CCCBDB List of Species with completed calculations

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List of which calculations are completed at B97D3 /aug-cc-pVTZ

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count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	D^-	Deuterium atom anion	²S	K_h
3	D⁺	Deuterium atom cation		K_h
4	H	Hydrogen atom	¹S	K_h
5	H^-	Hydrogen atom anion	²S	K_h
6	H⁺	Hydrogen atom cation		K_h
7	D₂	Deuterium diatomic	¹Σ_g	D_∞h
8	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
9	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
10	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
11	HD	Deuterium hydride	¹Σ_g	D_∞h
12	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
13	He	Helium atom	¹S	K_h
14	He	Helium atom
15	He^-	Helium atom anion	²S	K_h
16	He⁺	Helium atom cation	²S	K_h
17	HeH	Helium hydride	²Σ	C_∞v
18	HeH⁺	Helium hydride cation	¹Σ	C_∞v
19	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
20	Li	Lithium atom	²S	K_h
21	Li^-	Lithium atom anion	¹S	K_h
22	Li⁺	Lithium atom cation	¹S	K_h
23	Na	Sodium atom	²S	K_h
24	Na^-	Sodium atom anion	¹S	K_h
25	Na⁺	Sodium 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	CuH	Copper monohydride	¹Σ	C_∞v
36	Be	Beryllium atom	¹S	K_h
37	Be^-	Beryllium atom anion	²P	K_h
38	Be⁺	Beryllium atom cation	²S	K_h
39	Mg	Magnesium atom	¹S	K_h
40	Mg^-	Magnesium atom anion	²P	K_h
41	Mg⁺	Magnesium atom cation	²S	K_h
42	Zn	Zinc atom	¹S	K_h
43	Zn^-	Zinc atom anion	²P	K_h
44	Zn⁺	Zinc atom cation	²S	K_h
45	BeH	beryllium monohydride	²Σ	C_∞v
46	BeH^-	berylium monohydride anion	¹Σ	C_∞v
47	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
48	MgH	magnesium monohydride	²Σ	C_∞v
49	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
50	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
51	TiH	Titanium monohydride	⁴Φ	C_∞v
52	ZnH	Zinc monohydride	²Σ	C_∞v
53	ZnH⁺	Zinc, protonated
54	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
55	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
56	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
57	BeH₂⁺	Beryllium dihydride cation
58	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
59	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
60	ZnH₂	Zinc hydride	¹A₁	C_2v
61	B	Boron atom	²P	K_h
62	B	Boron atom	⁴P	K_h
63	B^-	Boron atom anion	³P	K_h
64	B^-	Boron atom anion	¹D	K_h
65	B⁺	Boron atom cation	¹S	K_h
66	Al	Aluminum atom	²P	K_h
67	Al^-	Aluminum atom anion	³P	K_h
68	Al^-	Aluminum atom anion	¹D	K_h
69	Al⁺	Aluminum atom cation	¹S	K_h
70	Sc	Scandium atom	²D	K_h
71	Sc	Scandium atom	⁴F	K_h
72	Sc⁺	Scandium cation	³D	K_h
73	Ga	Gallium atom	²P
74	Ga^-	Gallium atom anion	³P	O_h
75	Ga⁺	Gallium atom cation	¹S
76	BH	Boron monohydride	¹Σ	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	GaH	Gallium monohydride	¹Σ	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	GaH₃	Gallium trihydride	¹A₁^'	D_3h
105	BH₄^-	borohydride anion	¹A₁	T_d
106	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
107	C	Carbon atom	³P₀	K_h
108	C	Carbon atom	³P₁	K_h
109	C^-	Carbon atom anion	⁴S	K_h
110	C^-	Carbon atom anion	²D	K_h
111	C⁺	Carbon atom cation	²P	K_h
112	Si	Silicon atom	³P	K_h
113	Si	Silicon atom	¹S	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	Ti^-	Titanium atom anion	⁴F	K_h
118	Ti⁺	Titanium atom cation	²D	K_h
119	Ge	Germanium atom	³P	K_h
120	Ge^-	Germanium anion	⁴S	K_h
121	Ge⁺	Germanium cation	²P	K_h
122	CH	Methylidyne	²Π_1/2	C_∞v
123	CH	Methylidyne	⁴Σ^-	C_∞v
124	CH^-	methylidyne anion	³Σ	C_∞v
125	CH⁺	Methylidyne cation	¹Σ	C_∞v
126	SiH	Silylidyne	²Π	C_∞v
127	SiH^-	silicon monohydride anion	³Σ	C_∞v
128	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
129	GeH	germylidene	²Π	C_∞v
130	CH₂	Methylene	³B₁	C_2v
131	CH₂	Methylene	³Σ_G	D_∞h
132	CH₂	Methylene	¹A₁	C_2v
133	CH₂^-	methylene anion	²B₁	C_2v
134	CH₂⁺	methylene cation	²A₁	C_2v
135	CH₂⁺	methylene cation	²Π	D_∞h
136	SiH₂	silicon dihydride	¹A₁	C_2v
137	SiH₂	silicon dihydride	³B₁	C_2v
138	SiH₂^-	silicon dihydride anion	²B₁	C_2v
139	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
140	GeH₂	germylene	¹A₁	C_2v
141	GeH₂^-	germylene anion	²B₁	C_2v
142	CH₃	Methyl radical	²A₁	D_3h
143	CH₃^-	methyl anion	¹A₁	C_3v
144	CH₃⁺	methyl cation	¹A₁^'	D_3h
145	SiH₃	Silyl radical	²A₁	C_3v
146	SiH₃^-	Silyl anion	¹A₁	C_3v
147	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
148	GeH₃	Germyl radical	²A₁	C_3v
149	GeH₃⁺	germyl cation	¹A₁^'	D_3h
150	CD₄	methane-d4	¹A₁	T_d
151	CH₂D₂	methane-d2	¹A₁	C_2v
152	CH₃D	methane-d	¹A₁	C_3v
153	CH₄	Methane	¹A₁	T_d
154	CH₄⁺	Methane cation	²B₁	C_2v
155	CH₄⁺	Methane cation	²T₂	T_d
156	CH₄⁺	Methane cation	²B₂	D_2d
157	CHD₃	methane-d3	¹A₁	C_3v
158	SiH₂D₂	silane-d2
159	SiH₄	Silane	¹A₁	T_d
160	SiH₄⁺	Silane cation	²B₁	C_2v
161	GeH₄	Germane	¹A₁	T_d
162	SiH₅⁺	Silane, protonated
163	N	Nitrogen atom	⁴S	K_h
164	N	Nitrogen atom	²D	K_h
165	N^-	Nitrogen atom anion	³S	K_h
166	N⁺	Nitrogen atom cation	³P	K_h
167	P	Phosphorus atom	⁴S	K_h
168	P^-	Phosphorus atom anion	³P	K_h
169	P⁺	Phosphorus atom cation	³P	K_h
170	V	Vanadium atom	⁴F	K_h
171	V⁺	Vanadium atom cation	⁵D	K_h
172	As	Arsenic atomic	⁴S	K_h
173	As^-	Arsenic anion	³P	K_h
174	As⁺	Arsenic cation	³P	K_h
175	NH	Imidogen	³Σ^-	C_∞v
176	NH	Imidogen	¹Σ⁺	C_∞v
177	NH^-	Imidogen anion	²Π	C_∞v
178	NH⁺	imidogen cation	²Π	C_∞v
179	PH	phosphorus monohydride	³Σ^-	C_∞v
180	PH	phosphorus monohydride	¹Δ	C_∞v
181	PH	phosphorus monohydride	¹Σ⁺	C_∞v
182	PH^-	phosphorus monohydride anion	²Π	C_∞v
183	PH⁺	phosphorus monohydride cation	²Π	C_∞v
184	AsH	Arsenic monohydride	³Σ	C_∞v
185	AsH	Arsenic monohydride	¹Σ	C_∞v
186	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
187	ND₂	Amidogen-d2	²B₁	C_2v
188	NH₂	Amino radical	²B₁	C_2v
189	NH₂^-	amino anion	¹A₁	C_2v
190	NH₂⁺	Amino cation	³B₁	C_2v
191	NH₂⁺	Amino cation	¹A₁	C_2v
192	PH₂	Phosphino radical	²B₁	C_2v
193	PH₂^-	Phosphino anion	¹A₁	C_2v
194	PH₂⁺	Phosphino cation	¹A₁	C_2v
195	AsH₂	Arsenic dihydride	²A₁	C_2v
196	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
197	ND₃	Ammonia-d3	¹A₁	C_3v
198	NH₃	Ammonia	¹A₁	C_3v
199	NH₃⁺	ammonia cation	²A₂^"	D_3h
200	PH₃	Phosphine	¹A₁	C_3v
201	PH₃⁺	Phosphine cation	²A₁	C_3v
202	AsH₃	Arsine	¹A₁	C_3v
203	AsH₃⁺	Arsine cation	²A₁	C_3v
204	AsH₄⁺	Arsonium
205	NH₄	Ammonium radical
206	NH₄⁺	ammonium cation	¹A₁	T_d
207	PH₄	Phosphoranyl radical
208	PH₄⁺	phosphonium cation
209	O	Oxygen atom	³S	K_h
210	O^-	Oxygen atom anion	²P	K_h
211	O⁺	Oxygen atom cation	⁴S	K_h
212	S	Sulfur atom	³P	K_h
213	S	Sulfur atom
214	S^-	Sulfur atom anion	²P	K_h
215	S⁺	Sulfur atom cation	⁴S	K_h
216	Se	Selenium atom	³P	K_h
217	Se^-	Selenium atom anion	²P	K_h
218	Se⁺	Selenium atom cation	⁴S	K_h
219	DO	Hydroxyl-d	²Π	C_∞v
220	OH	Hydroxyl radical	²Π	C_∞v
221	OH^-	hydroxide anion	¹Σ	C_∞v
222	OH⁺	hydoxyl cation	³Σ	C_∞v
223	OH⁺	hydoxyl cation	³Π	C_∞v
224	OH⁺	hydoxyl cation	¹Σ	C_∞v
225	DS	Mercapto-d	²Π	C_∞v
226	HS	Mercapto radical	²Π	C_∞v
227	HS^-	mercapto anion	¹Σ	C_∞v
228	HS⁺	sulfur monohydride cation	³Σ	C_∞v
229	HS⁺	sulfur monohydride cation	¹Π	C_∞v
230	CrH	Chromium hydride	⁶Σ	C_∞v
231	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
232	HSe	Selenium monohydride	²Π	C_∞v
233	HSe^-	selenium monohydride anion	¹Σ	C_∞v
234	HSe⁺	selenium monohydride cation	³Σ	C_∞v
235	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
236	D₂O	Deuterium oxide	¹A₁	C_2v
237	H₂O	Water	¹A₁	C_2v
238	H₂O^-	water anion	²A₁	C_2v
239	H₂O^-	water anion	²A^'	C_s
240	H₂O⁺	water cation	²B₁	C_2v
241	HDO	Water-d1	¹A₁	C_2v
242	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
243	H₂S	Hydrogen sulfide	¹A₁	C_2v
244	H₂S^-	Hydrogen sulfide anion	²B₂	C_2v
245	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
246	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
247	H₂Se	Hydrogen selenide	¹A₁	C_2v
248	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
249	H₃O⁺	hydronium cation	¹A₁	C_3v
250	H₃S⁺	Sulfonium cation	¹A₁	C_3v
251	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
252	F	Fluorine atom	²P	K_h
253	F^-	Fluorine atom anion	¹S	K_h
254	F⁺	Fluorine atom cation	³S	K_h
255	F⁺	Fluorine atom cation	¹D	K_h
256	Cl	Chlorine atom	²P	K_h
257	Cl^-	Chlorine atom anion	¹S	K_h
258	Cl^-	Chlorine atom anion		K_h
259	Cl⁺	Chlorine atom cation	³P	K_h
260	Cl⁺	Chlorine atom cation	¹D	K_h
261	Br	Bromine atom	²P	K_h
262	Br^-	Bromine atom anion	¹S	K_h
263	Br⁺	Bromine atom cation	³P	K_h
264	DF	Hydrofluoric acid-d	¹Σ	C_∞v
265	HF	Hydrogen fluoride	¹Σ	C_∞v
266	HF^-	hydrogen fluoride anion	²Σ	C_∞v
267	HF⁺	hydrogen fluoride cation	²Π	C_∞v
268	DCl	Hydrochloric acid-d	¹Σ	C_∞v
269	HCl	Hydrogen chloride	¹Σ	C_∞v
270	HCl^-	hydrogen chloride anion	²Σ	C_∞v
271	HCl⁺	hydrogen chloride cation	²Π	C_∞v
272	HBr	hydrogen bromide	¹Σ	C_∞v
273	HBr^-	hydrogen bromide anion	²Σ	C_∞v
274	HBr⁺	hydrogen bromide cation	²Π	C_∞v
275	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
276	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
277	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
278	Ne	Neon atom	¹S	K_h
279	Ne	Neon atom
280	Ne^-	Neon atom anion	²S	K_h
281	Ne⁺	Neon atom cation	²P	K_h
282	Ar	Argon atom	¹S	K_h
283	Ar^-	Argon atom anion	²S	K_h
284	Ar⁺	Argon atom cation	²P	K_h
285	Fe	Iron atom	⁵D	K_h
286	Kr	Krypton atom	¹S	K_h
287	Kr⁺	Krypton cation	²P	K_h
288	HeLi⁺	Helium Lithium cation
289	NeH	neon hydrogen	²Σ	C_∞v
290	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
291	ArH⁺	Argon hydride cation	¹Σ	C_∞v
292	KrH⁺	Protonated Krypton	¹Σ	C_∞v
293	Li₂	Lithium diatomic	¹Σ_g	D_∞v
294	Li₂	Lithium diatomic	³Σ_u	D_∞v
295	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
296	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
297	NaLi	lithium sodium	¹Σ	C_∞v
298	NaLi^-	lithium sodium anion	²Σ	C_∞v
299	NaLi⁺	lithium sodium cation	²Σ	C_∞v
300	Na₂	Sodium diatomic	¹Σ_g	D_∞h
301	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
302	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
303	Cu₂	Copper diatomic	¹Σ_g	D_∞h
304	LiBe	Lithium Beryllium	²Σ	C_∞v
305	LiMg	Lithium magnesium	²Σ	C_∞v
306	NaBe	Sodium Beryllium	²Σ	C_∞v
307	NaMg	Sodium Magnesium	²Σ	C_∞v
308	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
309	Be₂	Beryllium diatomic	³Π_g	D_∞h
310	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
311	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
312	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
313	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
314	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
315	LiB	Lithium boride	³Π	C_∞v
316	LiAl	Lithium Aluminum
317	NaAl	Sodium aluminum	¹Σ	C_∞v
318	BeB	Beryllium monoboride	²Π	C_∞v
319	B₂	Boron diatomic	³Σ_g	D_∞h
320	B₂	Boron diatomic	¹Σ_g	D_∞h
321	B₂	Boron diatomic	⁵Σ_u	D_∞h
322	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
323	B₂⁺	Boron diatomic cation	²Π	D_∞h
324	Al₂	Aluminum diatomic	³Σ_g	D_∞h
325	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
326	Al₂	Aluminum diatomic	⁵Σ_u	D_∞h
327	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
328	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
329	Ga₂	Gallium diatomic	³P_iu
330	HBBH	Diborane(2)	³Σ_G	D_∞h
331	LiBH₄	Lithium borohydride	¹A₁	C_3v
332	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
333	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
334	B₂H₆	Diborane	¹A_g	D_2h
335	B₂H₆⁺	Diborane cation
336	Al₂H₆	dialane	¹A_G	D_2h
337	Ga₂H₆	digallane	¹A_G	D_2h
338	LiC	Lithium Carbide	⁴Σ	C_∞v
339	BeC	Beryllium Carbide	³Σ^-	C_∞v
340	BC	boron monocarbide	⁴Σ^-	C_∞v
341	BC	boron monocarbide	²Π	C_∞v
342	BC^-	boron monocarbide anion	³Π_u	C_∞v
343	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
344	BC⁺	boron monocarbide cation	³Σ	C_∞v
345	BC⁺	boron monocarbide cation	¹Σ	C_∞v
346	AlC	Aluminum carbide	⁴Σ	C_∞v
347	BSi	Boron silicide	⁴Σ	C_∞v
348	BSi	Boron silicide	²Σ	C_∞v
349	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
350	C₂	Carbon diatomic	³Π_u	D_∞h
351	C₂	Carbon diatomic	¹Π_u
352	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
353	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
354	C₂⁺	carbon diatomic cation	²Π	D_∞h
355	SiC	silicon monocarbide	³Σ	C_∞v
356	SiC	silicon monocarbide	¹Σ	C_∞v
357	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
358	SiC⁺	silicon monocarbide cation	²Π	C_∞v
359	Si₂	Silicon diatomic	³Σ_g	D_∞h
360	Si₂	Silicon diatomic	¹Σ_g	D_∞h
361	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
362	Si₂⁺	silcon diatomic cation	²Π	D_∞h
363	GeC	Germanium monocarbide	¹Σ	C_∞v
364	SiGe	Silicon Germanium
365	Ge₂	Germanium diatomic	³Σ_g	D_∞h
366	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
367	C₂H	Ethynyl radical	²Σ	C_∞v
368	C₂H^-	Ethynyl anion	¹Σ	C_∞v
369	C₂H⁺	Ethynyl cation	³Π	C_∞v
370	C₂H⁺	Ethynyl cation	¹A^'	C_s
371	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
372	ZnCH₂	Zinc methylene	³B₁	C_2v
373	ZnCH₂	Zinc methylene	¹A₁	C_2v
374	ZnCH₂	Zinc methylene	¹A^'	C_s
375	C₂H₂	Acetylene	¹Σ_g	D_∞h
376	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
377	C₂H₂⁺	acetylene cation
378	CCH₂	vinylidene	¹A₁	C_2v
379	CCH₂	vinylidene	³B₂	C_2v
380	H₂CC^-	vinylidene anion
381	HCCH^-	acetylene anion
382	HCCH^-	acetylene anion
383	Si₂H₂	disilyne
384	Si₂H₂	disilyne
385	Si₂H₂	disilyne
386	Si₂H₂	disilyne
387	CH₃Li	methyl lithium	¹A₁	C_3v
388	CuCH₃	monomethyl copper	¹A₁	C_3v
389	ZnCH₃	Zinc monomethyl	²A₁	C_3v
390	C₂H₃	vinyl	²A^'	C_s
391	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
392	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
393	C₂H₄	Ethylene	¹A_g	D_2h
394	C₂H₄^-	Ethylene anion	²B_2g	D_2h
395	C₂H₄^-	Ethylene anion	²A_g	C_2h
396	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
397	C₂H₄⁺	Ethylene cation	²B₃	D₂
398	CH₃CH	methylmethylene	³A^"	C_s
399	CH₂SiH₂	silaethylene	¹A₁	C_2v
400	Si₂H₄	Disilene
401	Si₂H₄	Disilene
402	Si₂H₄	Disilene
403	C₂H₅	Ethyl radical	²A^'	C_s
404	C₂H₅^-	Ethyl anion	¹A^'	C_s
405	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
406	C₂H₅⁺	Ethyl cation	¹A^'	C_s
407	C₂H₆	Ethane	¹A_1g	D_3d
408	C₂H₆	Ethane	¹A₁^'	D_3h
409	C₂H₆⁺	ethane cation	²B_g	C_2h
410	C₂H₆⁺	ethane cation	²A_g	C_i
411	C₂H₆⁺	ethane cation	²A_1g	D_3d
412	CH₃SiH₃	methyl silane	¹A₁	C₃
413	Si₂H₆	disilane	¹E_u	D_3d
414	GeH₃CH₃	methyl germane	¹A₁	C_3v
415	C₂H₇⁺	Ethane, protonated	¹A	C₂
416	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
417	LiN	Lithium Nitride	³Σ	C_∞v
418	LiN	Lithium Nitride	¹Σ	C_∞v
419	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
420	LiN⁺	Lithium Nitride cation	²Π	C_∞v
421	LiP	Lithium monophosphide
422	LiP	Lithium monophosphide
423	BeN	Beryllium mononitride	⁴Σ	C_∞v
424	BeN	Beryllium mononitride	²Π	C_∞v
425	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
426	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
427	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
428	MgN	Magnesium Nitride
429	MgN	Magnesium Nitride
430	BN^-	boron nitride anion	²Σ	C_∞v
431	AlN^-	aluminum mononitride anion	²Σ	C_∞v
432	AlN⁺	aluminum mononitride cation	²Π	C_∞v
433	AlP	Aluminum monophosphide	³Σ	C_∞v
434	AlP	Aluminum monophosphide	³Π	C_∞v
435	GaN	Gallium mononitride	³Π	C_∞v
436	GaN	Gallium mononitride	¹Σ	C_∞v
437	GaAs	Gallium arsenide	³Π
438	GaAs	Gallium arsenide	¹Σ
439	BN	boron nitride	³Π	C_∞v
440	BN	boron nitride	¹Σ	C_∞v
441	BN⁺	boron nitride cation	²Π	C_∞v
442	AlN	Aluminum nitride	³Π_i	C_∞v
443	AlN	Aluminum nitride	¹Σ	C_∞v
444	CN	Cyano radical	²Σ	C_∞v
445	CN^-	cyanide anion	¹Σ	C_∞v
446	CN⁺	Cyano cation	¹Σ	C_∞v
447	CP	Carbon monophosphide	²Σ	C_∞v
448	CP^-	carbon monophosphide anion	¹Σ	C_∞v
449	CP⁺	carbon monophosphide cation	³Σ	C_∞v
450	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
451	SiN	Silicon nitride	²Σ	C_∞v
452	SiN^-	silicon mononitride anion	¹Σ	C_∞v
453	SiN⁺	silicon mononitride cation	³Π	C_∞v
454	SiP	Silicon monophosphide	²Π	C_∞v
455	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
456	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
457	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
458	TiN	Titanium mononitride	²Σ	C_∞v
459	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
460	N₂	Nitrogen diatomic
461	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
462	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
463	PN	Phosphorus mononitride	¹Σ	C_∞v
464	PN^-	phosphorus nitride anion	²Π	C_∞v
465	PN⁺	phosphorus nitride cation	²Π	C_∞v
466	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
467	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
468	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
469	AsN	Arsenic mononitride	¹Σ	C_∞v
470	AsP	Arsenic monophosphide	¹Σ	C_∞v
471	As₂	Arsenic diatomic	¹Σ_g	D_∞h
472	HNB	hydrogen nitrogen boron	²Σ	C_∞v
473	HNC	hydrogen isocyanide	¹Σ	C_∞v
474	HCN	Hydrogen cyanide	¹Σ	C_∞v
475	HCN^-	Hydrogen cyanide anion	²A^'	C_s
476	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
477	HNC⁺	hydrogen isocyanide cation
478	HCP	Phosphaethyne	¹Σ	C_∞v
479	HCP⁺	Phosphaethyne cation
480	NNH	Dinitrogen monohydride	²A^'	C_s
481	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
482	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
483	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
484	LiNH₂	lithium amide
485	HBNH	Boranimine	¹Σ	C_∞v
486	CNH₂	Aminomethylidyne radical	²B₂	C_2v
487	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
488	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
489	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
490	HCNH	methyleneazane	²A^'	CS cis
491	HCNH	methyleneazane	²A^'	CS trans
492	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
493	H₂NN	Isodiazene
494	N₂H₂	(E)-diazene	¹A_g	C_2h
495	N₂H₂	(Z)-Diazene	¹A₁	C_2v
496	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
497	CH₂NH	Methanimine	¹A^'	C_s
498	CH₂NH⁺	Methanimine cation
499	CHNH₂	aminomethylene
500	CHNH₂⁺	Aminocarbene cation

