CCCBDB List of Species with completed calculations

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

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count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	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	V	Vanadium atom	⁴F	K_h
166	V⁺	Vanadium atom cation	⁵D	K_h
167	As	Arsenic atomic	⁴S	K_h
168	As^-	Arsenic anion	³P	K_h
169	As⁺	Arsenic cation	³P	K_h
170	NH	Imidogen	³Σ^-	C_∞v
171	NH	Imidogen	¹Σ⁺	C_∞v
172	NH^-	Imidogen anion	²Π	C_∞v
173	NH⁺	imidogen cation	²Π	C_∞v
174	PH	phosphorus monohydride	³Σ^-	C_∞v
175	AsH	Arsenic monohydride	³Σ	C_∞v
176	AsH	Arsenic monohydride	¹Σ	C_∞v
177	ND₂	Amidogen-d2	²B₁	C_2v
178	NH₂	Amino radical	²B₁	C_2v
179	NH₂^-	amino anion	¹A₁	C_2v
180	NH₂⁺	Amino cation	³B₁	C_2v
181	NH₂⁺	Amino cation	¹A₁	C_2v
182	PH₂	Phosphino radical	²B₁	C_2v
183	PH₂^-	Phosphino anion	¹A₁	C_2v
184	PH₂⁺	Phosphino cation	¹A₁	C_2v
185	AsH₂	Arsenic dihydride	²A₁	C_2v
186	ND₃	Ammonia-d3	¹A₁	C_3v
187	NH₃	Ammonia	¹A₁	C_3v
188	NH₃^-	Ammonia anion	²A₁	C_3v
189	NH₃⁺	ammonia cation	²A₂^"	D_3h
190	PH₃	Phosphine	¹A₁	C_3v
191	PH₃⁺	Phosphine cation	²A₁	C_3v
192	AsH₃	Arsine	¹A₁	C_3v
193	AsH₃⁺	Arsine cation	²A₁	C_3v
194	NH₄	Ammonium radical
195	NH₄⁺	ammonium cation	¹A₁	T_d
196	PH₄	Phosphoranyl radical
197	PH₄⁺	phosphonium cation
198	O	Oxygen atom	³S	K_h
199	O^-	Oxygen atom anion	²P	K_h
200	O⁺	Oxygen atom cation	⁴S	K_h
201	S	Sulfur atom	³P	K_h
202	S	Sulfur atom
203	S^-	Sulfur atom anion	²P	K_h
204	Se	Selenium atom	³P	K_h
205	Se^-	Selenium atom anion	²P	K_h
206	Se⁺	Selenium atom cation	⁴S	K_h
207	DO	Hydroxyl-d	²Π	C_∞v
208	OH	Hydroxyl radical	²Π	C_∞v
209	OH^-	hydroxide anion	¹Σ	C_∞v
210	OH⁺	hydoxyl cation	³Σ	C_∞v
211	OH⁺	hydoxyl cation	³Π	C_∞v
212	OH⁺	hydoxyl cation	¹Σ	C_∞v
213	DS	Mercapto-d	²Π	C_∞v
214	HS	Mercapto radical	²Π	C_∞v
215	HS^-	mercapto anion	¹Σ	C_∞v
216	HS⁺	sulfur monohydride cation	³Σ	C_∞v
217	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
218	HSe	Selenium monohydride	²Π	C_∞v
219	HSe^-	selenium monohydride anion	¹Σ	C_∞v
220	HSe⁺	selenium monohydride cation	³Σ	C_∞v
221	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
222	D₂O	Deuterium oxide	¹A₁	C_2v
223	H₂O	Water	¹A₁	C_2v
224	H₂O^-	water anion	²A₁	C_2v
225	H₂O^-	water anion	²A^'	C_s
226	H₂O⁺	water cation	²B₁	C_2v
227	HDO	Water-d1	¹A₁	C_2v
228	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
229	H₂S	Hydrogen sulfide	¹A₁	C_2v
230	H₂S^-	Hydrogen sulfide anion	²B₂	C_2v
231	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
232	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
233	H₂Se	Hydrogen selenide	¹A₁	C_2v
234	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
235	H₃O⁺	hydronium cation	¹A₁	C_3v
236	H₃S⁺	Sulfonium cation	¹A₁	C_3v
237	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
238	F	Fluorine atom	²P	K_h
239	F^-	Fluorine atom anion	¹S	K_h
240	F⁺	Fluorine atom cation	³S	K_h
241	F⁺	Fluorine atom cation	¹D	K_h
242	Cl	Chlorine atom	²P	K_h
243	Cl^-	Chlorine atom anion	¹S	K_h
244	Cl⁺	Chlorine atom cation	³P	K_h
245	Cl⁺	Chlorine atom cation	¹D	K_h
246	Br	Bromine atom	²P	K_h
247	Br^-	Bromine atom anion	¹S	K_h
248	Br⁺	Bromine atom cation	³P	K_h
249	DF	Hydrofluoric acid-d	¹Σ	C_∞v
250	HF	Hydrogen fluoride	¹Σ	C_∞v
251	HF^-	hydrogen fluoride anion	²Σ	C_∞v
252	HF⁺	hydrogen fluoride cation	²Π	C_∞v
253	DCl	Hydrochloric acid-d	¹Σ	C_∞v
254	HCl	Hydrogen chloride	¹Σ	C_∞v
255	HCl^-	hydrogen chloride anion	²Σ	C_∞v
256	HCl⁺	hydrogen chloride cation	²Π	C_∞v
257	HBr	hydrogen bromide	¹Σ	C_∞v
258	HBr^-	hydrogen bromide anion	²Σ	C_∞v
259	HBr⁺	hydrogen bromide cation	²Π	C_∞v
260	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
261	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
262	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
263	Ne	Neon atom	¹S	K_h
264	Ne	Neon atom
265	Ne^-	Neon atom anion	²S	K_h
266	Ne⁺	Neon atom cation	²P	K_h
267	Ar	Argon atom	¹S	K_h
268	Ar^-	Argon atom anion	²S	K_h
269	Ar⁺	Argon atom cation	²P	K_h
270	Kr	Krypton atom	¹S	K_h
271	Kr⁺	Krypton cation	²P	K_h
272	HeLi⁺	Helium Lithium cation
273	NeH	neon hydrogen	²Σ	C_∞v
274	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
275	ArH⁺	Argon hydride cation	¹Σ	C_∞v
276	KrH⁺	Protonated Krypton	¹Σ	C_∞v
277	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
278	Li₂	Lithium diatomic	¹Σ_g	D_∞v
279	Li₂	Lithium diatomic	³Σ_u	D_∞v
280	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
281	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
282	NaLi	lithium sodium	¹Σ	C_∞v
283	NaLi^-	lithium sodium anion	²Σ	C_∞v
284	NaLi⁺	lithium sodium cation	²Σ	C_∞v
285	LiK	Lithium Potassium	¹Σ	C_∞v
286	Na₂	Sodium diatomic	¹Σ_g	D_∞h
287	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
288	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
289	NaK	Sodium Potassium	¹Σ	C_∞v
290	NaK⁺	Sodium Potassium diatomic cation		1
291	K₂	Potassium diatomic	¹Σ_g	D_∞h
292	Cu₂	Copper diatomic	¹Σ_g	D_∞h
293	LiBe	Lithium Beryllium	²Σ	C_∞v
294	LiMg	Lithium magnesium	²Σ	C_∞v
295	NaBe	Sodium Beryllium	²Σ	C_∞v
296	NaMg	Sodium Magnesium	²Σ	C_∞v
297	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
298	Be₂	Beryllium diatomic	³Π_g	D_∞h
299	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
300	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
301	BeMg	Beryllium Magnesium	¹Σ	C_∞v
302	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
303	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
304	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
305	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
306	LiB	Lithium boride	³Π	C_∞v
307	LiAl	Lithium Aluminum
308	NaAl	Sodium aluminum	¹Σ	C_∞v
309	BeB	Beryllium monoboride	²Π	C_∞v
310	B₂	Boron diatomic	³Σ_g	D_∞h
311	B₂	Boron diatomic	¹Σ_g	D_∞h
312	B₂	Boron diatomic	⁵Σ_u	D_∞h
313	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
314	B₂⁺	Boron diatomic cation	²Π	D_∞h
315	BAl	Boron Aluminum	³Σ	C_∞v
316	Al₂	Aluminum diatomic	³Σ_g	D_∞h
317	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
318	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
319	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
320	BGa	Boron Gallium	³Σ	C_∞v
321	AlGa	Aluminum Gallium	³Σ	C_∞v
322	AlGa	Aluminum Gallium	¹Σ	C_∞v
323	Ga₂	Gallium diatomic	³P_iu
324	HBBH	Diborane(2)	³Σ_G	D_∞h
325	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
326	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
327	B₂H₆	Diborane	¹A_g	D_2h
328	B₂H₆⁺	Diborane cation
329	Al₂H₆	dialane	¹A_G	D_2h
330	Ga₂H₆	digallane	¹A_G	D_2h
331	BeC	Beryllium Carbide	³Σ^-	C_∞v
332	BeC	Beryllium Carbide
333	CaC	Calcium monocarbide
334	BC	boron monocarbide	⁴Σ^-	C_∞v
335	BC	boron monocarbide	²Π	C_∞v
336	BC^-	boron monocarbide anion	³Π_u	C_∞v
337	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
338	BC⁺	boron monocarbide cation	³Σ	C_∞v
339	BC⁺	boron monocarbide cation	¹Σ	C_∞v
340	AlC	Aluminum carbide	⁴Σ	C_∞v
341	BSi	Boron silicide	⁴Σ	C_∞v
342	BSi	Boron silicide	²Σ	C_∞v
343	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
344	C₂	Carbon diatomic	³Π_u	D_∞h
345	C₂	Carbon diatomic	³Σ_g^-
346	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
347	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
348	C₂⁺	carbon diatomic cation	²Π	D_∞h
349	SiC	silicon monocarbide	³Σ	C_∞v
350	SiC	silicon monocarbide	¹Σ	C_∞v
351	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
352	SiC⁺	silicon monocarbide cation	²Π	C_∞v
353	Si₂	Silicon diatomic	³Σ_g	D_∞h
354	Si₂	Silicon diatomic	¹Σ_g	D_∞h
355	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
356	Si₂⁺	silcon diatomic cation	²Π	D_∞h
357	GeC	Germanium monocarbide	¹Σ	C_∞v
358	GeC	Germanium monocarbide
359	SiGe	Silicon Germanium
360	Ge₂	Germanium diatomic	³Σ_g	D_∞h
361	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
362	C₂H	Ethynyl radical	²Σ	C_∞v
363	C₂H^-	Ethynyl anion	¹Σ	C_∞v
364	C₂H⁺	Ethynyl cation	³Π	C_∞v
365	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
366	ZnCH₂	Zinc methylene	³B₁	C_2v
367	ZnCH₂	Zinc methylene	¹A₁	C_2v
368	ZnCH₂	Zinc methylene	¹A^'	C_s
369	C₂H₂	Acetylene	¹Σ_g	D_∞h
370	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
371	C₂H₂⁺	acetylene cation
372	CCH₂	vinylidene	¹A₁	C_2v
373	CCH₂	vinylidene	³B₂	C_2v
374	H₂CC^-	vinylidene anion
375	HCCH^-	acetylene anion
376	HCCH^-	acetylene anion
377	CH₃Li	methyl lithium	¹A₁	C_3v
378	CuCH₃	monomethyl copper	¹A₁	C_3v
379	ZnCH₃	Zinc monomethyl	²A₁	C_3v
380	CH₂BH	methyleneborane	¹A₁	C_2v
381	C₂H₃	vinyl	²A^'	C_s
382	C₂H₃^-	vinyl anion	¹A^'	C_s
383	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
384	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
385	C₂H₄	Ethylene	¹A_g	D_2h
386	C₂H₄^-	Ethylene anion	²B_2g	D_2h
387	C₂H₄^-	Ethylene anion	²A_g	C_2h
388	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
389	C₂H₄⁺	Ethylene cation	²B₃	D₂
390	CH₃CH	methylmethylene	³A^"	C_s
391	CH₂SiH₂	silaethylene	¹A₁	C_2v
392	Si₂H₄	Disilene
393	CH₃BH₂	methylborane	¹A^'	C_s
394	C₂H₅	Ethyl radical	²A^'	C_s
395	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
396	C₂H₅⁺	Ethyl cation	¹A^'	C_s
397	C₂H₆	Ethane	¹A_1g	D_3d
398	C₂H₆	Ethane	¹A₁^'	D_3h
399	C₂H₆⁺	ethane cation	²B_g	C_2h
400	C₂H₆⁺	ethane cation	²A_g	C_i
401	CH₃SiH₃	methyl silane	¹A₁	C₃
402	Si₂H₆	disilane	¹E_u	D_3d
403	GeH₃CH₃	methyl germane	¹A₁	C_3v
404	C₂H₇⁺	Ethane, protonated	¹A	C₂
405	LiN	Lithium Nitride	³Σ	C_∞v
406	LiN	Lithium Nitride	¹Σ	C_∞v
407	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
408	LiP	Lithium monophosphide
409	LiP	Lithium monophosphide
410	BeN	Beryllium mononitride	⁴Σ	C_∞v
411	BeN	Beryllium mononitride	²Π	C_∞v
412	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
413	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
414	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
415	MgN	Magnesium Nitride
416	MgN	Magnesium Nitride
417	BN^-	boron nitride anion	²Σ	C_∞v
418	AlN^-	aluminum mononitride anion	²Σ	C_∞v
419	AlN⁺	aluminum mononitride cation	²Π	C_∞v
420	BP	Boron monophosphide	³Π	C_∞v
421	BP	Boron monophosphide	¹Σ	C_∞v
422	AlP	Aluminum monophosphide	³Σ	C_∞v
423	AlP	Aluminum monophosphide	³Π	C_∞v
424	AlP	Aluminum monophosphide	¹Σ	C_∞v
425	GaP	Gallium monophosphide	³Σ	C_∞v
426	GaP	Gallium monophosphide	¹Σ	C_∞v
427	GaAs	Gallium arsenide	³Π
428	GaAs	Gallium arsenide	¹Σ
429	BN	boron nitride	³Π	C_∞v
430	BN	boron nitride	¹Σ	C_∞v
431	BN⁺	boron nitride cation	²Π	C_∞v
432	AlN	Aluminum nitride	³Π_i	C_∞v
433	AlN	Aluminum nitride	¹Σ	C_∞v
434	CN	Cyano radical	²Σ	C_∞v
435	CN^-	cyanide anion	¹Σ	C_∞v
436	CN⁺	Cyano cation	¹Σ	C_∞v
437	CP	Carbon monophosphide	²Σ	C_∞v
438	CP^-	carbon monophosphide anion	¹Σ	C_∞v
439	CP⁺	carbon monophosphide cation	³Σ	C_∞v
440	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
441	SiN	Silicon nitride	²Σ	C_∞v
442	SiN^-	silicon mononitride anion	¹Σ	C_∞v
443	SiN⁺	silicon mononitride cation	³Π	C_∞v
444	SiP	Silicon monophosphide	²Π	C_∞v
445	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
446	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
447	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
448	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
449	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
450	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
451	PN	Phosphorus mononitride	¹Σ	C_∞v
452	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
453	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
454	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
455	AsN	Arsenic mononitride	¹Σ	C_∞v
456	As₂	Arsenic diatomic	¹Σ_g	D_∞h
457	HNB	hydrogen nitrogen boron	²Σ	C_∞v
458	HNC	hydrogen isocyanide	¹Σ	C_∞v
459	HCN	Hydrogen cyanide	¹Σ	C_∞v
460	HCN^-	Hydrogen cyanide anion	²A^'	C_s
461	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
462	HNC⁺	hydrogen isocyanide cation
463	HCP	Phosphaethyne	¹Σ	C_∞v
464	NNH	Dinitrogen monohydride	²A^'	C_s
465	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
466	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
467	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
468	LiNH₂	lithium amide
469	HBNH	Boranimine	¹Σ	C_∞v
470	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
471	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
472	HCNH	methyleneazane	²A^'	CS cis
473	HCNH	methyleneazane	²A^'	CS trans
474	N₂H₂	(E)-diazene	¹A_g	C_2h
475	N₂H₂	(Z)-Diazene	¹A₁	C_2v
476	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
477	CH₂NH	Methanimine	¹A^'	C_s
478	CH₂NH⁺	Methanimine cation
479	CHNH₂	aminomethylene
480	CHNH₂⁺	Aminocarbene cation
481	CH₂PH	Phosphaethene	¹A^'	C_s
482	BH₂NH₂	Boranamine
483	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
484	N₂H₄	Hydrazine	¹A	C₂
485	N₂H₄⁺	hydrazine cation	²A_G	C_2h
486	P₂H₄	Diphosphine	¹A	C₂
487	CH₃NH₂	methyl amine	¹A^'	C_s
488	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
489	CH₃PH₂	Methyl phosphine	¹A^'	C_s
490	SiH₃NH₂	Silane, amino
491	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
492	BH₃PH₃	borane phosphine
493	BH₃NH₃	borane ammonia	¹A₁	C_3v
494	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
495	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
496	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
497	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
498	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
499	N₂H₇⁺	ammonia ammonium dimer
500	LiO	lithium oxide	²Σ	C_∞v

