

¹A^'

C_s

1375

C₃H₆O

Oxetane

¹A₁

C_2v

1376

C₃H₆O

Oxetane

¹A^'

C_s

1377

C₃H₆O

Propylene oxide

¹A

C₁

1378

CH₃CH₂CHO

Propanal

¹A^'

C_s

1379

CH₃COCH₃

Acetone

¹A₁

C_2v

1380

CH₃COCH₃

Acetone

³A^"

C_s

1381

C₃H₆S

Thietane

¹A^'

C_s

1382

C₃H₆S

Thiirane, methyl-

¹A

C₁

1383

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1384

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1385

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1386

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1387

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1388

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1389

C₃H₇OH

1-Propanol

¹A^'

C_s

1390

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1391

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1392

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1393

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1394

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1395

H₂OCH₃OCH₃

water dimethylether dimer

¹A

C₁

1396

Li₂F₂

Lithium fluoride dimer

1397

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1398

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1399

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1400

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1401

FNO₂

Nitryl fluoride

¹A₁

C_2v

1402

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1403

ClNO₂

Nitryl chloride

¹A₁

C_2v

1404

ClONO

chlorine nitrite

¹A^'

CS cis

1405

BrONO

Bromine nitrite

¹A^'

CS cis

1406

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1407

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1408

CF₂O

Carbonic difluoride

¹A₁

C_2v

1409

CF₂O⁺

Carbonic difluoride cation

1410

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1411

CCl₂O

Phosgene

¹A₁

C_2v

1412

COBr₂

Carbonic dibromide

¹A₁

C_2v

1413

BF₃

Borane, trifluoro-

¹A^'

D_3h

1414

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1415

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1416

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1417

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1418

BF₃⁺

boron trifluoride cation

1419

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1420

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1421

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1422

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1423

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1424

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1425

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1426

BBr₃

Boron tribromide

¹A₁^'

D_3h

1427

ClO₃^-

chlorate anion

¹A₁

C_3v

1428

CF₃

Trifluoromethyl radical

²A₁

C_3v

1429

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1430

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1431

CF₂Cl

difluorochloromethyl radical

1432

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1433

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1434

CFCl₂

dichlorofluoromethyl radical

1435

CCl₃

Trichloromethyl radical

²A₁

C₃

1436

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1437

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1438

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1439

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1440

CBr₃

tribromomethyl radical

1441

FOOF

Perfluoroperoxide

¹A

C₂

1442

ClO₂F

Chloryl fluoride

¹A^'

C_s

1443

F₂SO

Thionyl Fluoride

¹A^'

C_s

1444

ClOOCl

Dichlorine dioxide

¹A

C₂

1445

FSSF

Difluorodisulfane

¹A

C₂

1446

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1447

SOCl₂

thionyl chloride

¹A^'

C_s

1448

SSCl₂

Thiothionyl chloride

1449

SeOCl₂

selenium oxychloride

¹A^'

C_s

1450

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1451

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1452

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1453

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1454

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1455

NCl₃

nitrogen trichloride

¹A₁

C_3v

1456

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1457

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1458

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1459

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1460

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1461

ClSSCl

Disulfur dichloride

¹A

C₂

1462

SF₃

Sulfur trifluoride

²A^'

C_s

1463

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1464

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1465

BrF₃

Bromine trifluoride

¹A₁

C_2v

1466

HClO₃

Chloric Acid

¹A^'

C_s

1467

HClO₃

Chloric Acid

¹A

C₁

1468

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1469

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1470

SiHF₃

trifluorosilane

1471

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1472

CDCl₃

trichloromethane-d

¹A₁

C_3v

1473

CHCl₃

Chloroform

¹A₁

C_3v

1474

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1475

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1476

CHFClBr

fluorochlorobromomethane

¹A

C₁

1477

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1478

CHBr₂F

dibromofluoromethane

1479

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1480

CHBr₃

bromoform

¹A₁

C_3v

1481

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1482

AsF₃H⁺

Arsenic trifluoride, protonated

1483

C₂H₂F₂

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

¹A_g

C_2h

1484

C₂H₂F₂

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

¹A₁

C_2v

1485

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1486

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1487

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1488

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1489

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1490

CHClCHCl

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

¹A_g

C_2h

1491

CHClCHCl

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

¹A₁

C_2v

1492

CHBrCHBr

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

1493

CHBrCHBr

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

1494

CH₃COF

Acetyl fluoride

¹A^'

NULL

1495

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1496

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1497

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1498

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1499

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1500

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1501

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1502

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1503

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1504

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1505

CH₂CHCH₂F

Allyl Fluoride

1506

CH₃CHCHF

trans-1-Fluoro-1-propene

1507

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1508

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1509

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1510

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1511

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1512

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1513

CH₂FCH₂CH₃

1-Fluoropropane

1514

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1515

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1516

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1517

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1518

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1519

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1520

B₅H₉

pentaborane9

1521

C₅H₄

pentatetraene

1522

C₅H₅

cyclopentadienyl radical

²E₁^"

D_5h

1523

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1524

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1525

C₅H₆

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

¹A^'

C_s

1526

C₅H₆

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

¹A^'

C_s

1527

C₅H₆

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

¹A^'

C_s

1528

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1529

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1530

C₅H₆

Propellane

¹A₁

D_3h

1531

C₅H₇

1,3-pentadienyl radical

²B₁

C_2v

1532

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1533

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1534

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1535

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1536

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1537

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1538

C₅H₈

1,4-Pentadiene

¹A

C₂

1539

C₅H₈

1-pentyne

¹A^'

C_s

1540

C₅H₈

2,3-Pentadiene

¹A

C₁

1541

C₅H₈

Bicyclo[1.1.1]pentane

1542

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1543

C₅H₈

Cyclopentene

¹A^'

C_s

1544

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1545

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1546

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1547

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1548

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1549

C₅H₁₀

Cyclopentane

¹A

C₁

1550

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1551

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1552

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1553

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1554

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1555

C₅H₁₂

Pentane

¹A₁

C_2v

1556

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1557

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1558

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1559

C₃H₂N₂

Malononitrile

¹A₁

C_s

1560

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1561

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1562

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1563

C₄H₄N

pyrrolide radical

²A₂

C_2v

1564

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1565

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1566

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1567

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1568

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1569

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1570

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1571

C₄H₅N

2H-pyrrole

¹A^'

C_s

1572

C₄H₅N

3H-pyrrole

¹A^'