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

D^-

Deuterium atom anion

²S

K_h

D⁺

Deuterium atom cation

K_h

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

Helium atom

He^-

Helium atom anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH

Helium hydride

²Σ

C_∞v

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

Na⁺

Sodium atom cation

¹S

K_h

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

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

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

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH

Zinc monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

ZnH₂

Zinc hydride

¹Σ_g

D_∞h

ZnH₂

Zinc hydride

¹A₁

C_2v

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B^-

Boron atom anion

¹D

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

Scandium atom

⁴F

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

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

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

AlH₂

aluminum dihydride

²A₁

C_2v

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃^-

boron trihydride anion

²A₂^"

D_3h

BH₃^-

boron trihydride 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

GaH₃

Gallium trihydride

¹A₁^'

D_3h

105

BH₄^-

borohydride anion

¹A₁

T_d

106

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

107

Carbon atom

³P₀

K_h

108

Carbon atom

³P₁

K_h

109

C^-

Carbon atom anion

⁴S

K_h

110

C^-

Carbon atom anion

²D

K_h

111

C⁺

Carbon atom cation

²P

K_h

112

Silicon atom

³P

K_h

113

Silicon atom

¹S

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

Ti^-

Titanium atom anion

⁴F

K_h

118

Ti⁺

Titanium atom cation

²D

K_h

119

Germanium atom

³P

K_h

120

Ge^-

Germanium anion

⁴S

K_h

121

Ge⁺

Germanium cation

²P

K_h

122

Methylidyne

²Π_1/2

C_∞v

123

Methylidyne

⁴Σ^-

C_∞v

124

CH^-

methylidyne anion

³Σ

C_∞v

125

CH⁺

Methylidyne cation

¹Σ

C_∞v

126

SiH

Silylidyne

²Π

C_∞v

127

SiH^-

silicon monohydride anion

³Σ

C_∞v

128

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

129

GeH

germylidene

²Π

C_∞v

130

CH₂

Methylene

³B₁

C_2v

131

CH₂

Methylene

³Σ_G

D_∞h

132

CH₂

Methylene

¹A₁

C_2v

133

CH₂^-

methylene anion

²B₁

C_2v

134

CH₂⁺

methylene cation

²A₁

C_2v

135

CH₂⁺

methylene cation

²Π

D_∞h

136

SiH₂

silicon dihydride

¹A₁

C_2v

137

SiH₂

silicon dihydride

³B₁

C_2v

138

SiH₂^-

silicon dihydride anion

²B₁

C_2v

139

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

140

GeH₂

germylene

¹A₁

C_2v

141

GeH₂^-

germylene anion

²B₁

C_2v

142

CH₃

Methyl radical

²A₁

D_3h

143

CH₃^-

methyl anion

¹A₁

C_3v

144

CH₃⁺

methyl cation

¹A₁^'

D_3h

145

SiH₃

Silyl radical

²A₁

C_3v

146

SiH₃^-

Silyl anion

¹A₁

C_3v

147

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

148

GeH₃

Germyl radical

²A₁

C_3v

149

GeH₃⁺

germyl cation

¹A₁^'

D_3h

150

CD₄

methane-d4

¹A₁

T_d

151

CH₂D₂

methane-d2

¹A₁

C_2v

152

CH₃D

methane-d

¹A₁

C_3v

153

CH₄

Methane

¹A₁

T_d

154

CH₄⁺

Methane cation

²B₁

C_2v

155

CH₄⁺

Methane cation

²T₂

T_d

156

CH₄⁺

Methane cation

²B₂

D_2d

157

CHD₃

methane-d3

¹A₁

C_3v

158

SiH₂D₂

silane-d2

159

SiH₄

Silane

¹A₁

T_d

160

SiH₄⁺

Silane cation

²B₁

C_2v

161

GeH₄

Germane

¹A₁

T_d

162

SiH₅⁺

Silane, protonated

163

Nitrogen atom

⁴S

K_h

164

Nitrogen atom

²D

K_h

165

N^-

Nitrogen atom anion

³S

K_h

166

N⁺

Nitrogen atom cation

³P

K_h

167

Phosphorus atom

⁴S

K_h

168

P^-

Phosphorus atom anion

³P

K_h

169

P⁺

Phosphorus atom cation

³P

K_h

170

Vanadium atom

⁴F

K_h

171

V⁺

Vanadium atom cation

⁵D

K_h

172

Arsenic atomic

⁴S

K_h

173

As^-

Arsenic anion

³P

K_h

174

As⁺

Arsenic cation

³P

K_h

175

Imidogen

³Σ^-

C_∞v

176

Imidogen

¹Σ⁺

C_∞v

177

NH^-

Imidogen anion

²Π

C_∞v

178

NH⁺

imidogen cation

²Π

C_∞v

179

phosphorus monohydride

³Σ^-

C_∞v

180

phosphorus monohydride

¹Δ

C_∞v

181

phosphorus monohydride

¹Σ⁺

C_∞v

182

PH^-

phosphorus monohydride anion

²Π

C_∞v

183

PH⁺

phosphorus monohydride cation

²Π

C_∞v

184

AsH

Arsenic monohydride

³Σ

C_∞v

185

AsH

Arsenic monohydride

¹Σ

C_∞v

186

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

187

ND₂

Amidogen-d2

²B₁

C_2v

188

NH₂

Amino radical

²B₁

C_2v

189

NH₂^-

amino anion

¹A₁

C_2v

190

NH₂⁺

Amino cation

³B₁

C_2v

191

NH₂⁺

Amino cation

¹A₁

C_2v

192

PH₂

Phosphino radical

²B₁

C_2v

193

PH₂^-

Phosphino anion

¹A₁

C_2v

194

PH₂⁺

Phosphino cation

¹A₁

C_2v

195

AsH₂

Arsenic dihydride

²A₁

C_2v

196

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

197

ND₃

Ammonia-d3

¹A₁

C_3v

198

NH₃

Ammonia

¹A₁

C_3v

199

NH₃⁺

ammonia cation

²A₂^"

D_3h

200

PH₃

Phosphine

¹A₁

C_3v

201

PH₃⁺

Phosphine cation

²A₁

C_3v

202

AsH₃

Arsine

¹A₁

C_3v

203

AsH₃⁺

Arsine cation

²A₁

C_3v

204

AsH₄⁺

Arsonium

205

NH₄

Ammonium radical

206

NH₄⁺

ammonium cation

¹A₁

T_d

207

PH₄

Phosphoranyl radical

208

PH₄⁺

phosphonium cation

209

Oxygen atom

³S

K_h

210

O^-

Oxygen atom anion

²P

K_h

211

O⁺

Oxygen atom cation

⁴S

K_h

212

Sulfur atom

³P

K_h

213

Sulfur atom

214

S^-

Sulfur atom anion

²P

K_h

215

S⁺

Sulfur atom cation

⁴S

K_h

216

Selenium atom

³P

K_h

217

Se^-

Selenium atom anion

²P

K_h

218

Se⁺

Selenium atom cation

⁴S

K_h

219

Hydroxyl-d

²Π

C_∞v

220

Hydroxyl radical

²Π

C_∞v

221

OH^-

hydroxide anion

¹Σ

C_∞v

222

OH⁺

hydoxyl cation

³Σ

C_∞v

223

OH⁺

hydoxyl cation

³Π

C_∞v

224

OH⁺

hydoxyl cation

¹Σ

C_∞v

225

Mercapto-d

²Π

C_∞v

226

Mercapto radical

²Π

C_∞v

227

HS^-

mercapto anion

¹Σ

C_∞v

228

HS⁺

sulfur monohydride cation

³Σ

C_∞v

229

HS⁺

sulfur monohydride cation

¹Π

C_∞v

230

CrH

Chromium hydride

⁶Σ

C_∞v

231

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

232

HSe

Selenium monohydride

²Π

C_∞v

233

HSe^-

selenium monohydride anion

¹Σ

C_∞v

234

HSe⁺

selenium monohydride cation

³Σ

C_∞v

235

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

236

D₂O

Deuterium oxide

¹A₁

C_2v

237

H₂O

Water

¹A₁

C_2v

238

H₂O^-

water anion

²A₁

C_2v

239

H₂O^-

water anion

²A^'

C_s

240

H₂O⁺

water cation

²B₁

C_2v

241

HDO

Water-d1

¹A₁

C_2v

242

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

243

H₂S

Hydrogen sulfide

¹A₁

C_2v

244

H₂S^-

Hydrogen sulfide anion

²B₂

C_2v

245

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

246

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

247

H₂Se

Hydrogen selenide

¹A₁

C_2v

248

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

249

H₃O⁺

hydronium cation

¹A₁

C_3v

250

H₃S⁺

Sulfonium cation

¹A₁

C_3v

251

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

252

Fluorine atom

²P

K_h

253

F^-

Fluorine atom anion

¹S

K_h

254

F⁺

Fluorine atom cation

³S

K_h

255

F⁺

Fluorine atom cation

¹D

K_h

256

Chlorine atom

²P

K_h

257

Cl^-

Chlorine atom anion

¹S

K_h

258

Cl^-

Chlorine atom anion

K_h

259

Cl⁺

Chlorine atom cation

³P

K_h

260

Cl⁺

Chlorine atom cation

¹D

K_h

261

Bromine atom

²P

K_h

262

Br^-

Bromine atom anion

¹S

K_h

263

Br⁺

Bromine atom cation

³P

K_h

264

Hydrofluoric acid-d

¹Σ

C_∞v

265

Hydrogen fluoride

¹Σ

C_∞v

266

HF^-

hydrogen fluoride anion

²Σ

C_∞v

267

HF⁺

hydrogen fluoride cation

²Π

C_∞v

268

DCl

Hydrochloric acid-d

¹Σ

C_∞v

269

HCl

Hydrogen chloride

¹Σ

C_∞v

270

HCl^-

hydrogen chloride anion

²Σ

C_∞v

271

HCl⁺

hydrogen chloride cation

²Π

C_∞v

272

HBr

hydrogen bromide

¹Σ

C_∞v

273

HBr^-

hydrogen bromide anion

²Σ

C_∞v

274

HBr⁺

hydrogen bromide cation

²Π

C_∞v

275

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

276

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

277

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

278

Neon atom

¹S

K_h

279

Neon atom

280

Ne^-

Neon atom anion

²S

K_h

281

Ne⁺

Neon atom cation

²P

K_h

282

Argon atom

¹S

K_h

283

Ar^-

Argon atom anion

²S

K_h

284

Ar⁺

Argon atom cation

²P

K_h

285

Iron atom

⁵D

K_h

286

Krypton atom

¹S

K_h

287

Kr⁺

Krypton cation

²P

K_h

288

HeLi⁺

Helium Lithium cation

289

NeH

neon hydrogen

²Σ

C_∞v

290

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

291

ArH⁺

Argon hydride cation

¹Σ

C_∞v

292

KrH⁺

Protonated Krypton

¹Σ

C_∞v

293

Li₂

Lithium diatomic

¹Σ_g

D_∞v

294

Li₂

Lithium diatomic

³Σ_u

D_∞v

295

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

296

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

297

NaLi

lithium sodium

¹Σ

C_∞v

298

NaLi^-

lithium sodium anion

²Σ

C_∞v

299

NaLi⁺

lithium sodium cation

²Σ

C_∞v

300

Na₂

Sodium diatomic

¹Σ_g

D_∞h

301

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

302

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

303

Cu₂

Copper diatomic

¹Σ_g

D_∞h

304

LiBe

Lithium Beryllium

²Σ

C_∞v

305

LiMg

Lithium magnesium

²Σ

C_∞v

306

NaBe

Sodium Beryllium

²Σ

C_∞v

307

NaMg

Sodium Magnesium

²Σ

C_∞v

308

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

309

Be₂

Beryllium diatomic

³Π_g

D_∞h

310

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

311

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

312

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

313

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

314

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

315

LiB

Lithium boride

³Π

C_∞v

316

LiAl

Lithium Aluminum

317

NaAl

Sodium aluminum

¹Σ

C_∞v

318

BeB

Beryllium monoboride

²Π

C_∞v

319

B₂

Boron diatomic

³Σ_g

D_∞h

320

B₂

Boron diatomic

¹Σ_g

D_∞h

321

B₂

Boron diatomic

⁵Σ_u

D_∞h

322

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

323

B₂⁺

Boron diatomic cation

²Π

D_∞h

324

Al₂

Aluminum diatomic

³Σ_g

D_∞h

325

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

326

Al₂

Aluminum diatomic

⁵Σ_u

D_∞h

327

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

328

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

329

Ga₂

Gallium diatomic

³P_iu

330

HBBH

Diborane(2)