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

Vanadium atom

⁴F

K_h

166

V⁺

Vanadium atom cation

⁵D

K_h

167

Arsenic atomic

⁴S

K_h

168

As^-

Arsenic anion

³P

K_h

169

As⁺

Arsenic cation

³P

K_h

170

Imidogen

³Σ^-

C_∞v

171

Imidogen

¹Σ⁺

C_∞v

172

NH^-

Imidogen anion

²Π

C_∞v

173

NH⁺

imidogen cation

²Π

C_∞v

174

phosphorus monohydride

³Σ^-

C_∞v

175

AsH

Arsenic monohydride

³Σ

C_∞v

176

AsH

Arsenic monohydride

¹Σ

C_∞v

177

ND₂

Amidogen-d2

²B₁

C_2v

178

NH₂

Amino radical

²B₁

C_2v

179

NH₂^-

amino anion

¹A₁

C_2v

180

NH₂⁺

Amino cation

³B₁

C_2v

181

NH₂⁺

Amino cation

¹A₁

C_2v

182

PH₂

Phosphino radical

²B₁

C_2v

183

PH₂^-

Phosphino anion

¹A₁

C_2v

184

PH₂⁺

Phosphino cation

¹A₁

C_2v

185

AsH₂

Arsenic dihydride

²A₁

C_2v

186

ND₃

Ammonia-d3

¹A₁

C_3v

187

NH₃

Ammonia

¹A₁

C_3v

188

NH₃^-

Ammonia anion

²A₁

C_3v

189

NH₃⁺

ammonia cation

²A₂^"

D_3h

190

PH₃

Phosphine

¹A₁

C_3v

191

PH₃⁺

Phosphine cation

²A₁

C_3v

192

AsH₃

Arsine

¹A₁

C_3v

193

AsH₃⁺

Arsine cation

²A₁

C_3v

194

NH₄

Ammonium radical

195

NH₄⁺

ammonium cation

¹A₁

T_d

196

PH₄

Phosphoranyl radical

197

PH₄⁺

phosphonium cation

198

Oxygen atom

³S

K_h

199

O^-

Oxygen atom anion

²P

K_h

200

O⁺

Oxygen atom cation

⁴S

K_h

201

Sulfur atom

³P

K_h

202

Sulfur atom

203

S^-

Sulfur atom anion

²P

K_h

204

Selenium atom

³P

K_h

205

Se^-

Selenium atom anion

²P

K_h

206

Se⁺

Selenium atom cation

⁴S

K_h

207

Hydroxyl-d

²Π

C_∞v

208

Hydroxyl radical

²Π

C_∞v

209

OH^-

hydroxide anion

¹Σ

C_∞v

210

OH⁺

hydoxyl cation

³Σ

C_∞v

211

OH⁺

hydoxyl cation

³Π

C_∞v

212

OH⁺

hydoxyl cation

¹Σ

C_∞v

213

Mercapto-d

²Π

C_∞v

214

Mercapto radical

²Π

C_∞v

215

HS^-

mercapto anion

¹Σ

C_∞v

216

HS⁺

sulfur monohydride cation

³Σ

C_∞v

217

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

218

HSe

Selenium monohydride

²Π

C_∞v

219

HSe^-

selenium monohydride anion

¹Σ

C_∞v

220

HSe⁺

selenium monohydride cation

³Σ

C_∞v

221

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

222

D₂O

Deuterium oxide

¹A₁

C_2v

223

H₂O

Water

¹A₁

C_2v

224

H₂O^-

water anion

²A₁

C_2v

225

H₂O^-

water anion

²A^'

C_s

226

H₂O⁺

water cation

²B₁

C_2v

227

HDO

Water-d1

¹A₁

C_2v

228

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

229

H₂S

Hydrogen sulfide

¹A₁

C_2v

230

H₂S^-

Hydrogen sulfide anion

²B₂

C_2v

231

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

232

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

233

H₂Se

Hydrogen selenide

¹A₁

C_2v

234

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

235

H₃O⁺

hydronium cation

¹A₁

C_3v

236

H₃S⁺

Sulfonium cation

¹A₁

C_3v

237

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

238

Fluorine atom

²P

K_h

239

F^-

Fluorine atom anion

¹S

K_h

240

F⁺

Fluorine atom cation

³S

K_h

241

F⁺

Fluorine atom cation

¹D

K_h

242

Chlorine atom

²P

K_h

243

Cl^-

Chlorine atom anion

¹S

K_h

244

Cl⁺

Chlorine atom cation

³P

K_h

245

Cl⁺

Chlorine atom cation

¹D

K_h

246

Bromine atom

²P

K_h

247

Br^-

Bromine atom anion

¹S

K_h

248

Br⁺

Bromine atom cation

³P

K_h

249

Hydrofluoric acid-d

¹Σ

C_∞v

250

Hydrogen fluoride

¹Σ

C_∞v

251

HF^-

hydrogen fluoride anion

²Σ

C_∞v

252

HF⁺

hydrogen fluoride cation

²Π

C_∞v

253

DCl

Hydrochloric acid-d

¹Σ

C_∞v

254

HCl

Hydrogen chloride

¹Σ

C_∞v

255

HCl^-

hydrogen chloride anion

²Σ

C_∞v

256

HCl⁺

hydrogen chloride cation

²Π

C_∞v

257

HBr

hydrogen bromide

¹Σ

C_∞v

258

HBr^-

hydrogen bromide anion

²Σ

C_∞v

259

HBr⁺

hydrogen bromide cation

²Π

C_∞v

260

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

261

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

262

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

263

Neon atom

¹S

K_h

264

Neon atom

265

Ne^-

Neon atom anion

²S

K_h

266

Ne⁺

Neon atom cation

²P

K_h

267

Argon atom

¹S

K_h

268

Ar^-

Argon atom anion

²S

K_h

269

Ar⁺

Argon atom cation

²P

K_h

270

Krypton atom

¹S

K_h

271

Kr⁺

Krypton cation

²P

K_h

272

HeLi⁺

Helium Lithium cation

273

NeH

neon hydrogen

²Σ

C_∞v

274

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

275

ArH⁺

Argon hydride cation

¹Σ

C_∞v

276

KrH⁺

Protonated Krypton

¹Σ

C_∞v

277

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

278

Li₂

Lithium diatomic

¹Σ_g

D_∞v

279

Li₂

Lithium diatomic

³Σ_u

D_∞v

280

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

281

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

282

NaLi

lithium sodium

¹Σ

C_∞v

283

NaLi^-

lithium sodium anion

²Σ

C_∞v

284

NaLi⁺

lithium sodium cation

²Σ

C_∞v

285

LiK

Lithium Potassium

¹Σ

C_∞v

286

Na₂

Sodium diatomic

¹Σ_g

D_∞h

287

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

288

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

289

NaK

Sodium Potassium

¹Σ

C_∞v

290

NaK⁺

Sodium Potassium diatomic cation

291

K₂

Potassium diatomic

¹Σ_g

D_∞h

292

Cu₂

Copper diatomic

¹Σ_g

D_∞h

293

LiBe

Lithium Beryllium

²Σ

C_∞v

294

LiMg

Lithium magnesium

²Σ

C_∞v

295

NaBe

Sodium Beryllium

²Σ

C_∞v

296

NaMg

Sodium Magnesium

²Σ

C_∞v

297

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

298

Be₂

Beryllium diatomic

³Π_g

D_∞h

299

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

300

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

301

BeMg

Beryllium Magnesium

¹Σ

C_∞v

302

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

303

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

304

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

305

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

306

LiB

Lithium boride

³Π

C_∞v

307

LiAl

Lithium Aluminum

308

NaAl

Sodium aluminum

¹Σ

C_∞v

309

BeB

Beryllium monoboride

²Π

C_∞v

310

B₂

Boron diatomic

³Σ_g

D_∞h

311

B₂

Boron diatomic

¹Σ_g

D_∞h

312

B₂

Boron diatomic

⁵Σ_u

D_∞h

313

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

314

B₂⁺

Boron diatomic cation

²Π

D_∞h

315

BAl

Boron Aluminum

³Σ

C_∞v

316

Al₂

Aluminum diatomic

³Σ_g

D_∞h

317

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

318

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

319

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

320

BGa

Boron Gallium

³Σ

C_∞v

321

AlGa

Aluminum Gallium

³Σ

C_∞v

322

AlGa

Aluminum Gallium

¹Σ

C_∞v

323

Ga₂

Gallium diatomic

³P_iu

324

HBBH

Diborane(2)

³Σ_G

D_∞h

325

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

326

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

327

B₂H₆

Diborane

¹A_g

D_2h

328

B₂H₆⁺

Diborane cation

329

Al₂H₆

dialane

¹A_G

D_2h

330

Ga₂H₆

digallane

¹A_G

D_2h

331

BeC

Beryllium Carbide

³Σ^-

C_∞v

332

BeC

Beryllium Carbide

333

CaC

Calcium monocarbide

334

boron monocarbide

⁴Σ^-

C_∞v

335

boron monocarbide

²Π

C_∞v

336

BC^-

boron monocarbide anion

³Π_u

C_∞v

337

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

338

BC⁺

boron monocarbide cation

³Σ

C_∞v

339

BC⁺

boron monocarbide cation

¹Σ

C_∞v

340

AlC

Aluminum carbide

⁴Σ

C_∞v

341

BSi

Boron silicide

⁴Σ

C_∞v

342

BSi

Boron silicide

²Σ

C_∞v

343

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

344

C₂

Carbon diatomic

³Π_u

D_∞h

345

C₂

Carbon diatomic

³Σ_g^-

346

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

347

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

348

C₂⁺

carbon diatomic cation

²Π

D_∞h

349

SiC

silicon monocarbide

³Σ

C_∞v

350

SiC

silicon monocarbide

¹Σ

C_∞v

351

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

352

SiC⁺

silicon monocarbide cation

²Π

C_∞v

353

Si₂

Silicon diatomic

³Σ_g

D_∞h

354

Si₂

Silicon diatomic

¹Σ_g

D_∞h

355

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

356

Si₂⁺

silcon diatomic cation

²Π

D_∞h

357

GeC

Germanium monocarbide

¹Σ

C_∞v

358

GeC

Germanium monocarbide

359

SiGe

Silicon Germanium

360

Ge₂

Germanium diatomic

³Σ_g

D_∞h

361

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

362

C₂H

Ethynyl radical

²Σ

C_∞v

363

C₂H^-

Ethynyl anion

¹Σ

C_∞v

364

C₂H⁺

Ethynyl cation

³Π

C_∞v

365

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

366

ZnCH₂

Zinc methylene

³B₁

C_2v

367

ZnCH₂

Zinc methylene

¹A₁

C_2v

368

ZnCH₂

Zinc methylene

¹A^'

C_s

369

C₂H₂

Acetylene

¹Σ_g

D_∞h

370

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

371

C₂H₂⁺

acetylene cation

372

CCH₂

vinylidene

¹A₁

C_2v

373

CCH₂

vinylidene

³B₂

C_2v

374

H₂CC^-

vinylidene anion

375

HCCH^-

acetylene anion

376

HCCH^-

acetylene anion

377

CH₃Li

methyl lithium

¹A₁

C_3v

378

CuCH₃

monomethyl copper

¹A₁

C_3v

379

ZnCH₃

Zinc monomethyl

²A₁

C_3v

380

CH₂BH

methyleneborane

¹A₁

C_2v

381

C₂H₃

vinyl

²A^'

C_s

382

C₂H₃^-

vinyl anion

¹A^'

C_s

383

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

384

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

385

C₂H₄

Ethylene

¹A_g

D_2h

386

C₂H₄^-

Ethylene anion

²B_2g

D_2h

387

C₂H₄^-

Ethylene anion

²A_g

C_2h

388

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

389

C₂H₄⁺

Ethylene cation

²B₃

D₂

390

CH₃CH

methylmethylene

³A^"

C_s

391

CH₂SiH₂

silaethylene

¹A₁

C_2v

392

Si₂H₄

Disilene

393

CH₃BH₂

methylborane

¹A^'

C_s

394

C₂H₅

Ethyl radical

²A^'

C_s

395

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

396

C₂H₅⁺

Ethyl cation

¹A^'

C_s

397

C₂H₆

Ethane

¹A_1g

D_3d

398

C₂H₆

Ethane

¹A₁^'

D_3h

399

C₂H₆⁺

ethane cation

²B_g

C_2h

400

C₂H₆⁺

ethane cation

²A_g

C_i

401

CH₃SiH₃

methyl silane

¹A₁

C₃

402

Si₂H₆

disilane

¹E_u

D_3d

403

GeH₃CH₃

methyl germane

¹A₁

C_3v

404

C₂H₇⁺

Ethane, protonated

¹A

C₂

405

LiN

Lithium Nitride

³Σ

C_∞v

406

LiN

Lithium Nitride

¹Σ

C_∞v

407

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

408

LiP

Lithium monophosphide

409

LiP

Lithium monophosphide

410

BeN

Beryllium mononitride

⁴Σ

C_∞v

411

BeN

Beryllium mononitride

²Π

C_∞v

412

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

413

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

414

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

415

MgN

Magnesium Nitride

416

MgN

Magnesium Nitride

417

BN^-

boron nitride anion

²Σ

C_∞v

418

AlN^-

aluminum mononitride anion

²Σ

C_∞v

419

AlN⁺

aluminum mononitride cation

²Π

C_∞v

420

Boron monophosphide

³Π

C_∞v

421

Boron monophosphide

¹Σ

C_∞v

422

AlP

Aluminum monophosphide

³Σ

C_∞v

423

AlP

Aluminum monophosphide

³Π

C_∞v

424

AlP

Aluminum monophosphide

¹Σ

C_∞v

425

GaP

Gallium monophosphide

³Σ

C_∞v

426

GaP

Gallium monophosphide

¹Σ

C_∞v

427

GaAs

Gallium arsenide

³Π

428

GaAs

Gallium arsenide

¹Σ

429

boron nitride

³Π

C_∞v

430

boron nitride

¹Σ

C_∞v

431

BN⁺

boron nitride cation

²Π

C_∞v

432

AlN

Aluminum nitride

³Π_i

C_∞v

433

AlN

Aluminum nitride

¹Σ

C_∞v

434

Cyano radical

²Σ

C_∞v

435

CN^-

cyanide anion

¹Σ

C_∞v

436

CN⁺

Cyano cation

¹Σ

C_∞v

437

Carbon monophosphide

²Σ

C_∞v

438

CP^-

carbon monophosphide anion

¹Σ

C_∞v

439

CP⁺

carbon monophosphide cation

³Σ

C_∞v

440

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

441

SiN

Silicon nitride

²Σ

C_∞v

442

SiN^-

silicon mononitride anion

¹Σ

C_∞v

443

SiN⁺

silicon mononitride cation

³Π

C_∞v

444

SiP

Silicon monophosphide

²Π

C_∞v

445

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

446

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

447

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

448

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

449

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

450

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

451

Phosphorus mononitride

¹Σ

C_∞v

452

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

453

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

454

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

455

AsN

Arsenic mononitride

¹Σ

C_∞v

456

As₂

Arsenic diatomic

¹Σ_g

D_∞h

457

HNB

hydrogen nitrogen boron

²Σ

C_∞v

458

HNC

hydrogen isocyanide

¹Σ

C_∞v

459

HCN

Hydrogen cyanide

¹Σ

C_∞v

460

HCN^-

Hydrogen cyanide anion

²A^'