C_s

1573

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1574

C₄H₅N

Pyrrole

¹A₁

C_2v

1575

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1576

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1577

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1578

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1579

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1580

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1581

C₅H₈

Spiropentane

¹A₁

D_2d

1582

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1583

C₄H₉N

Pyrrolidine

¹A^'

C_s

1584

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1585

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

¹A

C₁

1586

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1587

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1588

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1589

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1590

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1591

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1592

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1593

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1594

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1595

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1596

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1597

PO₄^---

phosphate

¹A₁

T_d

1598

SO₄^--

sulfate

¹A₁

T_d

1599

HOONO₂

peroxy nitric acid

¹A

C₁

1600

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1601

CHOCOOH

oxo acetic acid

¹A^'

C_s

1602

CHOOCHO

diformyl ether

1603

H₂SO₄

Sulfuric acid

¹A

C₁

1604

H₂SeO₄

Selenic acid

¹A

C₂

1605

C₃H₃NO

Isoxazole

¹A^'

C_s

1606

C₃H₃NO

Oxazole

¹A^'

C_s

1607

CH₃C(O)OO

acetyl peroxy radical

¹A^'

C_s

1608

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1609

H₃PO₄

Phosphoric Acid

¹A

C₃

1610

C₄H₄O

Furan

¹A₁

C₂

1611

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1612

C₄H₄S

Thiophene

¹A₁

C_2v

1613

C₄H₄Se

selenophene

1614

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1615

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1616

C₃H₄O₂

propanedial

¹A

C₁

1617

C₃H₄O₂

propenalol

¹A^'

C_s

1618

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1619

C₂H₄O₃

trioxolane124

¹A

C₂

1620

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1621

CH₂CHCONH₂

Acrylamide

¹A

C_s

1622

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1623

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1624

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1625

H₂NCH₂COOH

Glycine

¹A^'

C_s

1626

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1627

C₄H₆O

cis-2-butenal

¹A

C_s

1628

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1629

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1630

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1631

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1632

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1633

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1634

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1635

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1636

CH₂CHSCHCH₂

Divinyl sulfide

1637

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1638

C₃H₆O₂

1,3-Dioxolane

¹A

C₂

1639

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1640

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1641

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1642

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1643

C₃H₇NO

dimethylformamide

¹A^'

C_s

1644

C₃H₇NO

dimethylformamide

¹A

C₁

1645

C₃H₇NO

dimethylformamide

¹A^'

CS methyls geared

1646

C₃H₇NO

Propanamide

¹A^'

C₁

1647

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1648

C₄H₈O

Cyclobutanol

¹A^'

C₁

1649

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1650

CH₃COCH₂CH₃

2-Butanone

¹A^'

C_s

1651

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1652

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1653

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1654

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1655

C₃H₈O₂

1,3-Propanediol

¹A

C₁

1656

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1657

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

1658

C₃H₈O₂

Methane, dimethoxy-

¹A₁

C_2v

1659

C₃H₈O₂

Propylene glycol

¹A

C₁

1660

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1661

C₄H₁₀O

1-Butanol

¹A^'

C_s

1662

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1663

C₄H₁₀O

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

¹A

C₁

1664

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A^'

C_s

1665

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1666

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1667

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1668

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1669

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1670

C₄H₉SH

1-Butanethiol

1671

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1672

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1673

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1674

FNO₃

Fluorine nitrate

¹A^'

C_s

1675

ClONO₂

Chlorine nitrate

¹A^'

C_s

1676

BrONO₂

Bromine nitrate

¹A^'

C_s

1677

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1678

ClO₄^-

perchlorate anion

¹A₁

T_d

1679

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1680

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1681

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1682

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1683

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1684

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1685

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1686

CF₄

Carbon tetrafluoride

¹A₁

T_d

1687

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1688

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1689

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1690

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1691

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1692

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1693

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1694

CCl₄

Carbon tetrachloride

¹A₁

T_d

1695

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1696

CBrCl₂F

bromodichlorofluoromethane

1697

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1698

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1699

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1700

CBr₂ClF

dibromochlorofluoromethane

1701

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1702

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1703

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1704

CBr₄

Carbon tetrabromide

¹A₁

T_d

1705

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1706

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1707

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1708

SeF₄

Selenium tetrafluoride

1709

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1710

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1711

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1712

CHBrCF₂

1-Bromo-2,2-difluoroethylene

¹A^'

C_s

1713

HClO₄

perchloric acid

¹A

C_s

1714

HSO₃F

Fluorosulfonic acid

¹A

C₁

1715

CF₃OH

trifluoromethanol

¹A^'

C_s

1716

CH₂ClCCCl

1,3-dichloropropyne

1717

CHCl₂CCH

3,3-dichloropropyne

1718

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1719

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1720

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1721

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1722

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1723

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

¹A^'

C_s

1724

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1725

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1726

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1727

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1728

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1729

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1730

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1731

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1732

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1733

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1734

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1735

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1736

CH₃CClCHCH₃

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

¹A^'

C_s

1737

CH₃CClCHCH₃

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

¹A^'

C_s

1738

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1739

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1740

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1741

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1742

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1743

C₂H₂N₂O

Furazan

1744

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1745

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1746

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1747

C₆H₄

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

¹A_g

C_s

1748

C₆H₄

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

¹A₁

C_2v

1749

C₆H₄

Benzyne

¹A₁

C_2v

1750

C₆H₅

phenyl

²A₁

C_2v

1751

C₆H₆

Prismane

1752

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1753

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1754

C₆H₆

Benzene

¹A_1g

D_6h

1755

C₆H₆

Benzvalene

¹A₁

C_2v

1756

C₆H₆

Dewar Benzene

1757

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1758

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1759

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1760

C₆H₈

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

¹A_g

C_s

1761

C₆H₈

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

¹A^'

C_2h

1762

C₆H₈

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

¹A₁

C_2v

1763

C₆H₈

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

¹A₁

C_2v

1764

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1765

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1766

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1767

C₆H₈

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

¹A_g

D_2h

1768

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1769

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1770

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1771

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1772

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1773

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1774

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1775

C₆H₁₀

1-Hexyne

¹A^'

C_s

1776

C₆H₁₀

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

¹A_g

C_2h

1777

C₆H₁₀

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

¹A^'

C_s

1778

C₆H₁₀

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

¹A^'

C_s

1779

C₆H₁₀

2-Hexyne

¹A^'