³Σ_G

D_∞h

331

LiBH₄

Lithium borohydride

¹A₁

C_3v

332

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

333

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

334

B₂H₆

Diborane

¹A_g

D_2h

335

B₂H₆⁺

Diborane cation

336

Al₂H₆

dialane

¹A_G

D_2h

337

Ga₂H₆

digallane

¹A_G

D_2h

338

LiC

Lithium Carbide

⁴Σ

C_∞v

339

BeC

Beryllium Carbide

³Σ^-

C_∞v

340

boron monocarbide

⁴Σ^-

C_∞v

341

boron monocarbide

²Π

C_∞v

342

BC^-

boron monocarbide anion

³Π_u

C_∞v

343

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

344

BC⁺

boron monocarbide cation

³Σ

C_∞v

345

BC⁺

boron monocarbide cation

¹Σ

C_∞v

346

AlC

Aluminum carbide

⁴Σ

C_∞v

347

BSi

Boron silicide

⁴Σ

C_∞v

348

BSi

Boron silicide

²Σ

C_∞v

349

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

350

C₂

Carbon diatomic

³Π_u

D_∞h

351

C₂

Carbon diatomic

¹Π_u

352

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

353

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

354

C₂⁺

carbon diatomic cation

²Π

D_∞h

355

SiC

silicon monocarbide

³Σ

C_∞v

356

SiC

silicon monocarbide

¹Σ

C_∞v

357

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

358

SiC⁺

silicon monocarbide cation

²Π

C_∞v

359

Si₂

Silicon diatomic

³Σ_g

D_∞h

360

Si₂

Silicon diatomic

¹Σ_g

D_∞h

361

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

362

Si₂⁺

silcon diatomic cation

²Π

D_∞h

363

GeC

Germanium monocarbide

¹Σ

C_∞v

364

SiGe

Silicon Germanium

365

Ge₂

Germanium diatomic

³Σ_g

D_∞h

366

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

367

C₂H

Ethynyl radical

²Σ

C_∞v

368

C₂H^-

Ethynyl anion

¹Σ

C_∞v

369

C₂H⁺

Ethynyl cation

³Π

C_∞v

370

C₂H⁺

Ethynyl cation

¹A^'

C_s

371

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

372

ZnCH₂

Zinc methylene

³B₁

C_2v

373

ZnCH₂

Zinc methylene

¹A₁

C_2v

374

ZnCH₂

Zinc methylene

¹A^'

C_s

375

C₂H₂

Acetylene

¹Σ_g

D_∞h

376

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

377

C₂H₂⁺

acetylene cation

378

CCH₂

vinylidene

¹A₁

C_2v

379

CCH₂

vinylidene

³B₂

C_2v

380

H₂CC^-

vinylidene anion

381

HCCH^-

acetylene anion

382

HCCH^-

acetylene anion

383

Si₂H₂

disilyne

384

Si₂H₂

disilyne

385

Si₂H₂

disilyne

386

Si₂H₂

disilyne

387

CH₃Li

methyl lithium

¹A₁

C_3v

388

CuCH₃

monomethyl copper

¹A₁

C_3v

389

ZnCH₃

Zinc monomethyl

²A₁

C_3v

390

C₂H₃

vinyl

²A^'

C_s

391

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

392

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

393

C₂H₄

Ethylene

¹A_g

D_2h

394

C₂H₄^-

Ethylene anion

²B_2g

D_2h

395

C₂H₄^-

Ethylene anion

²A_g

C_2h

396

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

397

C₂H₄⁺

Ethylene cation

²B₃

D₂

398

CH₃CH

methylmethylene

³A^"

C_s

399

CH₂SiH₂

silaethylene

¹A₁

C_2v

400

Si₂H₄

Disilene

401

Si₂H₄

Disilene

402

Si₂H₄

Disilene

403

C₂H₅

Ethyl radical

²A^'

C_s

404

C₂H₅^-

Ethyl anion

¹A^'

C_s

405

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

406

C₂H₅⁺

Ethyl cation

¹A^'

C_s

407

C₂H₆

Ethane

¹A_1g

D_3d

408

C₂H₆

Ethane

¹A₁^'

D_3h

409

C₂H₆⁺

ethane cation

²B_g

C_2h

410

C₂H₆⁺

ethane cation

²A_g

C_i

411

C₂H₆⁺

ethane cation

²A_1g

D_3d

412

CH₃SiH₃

methyl silane

¹A₁

C₃

413

Si₂H₆

disilane

¹E_u

D_3d

414

GeH₃CH₃

methyl germane

¹A₁

C_3v

415

C₂H₇⁺

Ethane, protonated

¹A

C₂

416

C₂H₇⁺

Ethane, protonated

¹A_1g

D_3d

417

LiN

Lithium Nitride

³Σ

C_∞v

418

LiN

Lithium Nitride

¹Σ

C_∞v

419

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

420

LiN⁺

Lithium Nitride cation

²Π

C_∞v

421

LiP

Lithium monophosphide

422

LiP

Lithium monophosphide

423

BeN

Beryllium mononitride

⁴Σ

C_∞v

424

BeN

Beryllium mononitride

²Π

C_∞v

425

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

426

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

427

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

428

MgN

Magnesium Nitride

429

MgN

Magnesium Nitride

430

BN^-

boron nitride anion

²Σ

C_∞v

431

AlN^-

aluminum mononitride anion

²Σ

C_∞v

432

AlN⁺

aluminum mononitride cation

²Π

C_∞v

433

AlP

Aluminum monophosphide

³Σ

C_∞v

434

AlP

Aluminum monophosphide

³Π

C_∞v

435

GaN

Gallium mononitride

³Π

C_∞v

436

GaN

Gallium mononitride

¹Σ

C_∞v

437

GaAs

Gallium arsenide

³Π

438

GaAs

Gallium arsenide

¹Σ

439

boron nitride

³Π

C_∞v

440

boron nitride

¹Σ

C_∞v

441

BN⁺

boron nitride cation

²Π

C_∞v

442

AlN

Aluminum nitride

³Π_i

C_∞v

443

AlN

Aluminum nitride

¹Σ

C_∞v

444

Cyano radical

²Σ

C_∞v

445

CN^-

cyanide anion

¹Σ

C_∞v

446

CN⁺

Cyano cation

¹Σ

C_∞v

447

Carbon monophosphide

²Σ

C_∞v

448

CP^-

carbon monophosphide anion

¹Σ

C_∞v

449

CP⁺

carbon monophosphide cation

³Σ

C_∞v

450

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

451

SiN

Silicon nitride

²Σ

C_∞v

452

SiN^-

silicon mononitride anion

¹Σ

C_∞v

453

SiN⁺

silicon mononitride cation

³Π

C_∞v

454

SiP

Silicon monophosphide

²Π

C_∞v

455

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

456

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

457

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

458

TiN

Titanium mononitride

²Σ

C_∞v

459

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

460

N₂

Nitrogen diatomic

461

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

462

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

463

Phosphorus mononitride

¹Σ

C_∞v

464

PN^-

phosphorus nitride anion

²Π

C_∞v

465

PN⁺

phosphorus nitride cation

²Π

C_∞v

466

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

467

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

468

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

469

AsN

Arsenic mononitride

¹Σ

C_∞v

470

AsP

Arsenic monophosphide

¹Σ

C_∞v

471

As₂

Arsenic diatomic

¹Σ_g

D_∞h

472

HNB

hydrogen nitrogen boron

²Σ

C_∞v

473

HNC

hydrogen isocyanide

¹Σ

C_∞v

474

HCN

Hydrogen cyanide

¹Σ

C_∞v

475

HCN^-

Hydrogen cyanide anion

²A^'

C_s

476

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

477

HNC⁺

hydrogen isocyanide cation

478

HCP

Phosphaethyne

¹Σ

C_∞v

479

HCP⁺

Phosphaethyne cation

480

NNH

Dinitrogen monohydride

²A^'

C_s

481

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

482

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

483

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

484

LiNH₂

lithium amide

485

HBNH

Boranimine

¹Σ

C_∞v

486

CNH₂

Aminomethylidyne radical

²B₂

C_2v

487

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

488

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

489

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

490

HCNH

methyleneazane

²A^'

CS cis

491

HCNH

methyleneazane

²A^'

CS trans

492

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

493

H₂NN

Isodiazene

494

N₂H₂

(E)-diazene

¹A_g

C_2h

495

N₂H₂

(Z)-Diazene

¹A₁

C_2v

496

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

497

CH₂NH

Methanimine

¹A^'

C_s

498

CH₂NH⁺

Methanimine cation

499

CHNH₂

aminomethylene

500

CHNH₂⁺

Aminocarbene cation

501

CH₂PH

Phosphaethene

¹A^'

C_s

502

BH₂NH₂

Boranamine

503

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

504

N₂H₄

Hydrazine

¹A

C₂

505

N₂H₄⁺

hydrazine cation

²A_G

C_2h

506

P₂H₄

Diphosphine

¹A

C₂

507

CH₃NH₂

methyl amine

¹A^'

C_s

508

CH₃PH₂

Methyl phosphine

¹A^'

C_s

509

SiH₃NH₂

Silane, amino

510

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

511

BH₃PH₃

borane phosphine

512

BH₃NH₃

borane ammonia

¹A₁

C_3v

513

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

514

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

515

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

516

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

517

N₂H₇⁺

ammonia ammonium dimer

518

LiO

lithium oxide

²Σ

C_∞v

519

LiO^-

lithium oxide anion

¹Σ

C_∞v

520

LiO^-

lithium oxide anion

³Σ

C_∞v

521

LiO⁺

lithium oxide cation

³Σ

C_∞v

522

LiO⁺

lithium oxide cation

¹Σ

C_∞v

523

LiS

Lithium monosulfide

²Π

C_∞v

524

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

525

NaO

sodium monoxide

²Σ

C_∞v

526

NaO^-

sodium oxide anion

¹Σ

C_∞v

527

NaO⁺

sodium oxide cation

³Σ

C_∞v

528

NaS

Sodium sulfide

²Π

C_∞v

529

CuO

Copper Monoxide

²Π

C_∞v

530

LiSe

Lithium monoselenide

531

BeO

beryllium oxide

¹Σ

C_∞v

532

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

533

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

534

BeS

beryllium sulfide

¹Σ

C_∞v

535

MgO

magnesium oxide

¹Σ⁺

C_∞v

536

MgO^-

magnesium oxide anion

²Σ

C_∞v

537

MgO⁺

magnesium oxide cation

²Π

C_∞v

538

MgS

magnesium sulfide

¹Σ

C_∞v

539

MgS^-

magnesium sulfide anion

²Σ

C_∞v

540

MgS⁺

magnesium sulfide cation

²Π

C_∞v

541

ZnO

zinc monoxide

¹Σ

C_∞v

542

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

543

ZnS

Zinc sulfide

³Π

C_∞v

544

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

545

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

546

boron monoxide

²Σ

C_∞v

547

BO^-

boron monoxide anion

¹Σ

C_∞v

548

AlO

Aluminum monoxide

²Σ

C_∞v

549

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

550

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

551

boron sulfide

²Σ

C_∞v

552

BS^-

boron monosulfide anion

¹Σ

C_∞v

553

BS⁺

boron monosulfide cation

¹Σ

C_∞v

554

AlS

Aluminum sulfide

²Σ

C_∞v

555

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

556

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

557

ScO

Scandium monoxide

²Σ

C_∞v

558

GaO

Gallium monoxide

²Σ

C_∞v

559

GaS

Gallium monosulfide

560

BO⁺

boron monoxide cation

¹Σ

C_∞v

561

Carbon monoxide

¹Σ

C_∞v

562

Carbon monoxide

³Π

C_∞v

563

CO^-

carbon monoxide anion

²Π

C_∞v

564

CO⁺

carbon monoxide cation

²Σ

C_∞v

565

carbon monosulfide

¹Σ

C_∞v

566

CS^-

carbon monosulfide anion

²Π

C_∞v

567

CS⁺

carbon monosulfide cation

²Σ

C_∞v

568

SiO

Silicon monoxide

¹Σ

C_∞v

569

SiO^-

silicon monoxide anion

²Π

C_∞v

570

SiO⁺

silicon monoxide cation

²Σ

C_∞v

571

SiS

silicon monosulfide

¹Σ

C_∞v

572

SiS^-

silicon monosulfide anion

²Π

C_∞v

573

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

574

TiO

Titanium monoxide

³Δ

C_∞v

575

CSe

Carbon monoselenide

¹Σ

C_∞v

576

CSe^-

Carbon monoselenide anion

²Π

C_∞v

577

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

578

GeO

Germanium monoxide

¹Σ

C_∞v

579

SiSe

Silicon Monoselenide

580

SiSe⁺

Silicon Monoselenide cation

581

GeSe

Germanium monoselenide

582

Nitric oxide

²Π

C_∞v

583

NO^-

nitric oxide anion

³Σ

C_∞v

584

NO^-

nitric oxide anion

¹Δ

C_∞v

585

NO⁺

nitric oxide cation

¹Σ

C_∞v

586

Mononitrogen monosulfide

²Π

C_∞v

587

NS^-

nitrogen sulfide anion

³Σ

C_∞v

588

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

589

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

590

Phosphorus monoxide

²Π

C_∞v

591

PO^-

phosphorus monoxide anion

³Σ

C_∞v

592

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

593

phosphorus sulfide

²Σ

C_∞v

594

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

595

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

596

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

597

Vanadium monoxide

⁴Σ^-

598

AsO

Arsenic monoxide

²Π

C_∞v

599

NSe

Nitrogen monoselenide

²Π

C_∞v

600

AsS

Arsenic monosulfide

²Π

C_∞v

601

PSe

Phosphorus monoselenide

²Π

C_∞v

602

AsSe

Arsenic monoselenide

²Π

C_∞v

603

O₂

Oxygen diatomic

³Σ_g

D_∞h

604

O₂

Oxygen diatomic

¹Δ_g

D_∞h

605

O₂

Oxygen diatomic

¹Σ_u^-

D_∞h

606

O₂^-

oxygen diatomic anion

²Π

D_∞h

607

O₂^--

dioxygen dianion

608

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

609

Sulfur monoxide

³Σ

C_∞v

610

Sulfur monoxide

¹Σ

C_∞v

611

SO^-

sulfur monoxide anion

²Π

C_∞v

612

SO⁺

sulfur monoxide cation

²Π

C_∞v

613

S₂

Sulfur diatomic

³Σ_g

D_∞h

614

S₂

Sulfur diatomic

¹Σ

D_∞h

615

S₂^-

sulfur diatomic anion

²Π

D_∞h

616

S₂⁺

sulfur diatomic cation

²Π

D_∞h

617

SeO

Selenium monoxide

³Σ

C_∞v

618

SeO

Selenium monoxide

¹?