C_s

461

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

462

HNC⁺

hydrogen isocyanide cation

463

HCP

Phosphaethyne

¹Σ

C_∞v

464

NNH

Dinitrogen monohydride

²A^'

C_s

465

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

466

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

467

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

468

LiNH₂

lithium amide

469

HBNH

Boranimine

¹Σ

C_∞v

470

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

471

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

472

HCNH

methyleneazane

²A^'

CS cis

473

HCNH

methyleneazane

²A^'

CS trans

474

N₂H₂

(E)-diazene

¹A_g

C_2h

475

N₂H₂

(Z)-Diazene

¹A₁

C_2v

476

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

477

CH₂NH

Methanimine

¹A^'

C_s

478

CH₂NH⁺

Methanimine cation

479

CHNH₂

aminomethylene

480

CHNH₂⁺

Aminocarbene cation

481

CH₂PH

Phosphaethene

¹A^'

C_s

482

BH₂NH₂

Boranamine

483

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

484

N₂H₄

Hydrazine

¹A

C₂

485

N₂H₄⁺

hydrazine cation

²A_G

C_2h

486

P₂H₄

Diphosphine

¹A

C₂

487

CH₃NH₂

methyl amine

¹A^'

C_s

488

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

489

CH₃PH₂

Methyl phosphine

¹A^'

C_s

490

SiH₃NH₂

Silane, amino

491

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

492

BH₃PH₃

borane phosphine

493

BH₃NH₃

borane ammonia

¹A₁

C_3v

494

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

495

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

496

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

497

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

498

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

499

N₂H₇⁺

ammonia ammonium dimer

500

LiO

lithium oxide

²Σ

C_∞v

501

LiO^-

lithium oxide anion

¹Σ

C_∞v

502

LiO^-

lithium oxide anion

³Σ

C_∞v

503

LiO⁺

lithium oxide cation

³Σ

C_∞v

504

LiO⁺

lithium oxide cation

¹Σ

C_∞v

505

LiS

Lithium monosulfide

²Π

C_∞v

506

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

507

NaO

sodium monoxide

²Σ

C_∞v

508

NaO^-

sodium oxide anion

¹Σ

C_∞v

509

NaO⁺

sodium oxide cation

³Σ

C_∞v

510

Potassium monoxide

²Σ

C_∞v

511

KO⁺

Potassium monoxide cation

³Σ

C_∞v

512

NaS

Sodium sulfide

²Π

C_∞v

513

CuO

Copper Monoxide

²Π

C_∞v

514

BeO

beryllium oxide

¹Σ

C_∞v

515

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

516

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

517

BeS

beryllium sulfide

¹Σ

C_∞v

518

MgO

magnesium oxide

¹Σ⁺

C_∞v

519

MgO^-

magnesium oxide anion

²Σ

C_∞v

520

MgO⁺

magnesium oxide cation

²Π

C_∞v

521

CaO

Calcium monoxide

¹Σ

C_∞v

522

MgS

magnesium sulfide

¹Σ

C_∞v

523

MgS^-

magnesium sulfide anion

²Σ

C_∞v

524

MgS⁺

magnesium sulfide cation

²Π

C_∞v

525

CaS

Calcium sulfide

¹Σ

C_∞v

526

ZnO

zinc monoxide

¹Σ

C_∞v

527

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

528

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

529

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

530

boron monoxide

²Σ

C_∞v

531

BO^-

boron monoxide anion

¹Σ

C_∞v

532

AlO

Aluminum monoxide

²Σ

C_∞v

533

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

534

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

535

boron sulfide

²Σ

C_∞v

536

BS^-

boron monosulfide anion

¹Σ

C_∞v

537

BS⁺

boron monosulfide cation

¹Σ

C_∞v

538

AlS

Aluminum sulfide

²Σ

C_∞v

539

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

540

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

541

ScO

Scandium monoxide

²Σ

C_∞v

542

BO⁺

boron monoxide cation

¹Σ

C_∞v

543

Carbon monoxide

¹Σ

C_∞v

544

Carbon monoxide

³Π

C_∞v

545

CO^-

carbon monoxide anion

²Π

C_∞v

546

CO⁺

carbon monoxide cation

²Σ

C_∞v

547

carbon monosulfide

¹Σ

C_∞v

548

CS^-

carbon monosulfide anion

²Π

C_∞v

549

CS⁺

carbon monosulfide cation

²Σ

C_∞v

550

SiO

Silicon monoxide

¹Σ

C_∞v

551

SiO^-

silicon monoxide anion

²Π

C_∞v

552

SiO⁺

silicon monoxide cation

²Σ

C_∞v

553

SiS

silicon monosulfide

¹Σ

C_∞v

554

SiS^-

silicon monosulfide anion

²Π

C_∞v

555

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

556

TiO

Titanium monoxide

³Δ

C_∞v

557

CSe

Carbon monoselenide

¹Σ

C_∞v

558

CSe^-

Carbon monoselenide anion

²Π

C_∞v

559

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

560

GeO

Germanium monoxide

¹Σ

C_∞v

561

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

562

GeS

Germanium monosulfide

¹Σ

C_∞v

563

SiSe

Silicon Monoselenide

564

SiSe⁺

Silicon Monoselenide cation

565

Nitric oxide

²Π

C_∞v

566

NO^-

nitric oxide anion

³Σ

C_∞v

567

NO^-

nitric oxide anion

¹Δ

C_∞v

568

NO⁺

nitric oxide cation

¹Σ

C_∞v

569

Mononitrogen monosulfide

²Π

C_∞v

570

NS^-

nitrogen sulfide anion

³Σ

C_∞v

571

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

572

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

573

Phosphorus monoxide

²Π

C_∞v

574

phosphorus sulfide

²Σ

C_∞v

575

Vanadium monoxide

⁴Σ^-

576

AsO

Arsenic monoxide

²Π

C_∞v

577

NSe

Nitrogen monoselenide

²Π

C_∞v

578

AsS

Arsenic monosulfide

²Π

C_∞v

579

PSe

Phosphorus monoselenide

²Π

C_∞v

580

AsSe

Arsenic monoselenide

²Π

C_∞v

581

O₂

Oxygen diatomic

³Σ_g

D_∞h

582

O₂

Oxygen diatomic

¹Δ_g

D_∞h

583

O₂^-

oxygen diatomic anion

²Π

D_∞h

584

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

585

Sulfur monoxide

³Σ

C_∞v

586

Sulfur monoxide

¹Σ

C_∞v

587

SO^-

sulfur monoxide anion

²Π

C_∞v

588

SO⁺

sulfur monoxide cation

²Π

C_∞v

589

S₂

Sulfur diatomic

³Σ_g

D_∞h

590

S₂

Sulfur diatomic

¹Σ

D_∞h

591

S₂^-

sulfur diatomic anion

²Π

D_∞h

592

S₂⁺

sulfur diatomic cation

²Π

D_∞h

593

SeO

Selenium monoxide

³Σ

C_∞v

594

SeO

Selenium monoxide

¹?

C_∞v

595

SeO^-

selenium monoxide anion

²Π

C_∞v

596

SeO⁺

selenium monoxide cation

²Π

C_∞v

597

SeS

Selenium monosulfide

³Σ

C_∞v

598

SeS^-

selenium monosulfide anion

²Π

C_∞v

599

SeS⁺

selenium monosulfide cation

²Π

C_∞v

600

Se₂

Selenium diatomic

³Σ_g

D_∞h

601

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

602

Se₂^-

selenium diatomic anion

²Π

D_∞h

603

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

604

LiOH

lithium hydroxide

¹Σ

C_∞v

605

NaOH

sodium hydroxide

¹Σ

C_∞v

606

KOH

Potassium hydroxide

¹Σ

C_∞v

607

BeOH

beryllium monohydroxide

²A^'

C_s

608

BeOH

beryllium monohydroxide

²Σ

C_∞v

609

MgOH

magnesium hydroxide

²A^'

C_s

610

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

611

HBO

Boron hydride oxide

¹Σ

C_∞v

612

HBS

hydrogen boron sulfide

¹Σ

C_∞v

613

COH

Hydroxymethylidyne

614

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

615

HCO

Formyl radical

²A^'

C_s

616

HCO^-

formyl anion

¹A^'

C_s

617

HCO⁺

Formyl cation

¹Σ

C_∞v

618

HCS

Thioformyl radical

²A^'

C_s

619

HCS^-

Thioformyl anion

¹A^'

C_s

620

HCS^-

Thioformyl anion

³A^"

C_s

621

HCS⁺

Thioformyl cation

¹Σ

C_∞v

622

HNO

Nitrosyl hydride

¹A^'

C_s

623

HNO^-

Nitrosyl hydride anion

²A^"

C_s

624

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

625

NOH

Hydroxyimidogen

³A^"

C_s

626

NOH⁺

O-protonated nitric oxide

²A^'

C_s

627

HNS

Sulfur imide

¹A^'

C_s

628

HO₂

Hydroperoxy radical

²A^"

C_s

629

HO₂^-

Hydroperoxy anion

¹A^'

C_s

630

HO₂⁺

Hydroperoxy cation

³A^"

C_s

631

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

632

HSO⁺

Sulfur Monoxide, S-protonated

633

SOH

Sulfur Hydroxide

634

SOH⁺

Sulfur Monoxide, protonated

635

HS₂

Thiosulfeno radical

²A^"

C_s

636

H₂CO

Formaldehyde

¹A₁

C_2v

637

H₂CO^-

formaldehyde anion

²A^'

C_s

638

H₂CO^-

formaldehyde anion

639

H₂CO⁺

formaldehyde cation

²B₂

C_2v

640

HOCH

hydroxycarbene

¹A^'

CS trans

641

HOCH

hydroxycarbene

¹A^'

CS cis

642

H₂CS

Thioformaldehyde

¹A₁

C_2v

643

H₂CS^-

thioformaldehyde anion

644

H₂CS^-

thioformaldehyde anion

645

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

646

H₂NO

nitroxide

²B₁

C_2v

647

H₂NO

nitroxide

²A^'

C_s

648

H₂O₂

Hydrogen peroxide

¹A

C₂

649

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

650

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

651

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

652

H₂OO

water oxide

653

HOSH

hydrogen thioperoxide

654

H₂S₂

Disulfane

¹A

C₂

655

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

656

CH₂OH

Hydroxymethyl radical

²A

C₁

657

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

658

CH₃O

Methoxy radical

²A^'

C₁

659

CH₃O^-

methoxy anion

¹A₁

C_3v

660

CH₃O⁺

Methoxy cation

³A₁

C_3v

661

CH₃S

thiomethoxy

²A^'

C_3v

662

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

663

NH₂OH

hydroxylamine

¹A^'

C_s

664

NH₂OH⁺

Hydroxylamine cation

665

NH₃O

Ammonia Oxide

¹A₁

C_3v

666

H₂POH

Phosphinous acid

¹A₁^'

CS trans

667

H₂POH

Phosphinous acid

¹A₁^'

CS cis

668

H₃PO

Phosphine oxide

¹A₁

C_3v

669

NH₂SH

Thiohydroxylamine

670

NH₂SH

Thiohydroxylamine

671

NH₃S

sulfidoazane

672

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

673

CH₃OH

Methyl alcohol

¹A^'

C_s

674

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

675

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

676

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

677

CH₃OH⁺

Methyl alcohol cation

²A

C₁

678

CH₃SH

Methanethiol

¹A^'

C_s

679

CH₃SH⁺

Methanethiol cation

²A^"

C_s

680

SiH₃OH

silanol

681

CH₃SeH

Methane selenol

¹A^'

C_s

682

NH₂OH₂⁺

protonated hydroxylamine

683

NH₃OH⁺

N-protonated hydroxylamine

684

H₂OH₂O

water dimer

¹A^'

C_s

685

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

686

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

687

H₂ONH₃

Water Ammonia Dimer

¹A^'