C₁

1780

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1781

C₆H₁₀

cyclohexene

¹A

C₂

1782

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1783

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1784

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1785

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1786

C₆H₁₂

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

¹A

C_s

1787

C₆H₁₂

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

¹A_g

C_2h

1788

C₆H₁₂

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

¹A^'

C_s

1789

C₆H₁₂

(E)-2-Hexene

¹A^'

C_s

1790

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1791

C₆H₁₂

(E)-2-Hexene

¹A^'

C_s

1792

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1793

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1794

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1795

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1796

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1797

C₆H₁₂

3-methylenepentane

¹A

C₁

1798

C₆H₁₂

cis-1,2-dimethylcyclobutane

¹A^'

C_s

1799

C₆H₁₂

cis-1,3-dimethylcyclobutane

¹A₁

C_2v

1800

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1801

C₆H₁₂

Cyclohexane

¹A

twist boat

1802

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1803

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1804

C₆H₁₂

hex-1-ene

¹A^'

C_s

1805

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1806

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1807

C₆H₁₄

Hexane

¹A_g

C_2h

1808

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1809

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1810

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1811

N₃P₃

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

1812

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1813

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1814

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1815

CH₃N₅

5-Aminotetrazole

¹A

C₁

1816

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1817

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1818

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1819

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1820

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1821

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1822

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1823

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1824

C₅H₅N

Pyridine

¹A₁

C_2v

1825

B₃N₃H₆

borazine

¹A₁^'

D_3h

1826

C₆H₆

Fulvene

¹A₁

C_2v

1827

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1828

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1829

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1830

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1831

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1832

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1833

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1834

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1835

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1836

C₅H₉N

Pentanenitrile

¹A^'

C_s

1837

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1838

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1839

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1840

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1841

C₅H₁₁N

Piperidine

¹A^'

NH axial

1842

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1843

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1844

C₂O₄^--

oxalate anion

¹A_g

D_2h

1845

C₂O₄^--

oxalate anion

¹A₁

D_2d

1846

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1847

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1848

C₃H₂O₃

vinylene carbonate

1849

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1850

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1851

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1852

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1853

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1854

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1855

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1856

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1857

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1858

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1859

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1860

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1861

C₄H₅NS

4-Methylthiazole

¹A

C₁

1862

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1863

C₅H₆O

2H-Pyran

1864

C₅H₆O

2-methylfuran

¹A

C₁

1865

C₅H₆O

2-methylfuran

¹A^'

C_s

1866

C₅H₆O

3-Methylfuran

¹A^'

C_s

1867

C₅H₆O

Pentadienal

1868

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1869

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1870

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1871

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1872

C₄H₆O₂

2,3-Butanedione

¹A

C₂

1873

C₄H₆O₂

2,3-Butanedione

¹A_g

C_i

1874

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1875

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1876

C₄H₆OS

2,3-dihydrothiophene-2-ol

¹A

C₁

1877

C₄H₆OS

2,5-dihydrothiophene-3-ol

¹A

C₁

1878

C₄H₆OS

4,5-dihydrothiophene-2-ol

¹A

C₁

1879

C₄H₆OS

4,5-dihydrothiophene-3-ol

¹A

C₁

1880

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1881

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1882

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1883

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1884

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1885

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1886

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1887

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1888

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1889

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1890

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1891

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1892

C₄H₇NO

Methacrylamide

¹A

C₁

1893

C₄H₇NO

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

¹A^'

C₁

1894

HCONH₂CN₂H₄

formamide aminomethanimine dimer

¹A

C₁

1895

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1896

C₃H₇ONO

Propyl nitrite

¹A

C₁

1897

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1898

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1899

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1900

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1901

NH₂COOC₂H₅

Urethane

¹A

C₁

1902

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1903

C₅H₈O

Cyclopentanone

¹A

C₂

1904

C₅H₈O

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

¹A

C₁

1905

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1906

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1907

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1908

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1909

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1910

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1911

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1912

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1913

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1914

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1915

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1916

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1917

C₄H₉NO

Butanamide

¹A

C₁

1918

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1919

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1920

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1921

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1922

C₅H₁₀O

2-Pentanone

¹A^'

C_s

1923

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1924

C₅H₁₀O

Cyclopentanol

¹A

C₁

1925

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1926

C₅H₁₀O

Pentanal

¹A^'

C₁

1927

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1928

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1929

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1930

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1931

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1932

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1933

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1934

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1935

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1936

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

1937

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1938

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

1939

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

1940

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

1941

C₅H₁₂O

1-Pentanol

¹A^'

C_s

1942

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

1943

C₅H₁₂O

2-Pentanol

¹A

C₁

1944

C₅H₁₂O

3-Pentanol

¹A

C₁

1945

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

1946

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

1947

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

1948

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

1949

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

1950

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

1951

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

1952

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

1953

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

1954

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

1955

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

1956

C₅H₁₂S

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

¹A^'

C₁

1957

C₄F₂

difluorobutadiyne

1958

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1959

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

1960

B₂F₄

Diboron tetrafluoride

¹A₁

D_2d

1961

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1962

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

1963

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1964

CFClCClF

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

¹A_G

C_2h

1965

CFClCFCl

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

¹A₁

C_2v

1966

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

1967

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1968

SiF₅^-

silicon pentafluoride anion

1969

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1970

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1971

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1972

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

1973

SF₅

Sulfur pentafluoride

²A₁

C_4v

1974

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1975

BrF₅

bromine pentafluoride

¹A₁

C_4v

1976

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1977

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1978

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1979

CHFClCHClF

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

¹A_G

C_i

1980

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1981

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1982

CHFClCHFCl

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

¹A

C₂

1983

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1984

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1985

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1986

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1987

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

1988

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

1989

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

1990

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

1991

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

1992

C₄H₈Cl₂

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

¹A_g

C_i

1993

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

1994

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

1995

C₄H₈O₂

Butanoic acid

¹A

C₁

1996

C₆H₅CH₂

benzyl radical

²B₁

C_s

1997

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1998

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1999

C₆H₅CH₃

toluene

¹A^'

C_s

2000

C₇H₈

Norbornadiene

¹A₁

C_2v

2001

C₇H₁₂

Norbornane

¹A₁

C_2v

2002

C₇H₁₆

2-methylhexane

¹A

C₁

2003

C₇H₁₆

3-methylhexane

¹A

C₁

2004

C₇H₁₆

3-methylhexane

2005

C₇H₁₆

heptane

¹A₁

C_2v

2006

CH(CN)₃

tricyanomethane

2007

C₆H₅NH₂

aniline

¹A^'

