CCCBDB List of Species with completed calculations

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List of which calculations are completed at B3LYP /6-31G(2df,p)

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count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
12	He	Helium atom
13	He^-	Helium atom anion	²S	K_h
14	He⁺	Helium atom cation	²S	K_h
15	HeH	Helium hydride	²Σ	C_∞v
16	HeH⁺	Helium hydride cation	¹Σ	C_∞v
17	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
18	Li	Lithium atom	²S	K_h
19	Li^-	Lithium atom anion	¹S	K_h
20	Li⁺	Lithium atom cation	¹S	K_h
21	Na	Sodium atom	²S	K_h
22	Na^-	Sodium atom anion	¹S	K_h
23	Na⁺	Sodium atom cation	¹S	K_h
24	K	Potassium atom	²S	K_h
25	K^-	Potassium atom anion	¹S	K_h
26	K⁺	Potassium atom cation	¹S	K_h
27	Cu	Copper atom	²S	K_h
28	Cu^-	Copper atom anion	¹S	K_h
29	Cu⁺	Copper atom cation	¹S	K_h
30	LiH	Lithium Hydride	¹Σ	C_∞v
31	LiH^-	lithium hydride anion	²Σ	C_∞v
32	LiH⁺	lithium hydride cation	²Σ	C_∞v
33	NaH	sodium hydride	¹Σ	C_∞v
34	NaH^-	sodium hydride anion	²Σ	C_∞v
35	NaH⁺	sodium hydride cation	²Σ	C_∞v
36	KH	Potassium hydride	¹Σ	C_∞v
37	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
38	CuH	Copper monohydride	¹Σ	C_∞v
39	Be	Beryllium atom	¹S	K_h
40	Be^-	Beryllium atom anion	²P	K_h
41	Be⁺	Beryllium atom cation	²S	K_h
42	Mg	Magnesium atom	¹S	K_h
43	Mg^-	Magnesium atom anion	²P	K_h
44	Mg⁺	Magnesium atom cation	²S	K_h
45	Ca	Calcium atom	¹S	K_h
46	Ca^-	Calcium atom anion	²D	K_h
47	Ca⁺	Calcium atom cation	²S	K_h
48	Zn	Zinc atom	¹S	K_h
49	Zn^-	Zinc atom anion	²P	K_h
50	Zn⁺	Zinc atom cation	²S	K_h
51	BeH	beryllium monohydride	²Σ	C_∞v
52	BeH^-	berylium monohydride anion	¹Σ	C_∞v
53	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
54	MgH	magnesium monohydride	²Σ	C_∞v
55	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
56	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
57	CaH	Calcium monohydride	²Σ	C_∞v
58	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
59	TiH	Titanium monohydride	⁴Φ	C_∞v
60	ZnH	Zinc monohydride	²Σ	C_∞v
61	ZnH⁺	Zinc, protonated
62	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
63	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
64	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
65	BeH₂⁺	Beryllium dihydride cation
66	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
67	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
68	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
69	B	Boron atom	²P	K_h
70	B	Boron atom	⁴P	K_h
71	B^-	Boron atom anion	³P	K_h
72	B⁺	Boron atom cation	¹S	K_h
73	Al	Aluminum atom	²P	K_h
74	Al^-	Aluminum atom anion	³P	K_h
75	Al⁺	Aluminum atom cation	¹S	K_h
76	Sc	Scandium atom	²D	K_h
77	Sc⁺	Scandium cation	³D	K_h
78	Ga	Gallium atom	²P
79	Ga^-	Gallium atom anion	³P	O_h
80	Ga⁺	Gallium atom cation	¹S
81	BH	Boron monohydride	¹Σ	C_∞v
82	BH	Boron monohydride	³Π	C_∞v
83	BH^-	boron monohydride anion	²Π	C_∞v
84	BH^-	boron monohydride anion	⁴Σ	C_∞v
85	BH⁺	boron monohydride cation	²Σ	C_∞v
86	AlH	aluminum monohydride	¹Σ	C_∞v
87	AlH^-	aluminum monohydride anion	²Π	C_∞v
88	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
89	ScH	Scandium monohydride	¹Σ	C_∞v
90	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