C₁

688

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

689

LiF

lithium fluoride

¹Σ

C_∞v

690

LiCl

lithium chloride

¹Σ

C_∞v

691

LiCl^-

lithium chloride anion

²Σ

C_∞v

692

LiCl⁺

lithium chloride cation

²Π

C_∞v

693

NaF

sodium fluoride

¹Σ

C_∞v

694

NaF^-

sodium fluoride anion

²Σ

C_∞v

695

NaF⁺

sodium fluoride cation

²Σ

C_∞v

696

Potassium Fluoride

¹Σ

C_∞v

697

NaCl

Sodium Chloride

¹Σ

C_∞v

698

NaCl^-

sodium chloride anion

²Σ

C_∞v

699

NaCl⁺

sodium chloride cation

²Π

C_∞v

700

KCl

Potassium Chloride

¹Σ

C_∞v

701

CuF

Copper monofluoride

¹Σ

C_∞v

702

LiBr

Lithium Bromide

¹Σ

C_∞v

703

LiBr^-

lithium bromide anion

²Σ

C_∞v

704

LiBr⁺

lithium bromide cation

²Π

C_∞v

705

CuCl

Copper monochloride

¹Σ

C_∞v

706

NaBr

Sodium Bromide

¹Σ

C_∞v

707

NaBr^-

sodium bromide anion

²Σ

C_∞v

708

NaBr⁺

sodium bromide cation

²Π

C_∞v

709

KBr

Potassium Bromide

¹Σ

C_∞v

710

LiF^-

lithium fluoride anion

²Σ

C_∞v

711

LiF⁺

lithium fluoride cation

²Π

C_∞v

712

BeF

Beryllium monofluoride

²Σ

C_∞v

713

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

714

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

715

BeCl

beryllium monochloride

²Σ

C_∞v

716

MgF

Magnesium monofluoride

²Σ

C_∞v

717

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

718

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

719

CaF

Calcium monofluoride

²Σ

C_∞v

720

MgCl

magnesium monochloride

²Σ

C_∞v

721

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

722

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

723

CaCl

calcium monochloride

²Σ

C_∞v

724

TiCl

Titanium Monochloride

⁴Σ

C_∞v

725

ZnF

Zinc monofluoride

²Σ

C_∞v

726

ZnF^-

Zinc monofluoride anion

¹Σ

C_∞v

727

ZnCl

Zinc monochloride

²Σ

C_∞v

728

CaBr

Calcium monobromide

729

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

730

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

731

Boron monofluoride

¹Σ

C_∞v

732

BF^-

Boron monofluoride anion

²Π

C_∞v

733

BF⁺

Boron monofluoride cation

²Σ

C_∞v

734

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

735

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

736

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

737

BCl

boron monochloride

¹Σ

C_∞v

738

BCl^-

boron monochloride anion

²Π

C_∞v

739

BCl⁺

boron monochloride cation

²Σ

C_∞v

740

AlCl

Aluminum monochloride

¹Σ

C_∞v

741

AlCl^-

aluminum monochloride anion

²Π

C_∞v

742

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

743

ScF

Scandium monofluoride

¹Σ

C_∞v

744

GaF

Gallium monofluoride

¹Σ

C_∞v

745

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

746

AlBr

Aluminum monobromide

747

GaCl

Gallium monochloride

¹Σ_G

C_∞v

748

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

749

Fluoromethylidyne

²Π

C_∞v

750

CF^-

carbon monofluoride anion

³Σ

C_∞v

751

CF^-

carbon monofluoride anion

¹Σ

C_∞v

752

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

753

CCl

carbon monochloride

²Π

C_∞v

754

CCl^-

carbon monochloride anion

³Σ

C_∞v

755

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

756

SiF

silicon monofluoride

²Π

C_∞v

757

SiF^-

silicon monofluoride anion

³Σ

C_∞v

758

SiF^-

silicon monofluoride anion

¹Σ

C_∞v

759

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

760

SiCl

Clorosilylidyne

²Π

C_∞v

761

SiCl^-

silicon monochloride anion

³Σ

C_∞v

762

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

763

CBr

Carbon monobromide

²Π

C_∞v

764

GeF

Germanium monofluoride

²Π

C_∞v

765

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

766

GeCl

Germanium monochloride

²Π

C_∞v

767

GeCl⁺

Germanium monochloride cation

768

SiBr

Silicon monobromide

²Π

C_∞v

769

SiBr⁺

Silicon monobromide cation

770

nitrogen fluoride

³Σ

C_∞v

771

nitrogen fluoride

¹Σ

C_∞v

772

NF^-

nitrogen monofluorine anion

²Π

C_∞v

773

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

774

NCl

nitrogen monochloride

³Σ

C_∞v

775

NCl

nitrogen monochloride

¹Σ

C_∞v

776

NCl^-

nitrogen monochloride anion

²Π

C_∞v

777

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

778

phosphorus monofluoride

³Σ

C_∞v

779

phosphorus monofluoride

¹Δ

C_∞v

780

PF^-

phosphorus monofluoride anion

²Π

C_∞v

781

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

782

PCl

phosphorus chloride

³Σ

C_∞v

783

PCl

phosphorus chloride

¹Σ

C_∞v

784

PCl^-

phosphorus monochloride anion

²Π

C_∞v

785

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

786

AsF

Arsenic monofluoride

³Σ

C_∞v

787

AsF

Arsenic monofluoride

¹Δ

C_∞v

788

AsCl

Arsenic monochloride

³Σ

C_∞v

789

PBr

Phosphorus monobromide

790

Oxygen monofluoride

²Π

C_∞v

791

FO^-

flourine oxide anion

¹Σ

C_∞v

792

FO⁺

fluorine monoxide cation

³Σ

C_∞v

793

ClO

Monochlorine monoxide

²Π

C_∞v

794

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

795

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

796

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

797

Monosulfur monofluoride

²Π

C_∞v

798

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

799

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

800

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

801

SCl

sulfur monochloride

²Π

C_∞v

802

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

803

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

804

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

805

BrO

Bromine monoxide

²Π

C_∞v

806

SeF

Selenium monofluoride

²Π

C_∞v

807

SeCl

Selenium monochloride

²Π

C_∞v

808

BrCl

Bromine monochloride

¹Σ

C_∞v

809

F₂

Fluorine diatomic

¹Σ_g

D_∞h

810

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

811

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

812

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

813

ClF^-

clorine monofluoride anion

²Σ

C_∞v

814

ClF⁺

clorine monofluoride cation

²Π

C_∞v

815

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

816

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

817

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

818

BrF

Bromine monofluoride

¹Σ

C_∞v

819

BrF^-

bromine fluoride anion

²Σ

C_∞v

820

BrF⁺

bromine fluoride cation

²Π

C_∞v

821

BrCl^-

bromine chloride anion

²Σ

C_∞v

822

BrCl⁺

bromine chloride cation

²Π

C_∞v

823

Br₂

Bromine diatomic

¹Σ_g

D_∞h

824

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

825

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

826

HCF

Fluoromethylene

¹A^'

C_s

827

HCF

Fluoromethylene

³A^"

C_s

828

HCCl

Chloromethylene

¹A^'

C_s

829

HCCl

Chloromethylene

³A^"

C_s

830

CHBr

bromomethylene

¹A^'

C_s

831

CHBr

bromomethylene

³A^"

C_s

832

HOF

Hypofluorous acid

¹A^'

C_s

833

DOCl

Hypochlorous acid-d

¹A^'

C_s

834

HOCl

hypochlorous acid

¹A^'

C_s

835

HOCl⁺

hypochlorous acid cation

836

HOBr

Hypobromous acid

¹A^'

C_s

837

F₂H⁺

Fluorine, protonated

¹A^'

C_s

838

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

839

ClFH⁺

Chlorine fluoride, F-protonated

840

FClH⁺

Chlorine fluoride, Cl-protonated

841

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

842

CH₂Br

bromomethyl radical

²A^'

C_s

843

CH₂Br

bromomethyl radical

844

CH₂F

fluoromethyl radical

²A

C_s

845

CH₂F⁺

fluoromethyl cation

846

CH₂Cl⁺

chloromethyl cation

847

CH₂Cl

chloromethyl radical

²A^'

C_s

848

CH₂Cl

chloromethyl radical

²B₁

C_2v

849

NH₂F

monofluoroamine

¹A^'

C_s

850

NH₂Cl

chloramine

¹A^'

C_s

851

H₂F₂

Hydrogen fluoride dimer

¹A_g

C_s

852

CH₃F⁺

methyl fluoride cation

853

CH₃F

Methyl fluoride

¹A₁

C_3v

854

CD₃Cl

methyl chloride d3

¹A₁

C_3v

855

CH₃Cl

Methyl chloride

¹A₁

C_3v

856

SiH₃F

monofluorosilane

¹A₁

C_3v

857

SiH₃Cl

chlorosilane

¹A₁

C₁

858

CH₃Br

methyl bromide

¹A₁

C_3v

859

SiH₃Br

bromosilane

¹A₁

C_3v

860

CH₃ClH⁺

methyl chloride, protonated

861

NH₄Cl

Ammonium chloride

862

LiNe⁺

Lithium Neon cation

863

Ne₂

Neon diatomic

¹Σ_g

D_∞h

864

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

865

Ar₂

Argon diatomic

¹S_g

D_∞h

866

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

867

Li₃

Lithium trimer

²B₂

C_2v

868

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

869

C₃

carbon trimer

¹Σ_g

D_∞h

870

C₃

carbon trimer

¹A₁

C_2v

871

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

872

C₃H₃

cyclopropenyl radical

²A^'

C_s

873

C₃H₃^-

Propargyl anion

¹A^'

C_s

874

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

875

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

876

C₃H₄

cyclopropene

¹A₁

C_2v

877

CH₂CCH₂

allene

¹A₁

D_2d

878

CH₃CCH

propyne

¹A^'

C_3v

879

C₃H₅

Allyl radical

²A₂

C_2v

880

C₃H₅⁺

Allyl cation

¹A₁

C_2v

881

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

882

C₃H₆

Cyclopropane

¹A₁^'

D_3h

883

CH₂CHCH₃

Propene

¹A^'

C_s

884

C₃H₇

n-Propyl radical

²A^"

C₁

885

C₃H₇⁺

cyclopropane, protonated

886

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

887

C₃H₈

Propane

¹A₁

C_2v

888

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

889

Si₃H₈

trisilane

890

LiCN

lithium cyanide

¹Σ

C*V LiCN

891

LiCN

lithium cyanide

¹A^'

C_s

892

LiCN

lithium cyanide

¹Σ

C*V LiNC

893

NaCN

Sodium Cyanide

¹Σ

C_∞v

894

NaCN

Sodium Cyanide

¹A

C_s

895

NaCN

Sodium Cyanide

¹Σ

C_∞v

896

KCN

Potassium cyanide

¹Σ

C_∞v

897

KCN

Potassium cyanide

¹Σ

C_∞v

898

KCN

Potassium cyanide

¹A^'

C_s

899

ZnCN

Zinc monocyanide

²Σ

C_∞v

900

ZnNC

Zinc isocyanide

²Σ

C_∞v

901

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

902

NCN

Cyanoimidogen

³Σ_g

D_∞h

903

NCN

Cyanoimidogen

¹Σ_g

D_∞h

904

N₃

azide radical

²Π_g

D_∞h

905

N₃^-

azide anion

¹Σ_G

D_∞h

906

N₃⁺

azide cation

³Σ_g

D_∞h

907

N₃⁺

azide cation

³Σ

C_∞v

908

HCCN

cyanomethylene

³A^"

C_s

909

HCCN

cyanomethylene

³Σ

C_∞v

910

HCCN

cyanomethylene

911

HN₃

hydrogen azide

¹A^'

C_s

912

HN₃⁺

Hydrazoic acid cation

913

HNCNH

diiminomethane

¹A

C₂

914

CH₂N₂

diazirine

¹A₁

C_2v

915

CH₂NN

diazomethane

¹A₁

C_2v

916

NH₂CN

cyanamide

¹A^'

C_s

917

NH₂CN

cyanamide

¹A₁

C_2v

918

HNNNH⁺

1,2-Triazadienium

919

NH₂NN⁺

hydrazoic acid, protonated

920

CH₃CN

Acetonitrile

¹A₁

C_3v

921

CH₃CN^-

acetonitrile anion

²E

C_3v

922

CH₃CN^-

acetonitrile anion

²A^'

C_s

923

CH₃CN⁺

Acetonitrile cation

²E

C_3v

924

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

925

CH₃NC

methyl isocyanide

¹A₁

C_3v

926

CHNCH₂

2H-Azirine

927

CHNHCH

1H-Azirine

928

H₂CCNH

Ethenimine

929

H₂CNCH

methyleneaminomethylene

930

HCCNH₂

Ethynamine

931

HCNCH₂⁺

2H-Azirine cation

932

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

933

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

934

NH₂CNH⁺

cyanamide, cn protonated

935

NH₃CN⁺

cyanamide, amine protonated

936

CH₂CHNH

vinylazine

²A^"

CS cis

937

CH₂CHNH

vinylazine

²A^"

CS trans

938

NHCHNH₂

aminomethanimine

¹A

C₁

939

C₂H₅N

Aziridine

¹A^'

C₁

940

CH₂CHNH₂

aminoethene

¹A

C₁

941

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

942

CH₃CHNH

ethanimine

¹A^'

CS NH up

943

CH₃CHNH

ethanimine

¹A^'

CS NH down

944

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

945

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

946

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

947

CH₃CH₂NH₂

Ethylamine

948

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

949

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

950

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

951

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

952

Li₂O

dilithium oxide

¹Σ_g

D_∞h

953

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

954

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

955

Li₂S

dilithium sulfide

¹A₁

C_2v

956

Na₂O

disodium monoxide

¹Σ_g

Linear

957

Na₂O

disodium monoxide

¹A₁

C_2v

958

Na₂S

Sodium sulfide

959

NaO₂

Sodium superoxide

960

CCO

Dicarbon monoxide

³Σ

C_∞v

961

CCO

Dicarbon monoxide

¹Π

C_∞v

962

CNO^-

fulminate

¹Σ

C_∞v

963

NCO

isocyanato radical

²Π

C_∞v

964

NCO^-

cyanate

¹Σ

C_∞v

965

SCN

thiocyanato radical

²Π

C_∞v

966

SCN^-

thiocyanide anion

¹Σ

C_∞v

967

BO₂

Boron dioxide

²A^'

D_∞h

968

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

969

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

970

BO₂⁺

Boron dioxide cation

¹Π_g

D_∞h

971

N₂O

Nitrous oxide

¹Σ

C_∞v

972

N₂O^-

Nitrous oxide anion

²A^'

C_s

973

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

974

NNS

Nitrogen sulfide

¹Σ

C_∞v

975

CO₂

Carbon dioxide

¹Σ_g

D_∞h

976

CO₂^-

Carbon dioxide anion

²A₁

C_2v

977

CO₂^-

Carbon dioxide anion

²Π_u

D_∞h

978

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

979

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

980

OCS

Carbonyl sulfide

¹Σ

C_∞v

981

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

982

SiO₂

silicon dioxide

¹Σ_g

D_∞h

983

CS₂

Carbon disulfide

¹Σ_g

D_∞h

984

CS₂^-

Carbon disulfide anion

²A₁

C_2v

985

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

986

TiO₂

Titanium dioxide

¹A₁

C_2v

987

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

988

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

989

OCSe

Carbonyl selenide

¹Σ

C_∞v

990

SCSe

Carbon sulfide selenide

991

CSe₂

Carbon diselenide

¹A₁

D_∞h

992

NO₂

Nitrogen dioxide

²A₁

C_2v

993

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

994

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

995

NSO

sulfinyl amidogen

996

SNO

Nitrogen oxide sulfide

997

AsO₂

Aresenic dioxide

²A₁

C_2v

998

O₃

Ozone

¹A₁

C_s

999

O₃^-

Ozone anion

²B₁

C_2v

1000

O₃⁺

Ozone cation

²A₁

C_2v

1001

SO₂

Sulfur dioxide

¹A₁

C_2v

1002

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1003

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1004

SSO

Disulfur monoxide

¹A^'

C_s

1005

S₃

Sulfur trimer

¹A₁

C_2v

1006

S₃

Sulfur trimer

1007

S₃^-

Sulfur trimer anion

²B₁

C_2v

1008

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1009

SeO₂

Selenium dioxide

¹A₁

C_2v

1010

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1011

HCCO

ketenyl radical

²Π

C_∞v

1012

HCCO

ketenyl radical

²A^"

C_s

1013

HCNO

fulminic acid

¹Σ

C_∞v

1014

HCNO

fulminic acid

¹A^'

C_s

1015

HNCO

Isocyanic acid

¹A^'

C_s

1016

HOCN

cyanic acid

¹A^'

C_s

1017

HNCS

Isothiocyanic acid

1018

HSCN

thiocyanic acid

¹A^'

C_s

1019

HCO₂^-

formate anion

¹A₁

C_2v

1020

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1021

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1022

HCOO

formate neutral radical

²A^'

C_s

1023

HOCO

Hydrocarboxyl radical

¹A^'

cis

1024

HOCO

Hydrocarboxyl radical

¹A^'

trans

1025

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1026

HNO₂

Nitrous acid

¹A^'

C_s

1027

HNO₂⁺

nitrous acid cation

²A^'

C_s

1028

O₃H⁺

protonated ozone

¹A^'

C_s

1029

O₃H⁺

protonated ozone

1030

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1031

C₂H₂O

Oxirene

¹A₁

C_2v

1032

CH₂CO

Ketene

¹A₁

C_2v

1033

CH₂CO⁺

Ketene cation

²B₁

C_2v

1034

HCCOH

ethynol

¹A^'

C_s

1035

CH₂CS

Thioketene

1036

Be(OH)₂

Beryllium hydroxide

1037

Be(OH)₂

Beryllium hydroxide

1038

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1039

NH₂NO

Nitrosamide

¹A

C₁

1040

CH₂O₂

Dioxirane

¹A₁

C_2v

1041

H₂COO

Dioxymethyl radical

²A^'

C_s

1042

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1043

HCOOH

Formic acid

¹A^'

C_s

1044

HCOOH

Formic acid

1045

H₂O₃

Hydrogen trioxide

¹A

C₂

1046

HSSSH

trisulfane

¹A

C₂

1047

HSSSH

trisulfane

¹A^'

C_s

1048

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1049

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1050

BH₃CO

Borane carbonyl

¹A₁

C_3v

1051

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1052

CH₂CHO

Vinyloxy radical

²A^"

C_s

1053

CH₂COH⁺

ketene, protonated

1054

CH₃CO

Acetyl radical

²A^'

C_s

1055

CH₃CO^-

Acetyl anion

¹A^'