C_s

2008

N₂O₅

Dinitrogen pentoxide

¹A^'

C_s

2009

N₂O₅

Dinitrogen pentoxide

C₂

2010

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

2011

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

2012

C₅H₄O₂

furfural

¹A^'

OCCO cis

2013

C₅H₄O₂

furfural

¹A^'

OCCO trans

2014

C₆H₅O

phenoxy radical

²B₁

C_2v

2015

C₅H₅NO

2(1H)-Pyridinone

¹A^'

C_s

2016

C₅H₅NO

2(3H)-Pyridinone

¹A

C_s

2017

C₅H₅NO

2(5H)-Pyridinone

¹A^'

C_s

2018

C₅H₅NO

2-Pyridinol

¹A^'

C_s

2019

C₅H₅NO

3(2H)-Pyridinone

¹A^'

C_s

2020

C₅H₅NO

3(4H)-Pyridinone

¹A^'

C₁

2021

C₅H₅NO

3(6H)-Pyridinone

¹A^'

C_s

2022

C₅H₅NO

3-Pyridinol

¹A^'

C_s

2023

C₅H₅NO

4(1H)-Pryidinone

¹A^'

C_s

2024

C₅H₅NO

4(3H)-Pryidinone

¹A^'

C_s

2025

C₅H₅NO

4-Pyridinol

¹A^'

C_s

2026

C₆H₅OH

phenol

¹A^'

C_s

2027

C₆H₆O

2,4-Cyclohexadienone

¹A

C_s

2028

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

2029

C₅H₈O₂

Acetylacetone

¹A

C₂

2030

C₆H₁₀O

cyclohexanone

¹A^'

C_s

2031

C₆H₁₂O

Oxepane

2032

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

2033

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

2034

F₂CCCF₂

tetrafluoroallene

2035

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

2036

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

2037

CF₃COCl

trifluoroacetyl chloride

¹A^'

C_s

2038

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

2039

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

2040

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

2041

SeF₆

Selenium hexafluoride

¹A_1G

O_h

2042

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

2043

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

2044

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

¹A

C₁

2045

CF₃CHCl₂

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

¹A^'

C_s

2046

C₆H₅F

Fluorobenzene

¹A₁

C_2v

2047

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2048

C₆H₅Br

bromobenzene

¹A₁

C_2v

2049

C₈H₆

Calicene

¹A₁

C_2v

2050

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

2051

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

2052

C₈H₆

Pentalene

¹A_g

C_2h

2053

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2054

C₈H₈

cubane

¹A_1G

O_h

2055

C₈H₈

cyclooctatetraene

¹A₁

D_2d

2056

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

2057

CH₃C₆H₄CH₃

meta-xylene

¹A^'

C_s

2058

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

2059

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

2060

C₈H₁₆

cyclooctane

¹A₁

D_4d

2061

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

2062

C₈H₁₈

Octane

¹A_G

C_2h

2063

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2064

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

2065

S₄N₄

Tetrasulfur tetranitride

2066

S₈

Octasulfur

¹A₁

D_4d

2067

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2068

C₄H₄N₂O₂

Uracil

¹A^'

C_s

2069

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2070

C₆H₅OCH₃

Anisole

¹A^'

C_s

2071

C₅H₉NO₂

Proline

¹A

C₁

2072

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

2073

C₆H₁₂O₂

Hexanoic acid

2074

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2075

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

2076

CF₂ClCF₂Cl

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

¹A_g

C_2h

2077

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

¹A^'

C_s

2078

CF₂ClCFCl₂

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

¹A

C₁

2079

CF₂ClCFCl₂

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

2080

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2081

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2082

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2083

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2084

C₆H₄Cl₂

1,4-dichlorobenzene

2085

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2086

C₉H₈

Indene

¹A^'

C_s

2087

C₉H₈

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

¹A₁

D_2d

2088

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2089

C(CN)₄

tetracyanomethane

¹A₁

T_d

2090

C₅H₄N₄

purine

¹A

C_s

2091

C₈H₇N

Indole

¹A^'

C_s

2092

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2093

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

2094

C₆H₅COOH

benzoic acid

¹A^'

C_s

2095

CH₃COC₆H₅

acetophenone

¹A

C₁

2096

CH₃COC₆H₅

acetophenone

¹A^'

C_s

2097

C₃Cl₃N₃

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

¹A₁^'

D_3h

2098

C₃F₆

hexafluoropropene

2099

C₈H₁₈O

1-Octanol

2100

C₁₀H₈

Azulene

¹A₁

C_2v

2101

C₁₀H₈

naphthalene

¹A_g

D_2h

2102

C₁₀H₁₆

adamantane

¹A₁

T_d

2103

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2104

C₆N₄^-

tetracyanoethylene anion

²B_2G

D_2h

2105

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2106

C₄F₆

perfluorobutadiene

¹A

C₂

2107

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2108

C₃F₈

perfluoropropane

¹A₁

C_2v

2109

Fe(C₅H₅)₂

ferrocene

¹A₁^'