C_∞v

619

SeO^-

selenium monoxide anion

²Π

C_∞v

620

SeO⁺

selenium monoxide cation

²Π

C_∞v

621

SeS

Selenium monosulfide

³Σ

C_∞v

622

SeS^-

selenium monosulfide anion

²Π

C_∞v

623

SeS⁺

selenium monosulfide cation

²Π

C_∞v

624

Se₂

Selenium diatomic

³Σ_g

D_∞h

625

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

626

Se₂^-

selenium diatomic anion

²Π

D_∞h

627

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

628

LiOH

lithium hydroxide

¹Σ

C_∞v

629

NaOH

sodium hydroxide

¹Σ

C_∞v

630

BeOH

beryllium monohydroxide

²A^'

C_s

631

BeOH

beryllium monohydroxide

²Σ

C_∞v

632

MgOH

magnesium hydroxide

²A^'

C_s

633

HBO

Boron hydride oxide

¹Σ

C_∞v

634

HBS

hydrogen boron sulfide

¹Σ

C_∞v

635

COH

Hydroxymethylidyne

636

HCO

Formyl radical

²A^'

C_s

637

HCO^-

formyl anion

¹A^'

C_s

638

HCO⁺

Formyl cation

¹Σ

C_∞v

639

HCS

Thioformyl radical

²A^'

C_s

640

HCS

Thioformyl radical

²Π

C_∞v

641

HCS^-

Thioformyl anion

¹A^'

C_s

642

HCS^-

Thioformyl anion

³A^"

C_s

643

HCS⁺

Thioformyl cation

¹Σ

C_∞v

644

HNO

Nitrosyl hydride

¹A^'

C_s

645

HNO^-

Nitrosyl hydride anion

²A^"

C_s

646

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

647

HNS

Sulfur imide

¹A^'

C_s

648

HNS^-

Sulfur imide anion

²A

C_s

649

HO₂

Hydroperoxy radical

²A^"

C_s

650

HO₂

Hydroperoxy radical

²Π

C_∞v

651

HO₂^-

Hydroperoxy anion

¹A^'

C_s

652

HO₂⁺

Hydroperoxy cation

³A^"

C_s

653

HO₂⁺

Hydroperoxy cation

³Σ

C_∞v

654

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

655

HSO⁺

Sulfur Monoxide, S-protonated

656

SOH

Sulfur Hydroxide

657

SOH⁺

Sulfur Monoxide, protonated

658

HS₂

Thiosulfeno radical

²A^"

C_s

659

H₂CO

Formaldehyde

¹A₁

C_2v

660

H₂CO^-

formaldehyde anion

²A^'

C_s

661

H₂CO^-

formaldehyde anion

662

H₂CO⁺

formaldehyde cation

²B₂

C_2v

663

HOCH

hydroxycarbene

¹A^'

CS trans

664

HOCH

hydroxycarbene

¹A^'

CS cis

665

H₂CS

Thioformaldehyde

¹A₁

C_2v

666

H₂CS^-

thioformaldehyde anion

667

H₂CS^-

thioformaldehyde anion

668

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

669

H₂CSe

Selenoformaldehyde

670

H₂O₂

Hydrogen peroxide

¹A

C₂

671

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

672

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

673

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

674

H₂OO

water oxide

675

HOSH

hydrogen thioperoxide

676

H₂S₂

Disulfane

¹A

C₂

677

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

678

H₂Se₂

hydrogen diselenide

679

CH₂OH

Hydroxymethyl radical

²A

C₁

680

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

681

CH₃O

Methoxy radical

²A^'

C₁

682

CH₃O^-

methoxy anion

¹A₁

C_3v

683

CH₃S

thiomethoxy

²A^'

C_3v

684

NH₂OH

hydroxylamine

¹A^'

C_s

685

NH₂OH⁺

Hydroxylamine cation

686

NH₃O

Ammonia Oxide

¹A₁

C_3v

687

H₂POH

Phosphinous acid

¹A₁^'

CS trans

688

H₂POH

Phosphinous acid

¹A₁^'

CS cis

689

H₃PO

Phosphine oxide

¹A₁

C_3v

690

NH₂SH

Thiohydroxylamine

691

NH₂SH

Thiohydroxylamine

692

NH₃S

sulfidoazane

693

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

694

CH₃OH

Methyl alcohol

¹A^'

C_s

695

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

696

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

697

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

698

CH₃OH⁺

Methyl alcohol cation

²A

C₁

699

CH₃SH

Methanethiol

¹A^'

C_s

700

SiH₃OH

silanol

701

CH₃SeH

Methane selenol

¹A^'

C_s

702

NH₂OH₂⁺

protonated hydroxylamine

703

NH₃OH⁺

N-protonated hydroxylamine

704

H₂OH₂O

water dimer

¹A^'

C_s

705

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

706

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

707

H₂ONH₃

Water Ammonia Dimer

¹A^'

C₁

708

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

709

LiF

lithium fluoride

¹Σ

C_∞v

710

LiCl

lithium chloride

¹Σ

C_∞v

711

LiCl^-

lithium chloride anion

²Σ

C_∞v

712

LiCl⁺

lithium chloride cation

²Π

C_∞v

713

NaF

sodium fluoride

¹Σ

C_∞v

714

NaF^-

sodium fluoride anion

²Σ

C_∞v

715

NaF⁺

sodium fluoride cation

²Σ

C_∞v

716

NaCl

Sodium Chloride

¹Σ

C_∞v

717

NaCl^-

sodium chloride anion

²Σ

C_∞v

718

NaCl⁺

sodium chloride cation

²Π

C_∞v

719

CuF

Copper monofluoride

¹Σ

C_∞v

720

LiBr

Lithium Bromide

¹Σ

C_∞v

721

LiBr^-

lithium bromide anion

²Σ

C_∞v

722

LiBr⁺

lithium bromide cation

²Π

C_∞v

723

CuCl

Copper monochloride

¹Σ

C_∞v

724

NaBr

Sodium Bromide

¹Σ

C_∞v

725

NaBr^-

sodium bromide anion

²Σ

C_∞v

726

NaBr⁺

sodium bromide cation

²Π

C_∞v

727

LiF^-

lithium fluoride anion

²Σ

C_∞v

728

LiF⁺

lithium fluoride cation

²Π

C_∞v

729

BeF

Beryllium monofluoride

²Σ

C_∞v

730

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

731

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

732

BeCl

beryllium monochloride

²Σ

C_∞v

733

MgF

Magnesium monofluoride

²Σ

C_∞v

734

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

735

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

736

MgCl

magnesium monochloride

²Σ

C_∞v

737

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

738

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

739

ZnF

Zinc monofluoride

²Σ

C_∞v

740

ZnF^-

Zinc monofluoride anion

¹Σ

C_∞v

741

ZnCl

Zinc monochloride

²Σ

C_∞v

742

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

743

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

744

Boron monofluoride

¹Σ

C_∞v

745

BF^-

Boron monofluoride anion

²Π

C_∞v

746

BF⁺

Boron monofluoride cation

²Σ

C_∞v

747

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

748

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

749

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

750

BCl

boron monochloride

¹Σ

C_∞v

751

BCl^-

boron monochloride anion

²Π

C_∞v

752

BCl⁺

boron monochloride cation

²Σ

C_∞v

753

AlCl

Aluminum monochloride

¹Σ

C_∞v

754

AlCl^-

aluminum monochloride anion

²Π

C_∞v

755

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

756

ScF

Scandium monofluoride

¹Σ

C_∞v

757

ScF

Scandium monofluoride

³Δ

C_∞v

758

BBr

Boron monobromide

¹Σ

C_∞v

759

GaF

Gallium monofluoride

¹Σ

C_∞v

760

AlBr

Aluminum monobromide

761

GaCl

Gallium monochloride

¹Σ_G

C_∞v

762

GaBr

Gallium monobromide

763

Fluoromethylidyne

²Π

C_∞v

764

CF^-

carbon monofluoride anion

³Σ

C_∞v

765

CF^-

carbon monofluoride anion

¹Σ

C_∞v

766

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

767

CCl

carbon monochloride

²Π

C_∞v

768

CCl^-

carbon monochloride anion

³Σ

C_∞v

769

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

770

SiF

silicon monofluoride

²Π

C_∞v

771

SiF^-

silicon monofluoride anion

³Σ

C_∞v

772

SiF^-

silicon monofluoride anion

¹Σ

C_∞v

773

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

774

SiCl

Clorosilylidyne

²Π

C_∞v

775

SiCl^-

silicon monochloride anion

³Σ

C_∞v

776

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

777

CBr

Carbon monobromide

²Π

C_∞v

778

GeF

Germanium monofluoride

²Π

C_∞v

779

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

780

GeCl

Germanium monochloride

²Π

C_∞v

781

GeCl⁺

Germanium monochloride cation

782

SiBr

Silicon monobromide

²Π

C_∞v

783

SiBr⁺

Silicon monobromide cation

784

nitrogen fluoride

³Σ

C_∞v

785

nitrogen fluoride

¹Σ

C_∞v

786

NF^-

nitrogen monofluorine anion

²Π

C_∞v

787

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

788

NCl

nitrogen monochloride

³Σ

C_∞v

789

NCl

nitrogen monochloride

¹Σ

C_∞v

790

NCl^-

nitrogen monochloride anion

²Π

C_∞v

791

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

792

phosphorus monofluoride

³Σ

C_∞v

793

phosphorus monofluoride

¹Δ

C_∞v

794

phosphorus monofluoride

¹Σ

C_∞v

795

PF^-

phosphorus monofluoride anion

²Π

C_∞v

796

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

797

PCl

phosphorus chloride

³Σ

C_∞v

798

PCl

phosphorus chloride

¹Σ

C_∞v

799

PCl^-

phosphorus monochloride anion

²Π

C_∞v

800

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

801

AsF

Arsenic monofluoride

³Σ

C_∞v

802

AsF

Arsenic monofluoride

¹Δ

C_∞v

803

AsF

Arsenic monofluoride

¹Σ

C_∞v

804

NBr

nitrogen monobromide

³Σ^-

C_∞v

805

AsCl

Arsenic monochloride

³Σ

C_∞v

806

PBr

Phosphorus monobromide

807

Oxygen monofluoride

²Π

C_∞v

808

FO^-

flourine oxide anion

¹Σ

C_∞v

809

FO⁺

fluorine monoxide cation

³Σ

C_∞v

810

ClO

Monochlorine monoxide

²Π

C_∞v

811

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

812

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

813

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

814

Monosulfur monofluoride

²Π

C_∞v

815

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

816

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

817

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

818

SCl

sulfur monochloride

²Π

C_∞v

819

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

820

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

821

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

822

BrO

Bromine monoxide

²Π

C_∞v

823

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

824

BrO⁺

Bromine monoxide cation

825

SeF

Selenium monofluoride

²Π

C_∞v

826

SBr

Sulfur monobromide radical

827

SBr⁺

Sulfur monobromide cation

828

SeCl

Selenium monochloride

²Π

C_∞v

829

SeBr

Selenium monobromide

830

BrCl

Bromine monochloride

¹Σ

C_∞v

831

F₂

Fluorine diatomic

¹Σ_g

D_∞h

832

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

833

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

834

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

835

ClF^-

clorine monofluoride anion

²Σ

C_∞v

836

ClF⁺

clorine monofluoride cation

²Π

C_∞v

837

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

838

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

839

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

840

BrF

Bromine monofluoride

¹Σ

C_∞v

841

BrF^-

bromine fluoride anion

²Σ

C_∞v

842

BrF⁺

bromine fluoride cation

²Π

C_∞v

843

BrCl^-

bromine chloride anion

²Σ

C_∞v

844

BrCl⁺

bromine chloride cation

²Π

C_∞v

845

Br₂

Bromine diatomic

¹Σ_g

D_∞h

846

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

847

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

848

HCF

Fluoromethylene

¹A^'

C_s

849

HCF

Fluoromethylene

³A^"

C_s

850

HCCl

Chloromethylene

¹A^'

C_s

851

HCCl

Chloromethylene

³A^"

C_s

852

HCCl

Chloromethylene

³Σ

C_∞v

853

HSiF

fluorosilylene

854

HSiCl

Chlorosilylene

855

HSiBr

monobromosilylene

856

CHBr

bromomethylene

¹A^'

C_s

857

CHBr

bromomethylene

³A^"

C_s

858

HOF

Hypofluorous acid

¹A^'

C_s

859

DOCl

Hypochlorous acid-d

¹A^'

C_s

860

HOCl

hypochlorous acid

¹A^'

C_s

861

HOCl⁺

hypochlorous acid cation

862

HOBr

Hypobromous acid

¹A^'

C_s

863

HOBr⁺

Hypobromous acid cation

²A^"

C_s

864

F₂H⁺

Fluorine, protonated

¹A^'

C_s

865

FHF

Hydrogen difluoride

²Π

D_∞h

866

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

867

ClFH⁺

Chlorine fluoride, F-protonated

868

FClH⁺

Chlorine fluoride, Cl-protonated

869

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

870

CH₂Br

bromomethyl radical

²A^'

C_s

871

CH₂Br

bromomethyl radical

872

CH₂F

fluoromethyl radical

²A

C_s

873

CH₂F⁺

fluoromethyl cation

874

CH₂Cl⁺

chloromethyl cation

875

CH₂Cl

chloromethyl radical

²A^'

C_s

876

CH₂Cl

chloromethyl radical

²B₁

C_2v

877

NH₂F

monofluoroamine

¹A^'

C_s

878

NH₂Cl

chloramine

¹A^'

C_s

879

H₂F₂

Hydrogen fluoride dimer

¹A_g

C_s

880

CH₃F⁺

methyl fluoride cation

881

CD₃F

methylfluoride-d3

¹A₁

C_3v

882

CH₃F

Methyl fluoride

¹A₁

C_3v

883

CD₃Cl

methyl chloride d3

¹A₁

C_3v

884

CH₃Cl

Methyl chloride

¹A₁

C_3v

885

CH₃Cl⁺

Methyl chloride cation

886

SiH₃F

monofluorosilane

¹A₁

C_3v

887

SiH₃Cl

chlorosilane

¹A₁

C₁

888

CH₃Br

methyl bromide

¹A₁

C_3v

889

GeH₃F

monofluorogermane

890

GeH₃Cl

monochlorogermane

891

SiH₃Br

bromosilane

¹A₁

C_3v

892

NH₃Cl⁺

protonated monochloroammonia

893

CH₃ClH⁺

methyl chloride, protonated

894

NH₄Cl

Ammonium chloride

895

LiNe⁺

Lithium Neon cation

896

Ne₂

Neon diatomic

¹Σ_g

D_∞h

897

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

898

Ar₂

Argon diatomic

¹S_g

D_∞h

899

Li₃

Lithium trimer

²B₂

C_2v

900

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

901

C₃

carbon trimer

¹Σ_g

D_∞h

902

C₃

carbon trimer

¹A₁

C_2v

903

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

904

C₃⁺

carbon trimer cation

²B₂

C_2v

905

SiC₂

Silicon dicarbide

906

C₃H₃

Propargyl radical

²B₁

C_s

907

C₃H₃^-

Propargyl anion

¹A^'

C_s

908

C₃H₃^-

Propargyl anion

¹A₁

C_2v

909

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

910

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

911

C₃H₄

cyclopropene

¹A₁

C_2v

912

CH₂CCH₂

allene

¹A₁

D_2d

913

CH₃CCH

propyne

¹A^'

C_3v

914

C₃H₅

Allyl radical

²A₂

C_2v

915

C₃H₅

Allyl radical

²A^"

C_s

916

C₃H₅⁺

Allyl cation

¹A₁

C_2v

917

CH₃CHCH

1-propenyl radical

²A^'

C_s

918

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

919

Zn(CH₃)₂

dimethyl zinc

¹A_1G

D_3d

920

Zn(CH₃)₂

dimethyl zinc

¹A₁

C_2v

921

C₃H₆

Cyclopropane

¹A₁^'

D_3h

922

CH₂CHCH₃

Propene

¹A^'

C_s

923

C₃H₇

n-Propyl radical

²A^"

C₁

924

C₃H₇⁺

cyclopropane, protonated

925

CH₃CHCH₃

Isopropyl radical

²A

C₂

926

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

927

C₃H₈

Propane

¹A₁

C_2v

928

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

929

Si₃H₈

trisilane

930

LiCN

lithium cyanide

¹Σ

C*V LiCN

931

LiCN

lithium cyanide

¹A^'

C_s

932

LiCN

lithium cyanide

¹Σ

C*V LiNC

933

NaCN

Sodium Cyanide

¹Σ

C_∞v

934

NaCN

Sodium Cyanide

¹A

C_s

935

NaCN

Sodium Cyanide

¹Σ

C_∞v

936

CuCN

Copper cyanide

¹Σ

C_∞v

937

CuCN

Copper cyanide

³Π

C_s

938

ZnCN

Zinc monocyanide

²Σ

C_∞v

939

ZnNC

Zinc isocyanide

²Σ

C_∞v

940

AlCN

Aluminum monocyanide

941

AlNC

Aluminum isocyanide

942

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

943

CNN

Diazocarbene

944

NCN

Cyanoimidogen

³Σ_g

D_∞h

945

NCN

Cyanoimidogen

¹Σ_g

D_∞h

946

N₃

azide radical

²Π_g

D_∞h

947

N₃^-

azide anion

¹Σ_G

D_∞h

948

N₃⁺

azide cation

³Σ

C_∞v

949

HCCN

cyanomethylene

³A^"

C_s

950

HCCN

cyanomethylene

³Σ

C_∞v

951

HN₃

hydrogen azide

¹A^'

C_s

952

HN₃⁺

Hydrazoic acid cation

953

HNCNH

diiminomethane

¹A

C₂

954

CH₂N₂

diazirine

¹A₁

C_2v

955

CH₂NN

diazomethane

¹A₁

C_2v

956

NH₂CN

cyanamide

¹A^'

C_s

957

NH₂CN

cyanamide

¹A₁

C_2v

958

HNNNH⁺

1,2-Triazadienium

959

NH₂NN⁺

hydrazoic acid, protonated

960

CH₃CN

Acetonitrile

¹A₁

C_3v

961

CH₃CN^-

acetonitrile anion

²E

C_3v

962

CH₃CN^-

acetonitrile anion

²A^'

C_s

963

CH₃CN⁺

Acetonitrile cation

²E

C_3v

964

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

965

CH₃NC

methyl isocyanide

¹A₁

C_3v

966

CHNCH₂

2H-Azirine

967

CHNHCH

1H-Azirine

968

H₂CCNH

Ethenimine

969

H₂CNCH

methyleneaminomethylene

970

HCCNH₂

Ethynamine

971

HCNCH₂⁺

2H-Azirine cation

972

NH₂CNH⁺

cyanamide, cn protonated

973

NH₃CN⁺

cyanamide, amine protonated

974

CH₂CHNH

vinylazine

²A^"

CS cis

975

CH₂CHNH

vinylazine

²A^"

CS trans

976

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

977

NHCHNH₂

aminomethanimine

¹A

C₁

978

C₂H₅N

Aziridine

¹A^'

C₁

979

CH₂CHNH₂

aminoethene

¹A

C₁

980

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

981

CH₃CHNH

ethanimine

¹A^'

CS NH up

982

CH₃CHNH

ethanimine

¹A^'