C_s

1056

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1057

CH₂NOH

formaldoxime

¹A^'

C_s

1058

CH₃NO

nitrosomethane

¹A^'

C_s

1059

CHONH₂

formamide

¹A^'

Planar

1060

CHONH₂

formamide

¹A

Non-Planar

1061

CNOH₃

1,2-oxaziridine

¹A

C₁

1062

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1063

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1064

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1065

CHSNH₂

thioformamide

1066

NHCHSH

Methanimidothioic acid

1067

CH₂OOH

CH2OOH radical

²A

C₁

1068

CH₃OO

methylperoxy radical

²A^"

C_s

1069

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1070

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1071

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1072

C₂H₄O⁺

ethylene oxide cation

1073

CH₂CHOH

ethenol

¹A^'

C_s

1074

CH₃CHO

Acetaldehyde

¹A^'

C_s

1075

CH₃CHO⁺

acetaldehyde cation

1076

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1077

C₂H₄S

Thiirane

¹A₁

C_2v

1078

CH₂CHSH

Ethenethiol

1079

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1080

NH₂CHOH⁺

Formamide, O-protonated

1081

CH₃OOH

Methyl peroxide

¹A

C₁

1082

CH₃SSH

Hydrogen methyl disulfide

1083

HSCH₂SH

Methanedithiol

1084

H₂OH₂CO

water formaldehyde dimer

¹A

C₁

1085

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1086

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1087

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1088

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1089

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1090

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1091

CH₃OCH₂

methoxymethyl radical

²A

C₁

1092

NH₂CH₂OH

aminomethanol

1093

CH₃CH₂OH

Ethanol

¹A^'

C_s

1094

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1095

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1096

CH₃CH₂SH

ethanethiol

¹A

C₁

1097

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1098

CH₃SCH₃⁺

dimethyl sulfide cation

1099

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1100

CH₃OHH₂O

methanol water dimer

¹A^'

C₁

1101

H₂OCH₃OH

water methanol dimer

¹A

C₁

1102

CuF₂

Copper difluoride

²Π_g

D_∞h

1103

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1104

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1105

FCN

Cyanogen fluoride

¹Σ

C_∞v

1106

ClCN

chlorocyanogen

¹Σ

C_∞v

1107

BrCN

Cyanogen bromide

¹Σ

C_∞v

1108

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1109

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1110

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1111

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1112

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1113

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1114

CaBr₂

Calcium dibromide

1115

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1116

FCO

Carbonyl fluoride

²A^'

C_s

1117

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1118

ClCO

carbonyl monochloride

²A^'

C_s

1119

BF₂

Boron difluoride radical

²A₁

C_2v

1120

FNO

Nitrosyl fluoride

¹A^'

C_s

1121

ClNO

Nitrosyl chloride

¹A^'

C_s

1122

FNS

Thionitrosyl fluoride

¹A^'

C_s

1123

FSN

Thiazyl fluoride

¹A^'

C_s

1124

OPCl

Phosphorus oxychloride

1125

BrNO

Nitrosyl bromide

¹A^'

C_s

1126

CF₂

Difluoromethylene

¹A₁

D_∞h

1127

CF₂

Difluoromethylene

³B₁

C_2v

1128

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1129

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1130

CFCl

chlorofluoromethylene

¹A^'

C_s

1131

SiF₂

Silicon difluoride

¹A₁

C_2v

1132

SiF₂

Silicon difluoride

³B₁

C_2v

1133

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1134

CCl₂

dichloromethylene

¹A₁

C_2v

1135

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1136

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1137

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1138

GeCl₂

Germanium dichloride

¹A₁

C_2v

1139

CBr₂

dibromomethylene

¹A₁

C_2v

1140

CBr₂

dibromomethylene

³B₁

C_2v

1141

FOO

Dioxygen monofluoride radical

²A^"

C_s

1142

ClOO

chloroperoxy radical

²A^"

C_s

1143

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1144

OClO

Chlorine dioxide

²B₁

D_∞h

1145

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1146

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1147

ClSO

Sulfur chloride oxide

²A^"

C_s

1148

ClS₂

Sulfur chloride

²A^"

C_s

1149

BrOO

Bromine dioxide

1150

OBrO

Bromine dioxide radical

²B₁

C_2v

1151

NF₂

Difluoroamino radical

²B₁

C_2v

1152

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1153

PF₂

Phosphorus difluoride

1154

FClO

chlorosyl fluoride

¹A^'

C_s

1155

F₂O

Difluorine monoxide

¹A₁

C_2v

1156

ClOF

Chlorine hypofluorite

¹A^'

C_s

1157

SF₂

sulfur difluoride

¹A₁

C_2v

1158

SF₂^-

sulfur difluoride anion

²A^'

C_s

1159

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1160

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1161

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1162

SCl₂

Sulfur dichloride

¹A₁

C_2v

1163

BrOCl

Bromine hypochlorite

¹A^'

C_s

1164

BrOBr

Bromine oxide

¹A₁

C_2v

1165

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1166

F₃^-

trifluoride anion

¹Σ

C_∞v

1167

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1168

SFCl

Sulfur chloride fluoride

1169

HCCF

Fluoroacetylene

¹Σ

C_∞v

1170

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1171

HCCCl

Chloroacetylene

¹Σ

C_∞v

1172

HCCBr

bromoacetylene

¹Σ

C_∞v

1173

HFCO

formyl fluoride

¹A^'

C_s

1174

HFCO⁺

formyl fluoride cation

²A^'

C_s

1175

COHCl

Formyl chloride

¹A^'

C_s

1176

COHBr

Formyl bromide

¹A^'

C_s

1177

BHF₂

Difluoroborane

¹A₁

C_2v

1178

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1179

CHCl₂

dichloromethyl radical

²B₁

C_2v

1180

CHCl₂

dichloromethyl radical

²A^'

C_s

1181

CHF₂

difluoromethyl radical

²A

C_s

1182

CHF₂⁺

difluoromethyl cation

1183

CHFCl

Chlorofluoromethyl radical

1184

CHFCl⁺

Chlorofluoromethyl cation

1185

CHCl₂⁺

dichloromethyl cation

1186

CHBr₂

dibromomethyl radical

1187

HOClO

Chlorous acid

¹A

C₁

1188

HOClO

Chlorous acid

¹A^'

C_s

1189

NHF₂

difluoramine

1190

NHCl₂

dichloroamine

1191

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1192

CH₂FCl

fluorochloromethane

¹A^'

C_s

1193

SiH₂F₂

difluorosilane

1194

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1195

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1196

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1197

CH₂Br₂

dibromomethane

¹A₁

C_2v

1198

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1199

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1200

CH₂CHF⁺

fluoroethene cation

²A^"

C_s

1201

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1202

C₂H₃Br

vinyl bromide

¹A^'

C_s

1203

CH₂FOH

fluoromethanol

1204

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1205

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1206

CHClCH₃

1-chloroethyl radical

²A

C₁

1207

C₂H₅F

fluoroethane

¹A^'

C_s

1208

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1209

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1210

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1211

C₄

Carbon tetramer

³Σ_g

D_∞h

1212

C₄

Carbon tetramer

1213

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1214

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1215

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1216

C₄H₂⁺

diacetlyene cation

1217

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1218

C₄H₄

cyclobutadiene

¹A_g

D_2h

1219

C₄H₄

cyclobutadiene

¹A_1g

D_4h

1220

C₄H₄

Tetrahedrane

1221

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1222

C₄H₆

1-Methylcyclopropene

¹A

C₁

1223

C₄H₆

Cyclobutene

¹A₁

C_2v

1224

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1225

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1226

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1227

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1228

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1229

C₄H₈

methylcyclopropane

¹A^'

C_s

1230

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1231

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1232

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1233

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1234

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1235

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1236

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1237

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1238

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1239

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1240

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1241

SiH(CH₃)₃

trimethylsilane

¹A₁

C_3v

1242

Li₃N

trilithium nitride

¹A^'

D_3h

1243

Li₃N

trilithium nitride

¹A₁

C_3v

1244

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1245

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1246

P₄

Phosphorus tetramer

¹A₁

T_d

1247

As₄

Arsenic tetramer

¹A₁

T_d

1248

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1249

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1250

H₂CNCN

cyanamide, methylene

1251

HNCCNH

Ethenediimine

1252

C₃H₃N

acrylonitrile

¹A^'

C_s

1253

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1254

CH₃N₃

methyl azide

¹A^'

C_s

1255

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1256

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1257

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1258

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1259

CH₅N₃

Guanidine

¹A

C₁

1260

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1261

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1262

H₂NCHCHNH₂

diaminoethylene

1263

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1264

CH₆N₃⁺

guanidinium

¹A₁

D₃

1265

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1266

CH₇N₃

triaminomethane

1267

C₄H₈

cyclobutane

¹A₁

D_2d

1268

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1269

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1270

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1271

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1272

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1273

N(SiH₃)₃

trisilylamine

1274

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1275

(CH₃)₃NH⁺

protonated trimethyl amine

1276

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1277

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1278

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1279

ONNO

NO dimer

¹A_g

trans C2H

1280

ONNO

NO dimer

¹A₁

cis C2V

1281

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1282

CO₃

Carbon trioxide

¹A₁

C_2v

1283

CO₃^--

carbonate

¹A₁^'

D_3h

1284

CS₃^--

Carbonotrithioate

1285

NO₃

Nitrogen trioxide

²A₁^'

all bonds equal

1286

NO₃

Nitrogen trioxide

²B₂

one long, two short

1287

NO₃^-

nitrate anion

¹A₁^'

D_3h

1288

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1289

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1290

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1291

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1292

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1293

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1294

SeO₃

selenium trioxide

¹A₁^'

D_3h

1295

S₄

Sulfur tetramer

1296

S₄

Sulfur tetramer

1297

S₄

Sulfur tetramer

1298

HCO₃^-

bicarbonate anion

¹A^'

C_s

1299

HNO₃

Nitric acid

¹A^'

C_s

1300

HSO₃

Hydroxysulfonyl radical

²A

C₁

1301

NH₂NO₂

nitramide

¹A^'

C_s

1302

C₃H₂O

Propadienal

1303

C₃H₂O

Propadienal

1304

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1305

H₂CO₃

Carbonic acid

¹A₁

C_2v

1306

H₂CO₃

Carbonic acid

1307

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1308

H₂SO₃

Sulfurous acid

¹A^'

C_s

1309

CH₃NCO

methylisocyante

1310

HOCH₂CN

cyanomethanol

1311

CH₃COO^-

acetate anion

¹A^'

eclipsed

1312

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1313

CH₃ONO

Methyl nitrite

¹A^'

C₁

1314

NH₂COOH

Carbamic acid

¹A^'

C_s

1315

NH₂COOH

Carbamic acid

¹A

C₁

1316

H₃BO₃

Boric acid

¹A^'

C_3h

1317

H₃AlO₃

Aluminum hydroxide

1318

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1319

C₃H₄O

2-Propyn-1-ol

¹A^'

C_s

1320

C₃H₄O

allenol

¹A^'

C_s

1321

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1322

C₃H₄O

Methylketene

¹A^'

C_s

1323

CH₂CHCHO

Acrolein

¹A^'

C_s

1324

NH₂CONH₂

Urea

¹A

C₂

1325

NH₂CONH₂

Urea

¹A^'

C_s

1326

NH₂CONH₂

Urea

¹A₁

C_2v

1327

NH₂CONH₂⁺

Urea cation

²A₂

C₂

1328

NH₂CSNH₂

Thiourea

¹A

C₂

1329

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1330

CH₃COOH

Acetic acid

¹A^'

C_s

1331

CH₃OCHO

methyl formate

¹A^'

C_s

1332

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1333

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1334

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1335

H₂OHCOOH

Water formic acid dimer 1

¹A

C₁

1336

H₂OHCOOH

Water formic acid dimer 2

¹A

C₁

1337

HCOOHH₂O

Formic acid water dimer

¹A

C₁

1338

HOCH₂OOH

hydroxy methyl peroxide

¹A

C₁

1339

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1340

CH₂C(OH)NH₂

1-amino vinyl alchohol

1341

CH₃C(OH)=NH

Ethaninidic acid

1342

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1343

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1344

CH₃CONH₂

Acetamide

¹A^'

C₁

1345

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1346

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1347

CH₃CSNH₂

Ethanethioamide

1348

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1349

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1350

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1351

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1352

C₃H₅OH

Cyclopropanol

¹A

C₁

1353

C₃H₆O

2-Propen-1-ol

¹A

C₁

1354

C₃H₆O

Acetone enol

¹A^'

C_s

1355

C₃H₆O

Oxetane

¹A₁

C_2v

1356

C₃H₆O

Oxetane

¹A^'

C_s

1357

CH₃CH₂CHO

Propanal

¹A^'

C_s

1358

CH₃COCH₃

Acetone

¹A₁

C_2v

1359

CH₃COCH₃

Acetone

³A^"

C_s

1360

C₃H₆S

Thietane

¹A^'

C_s

1361

C₃H₆S

Thiirane, methyl-

¹A

C₁

1362

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1363

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1364

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1365

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1366

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1367

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1368

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1369

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1370

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1371

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1372

H₂OCH₃OCH₃

water dimethylether dimer

¹A

C₁

1373

Li₂F₂

Lithium fluoride dimer

1374

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1375

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1376

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1377

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1378

FNO₂

Nitryl fluoride

¹A₁

C_2v

1379

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1380

ClNO₂

Nitryl chloride

¹A₁

C_2v

1381

ClONO

chlorine nitrite

¹A^'

CS cis

1382

BrONO

Bromine nitrite

¹A^'

CS cis

1383

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1384

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1385

CF₂O

Carbonic difluoride

¹A₁

C_2v

1386

CF₂O⁺

Carbonic difluoride cation

1387

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1388

CCl₂O

Phosgene

¹A₁

C_2v

1389

COBr₂

Carbonic dibromide

¹A₁

C_2v

1390

BF₃

Borane, trifluoro-

¹A^'

D_3h

1391

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1392

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1393

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1394

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1395

BF₃⁺

boron trifluoride cation

1396

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1397

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1398

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1399

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1400

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1401

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1402

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1403

BBr₃

Boron tribromide

¹A₁^'

D_3h

1404

ClO₃^-

chlorate anion

¹A₁

C_3v

1405

CF₃

Trifluoromethyl radical

²A₁

C_3v

1406

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1407

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1408

CF₂Cl

difluorochloromethyl radical

1409

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1410

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1411

CFCl₂

dichlorofluoromethyl radical

1412

CCl₃

Trichloromethyl radical

²A₁

C₃

1413

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1414

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1415

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1416

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1417

CBr₃

tribromomethyl radical

1418

FOOF

Perfluoroperoxide

¹A

C₂

1419

ClO₂F

Chloryl fluoride

¹A^'

C_s

1420

F₂SO

Thionyl Fluoride

¹A^'

C_s

1421

ClOOCl

Dichlorine dioxide

¹A

C₂

1422

FSSF

Difluorodisulfane

¹A

C₂

1423

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1424

SOCl₂

thionyl chloride

¹A^'

C_s

1425

SSCl₂

Thiothionyl chloride

1426

SeOCl₂

selenium oxychloride

¹A^'

C_s

1427

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1428

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1429

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1430

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1431

NCl₃

nitrogen trichloride

¹A₁

C_3v

1432

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1433

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1434

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1435

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1436

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1437

ClSSCl

Disulfur dichloride

¹A

C₂

1438

SF₃

Sulfur trifluoride

²A^'

C_s

1439

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1440

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1441

BrF₃

Bromine trifluoride

¹A₁

C_2v

1442

HClO₃

Chloric Acid

¹A^'