D_5h

2110

C₁₂H₈

Acenaphthylene

¹A₁

C_2v

2111

C₁₂H₈

biphenylene

¹A_g

D_2h

2112

C₁₂H₁₀

biphenyl

¹A

D₂

2113

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

2114

S₂F₁₀

disulphur decafluoride

2115

C₁₄H₁₀

Anthracene

¹A_g

D_2h

2116

C₁₄H₁₀

Phenanthrene

¹A₁

C_2v

2117

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2118

C₁₆H₁₀

Pyrene

¹A_g

D_2h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	H⁺	Hydrogen atom cation	h+
4	CaH⁺	Calcium monohydride cation	cah+
5	Ga⁺	Gallium atom cation	ga+
6	GaH	Gallium monohydride	gah
7	GaH₃	Gallium trihydride	gah3
8	Ti^-	Titanium atom anion	ti-
9	Ti⁺	Titanium atom cation	ti+
10	Ge^-	Germanium anion	ge-
11	Sn	Tin atom	sn
12	Sn⁺	Tin cation	sn+
13	SnH₄	Stannane	snh4
14	Sb	Antimony atom	sb
15	SbH	Antimony monohydride	sbh
16	AsH₂⁺	Arsenic dihydride cation	ash2+
17	SbH₃	Stibine	sbh3
18	AsH₄⁺	Arsonium	ash4+
19	Cr	Chromium atom	cr
20	Te	Tellurium atom	te
21	Te⁺	Tellurium atom cation	te+
22	TeH	Telluryl radical	teh
23	H₂Te	Hydrogen Telluride	h2te
24	Mn	Manganese atom	mn
25	I	Iodine atom	iodine
26	I^-	Iodine atom anion	iodine-
27	I⁺	Iodine atom cation	iodine+
28	HI	Hydrogen iodide	hi
29	HI⁺	Hydrogen iodide cation	hi+
30	H₂I⁺	Iodonium	h2i+
31	Fe	Iron atom	fe
32	Xe	Xenon atom	xe
33	XeH⁺	Xenon, protonated	xeh+
34	Co	Cobalt atom	cobalt
35	Ni	Nickel atom	ni
36	LiBH₄	Lithium borohydride	libh4
37	Si₂H₂	disilyne	si2h2
38	C₂H₅^-	Ethyl anion	c2h5-
39	TiN	Titanium mononitride	tin
40	AsP	Arsenic monophosphide	asp
41	SbN	Antimony nitride	sbn
42	HCP⁺	Phosphaethyne cation	hcp+
43	HCNH⁺	N-protonated HCN	hcnh+
44	H₂NN	Isodiazene	h2nn
45	LiSe	Lithium monoselenide	lise
46	GaS	Gallium monosulfide	gas
47	GeSe	Germanium monoselenide	gese
48	O₂^--	dioxygen dianion	o2--
49	TeO	Tellurium monoxide	teo
50	Te₂	Tellurium diatomic	te2
51	HNS^-	Sulfur imide anion	hns-
52	H₂CSe	Selenoformaldehyde	h2cse
53	H₂Se₂	hydrogen diselenide	h2se2
54	LiI	Lithium Iodide	lii
55	NaI	Sodium Iodide	nai
56	KI	Potassium Iodide	ki
57	ZnF⁺	Zinc monofluoride cation	znf+
58	BBr	Boron monobromide	bbr
59	AlI	Aluminum monoiodide	ali
60	GaBr	Gallium monobromide	gabr
61	NBr	nitrogen monobromide	nbr
62	SbF	Antimony monofluoride	sbf
63	SbCl	Antimony monochloride	sbcl
64	BrO^-	Bromine monoxide anion	bro-
65	BrO⁺	Bromine monoxide cation	bro+
66	SBr	Sulfur monobromide radical	sbr
67	SBr⁺	Sulfur monobromide cation	sbr+
68	IO	Iodine monoxide	io
69	SeBr	Selenium monobromide	sebr
70	IF	Iodine monofluoride	if
71	ICl	Iodine monochloride	icl
72	IBr	Iodine monobromide	ibr
73	I₂	Iodine diatomic	i2
74	I₂⁺	Iodine diatomic cation	i2+
75	HSiF	fluorosilylene	hsif
76	HSiCl	Chlorosilylene	hsicl
77	HSiBr	monobromosilylene	hsibr
78	HOI	Hypoiodous acid	hoi
79	FHF	Hydrogen difluoride	fhf
80	CD₃F	methylfluoride-d3	cd3f
81	CH₃Cl⁺	Methyl chloride cation	ch3cl+
82	GeH₃F	monofluorogermane	geh3f
83	GeH₃Cl	monochlorogermane	geh3cl
84	CH₃I	methyl iodide	ch3i
85	SiH₃I	Silyl Iodide	sih3i
86	NH₃Cl⁺	protonated monochloroammonia	nh3cl+
87	SiC₂	Silicon dicarbide	sic2
88	CH₃CHCH	1-propenyl radical	ch3chch
89	CH₃CHCH₃	Isopropyl radical	isopropyl
90	CuCN	Copper cyanide	cucn
91	AlCN	Aluminum monocyanide	alcn
92	AlNC	Aluminum isocyanide	alnc
93	CNN	Diazocarbene	cnn
94	HCNN	diazomethyl radical	hcnn
95	CH₃CHN	methylmethaniminyl radical	ch3chn
96	NH₂BHNH₂	diaminoborane	nh2bhnh2
97	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
98	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
99	LiO₂	Lithium dioxide	lio2
100	GeS₂	Germanium disulfide	ges2
101	SCTe	Carbon sulfide Telluride	scte
102	TeO₂	Tellurium Dioxide	teo2
103	CS₂H⁺	Carbon disulfide, protonated	cs2h+
104	HNNO	nitrosoazane	hnno
105	H₂CONH₂⁺	protonated formamide	h2conh2+
106	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
107	CH₂(OH)₂	methanediol	ch2o2h2
108	ICN	Cyanogen iodide	icn
109	FBO	Boron monofluoride monoxide	fbo
110	BeBr₂	Beryllium bromide	bebr2
111	INO	Nitrosyl iodide	ino
112	GeF₂	Germanium difluoride	gef2
113	FOO⁺	Fluorine dioxide cation	foo+
114	PF₂⁺	Phosphorus difluoride cation	pf2+
115	SeF₂	Selenium difluoride	sef2
116	SeCl₂	Selenium Dichloride	secl2
117	SBr₂	Sulfur dibromide	sbr2
118	SeBr₂	Selenium dibromide	sebr2
119	Br₃^-	tribromide anion	br3-
120	I₃^-	triiodide	i3-
121	CH₂FI	fluoroiodomethane	ch2fi
122	CH₂ClI	chloroiodomethane	ch2cli
123	CH₂BrI	bromoiodomethane	ch2bri
124	CH₂I₂	Diiodomethane	ch2i2
125	CH₃MgBr	Methyl Magnesium Bromide	ch3mgbr
126	C₂H₃I	Vinyl iodide	c2h3i
127	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
128	C₂H₅I	Ethyl iodide	c2h5i
129	KrF₂	Krypton difluoride	krf2
130	XeF₂	Xenon difluoride	xef2
131	CH₃CHCHCH₂	methylallyl radical	c4h7
132	B(CH₃)₃	trimethylborane	bme3
133	C₃H₇N	Azetidine	azet
134	P(CH₃)₃	trimethylphosphine	tmp
135	Li₂O₂	dilithium dioxide	li2o2
136	Na₂O₂	disodium dioxide	na2o2
137	K₂O₂	dipotassium dioxide	k2o2
138	SO₃^--	Sulfate dianion	so3--
139	TeO₃	Tellurium trioxide	teo3
140	C₂H₂CO	cyclopropenone	c2h2co
141	HCCCHO	2-propynal	hcccho
142	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
143	H₂CS₃	thiocarbonic acid	h2cs3
144	C₂H₃NO	Nitrosoethylene	c2h3no
145	CH₃COCH₃^-	acetone anion	ch3coch3-
146	CH₃SOCH₃	Dimethyl sulfoxide	dmso
147	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
148	Na₂F₂	Sodium Fluoride Dimer	na2f2
149	Cl₂CS	Thiophosgene	cl2cs