CS NH down

983

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

984

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

985

NH₂CH₂NH₂

diaminomethane

¹A

C₂

986

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

987

CH₃CH₂NH₂

Ethylamine

988

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

989

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

990

Li₂O

dilithium oxide

¹Σ_g

D_∞h

991

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

992

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

993

Li₂S

dilithium sulfide

¹A₁

C_2v

994

Na₂O

disodium monoxide

¹Σ_g

Linear

995

Na₂O

disodium monoxide

¹A₁

C_2v

996

Na₂S

Sodium sulfide

997

Na₂S

Sodium sulfide

998

LiO₂

Lithium dioxide

999

NaO₂

Sodium superoxide

1000

CCO

Dicarbon monoxide

³Σ

C_∞v

1001

CCO

Dicarbon monoxide

¹Π

C_∞v

1002

CNO^-

fulminate

¹Σ

C_∞v

1003

NCO

isocyanato radical

²Π

C_∞v

1004

NCO^-

cyanate

¹Σ

C_∞v

1005

SCN

thiocyanato radical

²Π

C_∞v

1006

SCN^-

thiocyanide anion

¹Σ

C_∞v

1007

BO₂

Boron dioxide

²A^'

D_∞h

1008

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1009

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1010

BO₂⁺

Boron dioxide cation

¹Π_g

D_∞h

1011

N₂O

Nitrous oxide

¹Σ

C_∞v

1012

N₂O^-

Nitrous oxide anion

²A^'

C_s

1013

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1014

NNS

Nitrogen sulfide

¹Σ

C_∞v

1015

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1016

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1017

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1018

CO₂^-

Carbon dioxide anion

²Π_u

D_∞h

1019

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1020

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1021

OCS

Carbonyl sulfide

¹Σ

C_∞v

1022

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1023

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1024

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1025

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1026

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1027

TiO₂

Titanium dioxide

¹A₁

C_2v

1028

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1029

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1030

OCSe

Carbonyl selenide

¹Σ

C_∞v

1031

SCSe

Carbon sulfide selenide

1032

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1033

CSe₂

Carbon diselenide

¹A₁

D_∞h

1034

NO₂

Nitrogen dioxide

²A₁

C_2v

1035

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1036

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1037

NSO

sulfinyl amidogen

1038

PO₂

Phosphorus dioxide

²A₁

C_2v

1039

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1040

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1041

SNO

Nitrogen oxide sulfide

1042

AsO₂

Aresenic dioxide

²A₁

C_2v

1043

O₃

Ozone

¹A₁

C_s

1044

O₃^-

Ozone anion

²B₁

C_2v

1045

O₃^-

Ozone anion

C_s

1046

O₃⁺

Ozone cation

²A₁

C_2v

1047

SO₂

Sulfur dioxide

¹A₁

C_2v

1048

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1049

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1050

SSO

Disulfur monoxide

¹A^'

C_s

1051

S₃

Sulfur trimer

¹A₁

C_2v

1052

S₃

Sulfur trimer

1053

S₃^-

Sulfur trimer anion

²B₁

C_2v

1054

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1055

SeO₂

Selenium dioxide

¹A₁

C_2v

1056

HCCO

ketenyl radical

²Π

C_∞v

1057

HCCO

ketenyl radical

²A^"

C_s

1058

HCNO

fulminic acid

¹Σ

C_∞v

1059

HCNO

fulminic acid

¹A^'

C_s

1060

HNCO

Isocyanic acid

¹A^'

C_s

1061

HOCN

cyanic acid

¹A^'

C_s

1062

HNCS

Isothiocyanic acid

1063

HSCN

thiocyanic acid

¹A^'

C_s

1064

HCO₂^-

formate anion

¹A₁

C_2v

1065

HCOO

formate neutral radical

²A^'

C_s

1066

HOCO

Hydrocarboxyl radical

¹A^'

cis

1067

HOCO

Hydrocarboxyl radical

¹A^'

trans

1068

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1069

HNO₂

Nitrous acid

¹A^'

C_s

1070

HNO₂⁺

nitrous acid cation

²A^'

C_s

1071

O₃H⁺

protonated ozone

¹A^'

C_s

1072

O₃H⁺

protonated ozone

1073

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1074

C₂H₂O

Oxirene

¹A₁

C_2v

1075

CH₂CO

Ketene

¹A₁

C_2v

1076

CH₂CO⁺

Ketene cation

²B₁

C_2v

1077

HCCOH

ethynol

¹A^'

C_s

1078

CH₂CS

Thioketene

1079

Be(OH)₂

Beryllium hydroxide

1080

Mg(OH)₂

Magnesium dihydroxide

¹A_g

C_2h

1081

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1082

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1083

NH₂NO

Nitrosamide

¹A

C₁

1084

CH₂O₂

Dioxirane

¹A₁

C_2v

1085

H₂COO

Dioxymethyl radical

²A^'

C_s

1086

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1087

HCOOH

Formic acid

¹A^'

C_s

1088

HCOOH

Formic acid

1089

H₂O₃

Hydrogen trioxide

¹A

C₂

1090

HSSSH

trisulfane

¹A

C₂

1091

HSSSH

trisulfane

¹A^'

C_s

1092

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1093

BH₃CO

Borane carbonyl

¹A₁

C_3v

1094

CH₂CHO

Vinyloxy radical

²A^"

C_s

1095

CH₂COH⁺

ketene, protonated

1096

CH₃CO

Acetyl radical

²A^'

C_s

1097

CH₃CO^-

Acetyl anion

¹A^'

C_s

1098

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1099

CHONH₂

formamide

¹A^'

Planar

1100

CHONH₂

formamide

¹A

Non-Planar

1101

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1102

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1103

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1104

CHSNH₂

thioformamide

1105

NHCHSH

Methanimidothioic acid

1106

CH₂OOH

CH2OOH radical

²A

C₁

1107

CH₃OO

methylperoxy radical

²A^"

C_s

1108

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1109

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1110

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1111

CH₃OO⁺

methylperoxy cation

¹A^'

CS eclipsed

1112

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1113

C₂H₄O⁺

ethylene oxide cation

1114

CH₂CHOH

ethenol

¹A^'

C_s

1115

CH₃CHO

Acetaldehyde

¹A^'

C_s

1116

CH₃CHO⁺

acetaldehyde cation

1117

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1118

C₂H₄S

Thiirane

¹A₁

C_2v

1119

CH₂CHSH

Ethenethiol

1120

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1121

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1122

NH₂CHOH⁺

Formamide, O-protonated

1123

CH₂(OH)₂

methanediol

¹A

C₂

1124

CH₃OOH

Methyl peroxide

¹A

C₁

1125

CH₃SSH

Hydrogen methyl disulfide

1126

HSCH₂SH

Methanedithiol

1127

H₂OH₂CO

water formaldehyde dimer

¹A

C₁

1128

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1129

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1130

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1131

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1132

CH₃OCH₂

methoxymethyl radical

²A

C₁

1133

NH₂CH₂OH

aminomethanol

1134

CH₃CH₂OH

Ethanol

¹A^'

C_s

1135

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1136

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1137

CH₃CH₂SH

ethanethiol

¹A

C₁

1138

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1139

CH₃SCH₃⁺

dimethyl sulfide cation

1140

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1141

CH₃OHH₂O

methanol water dimer

¹A^'

C₁

1142

H₂OCH₃OH

water methanol dimer

¹A

C₁

1143

CuF₂

Copper difluoride

²Π_g

D_∞h

1144

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1145

ZnF₂

Zinc difluoride

¹A₁

C_2v

1146

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1147

FCN

Cyanogen fluoride

¹Σ

C_∞v

1148

ClCN

chlorocyanogen

¹Σ

C_∞v

1149

BrCN

Cyanogen bromide

¹Σ

C_∞v

1150

FBO

Boron monofluoride monoxide

1151

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1152

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1153

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1154

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1155

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1156

ZnCl₂

Zinc dichloride

¹A₁

C_2v

1157

BeBr₂

Beryllium bromide

1158

FCO

Carbonyl fluoride

²A^'

C_s

1159

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1160

ClCO

carbonyl monochloride

²A^'

C_s

1161

ClCO

carbonyl monochloride

²Σ

C_∞v

1162

BF₂

Boron difluoride radical

²A₁

C_2v

1163

FNO

Nitrosyl fluoride

¹A^'

C_s

1164

ClNO

Nitrosyl chloride

¹A^'

C_s

1165

FNS

Thionitrosyl fluoride

¹A^'

C_s

1166

FSN

Thiazyl fluoride

¹A^'

C_s

1167

OPCl

Phosphorus oxychloride

1168

BrNO

Nitrosyl bromide

¹A^'

C_s

1169

CF₂

Difluoromethylene

¹A₁

D_∞h

1170

CF₂

Difluoromethylene

³B₁

C_2v

1171

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1172

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1173

CFCl

chlorofluoromethylene

¹A^'

C_s

1174

SiF₂

Silicon difluoride

¹A₁

C_2v

1175

SiF₂

Silicon difluoride

³B₁

C_2v

1176

CCl₂

dichloromethylene

¹A₁

C_2v

1177

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1178

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1179

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1180

GeF₂

Germanium difluoride

¹A₁

C_2v

1181

GeCl₂

Germanium dichloride

¹A₁

C_2v

1182

CBr₂

dibromomethylene

¹A₁

C_2v

1183

CBr₂

dibromomethylene

³B₁

C_2v

1184

FOO

Dioxygen monofluoride radical

²A^"

C_s

1185

FOO⁺

Fluorine dioxide cation

1186

ClOO

chloroperoxy radical

²A^"

C_s

1187

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1188

OClO

Chlorine dioxide

²B₁

D_∞h

1189

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1190

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1191

ClSO

Sulfur chloride oxide

²A^"

C_s

1192

ClS₂

Sulfur chloride

²A^"

C_s

1193

BrOO

Bromine dioxide

1194

OBrO

Bromine dioxide radical

²B₁

C_2v

1195

NF₂

Difluoroamino radical

²B₁

C_2v

1196

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1197

PF₂

Phosphorus difluoride

1198

PF₂⁺

Phosphorus difluoride cation

1199

FClO

chlorosyl fluoride

¹A^'

C_s

1200

F₂O

Difluorine monoxide

¹A₁

C_2v

1201

ClOF

Chlorine hypofluorite

¹A^'

C_s

1202

SF₂

sulfur difluoride

¹A₁

C_2v

1203

SF₂^-

sulfur difluoride anion

²A^'

C_s

1204

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1205

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1206

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1207

SCl₂

Sulfur dichloride

¹A₁

C_2v

1208

SeF₂

Selenium difluoride

1209

BrOCl

Bromine hypochlorite

¹A^'

C_s

1210

SeCl₂

Selenium Dichloride

1211

SBr₂

Sulfur dibromide

1212

SeBr₂

Selenium dibromide

1213

BrOBr

Bromine oxide

¹A₁

C_2v

1214

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1215

F₃^-

trifluoride anion

¹Σ

C_∞v

1216

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1217

Br₃^-

tribromide anion

1218

SFCl

Sulfur chloride fluoride

1219

HCCF

Fluoroacetylene

¹Σ

C_∞v

1220

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1221

HCCCl

Chloroacetylene

¹Σ

C_∞v

1222

HCCBr

bromoacetylene

¹Σ

C_∞v

1223

HFCO

formyl fluoride

¹A^'

C_s

1224

COHCl

Formyl chloride

¹A^'

C_s

1225

COHBr

Formyl bromide

¹A^'

C_s

1226

BHF₂

Difluoroborane

¹A₁

C_2v

1227

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1228

CHF₂

difluoromethyl radical

²A

C_s

1229

CHF₂⁺

difluoromethyl cation

1230

CHFCl

Chlorofluoromethyl radical

1231

CHFCl⁺

Chlorofluoromethyl cation

1232

CHCl₂⁺

dichloromethyl cation

1233

CHBr₂

dibromomethyl radical

1234

HOClO

Chlorous acid

¹A

C₁

1235

HOClO

Chlorous acid

¹A^'

C_s

1236

NHF₂

difluoramine

1237

NHCl₂

dichloroamine

1238

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1239

CH₂FCl

fluorochloromethane

¹A^'

C_s

1240

SiH₂F₂

difluorosilane

1241

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1242

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1243

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1244

CH₂Br₂

dibromomethane

¹A₁

C_2v

1245

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1246

CH₃MgBr

Methyl Magnesium Bromide

1247

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1248

CH₂CHF⁺

fluoroethene cation

²A^"

C_s

1249

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1250

C₂H₃Br

vinyl bromide

¹A^'

C_s

1251

CH₂FOH

fluoromethanol

1252

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1253

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1254

CHClCH₃

1-chloroethyl radical

²A

C₁

1255

C₂H₅F

fluoroethane

¹A^'

C_s

1256

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1257

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1258

C₄

Carbon tetramer

³Σ_g

D_∞h

1259

C₄

Carbon tetramer

1260

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1261

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1262

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1263

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1264

C₄H₄

cyclobutadiene

¹A_g

D_2h

1265

C₄H₄

cyclobutadiene

¹A_1g

D_4h

1266

C₄H₄

Tetrahedrane

1267

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1268

C₄H₆

1-Methylcyclopropene

¹A

C₁

1269

C₄H₆

Cyclobutene

¹A₁

C_2v

1270

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1271

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1272

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1273

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1274

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1275

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1276

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1277

C₄H₈

methylcyclopropane

¹A^'

C_s

1278

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1279

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1280

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1281

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1282

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1283

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1284

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1285

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1286

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1287

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1288

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1289

SiH(CH₃)₃

trimethylsilane

¹A₁

C_3v

1290

Li₃N

trilithium nitride

¹A^'

D_3h

1291

Li₃N

trilithium nitride

¹A₁

C_3v

1292

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1293

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1294

P₄

Phosphorus tetramer

¹A₁

T_d

1295

As₄

Arsenic tetramer

¹A₁

T_d

1296

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1297

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1298

H₂CNCN

cyanamide, methylene

1299

HNCCNH

Ethenediimine

1300

C₃H₃N

acrylonitrile

¹A^'

C_s

1301

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1302

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1303

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1304

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1305

CH₅N₃

Guanidine

¹A

C₁

1306

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1307

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1308

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A

C₂

1309

H₂NCHCHNH₂

diaminoethylene

1310

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1311

CH₆N₃⁺

guanidinium

¹A₁

D₃

1312

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1313

CH₇N₃

triaminomethane

1314

C₄H₈

cyclobutane

¹A₁

D_2d

1315

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1316

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1317

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1318

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1319

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1320

N(SiH₃)₃

trisilylamine

1321

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1322

(CH₃)₃NH⁺

protonated trimethyl amine

1323

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1324

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1325

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1326

ONNO

NO dimer

¹A_g

trans C2H

1327

ONNO

NO dimer

¹A₁

cis C2V

1328

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1329

CO₃

Carbon trioxide

¹A₁

C_2v

1330

CO₃^--

carbonate

¹A₁^'

D_3h

1331

CS₃^--

Carbonotrithioate

1332

NO₃

Nitrogen trioxide

²A₁^'

all bonds equal

1333

NO₃

Nitrogen trioxide

²B₂

one short, two long

1334

NO₃

Nitrogen trioxide

²B₂

one long, two short

1335

NO₃^-

nitrate anion

¹A₁^'

D_3h

1336

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1337

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1338

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1339

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1340

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1341

SO₃^--

Sulfate dianion

1342

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1343

SeO₃

selenium trioxide

¹A₁^'

D_3h

1344

SeO₃

selenium trioxide

¹A₁

C_2v

1345

S₄

Sulfur tetramer

1346

S₄

Sulfur tetramer

1347

S₄

Sulfur tetramer

1348

HCO₃^-

bicarbonate anion

¹A^'

C_s

1349

HNO₃

Nitric acid

¹A^'

C_s

1350

HSO₃

Hydroxysulfonyl radical

²A

C₁

1351

C₃H₂O

Propadienal

1352

C₃H₂O

Propadienal

1353

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1354

C₂H₂O₂⁺

Ethanedial cation

²A_G

C_2h

1355

H₂CO₃

Carbonic acid

¹A₁

C_2v

1356

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1357

H₂SO₃

Sulfurous acid

¹A^'

C_s

1358

H₂SO₃

Sulfurous acid

¹A^'

C_s

1359

C₂H₃NO

Nitrosoethylene

1360

CH₃NCO

methylisocyante

1361

HOCH₂CN

cyanomethanol

1362

CH₃COO^-

acetate anion

¹A^'

eclipsed

1363

CH₃COO^-

acetate anion

offset. at

1364

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1365

CH₃ONO

Methyl nitrite

¹A^'

C₁

1366

NH₂COOH

Carbamic acid

¹A^'

C_s

1367

NH₂COOH

Carbamic acid

¹A

C₁

1368

H₃BO₃

Boric acid

¹A^'

C_3h

1369

H₃AlO₃

Aluminum hydroxide

1370

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1371

C₃H₄O

2-Propyn-1-ol

¹A^'

C_s

1372

C₃H₄O

allenol

¹A^'

C_s

1373

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1374

C₃H₄O

Methylketene

¹A^'

C_s

1375

CH₂CHCHO

Acrolein

¹A^'

C_s

1376

CH₂CHCHO

Acrolein

1377

NH₂CONH₂

Urea

¹A

C₂

1378

NH₂CONH₂

Urea

¹A^'

C_s

1379

NH₂CONH₂⁺

Urea cation

²A₂

C₂

1380

NH₂CSNH₂

Thiourea

¹A

C₂

1381

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1382

C₂H₄O₂

1,3-dioxetane

C_2v

1383

CH₃COOH

Acetic acid

¹A^'

C_s

1384

CH₃OCHO

methyl formate

¹A^'