C_s

1443

HClO₃

Chloric Acid

¹A

C₁

1444

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1445

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1446

SiHF₃

trifluorosilane

1447

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1448

CDCl₃

trichloromethane-d

¹A₁

C_3v

1449

CHCl₃

Chloroform

¹A₁

C_3v

1450

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1451

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1452

CHFClBr

fluorochlorobromomethane

¹A

C₁

1453

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1454

CHBr₂F

dibromofluoromethane

1455

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1456

CHBr₃

bromoform

¹A₁

C_3v

1457

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1458

AsF₃H⁺

Arsenic trifluoride, protonated

1459

C₂H₂F₂

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

¹A_g

C_2h

1460

C₂H₂F₂

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

¹A₁

C_2v

1461

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1462

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1463

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1464

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1465

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1466

CHClCHCl

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

¹A_g

C_2h

1467

CHClCHCl

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

¹A₁

C_2v

1468

CHBrCHBr

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

1469

CHBrCHBr

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

1470

CH₃COF

Acetyl fluoride

¹A^'

NULL

1471

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1472

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1473

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1474

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1475

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1476

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1477

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1478

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1479

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1480

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1481

CH₂CHCH₂F

Allyl Fluoride

1482

CH₃CHCHF

trans-1-Fluoro-1-propene

1483

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1484

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1485

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1486

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1487

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1488

B₅H₉

pentaborane9

1489

C₅H₄

pentatetraene

1490

C₅H₅

cyclopentadienyl radical

²E₁^"

D_5h

1491

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1492

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1493

C₅H₆

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

¹A^'

C_s

1494

C₅H₆

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

¹A^'

C_s

1495

C₅H₆

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

¹A^'

C_s

1496

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1497

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1498

C₅H₆

Propellane

¹A₁

D_3h

1499

C₅H₇

1,3-pentadienyl radical

²B₁

C_2v

1500

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1501

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1502

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1503

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1504

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1505

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1506

C₅H₈

1,4-Pentadiene

¹A

C₂

1507

C₅H₈

1-pentyne

¹A^'

C_s

1508

C₅H₈

2,3-Pentadiene

¹A

C₁

1509

C₅H₈

Bicyclo[1.1.1]pentane

1510

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1511

C₅H₈

Cyclopentene

¹A^'

C_s

1512

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1513

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1514

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1515

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1516

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1517

C₅H₁₀

Cyclopentane

¹A

C₁

1518

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1519

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1520

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1521

C₅H₁₂

Pentane

¹A₁

C_2v

1522

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1523

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1524

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1525

C₃H₂N₂

Malononitrile

¹A₁

C_s

1526

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1527

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1528

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1529

C₄H₄N

pyrrolide radical

²A₂

C_2v

1530

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1531

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1532

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1533

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1534

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1535

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1536

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1537

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1538

C₄H₅N

Pyrrole

¹A₁

C_2v

1539

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1540

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1541

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1542

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1543

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1544

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1545

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1546

C₅H₈

Spiropentane

¹A₁

D_2d

1547

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1548

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1549

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

¹A

C₁

1550

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1551

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1552

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1553

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1554

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1555

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1556

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1557

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1558

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1559

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1560

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1561

SO₄^--

sulfate

¹A₁

T_d

1562

HOONO₂

peroxy nitric acid

¹A

C₁

1563

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1564

CHOCOOH

oxo acetic acid

¹A^'

C_s

1565

CHOOCHO

diformyl ether

1566

H₂SO₄

Sulfuric acid

¹A

C₁

1567

H₂SeO₄

Selenic acid

¹A

C₂

1568

C₃H₃NO

Isoxazole

¹A^'

C_s

1569

C₃H₃NO

Oxazole

¹A^'

C_s

1570

CH₃C(O)OO

acetyl peroxy radical

¹A^'

C_s

1571

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1572

H₃PO₄

Phosphoric Acid

¹A

C₃

1573

C₄H₄O

Furan

¹A₁

C₂

1574

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1575

C₄H₄S

Thiophene

¹A₁

C_2v

1576

C₄H₄Se

selenophene

1577

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1578

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1579

C₂H₄O₃

trioxolane124

¹A

C₂

1580

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1581

CH₂CHCONH₂

Acrylamide

¹A

C_s

1582

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1583

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1584

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1585

H₂NCH₂COOH

Glycine

¹A^'

C_s

1586

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1587

C₄H₆O

cis-2-butenal

¹A

C_s

1588

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1589

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1590

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1591

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1592

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1593

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1594

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1595

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1596

CH₂CHSCHCH₂

Divinyl sulfide

1597

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1598

C₃H₆O₂

1,3-Dioxolane

¹A

C₂

1599

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1600

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1601

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1602

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1603

C₃H₇NO

dimethylformamide

¹A^'

C_s

1604

C₃H₇NO

dimethylformamide

¹A

C₁

1605

C₃H₇NO

dimethylformamide

¹A^'

CS methyls geared

1606

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1607

C₄H₈O

Cyclobutanol

¹A^'

C₁

1608

CH₃COCH₂CH₃

2-Butanone

¹A^'

C_s

1609

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1610

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1611

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1612

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1613

C₃H₈O₂

1,3-Propanediol

¹A

C₁

1614

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1615

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

1616

C₃H₈O₂

Methane, dimethoxy-

¹A₁

C_2v

1617

C₃H₈O₂

Propylene glycol

¹A

C₁

1618

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1619

C₄H₁₀O

1-Butanol

¹A^'

C_s

1620

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1621

C₄H₁₀O

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

¹A

C₁

1622

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A^'

C_s

1623

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1624

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1625

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1626

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1627

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1628

C₄H₉SH

1-Butanethiol

1629

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1630

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1631

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1632

FNO₃

Fluorine nitrate

¹A^'

C_s

1633

ClONO₂

Chlorine nitrate

¹A^'

C_s

1634

BrONO₂

Bromine nitrate

¹A^'

C_s

1635

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1636

ClO₄^-

perchlorate anion

¹A₁

T_d

1637

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1638

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1639

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1640

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1641

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1642

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1643

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1644

CF₄

Carbon tetrafluoride

¹A₁

T_d

1645

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1646

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1647

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1648

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1649

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1650

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1651

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1652

CCl₄

Carbon tetrachloride

¹A₁

T_d

1653

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1654

CBrCl₂F

bromodichlorofluoromethane

1655

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1656

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1657

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1658

CBr₂ClF

dibromochlorofluoromethane

1659

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1660

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1661

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1662

CBr₄

Carbon tetrabromide

¹A₁

T_d

1663

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1664

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1665

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1666

SeF₄

Selenium tetrafluoride

1667

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1668

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1669

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1670

CHBrCF₂

1-Bromo-2,2-difluoroethylene

¹A^'

C_s

1671

HClO₄

perchloric acid

¹A

C_s

1672

HSO₃F

Fluorosulfonic acid

¹A

C₁

1673

CH₂ClCCCl

1,3-dichloropropyne

1674

CHCl₂CCH

3,3-dichloropropyne

1675

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1676

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1677

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1678

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1679

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1680

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

¹A^'

C_s

1681

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1682

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1683

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1684

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1685

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1686

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1687

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1688

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1689

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1690

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1691

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1692

CH₃CClCHCH₃

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

¹A^'

C_s

1693

CH₃CClCHCH₃

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

¹A^'

C_s

1694

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1695

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1696

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1697

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1698

C₂H₂N₂O

Furazan

1699

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1700

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1701

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1702

C₆H₄

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

¹A_g

C_s

1703

C₆H₄

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

¹A₁

C_2v

1704

C₆H₄

Benzyne

¹A₁

C_2v

1705

C₆H₆

Prismane

1706

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1707

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1708

C₆H₆

Benzene

¹A_1g

D_6h

1709

C₆H₆

Benzvalene

¹A₁

C_2v

1710

C₆H₆

Dewar Benzene

1711

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1712

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1713

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1714

C₆H₈

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

¹A_g

C_s

1715

C₆H₈

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

¹A^'

C_2h

1716

C₆H₈

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

¹A₁

C_2v

1717

C₆H₈

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

¹A₁

C_2v

1718

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1719

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1720

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1721

C₆H₈

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

¹A_g

D_2h

1722

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1723

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1724

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1725

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1726

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1727

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1728

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1729

C₆H₁₀

1-Hexyne

¹A^'

C_s

1730

C₆H₁₀

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

¹A_g

C_2h

1731

C₆H₁₀

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

¹A^'

C_s

1732

C₆H₁₀

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

¹A^'

C_s

1733

C₆H₁₀

2-Hexyne

¹A^'

C₁

1734

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1735

C₆H₁₀

cyclohexene

¹A

C₂

1736

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1737

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1738

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1739

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1740

C₆H₁₂

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

¹A

C_s

1741

C₆H₁₂

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

¹A_g

C_2h

1742

C₆H₁₂

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

¹A^'

C_s

1743

C₆H₁₂

(E)-2-Hexene

¹A^'

C_s

1744

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1745

C₆H₁₂

(E)-2-Hexene

¹A^'

C_s

1746

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1747

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1748

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1749

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1750

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1751

C₆H₁₂

3-methylenepentane

¹A

C₁

1752

C₆H₁₂

cis-1,2-dimethylcyclobutane

¹A^'

C_s

1753

C₆H₁₂

cis-1,3-dimethylcyclobutane

¹A₁

C_2v

1754

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1755

C₆H₁₂

Cyclohexane

¹A

twist boat

1756

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1757

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1758

C₆H₁₂

hex-1-ene

¹A^'

C_s

1759

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1760

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1761

C₆H₁₄

Hexane

¹A_g

C_2h

1762

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1763

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1764

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1765

N₃P₃

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

1766

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1767

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1768

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1769

CH₃N₅

5-Aminotetrazole

¹A

C₁

1770

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1771

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1772

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1773

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1774

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1775

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1776

B₃N₃H₆

borazine

¹A₁^'

D_3h

1777

C₆H₆

Fulvene

¹A₁

C_2v

1778

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1779

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1780

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1781

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1782

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1783

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1784

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1785

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1786

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1787

C₅H₉N

Pentanenitrile

¹A^'

C_s

1788

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1789

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1790

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1791

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1792

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1793

C₂O₄^--

oxalate anion

¹A_g

D_2h

1794

C₂O₄^--

oxalate anion

¹A₁

D_2d

1795

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1796

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1797

C₃H₂O₃

vinylene carbonate

1798

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1799

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1800

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1801

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1802

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1803

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1804

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1805

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1806

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1807

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1808

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1809

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1810

C₄H₅NS

4-Methylthiazole

¹A

C₁

1811

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1812

C₅H₆O

2H-Pyran

1813

C₅H₆O

2-methylfuran

¹A

C₁

1814

C₅H₆O

2-methylfuran

¹A^'

C_s

1815

C₅H₆O

3-Methylfuran

¹A^'

C_s

1816

C₅H₆O

Pentadienal

1817

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1818

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1819

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1820

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1821

C₄H₆O₂

2,3-Butanedione

¹A

C₂

1822

C₄H₆O₂

2,3-Butanedione

¹A_g

C_i

1823

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1824

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1825

C₄H₆OS

2,3-dihydrothiophene-2-ol

¹A

C₁

1826

C₄H₆OS

2,5-dihydrothiophene-3-ol

¹A

C₁

1827

C₄H₆OS

4,5-dihydrothiophene-2-ol

¹A

C₁

1828

C₄H₆OS

4,5-dihydrothiophene-3-ol

¹A

C₁

1829

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1830

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1831

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1832

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1833

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1834

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1835

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1836

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1837

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1838

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1839

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1840

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1841

C₄H₇NO

Methacrylamide

¹A

C₁

1842

C₄H₇NO

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

¹A^'

C₁

1843

HCONH₂CN₂H₄

formamide aminomethanimine dimer

¹A

C₁

1844

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1845

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1846

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1847

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1848

NH₂COOC₂H₅

Urethane

¹A

C₁

1849

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1850

C₅H₈O

Cyclopentanone

¹A

C₂

1851

C₅H₈O

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

¹A

C₁

1852

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1853

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1854

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1855

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1856

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1857

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1858

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1859

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1860

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1861

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1862

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1863

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1864

C₄H₉NO

Butanamide

¹A

C₁

1865

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1866

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1867

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1868

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1869

C₅H₁₀O

2-Pentanone

¹A^'

C_s

1870

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1871

C₅H₁₀O

Cyclopentanol

¹A

C₁

1872

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1873

C₅H₁₀O

Pentanal

¹A^'

C₁

1874

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1875

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1876

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1877

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1878

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1879

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1880

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1881

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1882

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1883

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

1884

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1885

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

1886

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

1887

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

1888

C₅H₁₂O

1-Pentanol

¹A^'

C_s

1889

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

1890

C₅H₁₂O

2-Pentanol

¹A

C₁

1891

C₅H₁₂O

3-Pentanol

¹A

C₁

1892

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

1893

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

1894

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

1895

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

1896

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

1897

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

1898

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

1899

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

1900

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

1901

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

1902

C₅H₁₂S

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

¹A^'

C₁

1903

C₄F₂

difluorobutadiyne

1904

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1905

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

1906

B₂F₄

Diboron tetrafluoride

¹A₁

D_2d

1907

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1908

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

1909

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1910

CFClCClF

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

¹A_G

C_2h

1911

CFClCFCl

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

¹A₁

C_2v

1912

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

1913

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1914

SiF₅^-

silicon pentafluoride anion

1915

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1916

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1917

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1918

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

1919

SF₅

Sulfur pentafluoride

²A₁

C_4v

1920

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1921

BrF₅

bromine pentafluoride

¹A₁

C_4v

1922

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1923

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1924

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1925

CHFClCHClF

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

¹A_G

C_i

1926

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1927

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1928

CHFClCHFCl

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

¹A

C₂

1929

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1930

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1931

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1932

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1933

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

1934

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

1935

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

1936

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

1937

C₄H₈Cl₂

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

¹A_g

C_i

1938

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

1939

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

1940

C₄H₈O₂

Butanoic acid

¹A

C₁

1941

C₆H₅CH₂

benzyl radical

²B₁

C_s

1942

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1943

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1944

C₆H₅CH₃

toluene

¹A^'

C_s

1945

C₇H₈

Norbornadiene

¹A₁

C_2v

1946

C₇H₁₂

Norbornane

¹A₁

C_2v

1947

C₇H₁₆

2-methylhexane

¹A

C₁

1948

C₇H₁₆

3-methylhexane

¹A

C₁

1949

C₇H₁₆

3-methylhexane

1950

C₇H₁₆

heptane

¹A₁

C_2v

1951

CH(CN)₃

tricyanomethane

1952

C₆H₅NH₂

aniline

¹A^'

C_s

1953

N₂O₅

Dinitrogen pentoxide

¹A^'

C_s

1954

N₂O₅

Dinitrogen pentoxide

C₂

1955

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

1956

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1957

C₅H₄O₂

furfural

¹A^'

OCCO cis

1958

C₅H₄O₂

furfural

¹A^'

OCCO trans

1959

C₅H₅NO

2(1H)-Pyridinone

¹A^'

C_s

1960

C₅H₅NO

2(3H)-Pyridinone

¹A

C_s

1961

C₅H₅NO

2(5H)-Pyridinone

¹A^'

C_s

1962

C₅H₅NO

2-Pyridinol

¹A^'

C_s

1963

C₅H₅NO

3(2H)-Pyridinone

¹A^'

C_s

1964

C₅H₅NO

3(4H)-Pyridinone

¹A^'

C₁

1965

C₅H₅NO

3(6H)-Pyridinone

¹A^'

C_s

1966

C₅H₅NO

3-Pyridinol

¹A^'

C_s

1967

C₅H₅NO

4(1H)-Pryidinone

¹A^'

C_s

1968

C₅H₅NO

4(3H)-Pryidinone

¹A^'

C_s

1969

C₅H₅NO

4-Pyridinol

¹A^'