150	BClF₂	Chlorodifluoroborane	bclf2
151	BCl₃⁺	Boron Trichloride cation	bcl3+
152	GaCl₃	Gallium trichloride	gacl3
153	AlBr₃	Aluminum Bromide	albr3
154	ClO₃	Chlorine trioxide	clo3
155	BrO₃^-	Bromate anion	bro3-
156	SbF₃	Antimony Trifluoride	sbf3
157	SbCl₃	Antimony Trichloride	sbcl3
158	AsBr₃	Arsenic tribromide	asbr3
159	NI₃	Nitrogen triiodide	ni3
160	PI₃	Phosphorus triiodide	pi3
161	IF₃	iodone trifluoride	if3
162	CHF₂I	difluoroiodomethane	chf2i
163	CHFClI	fluorochloroiodomethane	chfcli
164	CHCl₂I	dichloroiodomethane	chcl2i
165	CHI₃	Iodoform	chi3
166	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
167	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
168	CH₃CHF₂	Ethane, 1,1-difluoro-	ch3chf2
169	CH₂BrCH₂Cl	1-bromo-2-chloroethane	ch2brch2cl
170	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	ch2brch2br
171	CH₂CFCH₃	2-fluoropropene	2fpro
172	CH₂FCH₂OH	2-fluoroethanol	ch2fch2oh
173	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
174	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
175	C₂H₃N₃	1H-1,2,4-Triazole	c288880
176	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
177	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	c4h7n
178	B₂O₃	diboron trioxide	b2o3
179	HSO₄^-	bisulfate anion	hso4-
180	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
181	C₃H₃NS	Thiazole	thiazole
182	C₄H₄O⁺	Furan cation	furan+
183	C₃H₄O₂	Methyl glyoxal	megly
184	HOCHCCHOH	allenediol	aldiol
185	CH₃CH₂COOH	Propanoic Acid	propanoic
186	C₄H₈O	Furan, tetrahydro-	thf
187	C₄H₁₀O⁺	1-Butanol cation	butanol1+
188	CCl₄⁺	Carbon tetrachloride cation	ccl4+
189	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
190	CF₃I	trifluoroiodomethane	cf3i
191	CCl₃I	trichloroiodomethane	ccl3i
192	CFClBrI	fluorochlorobromoiodomethane	cfclbri
193	CF₂I₂	difluorodiiodomethane	cf2i2
194	CCl₂I₂	dichlorodiiodomethane	ccl2i2
195	CBr₃I	tribromoiododmethane	cbr3i
196	GeBr₄	Germanium tetrabromide	gebr4
197	CI₄	tetraiodomethane	ci4
198	SiI₄	silicon tetraiodide	sii4
199	SCl₄	Sulfur tetrachloride	scl4
200	CHClCCHCl	1,3-dichloroallene	chclcchcl
201	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
202	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
203	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-	c4h5cl
204	CH₂FCH₂CH₂F	1,3-difluoropropane	ch2fch2ch2f
205	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
206	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
207	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
208	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
209	C₄H₉F	1-fluorobutane	butaf1
210	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
211	XeF₄	Xenon tetrafluoride	xef4
212	C₆H₅^-	phenyl anion	phenyl-
213	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
214	C₆H₆⁺	Benzene cation	c6h6+
215	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
216	C₆H₁₂	(E)-hex-3-ene	e3hexene
217	C₆H₁₂	(Z)-hex-3-ene	z3hexene
218	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
219	C₅H₅N	E-2,4-pentadienenitrile	bdcn
220	Li₂CO₃	Lithium Carbonate	li2co3
221	Na₂CO₃	Sodium Carbonate	na2co3
222	C₄H₄O₂	2(5H)-Furanone	furanone
223	C₂H₄O₄	Formic acid dimer	fadimer
224	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
225	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
226	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
227	C₂ClF₃	Ethene, chlorotrifluoro-	c2f3cl
228	C₂FCl₃	fluorotrichloroethene	c2fcl3
229	C₂Br₄	tetrabromoethene	c2br4
230	SbCl₅	Antimony pentachloride	sbcl5
231	IF₅	pentafluoroiodine	if5
232	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
233	CH₂ClCCl₃	1,1,1,2-tetrachloroethane	ch2clccl3
234	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-	chcl2chcl2
235	CF₃COOH	trifluoroacetic acid	cf3cooh
236	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
237	C₇H₈	cycloheptatriene	cht
238	C₇H₈	Quadricyclane	qucy
239	C₇H₁₄	cycloheptane	c7h14
240	HN=C=C(CN)₂	Dicyanoketenimine	c4hn3
241	C₆H₇N	2-Methylpyridine	mp
242	C₆H₁₃N	2-Methylpiperidine	pip2m
243	C₆H₁₃N	cyclohexanamine	cham
244	C₆H₁₅N	triethylamine	tea
245	C₆H₆O	2,5-Cyclohexadienone	c5664335
246	C₆H₅SH	Benzenethiol	phsh
247	C₄H₈O₂S	Sulfolane	sulfolane
248	C₇H₁₀	Norbornene	norbornene
249	CH(C₂H₃)₃	trivinyl methane	tvm
250	C₆H₁₂O	hexanal	c6h12o
251	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
252	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
253	CH₃C₆H₄CH₃	paraxylene	pxylene
254	C₆H₅CN	phenyl cyanide	phcn
255	C₄O₄^--	squarate dianion	c4o4--
256	C₆H₁₂O₂	Methyl pivalate	c598981
257	C₄F₄	tetrafluorcyclobutadiene	c4f4
258	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
259	IF₇	Iodine heptafluoride	if7
260	C₆H₄F₂	metadifluorobenzene	mdfb
261	C₆H₄Cl₂	1,2-dichlorobenzene	dcb12
262	C₆H₄Cl₂	1,3-dichlorobenzene	dcb13
263	C₉H₂₀	Nonane	nonane
264	C₆H₃F₃	Benzene trifluoride 123	bzf3a
265	C₁₀H₁₀	bullvalene	bullv
266	C₁₀H₂₂	Decane	decane
267	Fe(CO)₅	Iron pentacarbonyl	ipc
268	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
269	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
270	C₁₂H₁₀	Heptalene	heptalene
271	C₆H₁₂O₆	Inositol	inositol
272	C₁₃H₁₀	Fluorene	fluorene
273	C₁₄H₁₄	Bibenzyl	bibenzyl
274	C₆H₅COC₆H₅	benzophenone	benzophenone
275	C₁₈H₁₂	Tetracene	tetracene
276	C₁₉H₁₆	Triphenylmethane	tpm
277	C₂₄H₁₂	Coronene	coronene
278	C₆₀	Buckminsterfullerene	c60