C_s

1385

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1386

H₂OHCOOH

Water formic acid dimer 1

¹A

C₁

1387

H₂OHCOOH

Water formic acid dimer 2

¹A

C₁

1388

HCOOHH₂O

Formic acid water dimer

¹A

C₁

1389

HOCH₂OOH

hydroxy methyl peroxide

¹A

C₁

1390

CH₂C(OH)NH₂

1-amino vinyl alchohol

1391

CH₃C(OH)=NH

Ethaninidic acid

1392

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1393

CH₃CONH₂

Acetamide

¹A^'

C₁

1394

CH₃CSNH₂

Ethanethioamide

1395

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1396

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1397

C₃H₅OH

Cyclopropanol

¹A

C₁

1398

C₃H₆O

2-Propen-1-ol

¹A

C₁

1399

C₃H₆O

2-Propen-1-ol

¹A^'

C_s

1400

C₃H₆O

Acetone enol

¹A^'

C_s

1401

C₃H₆O

Oxetane

¹A₁

C_2v

1402

C₃H₆O

Propylene oxide

¹A

C₁

1403

CH₃CH₂CHO

Propanal

¹A^'

C_s

1404

CH₃COCH₃

Acetone

¹A₁

C_2v

1405

CH₃COCH₃

Acetone

¹A

C₂

1406

CH₃COCH₃

Acetone

³A^"

C_s

1407

CH₃COCH₃^-

acetone anion

²A^'

C_s

1408

C₃H₆S

Thietane

¹A^'

C_s

1409

C₃H₆S

Thiirane, methyl-

¹A

C₁

1410

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1411

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1412

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1413

CH₃OOCH₃

dimethylperoxide

¹A

C₂

1414

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1415

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1416

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1417

HOCH₂CH₂NH₂

monoethanolamine

¹A^'

C_s

1418

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH out

1419

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1420

C₃H₇OH

1-Propanol

¹A^'

C_s

1421

C₃H₇OH

1-Propanol

1422

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1423

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1424

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1425

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1426

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1427

H₂OCH₃OCH₃

water dimethylether dimer

¹A

C₁

1428

Li₂F₂

Lithium fluoride dimer

1429

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1430

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1431

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1432

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1433

FNO₂

Nitryl fluoride

¹A₁

C_2v

1434

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1435

ClNO₂

Nitryl chloride

¹A₁

C_2v

1436

BrONO

Bromine nitrite

¹A^'

CS trans

1437

BrONO

Bromine nitrite

¹A^'

CS cis

1438

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1439

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1440

CF₂O

Carbonic difluoride

¹A₁

C_2v

1441

CF₂O⁺

Carbonic difluoride cation

1442

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1443

CCl₂O

Phosgene

¹A₁

C_2v

1444

Cl₂CS

Thiophosgene

¹A₁

C_2v

1445

COBr₂

Carbonic dibromide

¹A₁

C_2v

1446

BF₃

Borane, trifluoro-

¹A^'

D_3h

1447

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1448

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1449

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1450

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1451

BF₃⁺

boron trifluoride cation

1452

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1453

BClF₂

Chlorodifluoroborane

1454

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1455

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1456

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1457

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1458

BCl₃⁺

Boron Trichloride cation

1459

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1460

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1461

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1462

BBr₃

Boron tribromide

¹A₁^'

D_3h

1463

ClO₃^-

chlorate anion

¹A₁

C_3v

1464

CF₃

Trifluoromethyl radical

²A₁

C_3v

1465

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1466

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1467

CF₂Cl

difluorochloromethyl radical

1468

CFCl₂

dichlorofluoromethyl radical

1469

CCl₃

Trichloromethyl radical

²A₁

C₃

1470

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1471

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1472

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1473

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1474

CBr₃

tribromomethyl radical

1475

FOOF

Perfluoroperoxide

¹A

C₂

1476

ClO₂F

Chloryl fluoride

¹A^'

C_s

1477

F₂SO

Thionyl Fluoride

¹A^'

C_s

1478

ClOOCl

Dichlorine dioxide

¹A

C₂

1479

FSSF

Difluorodisulfane

¹A

C₂

1480

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1481

SOCl₂

thionyl chloride

¹A^'

C_s

1482

SSCl₂

Thiothionyl chloride

1483

SeOCl₂

selenium oxychloride

¹A^'

C_s

1484

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1485

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1486

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1487

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1488

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1489

NCl₃

nitrogen trichloride

¹A₁

C_3v

1490

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1491

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1492

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1493

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1494

ClSSCl

Disulfur dichloride

¹A

C₂

1495

SF₃

Sulfur trifluoride

²A^'

C_s

1496

SF₃

Sulfur trifluoride

²B₁

C_2v

1497

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1498

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1499

BrF₃

Bromine trifluoride

¹A₁

C_2v

1500

HClO₃

Chloric Acid

¹A^'

C_s

1501

HClO₃

Chloric Acid

¹A

C₁

1502

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1503

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1504

SiHF₃

trifluorosilane

1505

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1506

CDCl₃

trichloromethane-d

¹A₁

C_3v

1507

CHCl₃

Chloroform

¹A₁

C_3v

1508

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1509

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1510

CHFClBr

fluorochlorobromomethane

¹A

C₁

1511

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1512

CHBr₂F

dibromofluoromethane

1513

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1514

CHBr₃

bromoform

¹A₁

C_3v

1515

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1516

AsF₃H⁺

Arsenic trifluoride, protonated

1517

C₂H₂F₂

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

¹A_g

C_2h

1518

C₂H₂F₂

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

¹A₁

C_2v

1519

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1520

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1521

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1522

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1523

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1524

CHClCHCl

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

¹A_g

C_2h

1525

CHClCHCl

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

¹A₁

C_2v

1526

CHBrCHBr

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

1527

CHBrCHBr

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

1528

CH₃COF

Acetyl fluoride

¹A^'

NULL

1529

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1530

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1531

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1532

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1533

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1534

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1535

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1536

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1537

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1538

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1539

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1540

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1541

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1542

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1543

CH₂CHCH₂F

Allyl Fluoride

1544

CH₂CHCH₂F

Allyl Fluoride

1545

CH₃CHCHF

trans-1-Fluoro-1-propene

1546

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1547

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1548

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1549

CH₂FCH₂OH

2-fluoroethanol

1550

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1551

CH₂FCH₂CH₃

1-Fluoropropane

1552

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1553

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1554

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1555

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1556

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1557

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1558

B₅H₉

pentaborane9

1559

C₅H₄

pentatetraene

1560

C₅H₅

cyclopentadienyl radical

²E₁^"

D_5h

1561

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1562

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1563

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1564

C₅H₆

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

¹A^'

C_s

1565

C₅H₆

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

¹A^'

C_s

1566

C₅H₆

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

¹A^'

C_s

1567

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1568

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1569

C₅H₆

Propellane

¹A₁

D_3h

1570

C₅H₇

1,3-pentadienyl radical

²B₁

C_2v

1571

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1572

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1573

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1574

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1575

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1576

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1577

C₅H₈

1,4-Pentadiene

¹A

C₂

1578

C₅H₈

1-pentyne

¹A^'

C_s

1579

C₅H₈

2,3-Pentadiene

¹A

C₁

1580

C₅H₈

Bicyclo[1.1.1]pentane

1581

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1582

C₅H₈

Cyclopentene

¹A^'

C_s

1583

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1584

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1585

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1586

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1587

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1588

C₅H₁₀

Cyclopentane

¹A

C₁

1589

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1590

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1591

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1592

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1593

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1594

C₅H₁₂

Pentane

¹A₁

C_2v

1595

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1596

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1597

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1598

C₃H₂N₂

Malononitrile

¹A₁

C_s

1599

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1600

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1601

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1602

C₄H₄N

pyrrolide radical

²A₂

C_2v

1603

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1604

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1605

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1606

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1607

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1608

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1609

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1610

C₄H₅N

2H-pyrrole

¹A^'

C_s

1611

C₄H₅N

3H-pyrrole

¹A^'

C_s

1612

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1613

C₄H₅N

Pyrrole

¹A₁

C_2v

1614

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1615

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1616

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1617

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1618

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1619

C₅H₈

Spiropentane

¹A₁

D_2d

1620

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1621

C₄H₉N

Pyrrolidine

¹A^'

C_s

1622

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1623

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

¹A

C₁

1624

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1625

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1626

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1627

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1628

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1629

C₃O₂

Carbon suboxide

¹A₁

C_2v

1630

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1631

B₂O₃

diboron trioxide

1632

B₂O₃

diboron trioxide

1633

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1634

PO₄^---

phosphate

¹A₁

T_d

1635

SO₄^--

sulfate

¹A₁

T_d

1636

HOONO₂

peroxy nitric acid

¹A

C₁

1637

HSO₄^-

bisulfate anion

¹A^'

C_s

1638

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1639

CHOCOOH

oxo acetic acid

¹A^'

C_s

1640

CHOOCHO

diformyl ether

1641

H₂SO₄

Sulfuric acid

¹A

C₁

1642

H₂SeO₄

Selenic acid

¹A

C₂

1643

C₃H₃NO

Isoxazole

¹A^'

C_s

1644

C₃H₃NO

Oxazole

¹A^'

C_s

1645

C₃H₃NS

Thiazole

1646

CH₃C(O)OO

acetyl peroxy radical

¹A^'

C_s

1647

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1648

H₃PO₄

Phosphoric Acid

¹A

C₃

1649

C₄H₄O

Furan

¹A₁

C₂

1650

C₄H₄O⁺

Furan cation

¹A₁

C₂

1651

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1652

C₄H₄S

Thiophene

¹A₁

C_2v

1653

C₄H₄Se

selenophene

1654

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1655

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1656

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1657

C₃H₄O₂

propanedial

¹A

C₁

1658

C₃H₄O₂

propenalol

¹A^'

C_s

1659

HOCHCCHOH

allenediol

¹A

C₂

1660

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1661

C₂H₄O₃

trioxolane124

¹A

C₂

1662

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1663

HOCH₂COOH

Hydroxyacetic acid

¹A

C₁

1664

CH₂CHCONH₂

Acrylamide

¹A

C_s

1665

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1666

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1667

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1668

H₂NCH₂COOH

Glycine

¹A^'

C_s

1669

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1670

C₄H₆O

cis-2-butenal

¹A

C_s

1671

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1672

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1673

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1674

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1675

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1676

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1677

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1678

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1679

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1680

CH₂CHSCHCH₂

Divinyl sulfide

1681

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1682

C₃H₆O₂

1,3-Dioxolane

¹A

C₂

1683

C₃H₆O₂

1,3-Dioxolane

¹A^'

C_s

1684

C₃H₆O₂

1,3-Dioxolane

¹A

C₁

1685

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1686

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1687

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1688

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1689

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1690

C₃H₇NO

dimethylformamide

¹A^'

C_s

1691

C₃H₇NO

dimethylformamide

¹A

C₁

1692

C₃H₇NO

Propanamide

¹A^'

C₁

1693

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1694

C₄H₈O

Cyclobutanol

¹A^'

C₁

1695

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1696

CH₃COCH₂CH₃

2-Butanone

¹A^'

C_s

1697

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1698

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1699

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1700

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1701

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1702

C₃H₈O₂

1,3-Propanediol

¹A

C₁

1703

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1704

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

1705

C₃H₈O₂

Methane, dimethoxy-

¹A₁

C_2v

1706

C₃H₈O₂

Propylene glycol

¹A

C₁

1707

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1708

C₄H₁₀O

1-Butanol

¹A^'

C_s

1709

C₄H₁₀O

1-Butanol

¹A

C₁

1710

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1711

C₄H₁₀O

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

¹A

C₁

1712

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A^'

C_s

1713

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1714

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1715

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1716

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1717

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1718

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1719

C₄H₉SH

1-Butanethiol

1720

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1721

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1722

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1723

FNO₃

Fluorine nitrate

¹A^'

C_s

1724

ClONO₂

Chlorine nitrate

¹A^'

C_s

1725

BrONO₂

Bromine nitrate

¹A^'

C_s

1726

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1727

ClO₄^-

perchlorate anion

¹A₁

T_d

1728

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1729

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1730

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1731

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1732

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1733

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1734

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1735

CF₄

Carbon tetrafluoride

¹A₁

T_d

1736

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1737

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1738

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1739

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1740

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1741

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1742

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1743

CCl₄

Carbon tetrachloride

¹A₁

T_d

1744

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1745

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1746

CBrCl₂F

bromodichlorofluoromethane

1747

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1748

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1749

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1750

CBr₂ClF

dibromochlorofluoromethane

1751

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1752

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1753

CBr₄

Carbon tetrabromide

¹A₁

T_d

1754

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1755

GeBr₄

Germanium tetrabromide

1756

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1757

SeF₄

Selenium tetrafluoride

1758

SCl₄

Sulfur tetrachloride

1759

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1760

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1761

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1762

CHBrCF₂

1-Bromo-2,2-difluoroethylene

¹A^'

C_s

1763

HClO₄

perchloric acid

¹A

C_s

1764

HSO₃F

Fluorosulfonic acid

¹A

C₁

1765

CF₃OH

trifluoromethanol

¹A^'

C_s

1766

CH₂ClCCCl

1,3-dichloropropyne

1767

CHCl₂CCH

3,3-dichloropropyne

1768

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1769

CHCl₂CHO

dichloroacetaldehyde

1770

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1771

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1772

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1773

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1774

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

¹A^'

C_s

1775

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1776

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1777

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1778

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1779

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1780

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1781

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1782

CH₂FCH₂CH₂F

1,3-difluoropropane

1783

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1784

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1785

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1786

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1787

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1788

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1789

CH₃CClCHCH₃

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

¹A^'

C_s

1790

CH₃CClCHCH₃

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

¹A^'

C_s

1791

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1792

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1793

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1794

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1795

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1796

C₂H₂N₂O

Furazan

1797

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1798

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1799

C₆H₄

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

¹A_g

C_s

1800

C₆H₄

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

¹A₁

C_2v

1801

C₆H₄

Benzyne

¹A₁

C_2v

1802

C₆H₅

phenyl

²A₁

C_2v

1803

C₆H₅^-

phenyl anion

¹A₁

C_2v

1804

C₆H₆

Prismane

1805

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1806

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1807

C₆H₆

2,4-Hexadiyne

¹A_1G

D_3d

1808

C₆H₆

Benzene

¹A_1g

D_6h

1809

C₆H₆

Benzvalene

¹A₁

C_2v

1810

C₆H₆

Dewar Benzene

1811

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1812

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1813

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1814

C₆H₈

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

¹A_g

C_s

1815

C₆H₈

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

¹A^'

C_2h

1816

C₆H₈

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

¹A₁

C_2v

1817

C₆H₈

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

¹A₁

C_2v

1818

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1819

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1820

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1821

C₆H₈

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

¹A_g

D_2h

1822

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1823

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1824

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1825

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1826

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1827

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1828

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1829

C₆H₁₀

1-Hexyne

¹A^'

C_s

1830

C₆H₁₀

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

¹A_g

C_2h

1831

C₆H₁₀

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

¹A^'

C_s

1832

C₆H₁₀

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

¹A^'

C_s

1833

C₆H₁₀

2-Hexyne

¹A^'

C₁

1834

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1835

C₆H₁₀

cyclohexene

¹A

C₂

1836

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1837

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1838

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1839

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1840

C₆H₁₂

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

¹A

C_s

1841

C₆H₁₂

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

¹A_g

C_2h

1842

C₆H₁₂

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

¹A^'

C_s

1843

C₆H₁₂

(E)-2-Hexene

¹A^'

C_s

1844

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1845

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1846

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1847

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1848

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1849

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1850

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1851

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1852

C₆H₁₂

3-methylenepentane

¹A

C₁

1853

C₆H₁₂

cis-1,2-dimethylcyclobutane

¹A^'

C_s

1854

C₆H₁₂

cis-1,2-dimethylcyclobutane

¹A

C₁

1855

C₆H₁₂

cis-1,3-dimethylcyclobutane

¹A₁

C_2v

1856

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1857

C₆H₁₂

Cyclohexane

¹A

twist boat

1858

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1859

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1860

C₆H₁₂

hex-1-ene

¹A^'

C_s

1861

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1862

C₆H₁₄

Hexane

¹A_g

C_2h

1863

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1864

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1865

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1866

N₃P₃

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

1867

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1868

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1869

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1870

CH₃N₅

5-Aminotetrazole

¹A

C₁

1871

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1872

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1873

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1874

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1875

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1876

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1877

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1878

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1879

C₅H₅N

Pyridine

¹A₁

C_2v

1880

B₃N₃H₆

borazine

¹A₁^'

D_3h

1881

C₆H₆

Fulvene

¹A₁

C_2v

1882

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1883

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1884

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1885

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1886

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1887

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1888

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1889

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1890

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1891

C₅H₉N

Pentanenitrile

¹A^'

C_s

1892

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1893

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1894

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1895

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1896

C₅H₁₁N

Piperidine

¹A^'

NH axial

1897

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1898

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1899

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1900

C₂O₄^--

oxalate anion

¹A_g

D_2h

1901

C₂O₄^--

oxalate anion

¹A₁

D_2d

1902

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1903

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1904

C₃H₂O₃

vinylene carbonate

1905

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1906

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1907

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1908

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1909

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1910

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1911

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1912

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1913

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1914

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1915

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1916

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1917

C₄H₅NS

4-Methylthiazole

¹A

C₁

1918

C₅H₆O

2H-Pyran

1919

C₅H₆O

2-methylfuran

¹A

C₁

1920

C₅H₆O

2-methylfuran

¹A^'

C_s

1921

C₅H₆O

3-Methylfuran

¹A^'