C_s

1970

C₆H₆O

2,4-Cyclohexadienone

¹A

C_s

1971

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1972

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1973

C₅H₈O₂

Acetylacetone

¹A

C₂

1974

C₆H₁₀O

cyclohexanone

¹A^'

C_s

1975

C₆H₁₂O

Oxepane

1976

F₂CCCF₂

tetrafluoroallene

1977

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1978

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1979

CF₃COCl

trifluoroacetyl chloride

¹A^'

C_s

1980

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1981

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1982

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1983

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1984

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1985

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1986

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

¹A

C₁

1987

CF₃CHCl₂

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

¹A^'

C_s

1988

C₆H₅F

Fluorobenzene

¹A₁

C_2v

1989

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

1990

C₆H₅Br

bromobenzene

¹A₁

C_2v

1991

C₈H₆

Calicene

¹A₁

C_2v

1992

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

1993

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1994

C₈H₆

Pentalene

¹A_g

C_2h

1995

C₆H₅CHCH₂

Styrene

¹A^'

C_s

1996

C₈H₈

cubane

¹A_1G

O_h

1997

C₈H₈

cyclooctatetraene

¹A₁

D_2d

1998

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

1999

CH₃C₆H₄CH₃

meta-xylene

¹A^'

C_s

2000

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

2001

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

2002

C₈H₁₆

cyclooctane

¹A₁

D_4d

2003

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

2004

C₈H₁₈

Octane

¹A_G

C_2h

2005

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2006

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

2007

S₄N₄

Tetrasulfur tetranitride

2008

S₈

Octasulfur

¹A₁

D_4d

2009

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2010

C₄H₄N₂O₂

Uracil

¹A^'

C_s

2011

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2012

C₆H₅OCH₃

Anisole

¹A^'

C_s

2013

C₅H₉NO₂

Proline

¹A

C₁

2014

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

2015

C₆H₁₂O₂

Hexanoic acid

2016

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2017

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

2018

CF₂ClCF₂Cl

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

¹A_g

C_2h

2019

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

¹A^'

C_s

2020

CF₂ClCFCl₂

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

¹A

C₁

2021

CF₂ClCFCl₂

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

2022

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2023

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2024

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2025

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2026

C₆H₄Cl₂

1,4-dichlorobenzene

2027

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2028

C₉H₈

Indene

¹A^'

C_s

2029

C₉H₈

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

¹A₁

D_2d

2030

C(CN)₄

tetracyanomethane

¹A₁

T_d

2031

C₈H₇N

Indole

¹A^'

C_s

2032

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

2033

C₆H₅COOH

benzoic acid

¹A^'

C_s

2034

CH₃COC₆H₅

acetophenone

¹A

C₁

2035

CH₃COC₆H₅

acetophenone

¹A^'

C_s

2036

C₃Cl₃N₃

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

¹A₁^'

D_3h

2037

C₃F₆

hexafluoropropene

2038

C₈H₁₈O

1-Octanol

2039

C₁₀H₈

Azulene

¹A₁

C_2v

2040

C₁₀H₈

naphthalene

¹A_g

D_2h

2041

C₁₀H₁₆

adamantane

¹A₁

T_d

2042

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2043

C₆N₄^-

tetracyanoethylene anion

²B_2G

D_2h

2044

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2045

C₄F₆

perfluorobutadiene

¹A

C₂

2046

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2047

C₃F₈

perfluoropropane

¹A₁

C_2v

2048

Fe(C₅H₅)₂

ferrocene

¹A₁^'

D_5h

2049

C₁₂H₈

Acenaphthylene

¹A₁

C_2v

2050

C₁₂H₈

biphenylene

¹A_g

D_2h

2051

C₁₂H₁₀

biphenyl

¹A

D₂

2052

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

2053

S₂F₁₀

disulphur decafluoride

2054

C₁₄H₁₀

Anthracene

¹A_g

D_2h

2055

C₁₄H₁₀

Phenanthrene

¹A₁

C_2v

2056

C₁₂H₁₀N₂

azobenzene

¹A_G

C_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	P^-	Phosphorus atom anion	p-
15	P⁺	Phosphorus atom cation	p+
16	Sb	Antimony atom	sb
17	PH^-	phosphorus monohydride anion	ph-
18	PH⁺	phosphorus monohydride cation	ph+
19	SbH	Antimony monohydride	sbh
20	AsH₂⁺	Arsenic dihydride cation	ash2+
21	SbH₃	Stibine	sbh3
22	AsH₄⁺	Arsonium	ash4+
23	Cr	Chromium atom	cr
24	Te	Tellurium atom	te
25	Te⁺	Tellurium atom cation	te+
26	TeH	Telluryl radical	teh
27	H₂Te	Hydrogen Telluride	h2te
28	Mn	Manganese atom	mn
29	I	Iodine atom	iodine
30	I^-	Iodine atom anion	iodine-
31	I⁺	Iodine atom cation	iodine+
32	HI	Hydrogen iodide	hi
33	HI⁺	Hydrogen iodide cation	hi+
34	H₂I⁺	Iodonium	h2i+
35	Fe	Iron atom	fe
36	Xe	Xenon atom	xe
37	XeH⁺	Xenon, protonated	xeh+
38	Co	Cobalt atom	cobalt
39	Ni	Nickel atom	ni
40	LiBH₄	Lithium borohydride	libh4
41	Si₂H₂	disilyne	si2h2
42	C₂H₅^-	Ethyl anion	c2h5-
43	TiN	Titanium mononitride	tin
44	PN^-	phosphorus nitride anion	pn-
45	PN⁺	phosphorus nitride cation	pn+
46	AsP	Arsenic monophosphide	asp
47	SbN	Antimony nitride	sbn
48	HCP⁺	Phosphaethyne cation	hcp+
49	HCNH⁺	N-protonated HCN	hcnh+
50	H₂NN	Isodiazene	h2nn
51	LiSe	Lithium monoselenide	lise
52	GaS	Gallium monosulfide	gas
53	GeSe	Germanium monoselenide	gese
54	PO^-	phosphorus monoxide anion	po-
55	PO⁺	phosphorus monoxide cation	po+
56	PS^-	phosphorus monosulfide anion	ps-
57	PS⁺	phosphorus monosulfide cation	ps+
58	O₂^--	dioxygen dianion	o2--
59	TeO	Tellurium monoxide	teo
60	Te₂	Tellurium diatomic	te2
61	HNS^-	Sulfur imide anion	hns-
62	H₂CSe	Selenoformaldehyde	h2cse
63	H₂Se₂	hydrogen diselenide	h2se2
64	LiI	Lithium Iodide	lii
65	NaI	Sodium Iodide	nai
66	KI	Potassium Iodide	ki
67	ZnF⁺	Zinc monofluoride cation	znf+
68	BBr	Boron monobromide	bbr
69	AlI	Aluminum monoiodide	ali
70	GaBr	Gallium monobromide	gabr
71	NBr	nitrogen monobromide	nbr
72	SbF	Antimony monofluoride	sbf
73	SbCl	Antimony monochloride	sbcl
74	BrO^-	Bromine monoxide anion	bro-
75	BrO⁺	Bromine monoxide cation	bro+
76	SBr	Sulfur monobromide radical	sbr
77	SBr⁺	Sulfur monobromide cation	sbr+
78	IO	Iodine monoxide	io
79	SeBr	Selenium monobromide	sebr
80	IF	Iodine monofluoride	if
81	ICl	Iodine monochloride	icl
82	IBr	Iodine monobromide	ibr
83	I₂	Iodine diatomic	i2
84	I₂⁺	Iodine diatomic cation	i2+
85	HSiF	fluorosilylene	hsif
86	HSiCl	Chlorosilylene	hsicl
87	HSiBr	monobromosilylene	hsibr
88	HOI	Hypoiodous acid	hoi
89	FHF	Hydrogen difluoride	fhf
90	CD₃F	methylfluoride-d3	cd3f
91	CH₃Cl⁺	Methyl chloride cation	ch3cl+
92	GeH₃F	monofluorogermane	geh3f
93	GeH₃Cl	monochlorogermane	geh3cl
94	CH₃I	methyl iodide	ch3i
95	SiH₃I	Silyl Iodide	sih3i
96	NH₃Cl⁺	protonated monochloroammonia	nh3cl+
97	SiC₂	Silicon dicarbide	sic2
98	C₃H₃	Propargyl radical	propargyl
99	CH₃CHCH	1-propenyl radical	ch3chch
100	CH₃CHCH₃	Isopropyl radical	isopropyl
101	CuCN	Copper cyanide	cucn
102	AlCN	Aluminum monocyanide	alcn
103	AlNC	Aluminum isocyanide	alnc
104	CNN	Diazocarbene	cnn
105	HCNN	diazomethyl radical	hcnn
106	CH₃CHN	methylmethaniminyl radical	ch3chn
107	NH₂BHNH₂	diaminoborane	nh2bhnh2
108	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
109	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
110	LiO₂	Lithium dioxide	lio2
111	PPO	Phosphorus oxide phosphide	ppo
112	GeS₂	Germanium disulfide	ges2
113	SCTe	Carbon sulfide Telluride	scte
114	PO₂	Phosphorus dioxide	po2
115	PO₂^-	Phosphorus dioxide anion	po2-
116	PO₂⁺	Phosphorus dioxide cation	po2+
117	TeO₂	Tellurium Dioxide	teo2
118	CS₂H⁺	Carbon disulfide, protonated	cs2h+
119	HNNO	nitrosoazane	hnno
120	H₂CONH₂⁺	protonated formamide	h2conh2+
121	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
122	CH₂(OH)₂	methanediol	ch2o2h2
123	ICN	Cyanogen iodide	icn
124	FBO	Boron monofluoride monoxide	fbo
125	BeBr₂	Beryllium bromide	bebr2
126	INO	Nitrosyl iodide	ino
127	GeF₂	Germanium difluoride	gef2
128	FOO⁺	Fluorine dioxide cation	foo+
129	PF₂⁺	Phosphorus difluoride cation	pf2+
130	SeF₂	Selenium difluoride	sef2
131	SeCl₂	Selenium Dichloride	secl2
132	SBr₂	Sulfur dibromide	sbr2
133	SeBr₂	Selenium dibromide	sebr2
134	Br₃^-	tribromide anion	br3-
135	I₃^-	triiodide	i3-
136	CH₂FI	fluoroiodomethane	ch2fi
137	CH₂ClI	chloroiodomethane	ch2cli
138	CH₂BrI	bromoiodomethane	ch2bri
139	CH₂I₂	Diiodomethane	ch2i2
140	CH₃MgBr	Methyl Magnesium Bromide	ch3mgbr
141	C₂H₃I	Vinyl iodide	c2h3i
142	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
143	C₂H₅I	Ethyl iodide	c2h5i
144	KrF₂	Krypton difluoride	krf2
145	XeF₂	Xenon difluoride	xef2
146	CH₃CHCHCH₂	methylallyl radical	c4h7
147	B(CH₃)₃	trimethylborane	bme3
148	C₃H₇N	Azetidine	azet
149	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
150	Li₂O₂	dilithium dioxide	li2o2
151	Na₂O₂	disodium dioxide	na2o2
152	K₂O₂	dipotassium dioxide	k2o2
153	SO₃^--	Sulfate dianion	so3--
154	TeO₃	Tellurium trioxide	teo3
155	C₂H₂CO	cyclopropenone	c2h2co
156	HCCCHO	2-propynal	hcccho
157	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
158	H₂CS₃	thiocarbonic acid	h2cs3
159	C₂H₃NO	Nitrosoethylene	c2h3no
160	C₃H₆O	Propylene oxide	prox
161	CH₃COCH₃^-	acetone anion	ch3coch3-
162	CH₃SOCH₃	Dimethyl sulfoxide	dmso
163	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
164	C₃H₇OH	1-Propanol	proh
165	C₃H₇SH	1-Propanethiol	prsh
166	Na₂F₂	Sodium Fluoride Dimer	na2f2
167	Cl₂CS	Thiophosgene	cl2cs
168	BClF₂	Chlorodifluoroborane	bclf2
169	BCl₃⁺	Boron Trichloride cation	bcl3+
170	GaCl₃	Gallium trichloride	gacl3
171	AlBr₃	Aluminum Bromide	albr3
172	ClO₃	Chlorine trioxide	clo3
173	BrO₃^-	Bromate anion	bro3-
174	PF₃	Phosphorus trifluoride	pf3
175	SbF₃	Antimony Trifluoride	sbf3
176	SbCl₃	Antimony Trichloride	sbcl3
177	AsBr₃	Arsenic tribromide	asbr3
178	NI₃	Nitrogen triiodide	ni3
179	PI₃	Phosphorus triiodide	pi3
180	IF₃	iodone trifluoride	if3
181	CHF₂I	difluoroiodomethane	chf2i
182	CHFClI	fluorochloroiodomethane	chfcli
183	CHCl₂I	dichloroiodomethane	chcl2i
184	CHI₃	Iodoform	chi3
185	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
186	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
187	CH₃CHF₂	Ethane, 1,1-difluoro-	ch3chf2
188	CH₂BrCH₂Cl	1-bromo-2-chloroethane	ch2brch2cl
189	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	ch2brch2br
190	CH₂CFCH₃	2-fluoropropene	2fpro
191	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
192	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
193	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
194	CH₂FCH₂OH	2-fluoroethanol	ch2fch2oh
195	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
196	CH₃CHClCH₃	Propane, 2-chloro-	prcl2
197	CH₃CH₂CH₂Br	n-propyl bromide	prbr
198	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
199	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
200	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
201	C₂H₃N₃	1H-1,2,4-Triazole	c288880
202	C₄H₅N	2H-pyrrole	pyrrole2
203	C₄H₅N	3H-pyrrole	pyrrole3
204	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
205	C₄H₉N	Pyrrolidine	pyrrolidine
206	B₂O₃	diboron trioxide	b2o3
207	PO₄^---	phosphate	po4---
208	HSO₄^-	bisulfate anion	hso4-
209	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
210	C₃H₃NS	Thiazole	thiazole
211	C₄H₄O⁺	Furan cation	furan+
212	C₃H₄O₂	2-Propenoic acid	propenoic2
213	C₃H₄O₂	Methyl glyoxal	megly
214	C₃H₄O₂	propanedial	propanedial
215	C₃H₄O₂	propenalol	propenalol
216	HOCHCCHOH	allenediol	aldiol
217	CH₃CH₂COOH	Propanoic Acid	propanoic
218	C₃H₇NO	Propanamide	propanam
219	C₄H₈O	Furan, tetrahydro-	thf
220	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
221	C₄H₁₀O⁺	1-Butanol cation	butanol1+
222	CCl₄⁺	Carbon tetrachloride cation	ccl4+
223	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
224	CF₃I	trifluoroiodomethane	cf3i
225	CCl₃I	trichloroiodomethane	ccl3i
226	CFClBrI	fluorochlorobromoiodomethane	cfclbri
227	CF₂I₂	difluorodiiodomethane	cf2i2
228	CCl₂I₂	dichlorodiiodomethane	ccl2i2
229	CBr₃I	tribromoiododmethane	cbr3i
230	GeBr₄	Germanium tetrabromide	gebr4
231	CI₄	tetraiodomethane	ci4
232	SiI₄	silicon tetraiodide	sii4
233	SCl₄	Sulfur tetrachloride	scl4
234	CF₃OH	trifluoromethanol	cf3oh
235	CHClCCHCl	1,3-dichloroallene	chclcchcl
236	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
237	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
238	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-	c4h5cl
239	CH₂FCH₂CH₂F	1,3-difluoropropane	ch2fch2ch2f
240	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
241	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
242	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
243	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
244	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
245	C₄H₉F	1-fluorobutane	butaf1
246	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
247	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
248	XeF₄	Xenon tetrafluoride	xef4
249	C₆H₅	phenyl	phenyl
250	C₆H₅^-	phenyl anion	phenyl-
251	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
252	C₆H₆⁺	Benzene cation	c6h6+
253	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
254	C₆H₁₂	(E)-hex-3-ene	e3hexene
255	C₆H₁₂	(Z)-hex-3-ene	z3hexene
256	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
257	C₄H₄N₂	Pyrazine	pyrazine
258	C₄H₄N₂	Pyridazine	pyridazine
259	C₅H₅N	E-2,4-pentadienenitrile	bdcn
260	C₅H₅N	Pyridine	pyridine
261	C₅H₁₁N	Piperidine	piper
262	Li₂CO₃	Lithium Carbonate	li2co3
263	Na₂CO₃	Sodium Carbonate	na2co3
264	C₄H₄O₂	2(5H)-Furanone	furanone
265	C₂H₄O₄	Formic acid dimer	fadimer
266	C₃H₇ONO	Propyl nitrite	prono
267	C₅H₁₂O	Propane, 1-ethoxy-	proet
268	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
269	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
270	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
271	C₂ClF₃	Ethene, chlorotrifluoro-	c2f3cl
272	C₂FCl₃	fluorotrichloroethene	c2fcl3
273	C₂Br₄	tetrabromoethene	c2br4
274	SbCl₅	Antimony pentachloride	sbcl5
275	IF₅	pentafluoroiodine	if5
276	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
277	CH₂ClCCl₃	1,1,1,2-tetrachloroethane	ch2clccl3
278	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-	chcl2chcl2
279	CF₃COOH	trifluoroacetic acid	cf3cooh
280	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
281	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
282	C₇H₈	cycloheptatriene	cht
283	C₇H₈	Quadricyclane	qucy
284	C₇H₁₄	cycloheptane	c7h14
285	HN=C=C(CN)₂	Dicyanoketenimine	c4hn3
286	C₆H₇N	2-Methylpyridine	mp
287	C₆H₁₃N	2-Methylpiperidine	pip2m
288	C₆H₁₃N	cyclohexanamine	cham
289	C₆H₁₅N	triethylamine	tea
290	C₆H₅O	phenoxy radical	phenoxy
291	C₆H₅OH	phenol	phenol
292	C₆H₅SH	Benzenethiol	phsh
293	C₄H₈O₂S	Sulfolane	sulfolane
294	C₇H₁₀	Norbornene	norbornene
295	CH(C₂H₃)₃	trivinyl methane	tvm
296	C₆H₁₂O	hexanal	c6h12o
297	C₃H₇OC₃H₇	di-n-propyl ether	propr
298	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
299	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
300	CH₃C₆H₄CH₃	paraxylene	pxylene
301	C₆H₅CN	phenyl cyanide	phcn
302	C₄O₄^--	squarate dianion	c4o4--
303	C₆H₁₂O₂	Methyl pivalate	c598981
304	C₄F₄	tetrafluorcyclobutadiene	c4f4
305	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
306	IF₇	Iodine heptafluoride	if7
307	C₆H₄F₂	metadifluorobenzene	mdfb
308	C₆H₄Cl₂	1,2-dichlorobenzene	dcb12
309	C₆H₄Cl₂	1,3-dichlorobenzene	dcb13
310	C₉H₁₂	n-propyl benzene	prbz
311	C₉H₂₀	Nonane	nonane
312	C₅H₄N₄	purine	purine
313	C₃H₃N₃O₃	cyanuric acid	cyanuric
314	C₆H₃F₃	Benzene trifluoride 123	bzf3a
315	C₁₀H₁₀	bullvalene	bullv
316	C₁₀H₂₂	Decane	decane
317	Fe(CO)₅	Iron pentacarbonyl	ipc
318	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
319	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
320	C₁₂H₁₀	Heptalene	heptalene
321	C₆H₁₂O₆	Inositol	inositol
322	C₁₃H₁₀	Fluorene	fluorene
323	C₁₄H₁₄	Bibenzyl	bibenzyl
324	C₆H₅COC₆H₅	benzophenone	benzophenone
325	C₁₆H₁₀	Pyrene	pyrene
326	C₁₈H₁₂	Tetracene	tetracene
327	C₁₉H₁₆	Triphenylmethane	tpm
328	C₂₄H₁₂	Coronene	coronene
329	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