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

CaH⁺

Calcium monohydride cation

cah+

Ga⁺

Gallium atom cation

ga+

GaH

Gallium monohydride

gah

GaH₃

Gallium trihydride

gah3

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Ge^-

Germanium anion

ge-

Tin atom

Sn⁺

Tin cation

sn+

SnH₄

Stannane

snh4

Antimony atom

SbH

Antimony monohydride

sbh

AsH₂⁺

Arsenic dihydride cation

ash2+

SbH₃

Stibine

sbh3

AsH₄⁺

Arsonium

ash4+

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

TeH

Telluryl radical

teh

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

LiBH₄

Lithium borohydride

libh4

Si₂H₂

disilyne

si2h2

C₂H₅^-

Ethyl anion

c2h5-

TiN

Titanium mononitride

tin

AsP

Arsenic monophosphide

asp

SbN

Antimony nitride

sbn

HCP⁺

Phosphaethyne cation

hcp+

HCNH⁺

N-protonated HCN

hcnh+

H₂NN

Isodiazene

h2nn

LiSe

Lithium monoselenide

lise

GaS

Gallium monosulfide

gas

GeSe

Germanium monoselenide

gese

O₂^--

dioxygen dianion

o2--

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

HNS^-

Sulfur imide anion

hns-

H₂CSe

Selenoformaldehyde

h2cse

H₂Se₂

hydrogen diselenide

h2se2

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

ZnF⁺

Zinc monofluoride cation

znf+

BBr

Boron monobromide

bbr

AlI

Aluminum monoiodide

ali

GaBr

Gallium monobromide

gabr

NBr

nitrogen monobromide

nbr

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

BrO^-

Bromine monoxide anion

bro-

BrO⁺

Bromine monoxide cation

bro+

SBr

Sulfur monobromide radical

sbr

SBr⁺

Sulfur monobromide cation

sbr+

Iodine monoxide

SeBr

Selenium monobromide

sebr

Iodine monofluoride

ICl

Iodine monochloride

icl

IBr

Iodine monobromide

ibr

I₂

Iodine diatomic

I₂⁺

Iodine diatomic cation

i2+

HSiF

fluorosilylene

hsif

HSiCl

Chlorosilylene

hsicl

HSiBr

monobromosilylene

hsibr

HOI

Hypoiodous acid

hoi

FHF

Hydrogen difluoride

fhf

CD₃F

methylfluoride-d3

cd3f

CH₃Cl⁺

Methyl chloride cation

ch3cl+

GeH₃F

monofluorogermane

geh3f

GeH₃Cl

monochlorogermane

geh3cl

CH₃I

methyl iodide

ch3i

SiH₃I

Silyl Iodide

sih3i

NH₃Cl⁺

protonated monochloroammonia

nh3cl+

SiC₂

Silicon dicarbide

sic2

CH₃CHCH

1-propenyl radical

ch3chch

CH₃CHCH₃

Isopropyl radical

isopropyl

CuCN

Copper cyanide

cucn

AlCN

Aluminum monocyanide

alcn

AlNC

Aluminum isocyanide

alnc

CNN

Diazocarbene

cnn

HCNN

diazomethyl radical

hcnn

CH₃CHN

methylmethaniminyl radical

ch3chn

NH₂BHNH₂

diaminoborane

nh2bhnh2

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

LiO₂

Lithium dioxide

lio2

100

GeS₂

Germanium disulfide

ges2

101

SCTe

Carbon sulfide Telluride

scte

102

TeO₂

Tellurium Dioxide

teo2

103

CS₂H⁺

Carbon disulfide, protonated

cs2h+

104

HNNO

nitrosoazane

hnno

105

H₂CONH₂⁺

protonated formamide

h2conh2+

106

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

107

CH₂(OH)₂

methanediol

ch2o2h2

108

ICN

Cyanogen iodide

icn

109

FBO

Boron monofluoride monoxide

fbo

110

BeBr₂

Beryllium bromide

bebr2

111

INO

Nitrosyl iodide

ino

112

GeF₂

Germanium difluoride

gef2

113

FOO⁺

Fluorine dioxide cation

foo+

114

PF₂⁺

Phosphorus difluoride cation

pf2+

115

SeF₂

Selenium difluoride

sef2

116

SeCl₂

Selenium Dichloride

secl2

117

SBr₂

Sulfur dibromide

sbr2

118

SeBr₂

Selenium dibromide

sebr2

119

Br₃^-

tribromide anion

br3-

120

I₃^-

triiodide

i3-

121

CH₂FI

fluoroiodomethane

ch2fi

122

CH₂ClI

chloroiodomethane

ch2cli

123

CH₂BrI

bromoiodomethane

ch2bri

124

CH₂I₂

Diiodomethane

ch2i2

125

CH₃MgBr

Methyl Magnesium Bromide

ch3mgbr

126

C₂H₃I

Vinyl iodide

c2h3i

127

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

128

C₂H₅I

Ethyl iodide

c2h5i

129

KrF₂

Krypton difluoride

krf2

130

XeF₂

Xenon difluoride

xef2

131

CH₃CHCHCH₂

methylallyl radical

c4h7

132

B(CH₃)₃

trimethylborane

bme3

133

C₃H₇N

Azetidine

azet

134

P(CH₃)₃

trimethylphosphine

tmp

135

Li₂O₂

dilithium dioxide

li2o2

136

Na₂O₂

disodium dioxide

na2o2

137

K₂O₂

dipotassium dioxide

k2o2

138

SO₃^--

Sulfate dianion

so3--

139

TeO₃

Tellurium trioxide

teo3

140

C₂H₂CO

cyclopropenone

c2h2co

141

HCCCHO

2-propynal

hcccho

142

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

143

H₂CS₃

thiocarbonic acid

h2cs3

144

C₂H₃NO

Nitrosoethylene

c2h3no

145

CH₃COCH₃^-

acetone anion

ch3coch3-

146

CH₃SOCH₃

Dimethyl sulfoxide

dmso

147

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

148

Na₂F₂

Sodium Fluoride Dimer

na2f2

149

Cl₂CS

Thiophosgene

cl2cs

150

BClF₂

Chlorodifluoroborane

bclf2

151

BCl₃⁺

Boron Trichloride cation

bcl3+

152

GaCl₃

Gallium trichloride

gacl3

153

AlBr₃

Aluminum Bromide

albr3

154

ClO₃

Chlorine trioxide

clo3

155

BrO₃^-

Bromate anion

bro3-

156

SbF₃

Antimony Trifluoride

sbf3

157

SbCl₃

Antimony Trichloride

sbcl3

158

AsBr₃

Arsenic tribromide

asbr3

159

NI₃

Nitrogen triiodide

ni3

160

PI₃

Phosphorus triiodide

pi3

161

IF₃

iodone trifluoride

if3

162

CHF₂I

difluoroiodomethane

chf2i

163

CHFClI

fluorochloroiodomethane

chfcli

164

CHCl₂I

dichloroiodomethane

chcl2i

165

CHI₃

Iodoform

chi3

166

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