C_s

1922

C₅H₆O

Pentadienal

1923

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1924

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1925

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1926

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1927

C₄H₆O₂

2,3-Butanedione

¹A

C₂

1928

C₄H₆O₂

2,3-Butanedione

¹A_g

C_i

1929

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1930

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1931

C₄H₆OS

2,3-dihydrothiophene-2-ol

¹A

C₁

1932

C₄H₆OS

2,5-dihydrothiophene-3-ol

¹A

C₁

1933

C₄H₆OS

4,5-dihydrothiophene-2-ol

¹A

C₁

1934

C₄H₆OS

4,5-dihydrothiophene-3-ol

¹A

C₁

1935

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1936

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1937

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1938

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1939

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1940

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_G

C_i

1941

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1942

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1943

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1944

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1945

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1946

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1947

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1948

C₄H₇NO

Methacrylamide

¹A

C₁

1949

C₄H₇NO

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

¹A^'

C₁

1950

HCONH₂CN₂H₄

formamide aminomethanimine dimer

¹A

C₁

1951

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1952

C₃H₇ONO

Propyl nitrite

¹A

C₁

1953

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1954

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1955

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1956

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1957

NH₂COOC₂H₅

Urethane

¹A

C₁

1958

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1959

C₅H₈O

Cyclopentanone

¹A

C₂

1960

C₅H₈O

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

¹A

C₁

1961

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1962

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1963

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1964

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1965

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1966

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1967

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1968

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1969

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1970

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1971

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1972

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1973

C₄H₉NO

Butanamide

¹A

C₁

1974

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1975

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1976

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1977

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1978

C₅H₁₀O

2-Pentanone

¹A^'

C_s

1979

C₅H₁₀O

2-Pentanone

¹A

C₁

1980

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1981

C₅H₁₀O

Cyclopentanol

¹A

C₁

1982

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1983

C₅H₁₀O

Pentanal

¹A^'

C₁

1984

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1985

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1986

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1987

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1988

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1989

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1990

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1991

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1992

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1993

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

1994

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1995

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

1996

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

1997

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

1998

C₅H₁₂O

1-Pentanol

¹A^'

C_s

1999

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

2000

C₅H₁₂O

2-Pentanol

¹A

C₁

2001

C₅H₁₂O

3-Pentanol

¹A

C₁

2002

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

2003

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

2004

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

2005

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

2006

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

2007

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

2008

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

2009

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

2010

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

2011

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

2012

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

2013

C₅H₁₂S

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

¹A^'

C₁

2014

C₄F₂

difluorobutadiyne

2015

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

2016

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

2017

CF₃CN⁺

Acetonitrile, trifluoro- cation

²A^'

C_s

2018

B₂F₄

Diboron tetrafluoride

¹A_G

D_2h

2019

B₂F₄

Diboron tetrafluoride

¹A₁

D_2d

2020

B₂F₄

Diboron tetrafluoride

¹A

D₂

2021

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

2022

B₂Cl₄

Diboron tetrachloride

¹A

C₁

2023

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

2024

C₂F₄⁺

Tetrafluoroethylene cation

²B_3u

D_2h

2025

C₂ClF₃

Ethene, chlorotrifluoro-

2026

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

2027

C₂Br₄

tetrabromoethene

2028

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

2029

SiF₅^-

silicon pentafluoride anion

2030

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

2031

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

2032

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

2033

SF₅

Sulfur pentafluoride

²A₁

C_4v

2034

SF₅

Sulfur pentafluoride

²A^'

C_s

2035

BrF₅

bromine pentafluoride

¹A₁

C_4v

2036

ClF₅

chlorinepentafluoride

¹A₁

C_4v

2037

ClF₅

chlorinepentafluoride

¹A₁^'

D_3h

2038

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

2039

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

2040

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

2041

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

2042

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

2043

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

2044

CHCl₂CHCl₂

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

2045

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

2046

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

2047

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

2048

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

2049

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

2050

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

2051

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

2052

C₄H₈Cl₂

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

¹A_g

C_i

2053

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

2054

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

2055

C₄H₈O₂

Butanoic acid

¹A

C₁

2056

C₆H₅CH₂

benzyl radical

²B₁

C_s

2057

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

2058

C₇H₇

cycloheptatrienyl radical

²A^"

C_s

2059

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

2060

C₆H₅CH₃

toluene

¹A^'

C_s

2061

C₇H₈

Norbornadiene

¹A₁

C_2v

2062

C₇H₁₂

Norbornane

¹A₁

C_2v

2063

C₇H₁₄

cycloheptane

¹A

C₂

2064

C₇H₁₆

2-methylhexane

¹A

C₁

2065

C₇H₁₆

3-methylhexane

¹A

C₁

2066

C₇H₁₆

heptane

¹A₁

C_2v

2067

CH(CN)₃

tricyanomethane

2068

HN=C=C(CN)₂

Dicyanoketenimine

2069

C₆H₇N

2-Methylpyridine

¹A^'

C_s

2070

C₆H₅NH₂

aniline

¹A^'

C_s

2071

C₆H₁₃N

2-Methylpiperidine

¹A

C₁

2072

C₆H₁₃N

cyclohexanamine

¹A

C₁

2073

C₆H₁₅N

triethylamine

¹A

C₃

2074

N₂O₅

Dinitrogen pentoxide

¹A^'

C_s

2075

N₂O₅

Dinitrogen pentoxide

C₂

2076

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

2077

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

2078

C₅H₄O₂

furfural

¹A^'

OCCO cis

2079

C₅H₄O₂

furfural

¹A^'

OCCO trans

2080

C₆H₅O

phenoxy radical

²B₁

C_2v

2081

C₅H₅NO

2(1H)-Pyridinone

¹A^'

C_s

2082

C₅H₅NO

2(3H)-Pyridinone

¹A

C_s

2083

C₅H₅NO

2(5H)-Pyridinone

¹A^'

C_s

2084

C₅H₅NO

2-Pyridinol

¹A^'

C_s

2085

C₅H₅NO

3(2H)-Pyridinone

¹A^'

C_s

2086

C₅H₅NO

3(4H)-Pyridinone

¹A^'

C₁

2087

C₅H₅NO

3(6H)-Pyridinone

¹A^'

C_s

2088

C₅H₅NO

3-Pyridinol

¹A^'

C_s

2089

C₅H₅NO

4(1H)-Pryidinone

¹A^'

C_s

2090

C₅H₅NO

4(3H)-Pryidinone

¹A^'

C_s

2091

C₅H₅NO

4-Pyridinol

¹A^'

C_s

2092

C₆H₅OH

phenol

¹A^'

C_s

2093

C₆H₆O

2,4-Cyclohexadienone

¹A

C_s

2094

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

2095

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

2096

C₇H₁₀

Norbornene

2097

C₆H₁₀O

cyclohexanone

¹A^'

C_s

2098

C₆H₁₂O

Oxepane

2099

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

2100

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

2101

F₂CCCF₂

tetrafluoroallene

2102

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

2103

CF₃COCl

trifluoroacetyl chloride

¹A^'

C_s

2104

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

2105

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

2106

SeF₆

Selenium hexafluoride

¹A_1G

O_h

2107

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

2108

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

2109

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

¹A

C₁

2110

CF₃CHCl₂

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

¹A^'

C_s

2111

C₆H₅F

Fluorobenzene

¹A₁

C_2v

2112

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2113

C₆H₅Br

bromobenzene

¹A₁

C_2v

2114

C₈H₆

Calicene

¹A₁

C_2v

2115

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

2116

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

2117

C₈H₆

Pentalene

¹A_g

C_2h

2118

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2119

C₈H₈

cubane

¹A_1G

O_h

2120

C₈H₈

cyclooctatetraene

¹A₁

D_2d

2121

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

2122

CH₃C₆H₄CH₃

meta-xylene

¹A^'

C_s

2123

CH₃C₆H₄CH₃

paraxylene

¹A_g

C_2h

2124

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

2125

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

2126

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

2127

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D₃

2128

C₈H₁₈

Octane

¹A_G

C_2h

2129

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

2130

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2131

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

2132

S₄N₄

Tetrasulfur tetranitride

2133

S₈

Octasulfur

¹A₁

D_4d

2134

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2135

C₄H₄N₂O₂

Uracil

¹A^'

C_s

2136

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2137

C₆H₅OCH₃

Anisole

¹A^'

C_s

2138

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

2139

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

2140

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

2141

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

2142

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2143

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

2144

CF₂ClCF₂Cl

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

¹A_g

C_2h

2145

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

¹A^'

C_s

2146

CF₂ClCFCl₂

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

¹A

C₁

2147

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2148

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2149

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2150

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2151

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

2152

C₆H₄Cl₂

1,4-dichlorobenzene

2153

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2154

C₉H₈

Indene

¹A^'

C_s

2155

C₉H₈

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

¹A₁

D_2d

2156

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2157

C(CN)₄

tetracyanomethane

¹A₁

T_d

2158

C₅H₄N₄

purine

¹A

C_s

2159

C₈H₇N

Indole

¹A^'

C_s

2160

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2161

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

2162

C₆H₅COOH

benzoic acid

¹A^'

C_s

2163

CH₃COC₆H₅

acetophenone

¹A

C₁

2164

CH₃COC₆H₅

acetophenone

¹A^'

C_s

2165

C₃Cl₃N₃

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

¹A₁^'

D_3h

2166

C₃F₆

hexafluoropropene

2167

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

2168

C₁₀H₈

Azulene

¹A₁

C_2v

2169

C₁₀H₈

Azulene

¹A^'

C_s

2170

C₁₀H₈

naphthalene

¹A_g

D_2h

2171

C₁₀H₁₀

bullvalene

2172

C₁₀H₁₆

adamantane

¹A₁

T_d

2173

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2174

C₆N₄^-

tetracyanoethylene anion

²B_2G

D_2h

2175

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2176

C₄F₆

perfluorobutadiene

¹A

C₂

2177

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2178

C₃F₈

perfluoropropane

¹A₁

C_2v

2179

Fe(C₅H₅)₂

ferrocene

¹A₁^'

D_5h

2180

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2181

C₁₂H₈

Acenaphthylene

¹A₁

C_2v

2182

C₁₂H₈

biphenylene

¹A_g

D_2h

2183

C₁₂H₁₀

biphenyl

¹A

D₂

2184

C₁₂H₁₀

Heptalene

¹A

C₂

2185

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

2186

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

2187

S₂F₁₀

disulphur decafluoride

2188

C₁₃H₁₀

Fluorene

2189

C₁₄H₁₀

Anthracene

¹A_g

D_2h

2190

C₁₄H₁₀

Phenanthrene

¹A₁

C_2v

2191

C₁₄H₁₄

Bibenzyl

¹A

C₂

2192

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2193

C₁₆H₁₀

Pyrene

¹A_g

D_2h

2194

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2195

C₂₄H₁₂

Coronene

¹A_1G

D_6h

Species NOT done yet

count	Species	Name	file name
1	K	Potassium atom	k
2	K^-	Potassium atom anion	k-
3	K⁺	Potassium atom cation	k+
4	KH	Potassium hydride	kh
5	KH⁺	Potassium hydrogen cation	kh+
6	ScH⁺	Scandium monohydride cation	sch+
7	ScH₃	Scandium trihydride	sch3
8	BH₄	borohydride	bh4
9	Sn	Tin atom	sn
10	Sn⁺	Tin cation	sn+
11	GeH⁺	Germaniun monohyrdide cation	geh+
12	CH₄^-	Methane anion	ch4-
13	SnH₄	Stannane	snh4
14	Sb	Antimony atom	sb
15	SbH	Antimony monohydride	sbh
16	NH₃^-	Ammonia anion	nh3-
17	SbH₃	Stibine	sbh3
18	Cr	Chromium atom	cr
19	Te	Tellurium atom	te
20	Te⁺	Tellurium atom cation	te+
21	TeH	Telluryl radical	teh
22	H₂Te	Hydrogen Telluride	h2te
23	Mn	Manganese atom	mn
24	I	Iodine atom	iodine
25	I^-	Iodine atom anion	iodine-
26	I⁺	Iodine atom cation	iodine+
27	HI	Hydrogen iodide	hi
28	HI⁺	Hydrogen iodide cation	hi+
29	H₂I⁺	Iodonium	h2i+
30	Xe	Xenon atom	xe
31	XeH⁺	Xenon, protonated	xeh+
32	H₂Ar	H2 Ar dimer	h2ar
33	Co	Cobalt atom	cobalt
34	Ni	Nickel atom	ni
35	LiK	Lithium Potassium	lik
36	NaK	Sodium Potassium	nak
37	NaK⁺	Sodium Potassium diatomic cation	nak+
38	K₂	Potassium diatomic	k2
39	BeMg	Beryllium Magnesium	bemg
40	BAl	Boron Aluminum	bal
41	BGa	Boron Gallium	bga
42	AlGa	Aluminum Gallium	alga
43	CaC	Calcium monocarbide	cac
44	CH₂BH	methyleneborane	ch2bh
45	C₂H₃^-	vinyl anion	c2h3-
46	CH₃BH₂	methylborane	ch3bh2
47	BP	Boron monophosphide	bp
48	GaP	Gallium monophosphide	gap
49	SbN	Antimony nitride	sbn
50	CH₃NH₂⁺	methyl amine cation	ch3nh2+
51	CH₃PH₃⁺	methyl phosphine, protonated	ch3ph3+
52	KO	Potassium monoxide	ko
53	KO⁺	Potassium monoxide cation	ko+
54	CaS	Calcium sulfide	cas
55	GeO⁺	Germanium monoxide cation	geo+
56	GeS	Germanium monosulfide	ges
57	TeO	Tellurium monoxide	teo
58	Te₂	Tellurium diatomic	te2
59	KOH	Potassium hydroxide	koh
60	COH⁺	Carbon Monoxide, protonated	coh+
61	NOH	Hydroxyimidogen	noh
62	NOH⁺	O-protonated nitric oxide	noh+
63	H₂NO	nitroxide	h2no
64	CH₃O⁺	Methoxy cation	ch3o+
65	H₂CSH⁺	Thioformaldehyde, protonated	h2csh+
66	CH₃SH⁺	Methanethiol cation	ch3sh+
67	KF	Potassium Fluoride	kf
68	KCl	Potassium Chloride	kcl
69	KBr	Potassium Bromide	kbr
70	LiI	Lithium Iodide	lii
71	NaI	Sodium Iodide	nai
72	KI	Potassium Iodide	ki
73	TiCl	Titanium Monochloride	ticl
74	ZnF⁺	Zinc monofluoride cation	znf+
75	CaBr	Calcium monobromide	cabr
76	GaF⁺	Gallium monofluoride cation	gaf+
77	GaCl⁺	Gallium monochloride cation	gacl+
78	AlI	Aluminum monoiodide	ali
79	SbF	Antimony monofluoride	sbf
80	SbCl	Antimony monochloride	sbcl
81	IO	Iodine monoxide	io
82	IF	Iodine monofluoride	if
83	ICl	Iodine monochloride	icl
84	IBr	Iodine monobromide	ibr
85	I₂	Iodine diatomic	i2
86	I₂⁺	Iodine diatomic cation	i2+
87	HOI	Hypoiodous acid	hoi
88	CH₃I	methyl iodide	ch3i
89	SiH₃I	Silyl Iodide	sih3i
90	Ar₂⁺	Argon diatomic cation	ar2+
91	C₃H₃	cyclopropenyl radical	cpr
92	KCN	Potassium cyanide	kcn
93	HCNN	diazomethyl radical	hcnn
94	HNCNH₂⁺	diiminomethane, protonated	hncnh2+
95	NCNH₃⁺	Cyanamide, protonated	ncnh3+
96	NH₂BHNH₂	diaminoborane	nh2bhnh2
97	C₂H₅NH⁺	Protonated Aziridine	c2h5nh+
98	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
99	(CH₃)₂NH₂⁺	dimethylammonium cation	dmam
100	CH₃CH₂NH₃⁺	ethylamine, protonated	pea
101	SCTe	Carbon sulfide Telluride	scte
102	SeO₂⁺	Selenium dioxide cation	seo2+
103	TeO₂	Tellurium Dioxide	teo2
104	CS₂H⁺	Carbon disulfide, protonated	cs2h+
105	HNNO	nitrosoazane	hnno
106	HNNO⁺	Nitrous oxide, N-protonated	hnno+
107	NNOH⁺	Nitrous Oxide, O-protonated	nnoh+
108	CH₂BOH	hydroxy(methylene)borane	ch2boh
109	CH₃BO	Borane, methyloxo-	ch3bo
110	CH₂NOH	formaldoxime	ch2noh
111	CH₃NO	nitrosomethane	ch3no
112	CNOH₃	1,2-oxaziridine	cnoh3
113	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
114	CH₃CHOH	1-hydroxy-ethyl radical	ch3choh
115	CH₃CHOH⁺	acetaldehyde, protonated	ch3choh+
116	ICN	Cyanogen iodide	icn
117	CaBr₂	Calcium dibromide	cabr2
118	INO	Nitrosyl iodide	ino
119	SiF₂⁺	Silicon difluoride cation	sif2+
120	I₃^-	triiodide	i3-
121	HFCO⁺	formyl fluoride cation	hfco+
122	CHCl₂	dichloromethyl radical	chcl2
123	CH₂FI	fluoroiodomethane	ch2fi
124	CH₂ClI	chloroiodomethane	ch2cli
125	CH₂BrI	bromoiodomethane	ch2bri
126	CH₂I₂	Diiodomethane	ch2i2
127	C₂H₃I	Vinyl iodide	c2h3i
128	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
129	C₂H₅I	Ethyl iodide	c2h5i
130	KrF₂	Krypton difluoride	krf2
131	XeF₂	Xenon difluoride	xef2
132	B₄H₁₀	Tetraborane(10)	b4h10
133	B(CH₃)₃	trimethylborane	bme3
134	CH₃N₃	methyl azide	ch3n3
135	CH₃NHN₂⁺	methyl azide, protonated	ch3nhn2+
136	C₃H₇N	Azetidine	azet
137	P(CH₃)₃	trimethylphosphine	tmp
138	Li₂O₂	dilithium dioxide	li2o2
139	K₂O₂	dipotassium dioxide	k2o2
140	TeO₃	Tellurium trioxide	teo3
141	NH₂NO₂	nitramide	nh2no2
142	C₂H₂CO	cyclopropenone	c2h2co
143	HCCCHO	2-propynal	hcccho
144	H₂CS₃	thiocarbonic acid	h2cs3
145	NH₂COOH₂⁺	Carbamic acid, O-protonated	nh2cooh2+
146	NH₃COOH⁺	protonated Carbamic acid	nh3cooh+
147	CH₃COCH₂	Acetonyl radical	ch3coch2
148	HCONHCH₃	N-methylformamide	nmfa
149	CH₅N₂O⁺	urea, N-protonated	ch4n2o+
150	H₂NCOHNH₂⁺	urea, protonated	ureah+
151	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
152	Na₂F₂	Sodium Fluoride Dimer	na2f2
153	ClONO	chlorine nitrite	clono
154	AlBr₃	Aluminum Bromide	albr3
155	ClO₃	Chlorine trioxide	clo3
156	BrO₃^-	Bromate anion	bro3-
157	SiF₃	Silicon trifluoride radical	sif3
158	SiF₃⁺	Silicon trifluoride cation	sif3+
159	SbF₃	Antimony Trifluoride	sbf3
160	AsCl₃	Arsenous trichloride	ascl3
161	SbCl₃	Antimony Trichloride	sbcl3
162	AsBr₃	Arsenic tribromide	asbr3
163	NI₃	Nitrogen triiodide	ni3
164	PI₃	Phosphorus triiodide	pi3
165	IF₃	iodone trifluoride	if3
166	CHF₂I	difluoroiodomethane	chf2i
167	CHFClI	fluorochloroiodomethane	chfcli
168	CHCl₂I	dichloroiodomethane	chcl2i
169	CHI₃	Iodoform	chi3
170	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
171	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
172	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	ch2fch2cl
173	CH₂CFCH₃	2-fluoropropene	2fpro
174	CH₂ClCH₂OH	2-Chloroethanol	ch2clch2oh
175	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	ch2clch2oh2+
176	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
177	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
178	C₂H₃N₃	1H-1,2,4-Triazole	c288880
179	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
180	C₄H₆N⁺	pyrrole, alpha-protonated	appyr
181	C₄H₆N⁺	pyrrole, protonated	ppyr
182	NH(C₂H₅)₂	diethylamine	dea
183	MgCO₃	Magnesium Carbonate	mgco3
184	BeCO₃	Beryllium Carbonate	beco3
185	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
186	C₄H₈O	Furan, tetrahydro-	thf
187	C₄H₁₀O⁺	1-Butanol cation	butanol1+
188	CCl₄⁺	Carbon tetrachloride cation	ccl4+
189	CF₃I	trifluoroiodomethane	cf3i
190	CCl₃I	trichloroiodomethane	ccl3i
191	CFBr₃	fluorotribromomethane	cfbr3
192	CFClBrI	fluorochlorobromoiodomethane	cfclbri
193	CF₂I₂	difluorodiiodomethane	cf2i2
194	CCl₂I₂	dichlorodiiodomethane	ccl2i2
195	CBr₃I	tribromoiododmethane	cbr3i
196	CI₄	tetraiodomethane	ci4
197	SiI₄	silicon tetraiodide	sii4
198	ClOF₃	Chlorine trifluoride oxide	clof3
199	CHClCCHCl	1,3-dichloroallene	chclcchcl
200	PF₃CH₂	phosphorane, trifluoromethylene-	pf3ch2
201	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
202	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
203	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
204	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
205	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
206	C₄H₉F	1-fluorobutane	butaf1
207	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
208	XeF₄	Xenon tetrafluoride	xef4
209	CF₃PH₂	phosphine, (trifluoromethyl)-	cf3ph2
210	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
211	C₆H₆⁺	Benzene cation	c6h6+
212	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
213	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
214	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
215	C₅H₅N	E-2,4-pentadienenitrile	bdcn
216	Li₂CO₃	Lithium Carbonate	li2co3
217	C₄H₄O₂	2(5H)-Furanone	furanone
218	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
219	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
220	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
221	CF₂CCl₂	difluorodichloroethylene	cf2ccl2
222	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	cfclcclf
223	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	cfclcfcl
224	C₂FCl₃	fluorotrichloroethene	c2fcl3
225	SOF₄	Sulfur tetrafluoride oxide	sof4
226	SF₅⁺	pentafluoro sulfur cation	sf5+
227	SbCl₅	Antimony pentachloride	sbcl5
228	IF₅	pentafluoroiodine	if5
229	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	chfclchclf
230	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	chfclchfcl
231	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	c2h2cl2f2
232	C₄H₃ClO	Furan, 2-chloro	fur2cl
233	C₄H₃ClO	Furan,3-chloro	fur3cl
234	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
235	C₇H₈	cycloheptatriene	cht
236	C₇H₈	Quadricyclane	qucy
237	C₆H₅SH	Benzenethiol	phsh
238	C₅H₈O₂	Acetylacetone	acac
239	C₄H₈O₂S	Sulfolane	sulfolane
240	CH(C₂H₃)₃	trivinyl methane	tvm
241	C₆H₁₂O	hexanal	c6h12o
242	CF₃COO^-	trifluoro acetate anion	cf3coo-
243	PF₆	Hexafluorophosphate neutral	pf6
244	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
245	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
246	C₈H₁₆	cyclooctane	cyclooct
247	C₄O₄^--	squarate dianion	c4o4--
248	C₅H₉NO₂	Proline	proline
249	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
250	IF₇	Iodine heptafluoride	if7
251	C₆H₄F₂	metadifluorobenzene	mdfb
252	C₆H₄Cl₂	1,2-dichlorobenzene	dcb12
253	C₉H₂₀	Nonane	nonane
254	C₈H₁₈O	1-Octanol	octanol
255	C₁₀H₂₂	Decane	decane
256	Fe(CO)₅	Iron pentacarbonyl	ipc
257	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
258	C₁₈H₁₂	Tetracene	tetracene