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Antimony atom

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

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

PN^-

phosphorus nitride anion

pn-

PN⁺

phosphorus nitride cation

pn+

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

PO^-

phosphorus monoxide anion

po-

PO⁺

phosphorus monoxide cation

po+

PS^-

phosphorus monosulfide anion

ps-

PS⁺

phosphorus monosulfide cation

ps+

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

C₃H₃

Propargyl radical

propargyl

CH₃CHCH

1-propenyl radical

ch3chch

100

CH₃CHCH₃

Isopropyl radical

isopropyl

101

CuCN

Copper cyanide

cucn

102

AlCN

Aluminum monocyanide

alcn

103

AlNC

Aluminum isocyanide

alnc

104

CNN

Diazocarbene

cnn

105

HCNN

diazomethyl radical

hcnn

106

CH₃CHN

methylmethaniminyl radical

ch3chn

107

NH₂BHNH₂

diaminoborane

nh2bhnh2

108

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

109

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

110

LiO₂

Lithium dioxide

lio2

111

PPO

Phosphorus oxide phosphide

ppo

112

GeS₂

Germanium disulfide

ges2

113

SCTe

Carbon sulfide Telluride

scte

114

PO₂

Phosphorus dioxide

po2

115

PO₂^-

Phosphorus dioxide anion

po2-

116

PO₂⁺

Phosphorus dioxide cation

po2+

117

TeO₂

Tellurium Dioxide

teo2

118

CS₂H⁺

Carbon disulfide, protonated

cs2h+

119

HNNO

nitrosoazane

hnno

120

H₂CONH₂⁺

protonated formamide

h2conh2+

121

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

122

CH₂(OH)₂

methanediol

ch2o2h2

123

ICN

Cyanogen iodide

icn

124

FBO

Boron monofluoride monoxide

fbo

125

BeBr₂

Beryllium bromide

bebr2

126

INO

Nitrosyl iodide

ino

127

GeF₂

Germanium difluoride

gef2

128

FOO⁺

Fluorine dioxide cation

foo+

129

PF₂⁺

Phosphorus difluoride cation

pf2+

130

SeF₂

Selenium difluoride

sef2

131

SeCl₂

Selenium Dichloride

secl2

132

SBr₂

Sulfur dibromide

sbr2

133

SeBr₂

Selenium dibromide

sebr2

134

Br₃^-

tribromide anion

br3-

135

I₃^-

triiodide

i3-

136

CH₂FI

fluoroiodomethane

ch2fi

137

CH₂ClI

chloroiodomethane

ch2cli

138

CH₂BrI

bromoiodomethane

ch2bri

139

CH₂I₂

Diiodomethane

ch2i2

140

CH₃MgBr

Methyl Magnesium Bromide

ch3mgbr

141

C₂H₃I

Vinyl iodide

c2h3i

142

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

143

C₂H₅I

Ethyl iodide

c2h5i

144

KrF₂

Krypton difluoride

krf2

145

XeF₂

Xenon difluoride

xef2

146

CH₃CHCHCH₂

methylallyl radical

c4h7

147

B(CH₃)₃

trimethylborane

bme3

148

C₃H₇N

Azetidine

azet

149

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

150

Li₂O₂

dilithium dioxide

li2o2

151

Na₂O₂

disodium dioxide

na2o2

152

K₂O₂

dipotassium dioxide

k2o2

153

SO₃^--

Sulfate dianion

so3--

154

TeO₃

Tellurium trioxide

teo3

155

C₂H₂CO

cyclopropenone

c2h2co

156

HCCCHO

2-propynal

hcccho

157

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

158

H₂CS₃

thiocarbonic acid

h2cs3

159

C₂H₃NO

Nitrosoethylene

c2h3no

160

C₃H₆O

Propylene oxide

prox

161

CH₃COCH₃^-

acetone anion

ch3coch3-

162

CH₃SOCH₃

Dimethyl sulfoxide

dmso

163

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

164

C₃H₇OH

1-Propanol

proh

165

C₃H₇SH

1-Propanethiol

prsh

166

Na₂F₂

Sodium Fluoride Dimer

na2f2

167

Cl₂CS

Thiophosgene

cl2cs

168

BClF₂

Chlorodifluoroborane

bclf2

169

BCl₃⁺

Boron Trichloride cation

bcl3+

170

GaCl₃

Gallium trichloride

gacl3

171

AlBr₃

Aluminum Bromide

albr3

172

ClO₃

Chlorine trioxide

clo3

173

BrO₃^-

Bromate anion

bro3-

174

PF₃

Phosphorus trifluoride

pf3

175

SbF₃

Antimony Trifluoride

sbf3

176

SbCl₃

Antimony Trichloride

sbcl3

177

AsBr₃

Arsenic tribromide

asbr3

178

NI₃

Nitrogen triiodide

ni3

179

PI₃

Phosphorus triiodide

pi3

180

IF₃

iodone trifluoride

if3

181

CHF₂I

difluoroiodomethane

chf2i

182

CHFClI

fluorochloroiodomethane

chfcli

183

CHCl₂I

dichloroiodomethane

chcl2i

184

CHI₃

Iodoform

chi3

185

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

186

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

187

CH₃CHF₂

Ethane, 1,1-difluoro-

ch3chf2

188

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

189

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

ch2brch2br

190

CH₂CFCH₃

2-fluoropropene

2fpro

191

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

192

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

193

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

194

CH₂FCH₂OH

2-fluoroethanol

ch2fch2oh

195

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

196

CH₃CHClCH₃

Propane, 2-chloro-

prcl2

197

CH₃CH₂CH₂Br

n-propyl bromide

prbr

198

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

199

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

200

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

201

C₂H₃N₃

1H-1,2,4-Triazole

c288880

202

C₄H₅N

2H-pyrrole

pyrrole2

203

C₄H₅N

3H-pyrrole

pyrrole3

204

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

205

C₄H₉N

Pyrrolidine

pyrrolidine

206

B₂O₃

diboron trioxide

b2o3

207

PO₄^---

phosphate

po4---

208

HSO₄^-

bisulfate anion

hso4-

209

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

210

C₃H₃NS

Thiazole

thiazole

211

C₄H₄O⁺

Furan cation

furan+

212

C₃H₄O₂

2-Propenoic acid

propenoic2

213

C₃H₄O₂

Methyl glyoxal

megly

214

C₃H₄O₂

propanedial

215

C₃H₄O₂

propenalol

216

HOCHCCHOH

allenediol

aldiol

217

CH₃CH₂COOH

Propanoic Acid

propanoic

218

C₃H₇NO

Propanamide

propanam

219

C₄H₈O

Furan, tetrahydro-

thf

220

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

221

C₄H₁₀O⁺

1-Butanol cation

butanol1+

222

CCl₄⁺

Carbon tetrachloride cation

ccl4+

223

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

224

CF₃I

trifluoroiodomethane

cf3i

225

CCl₃I

trichloroiodomethane

ccl3i

226

CFClBrI

fluorochlorobromoiodomethane

cfclbri

227

CF₂I₂

difluorodiiodomethane

cf2i2

228

CCl₂I₂

dichlorodiiodomethane

ccl2i2

229

CBr₃I

tribromoiododmethane

cbr3i

230

GeBr₄

Germanium tetrabromide

gebr4

231

CI₄

tetraiodomethane

ci4

232

SiI₄

silicon tetraiodide

sii4

233

SCl₄

Sulfur tetrachloride

scl4

234

CF₃OH

trifluoromethanol

cf3oh

235

CHClCCHCl

1,3-dichloroallene

chclcchcl

236

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

237

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

238

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

239

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

240

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

241

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

242

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

243

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

244

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

245

C₄H₉F

1-fluorobutane

butaf1

246

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

247

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

248

XeF₄

Xenon tetrafluoride

xef4

249

C₆H₅

phenyl

250

C₆H₅^-

phenyl anion

phenyl-

251

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

252

C₆H₆⁺

Benzene cation

c6h6+

253

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

254

C₆H₁₂

(E)-hex-3-ene

e3hexene

255

C₆H₁₂

(Z)-hex-3-ene

z3hexene

256

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

257

C₄H₄N₂

Pyrazine

pyrazine

258

C₄H₄N₂

Pyridazine

pyridazine

259

C₅H₅N

E-2,4-pentadienenitrile

bdcn

260

C₅H₅N

Pyridine

pyridine

261

C₅H₁₁N

Piperidine

piper

262

Li₂CO₃

Lithium Carbonate

li2co3

263

Na₂CO₃

Sodium Carbonate

na2co3

264

C₄H₄O₂

2(5H)-Furanone

furanone

265

C₂H₄O₄

Formic acid dimer

fadimer

266

C₃H₇ONO

Propyl nitrite

prono

267

C₅H₁₂O

Propane, 1-ethoxy-

proet

268

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

269

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

270

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

271

C₂ClF₃

Ethene, chlorotrifluoro-

c2f3cl

272

C₂FCl₃

fluorotrichloroethene

c2fcl3

273

C₂Br₄

tetrabromoethene

c2br4

274

SbCl₅

Antimony pentachloride

sbcl5

275

IF₅

pentafluoroiodine

if5

276

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

277

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

278

CHCl₂CHCl₂

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

chcl2chcl2

279

CF₃COOH

trifluoroacetic acid

cf3cooh

280

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

281

C₄H₈Cl₂

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

c2211678

282

C₇H₈

cycloheptatriene

cht

283

C₇H₈

Quadricyclane

qucy

284

C₇H₁₄

cycloheptane

c7h14

285

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

286

C₆H₇N

2-Methylpyridine

287

C₆H₁₃N

2-Methylpiperidine

pip2m

288

C₆H₁₃N

cyclohexanamine

cham

289

C₆H₁₅N

triethylamine

tea

290

C₆H₅O

phenoxy radical

phenoxy

291

C₆H₅OH

phenol

292

C₆H₅SH

Benzenethiol

phsh

293

C₄H₈O₂S

Sulfolane

sulfolane

294

C₇H₁₀

Norbornene

norbornene

295

CH(C₂H₃)₃

trivinyl methane

tvm

296

C₆H₁₂O

hexanal

c6h12o

297

C₃H₇OC₃H₇

di-n-propyl ether

propr

298

CHCl₂CClF₂

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

chcl2cclf2

299

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

300

CH₃C₆H₄CH₃

paraxylene

pxylene

301

C₆H₅CN

phenyl cyanide

phcn

302

C₄O₄^--

squarate dianion

c4o4--

303

C₆H₁₂O₂

Methyl pivalate

c598981

304

C₄F₄

tetrafluorcyclobutadiene

c4f4

305

CF₃CCl₃

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

cf3ccl3

306

IF₇

Iodine heptafluoride

if7

307

C₆H₄F₂

metadifluorobenzene

mdfb

308

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

309

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

310

C₉H₁₂

n-propyl benzene

prbz

311

C₉H₂₀

Nonane

nonane

312

C₅H₄N₄

purine

313

C₃H₃N₃O₃

cyanuric acid

cyanuric

314

C₆H₃F₃

Benzene trifluoride 123

bzf3a

315

C₁₀H₁₀

bullvalene

bullv

316

C₁₀H₂₂

Decane

decane

317

Fe(CO)₅

Iron pentacarbonyl

ipc

318

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

319

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

320

C₁₂H₁₀

Heptalene

heptalene

321

C₆H₁₂O₆

Inositol

inositol

322

C₁₃H₁₀

Fluorene

fluorene

323

C₁₄H₁₄

Bibenzyl

bibenzyl

324

C₆H₅COC₆H₅

benzophenone

325

C₁₆H₁₀

Pyrene

pyrene

326

C₁₈H₁₂

Tetracene

tetracene

327

C₁₉H₁₆

Triphenylmethane

tpm

328

C₂₄H₁₂

Coronene

coronene

329

C₆₀

Buckminsterfullerene

c60

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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