167

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

168

CH₃CHF₂

Ethane, 1,1-difluoro-

ch3chf2

169

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

170

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

ch2brch2br

171

CH₂CFCH₃

2-fluoropropene

2fpro

172

CH₂FCH₂OH

2-fluoroethanol

ch2fch2oh

173

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

174

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

175

C₂H₃N₃

1H-1,2,4-Triazole

c288880

176

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

177

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

178

B₂O₃

diboron trioxide

b2o3

179

HSO₄^-

bisulfate anion

hso4-

180

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

181

C₃H₃NS

Thiazole

thiazole

182

C₄H₄O⁺

Furan cation

furan+

183

C₃H₄O₂

Methyl glyoxal

megly

184

HOCHCCHOH

allenediol

aldiol

185

CH₃CH₂COOH

Propanoic Acid

propanoic

186

C₄H₈O

Furan, tetrahydro-

thf

187

C₄H₁₀O⁺

1-Butanol cation

butanol1+

188

CCl₄⁺

Carbon tetrachloride cation

ccl4+

189

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

190

CF₃I

trifluoroiodomethane

cf3i

191

CCl₃I

trichloroiodomethane

ccl3i

192

CFClBrI

fluorochlorobromoiodomethane

cfclbri

193

CF₂I₂

difluorodiiodomethane

cf2i2

194

CCl₂I₂

dichlorodiiodomethane

ccl2i2

195

CBr₃I

tribromoiododmethane

cbr3i

196

GeBr₄

Germanium tetrabromide

gebr4

197

CI₄

tetraiodomethane

ci4

198

SiI₄

silicon tetraiodide

sii4

199

SCl₄

Sulfur tetrachloride

scl4

200

CHClCCHCl

1,3-dichloroallene

chclcchcl

201

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

202

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

203

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

204

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

205

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

206

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

207

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

208

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

209

C₄H₉F

1-fluorobutane

butaf1

210

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

211

XeF₄

Xenon tetrafluoride

xef4

212

C₆H₅^-

phenyl anion

phenyl-

213

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

214

C₆H₆⁺

Benzene cation

c6h6+

215

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

216

C₆H₁₂

(E)-hex-3-ene

e3hexene

217

C₆H₁₂

(Z)-hex-3-ene

z3hexene

218

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

219

C₅H₅N

E-2,4-pentadienenitrile

bdcn

220

Li₂CO₃

Lithium Carbonate

li2co3

221

Na₂CO₃

Sodium Carbonate

na2co3

222

C₄H₄O₂

2(5H)-Furanone

furanone

223

C₂H₄O₄

Formic acid dimer

fadimer

224

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

225

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

226

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

227

C₂ClF₃

Ethene, chlorotrifluoro-

c2f3cl

228

C₂FCl₃

fluorotrichloroethene

c2fcl3

229

C₂Br₄

tetrabromoethene

c2br4

230

SbCl₅

Antimony pentachloride

sbcl5

231

IF₅

pentafluoroiodine

if5

232

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

233

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

234

CHCl₂CHCl₂

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

chcl2chcl2

235

CF₃COOH

trifluoroacetic acid

cf3cooh

236

C₄H₈Cl₂

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

c2211678

237

C₇H₈

cycloheptatriene

cht

238

C₇H₈

Quadricyclane

qucy

239

C₇H₁₄

cycloheptane

c7h14

240

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

241

C₆H₇N

2-Methylpyridine

242

C₆H₁₃N

2-Methylpiperidine

pip2m

243

C₆H₁₃N

cyclohexanamine

cham

244

C₆H₁₅N

triethylamine

tea

245

C₆H₆O

2,5-Cyclohexadienone

c5664335

246

C₆H₅SH

Benzenethiol

phsh

247

C₄H₈O₂S

Sulfolane

sulfolane

248

C₇H₁₀

Norbornene

norbornene

249

CH(C₂H₃)₃

trivinyl methane

tvm

250

C₆H₁₂O

hexanal

c6h12o

251

CHCl₂CClF₂

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

chcl2cclf2

252

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

253

CH₃C₆H₄CH₃

paraxylene

pxylene

254

C₆H₅CN

phenyl cyanide

phcn

255

C₄O₄^--

squarate dianion

c4o4--

256

C₆H₁₂O₂

Methyl pivalate

c598981

257

C₄F₄

tetrafluorcyclobutadiene

c4f4

258

CF₃CCl₃

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

cf3ccl3

259

IF₇

Iodine heptafluoride

if7

260

C₆H₄F₂

metadifluorobenzene

mdfb

261

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

262

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

263

C₉H₂₀

Nonane

nonane

264

C₆H₃F₃

Benzene trifluoride 123

bzf3a

265

C₁₀H₁₀

bullvalene

bullv

266

C₁₀H₂₂

Decane

decane

267

Fe(CO)₅

Iron pentacarbonyl

ipc

268

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

269

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

270

C₁₂H₁₀

Heptalene

heptalene

271

C₆H₁₂O₆

Inositol

inositol

272

C₁₃H₁₀

Fluorene

fluorene

273

C₁₄H₁₄

Bibenzyl

bibenzyl

274

C₆H₅COC₆H₅

benzophenone

275

C₁₈H₁₂

Tetracene

tetracene

276

C₁₉H₁₆

Triphenylmethane

tpm

277

C₂₄H₁₂

Coronene

coronene

278

C₆₀

Buckminsterfullerene

c60

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