count

Species

Name

file name

problem

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

ScH⁺

Scandium monohydride cation

sch+

ScH₃

Scandium trihydride

sch3

BH₄

borohydride

bh4

Tin atom

Sn⁺

Tin cation

sn+

GeH⁺

Germaniun monohyrdide cation

geh+

CH₄^-

Methane anion

ch4-

SnH₄

Stannane

snh4

Antimony atom

SbH

Antimony monohydride

sbh

NH₃^-

Ammonia anion

nh3-

SbH₃

Stibine

sbh3

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

TeH

Telluryl radical

teh

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Xenon atom

XeH⁺

Xenon, protonated

xeh+

H₂Ar

H2 Ar dimer

h2ar

Cobalt atom

cobalt

Nickel atom

LiK

Lithium Potassium

lik

NaK

Sodium Potassium

nak

NaK⁺

Sodium Potassium diatomic cation

nak+

K₂

Potassium diatomic

BeMg

Beryllium Magnesium

bemg

BAl

Boron Aluminum

bal

BGa

Boron Gallium

bga

AlGa

Aluminum Gallium

alga

CaC

Calcium monocarbide

cac

CH₂BH

methyleneborane

ch2bh

C₂H₃^-

vinyl anion

c2h3-

CH₃BH₂

methylborane

ch3bh2

Boron monophosphide

GaP

Gallium monophosphide

gap

SbN

Antimony nitride

sbn

CH₃NH₂⁺

methyl amine cation

ch3nh2+

CH₃PH₃⁺

methyl phosphine, protonated

ch3ph3+

Potassium monoxide

KO⁺

Potassium monoxide cation

ko+

CaS

Calcium sulfide

cas

GeO⁺

Germanium monoxide cation

geo+

GeS

Germanium monosulfide

ges

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

KOH

Potassium hydroxide

koh

COH⁺

Carbon Monoxide, protonated

coh+

NOH

Hydroxyimidogen

noh

NOH⁺

O-protonated nitric oxide

noh+

H₂NO

nitroxide

h2no

CH₃O⁺

Methoxy cation

ch3o+

H₂CSH⁺

Thioformaldehyde, protonated

h2csh+

CH₃SH⁺

Methanethiol cation

ch3sh+

Potassium Fluoride

KCl

Potassium Chloride

kcl

KBr

Potassium Bromide

kbr

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

TiCl

Titanium Monochloride

ticl

ZnF⁺

Zinc monofluoride cation

znf+

CaBr

Calcium monobromide

cabr

GaF⁺

Gallium monofluoride cation

gaf+

GaCl⁺

Gallium monochloride cation

gacl+

AlI

Aluminum monoiodide

ali

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

Iodine monoxide

Iodine monofluoride

ICl

Iodine monochloride

icl

IBr

Iodine monobromide

ibr

I₂

Iodine diatomic

I₂⁺

Iodine diatomic cation

i2+

HOI

Hypoiodous acid

hoi

CH₃I

methyl iodide

ch3i

SiH₃I

Silyl Iodide

sih3i

Ar₂⁺

Argon diatomic cation

ar2+

C₃H₃

cyclopropenyl radical

cpr

KCN

Potassium cyanide

kcn

HCNN

diazomethyl radical

hcnn

HNCNH₂⁺

diiminomethane, protonated

hncnh2+

NCNH₃⁺

Cyanamide, protonated

ncnh3+

NH₂BHNH₂

diaminoborane

nh2bhnh2

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

(CH₃)₂NH₂⁺

dimethylammonium cation

dmam

100

CH₃CH₂NH₃⁺

ethylamine, protonated

pea

101

SCTe

Carbon sulfide Telluride

scte

102

SeO₂⁺

Selenium dioxide cation

seo2+

103

TeO₂

Tellurium Dioxide

teo2

104

CS₂H⁺

Carbon disulfide, protonated

cs2h+

105

HNNO

nitrosoazane

hnno

106

HNNO⁺

Nitrous oxide, N-protonated

hnno+

107

NNOH⁺

Nitrous Oxide, O-protonated

nnoh+

108

CH₂BOH

hydroxy(methylene)borane

ch2boh

109

CH₃BO

Borane, methyloxo-

ch3bo

110

CH₂NOH

formaldoxime

ch2noh

111

CH₃NO

nitrosomethane

ch3no

112

CNOH₃

1,2-oxaziridine

cnoh3

113

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

114

CH₃CHOH

1-hydroxy-ethyl radical

ch3choh

115

CH₃CHOH⁺

acetaldehyde, protonated

ch3choh+

116

ICN

Cyanogen iodide

icn

117

CaBr₂

Calcium dibromide

cabr2

118

INO

Nitrosyl iodide

ino

119

SiF₂⁺

Silicon difluoride cation

sif2+

120

I₃^-

triiodide

i3-

121

HFCO⁺

formyl fluoride cation

hfco+

122

CHCl₂

dichloromethyl radical

chcl2

123

CH₂FI

fluoroiodomethane

ch2fi

124

CH₂ClI

chloroiodomethane

ch2cli

125

CH₂BrI

bromoiodomethane

ch2bri

126

CH₂I₂

Diiodomethane

ch2i2

127

C₂H₃I

Vinyl iodide

c2h3i

128

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

129

C₂H₅I

Ethyl iodide

c2h5i

130

KrF₂

Krypton difluoride

krf2

131

XeF₂

Xenon difluoride

xef2

132

B₄H₁₀

Tetraborane(10)

b4h10

133

B(CH₃)₃

trimethylborane

bme3

134

CH₃N₃

methyl azide

ch3n3

135

CH₃NHN₂⁺

methyl azide, protonated

ch3nhn2+

136

C₃H₇N

Azetidine

azet

137

P(CH₃)₃

trimethylphosphine

tmp

138

Li₂O₂

dilithium dioxide

li2o2

139

K₂O₂

dipotassium dioxide

k2o2

140

TeO₃

Tellurium trioxide

teo3

141

NH₂NO₂

nitramide

nh2no2

142

C₂H₂CO

cyclopropenone

c2h2co

143

HCCCHO

2-propynal

hcccho

144

H₂CS₃

thiocarbonic acid

h2cs3

145

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

146

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

147

CH₃COCH₂

Acetonyl radical

ch3coch2

148

HCONHCH₃

N-methylformamide

nmfa

149

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

150

H₂NCOHNH₂⁺

urea, protonated

ureah+

151

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

152

Na₂F₂

Sodium Fluoride Dimer

na2f2

153

ClONO

chlorine nitrite

clono

154

AlBr₃

Aluminum Bromide

albr3

155

ClO₃

Chlorine trioxide

clo3

156

BrO₃^-

Bromate anion

bro3-

157

SiF₃

Silicon trifluoride radical

sif3

158

SiF₃⁺

Silicon trifluoride cation

sif3+

159

SbF₃

Antimony Trifluoride

sbf3

160

AsCl₃

Arsenous trichloride

ascl3

161

SbCl₃

Antimony Trichloride

sbcl3

162

AsBr₃

Arsenic tribromide

asbr3

163

NI₃

Nitrogen triiodide

ni3

164

PI₃

Phosphorus triiodide

pi3

165

IF₃

iodone trifluoride

if3

166

CHF₂I

difluoroiodomethane

chf2i

167

CHFClI

fluorochloroiodomethane

chfcli

168

CHCl₂I

dichloroiodomethane

chcl2i

169

CHI₃

Iodoform

chi3

170

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

171

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

172

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

173

CH₂CFCH₃

2-fluoropropene

2fpro

174

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

175

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

176

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

177

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

178

C₂H₃N₃

1H-1,2,4-Triazole

c288880

179

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

180

C₄H₆N⁺

pyrrole, alpha-protonated

appyr

181

C₄H₆N⁺

pyrrole, protonated

ppyr

182

NH(C₂H₅)₂

diethylamine

dea

183

MgCO₃

Magnesium Carbonate

mgco3

184

BeCO₃

Beryllium Carbonate

beco3

185

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

186

C₄H₈O

Furan, tetrahydro-

thf

187

C₄H₁₀O⁺

1-Butanol cation

butanol1+

188

CCl₄⁺

Carbon tetrachloride cation

ccl4+

189

CF₃I

trifluoroiodomethane

cf3i

190

CCl₃I

trichloroiodomethane

ccl3i

191

CFBr₃

fluorotribromomethane

cfbr3

192

CFClBrI

fluorochlorobromoiodomethane

cfclbri

193

CF₂I₂

difluorodiiodomethane

cf2i2

194

CCl₂I₂

dichlorodiiodomethane

ccl2i2

195

CBr₃I

tribromoiododmethane

cbr3i

196

CI₄

tetraiodomethane

ci4

197

SiI₄

silicon tetraiodide

sii4

198

ClOF₃

Chlorine trifluoride oxide

clof3

199

CHClCCHCl

1,3-dichloroallene

chclcchcl

200

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

201

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

202

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

203

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

204

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

205

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

206

C₄H₉F

1-fluorobutane

butaf1

207

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

208

XeF₄

Xenon tetrafluoride

xef4

209

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

210

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

211

C₆H₆⁺

Benzene cation

c6h6+

212

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

213

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

214

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

215

C₅H₅N

E-2,4-pentadienenitrile

bdcn

216

Li₂CO₃

Lithium Carbonate

li2co3

217

C₄H₄O₂

2(5H)-Furanone

furanone

218

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

219

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

220

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

221

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

222

CFClCClF

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

cfclcclf

223

CFClCFCl

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

cfclcfcl

224

C₂FCl₃

fluorotrichloroethene

c2fcl3

225

SOF₄

Sulfur tetrafluoride oxide

sof4

226

SF₅⁺

pentafluoro sulfur cation

sf5+

227

SbCl₅

Antimony pentachloride

sbcl5

228

IF₅

pentafluoroiodine

if5

229

CHFClCHClF

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

chfclchclf

230

CHFClCHFCl

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

chfclchfcl

231

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

232

C₄H₃ClO

Furan, 2-chloro

fur2cl

233

C₄H₃ClO

Furan,3-chloro

fur3cl

234

C₄H₈Cl₂

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

c2211678

235

C₇H₈

cycloheptatriene

cht

236

C₇H₈

Quadricyclane

qucy

237

C₆H₅SH

Benzenethiol

phsh

238

C₅H₈O₂

Acetylacetone

acac

239

C₄H₈O₂S

Sulfolane

sulfolane

240

CH(C₂H₃)₃

trivinyl methane

tvm

241

C₆H₁₂O

hexanal

c6h12o

242

CF₃COO^-

trifluoro acetate anion

cf3coo-

243

PF₆

Hexafluorophosphate neutral

pf6

244

CHCl₂CClF₂

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

chcl2cclf2

245

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

246

C₈H₁₆

cyclooctane

cyclooct

247

C₄O₄^--

squarate dianion

c4o4--

248

C₅H₉NO₂

Proline

proline

249

CF₃CCl₃

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

cf3ccl3

250

IF₇

Iodine heptafluoride

if7

251

C₆H₄F₂

metadifluorobenzene

mdfb

252

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

253

C₉H₂₀

Nonane

nonane

254

C₈H₁₈O

1-Octanol

octanol

255

C₁₀H₂₂

Decane

decane

256

Fe(CO)₅

Iron pentacarbonyl

ipc

257

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

258

C₁₈H₁₂

Tetracene

tetracene

	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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