91	GaH	Gallium monohydride	¹Σ	C_∞v
92	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
93	BH₂	boron dihydride	²A₁	C_2v
94	BH₂^-	boron dihydride anion	³B₁	C_2v
95	BH₂^-	boron dihydride anion	¹A₁	C_2v
96	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
97	AlH₂	aluminum dihydride	²A₁	C_2v
98	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
99	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
100	BH₃	boron trihydride	¹A₁^'	D_3h
101	BH₃^-	boron trihydride anion	²A₂^"	D_3h
102	BH₃⁺	boron trihydride cation	²E^'	D_3h
103	BH₃⁺	boron trihydride cation	²B₂	C_2v
104	BH₃⁺	boron trihydride cation		C_2v
105	AlH₃	aluminum trihydride	¹A₁^'	D_3h
106	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
107	AlH₃^-	aluminum trihydride anion		C_3v
108	AlH₃⁺	aluminum trihydride cation	²E	D_3h
109	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
110	ScH₃	Scandium trihydride	¹A₁^'	D_3h
111	ScH₃	Scandium trihydride	¹A₁	C_3v
112	GaH₃	Gallium trihydride	¹A₁^'	D_3h
113	BH₄	borohydride	²B₂	C_2v
114	BH₄^-	borohydride anion	¹A₁	T_d
115	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
116	C	Carbon atom	³P₀	K_h
117	C	Carbon atom	³P₁	K_h
118	C^-	Carbon atom anion	⁴S	K_h
119	C^-	Carbon atom anion	²D	K_h
120	C⁺	Carbon atom cation	²P	K_h
121	Si	Silicon atom	³P	K_h
122	Si	Silicon atom	¹S	K_h
123	Si^-	Silicon atom anion	⁴S	K_h
124	Si⁺	Silicon atom cation	²P	K_h
125	Ti	Titanium atom	³F	K_h
126	Ge	Germanium atom	³P	K_h
127	Ge^-	Germanium anion	⁴S	K_h
128	Ge⁺	Germanium cation	²P	K_h
129	CH	Methylidyne	²Π_1/2	C_∞v
130	CH	Methylidyne	⁴Σ^-	C_∞v
131	CH^-	methylidyne anion	³Σ	C_∞v
132	CH⁺	Methylidyne cation	¹Σ	C_∞v
133	SiH	Silylidyne	²Π	C_∞v
134	SiH^-	silicon monohydride anion	³Σ	C_∞v
135	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
136	GeH	germylidene	²Π	C_∞v
137	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
138	CH₂	Methylene	³B₁	C_2v
139	CH₂	Methylene	³Σ_G	D_∞h
140	CH₂	Methylene	¹A₁	C_2v
141	CH₂^-	methylene anion	²B₁	C_2v
142	CH₂⁺	methylene cation	²A₁	C_2v
143	CH₂⁺	methylene cation	²Π	D_∞h
144	SiH₂	silicon dihydride	¹A₁	C_2v
145	SiH₂	silicon dihydride	³B₁	C_2v
146	SiH₂^-	silicon dihydride anion	²B₁	C_2v
147	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
148	GeH₂	germylene	¹A₁	C_2v
149	GeH₂^-	germylene anion	²B₁	C_2v
150	CH₃	Methyl radical	²A₁	D_3h
151	CH₃^-	methyl anion	¹A₁	C_3v
152	CH₃⁺	methyl cation	¹A₁^'	D_3h
153	SiH₃	Silyl radical	²A₁	C_3v
154	SiH₃^-	Silyl anion	¹A₁	C_3v
155	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
156	GeH₃	Germyl radical	²A₁	C_3v
157	GeH₃⁺	germyl cation	¹A₁^'	D_3h
158	CD₄	methane-d4	¹A₁	T_d
159	CH₂D₂	methane-d2	¹A₁	C_2v
160	CH₃D	methane-d	¹A₁	C_3v
161	CH₄	Methane	¹A₁	T_d
162	CH₄^-	Methane anion	²A₁	T_d
163	CH₄⁺	Methane cation	²B₁	C_2v
164	CH₄⁺	Methane cation	²T₂	T_d
165	CH₄⁺	Methane cation	²B₂	D_2d
166	CHD₃	methane-d3	¹A₁	C_3v
167	SiH₂D₂	silane-d2
168	SiH₄	Silane	¹A₁	T_d
169	SiH₄⁺	Silane cation	²B₁	C_2v
170	GeH₄	Germane	¹A₁	T_d
171	SiH₅⁺	Silane, protonated
172	N	Nitrogen atom	⁴S	K_h
173	N^-	Nitrogen atom anion	³S	K_h
174	N⁺	Nitrogen atom cation	³P	K_h
175	P	Phosphorus atom	⁴S	K_h
176	P^-	Phosphorus atom anion	³P	K_h
177	P⁺	Phosphorus atom cation	³P	K_h
178	V	Vanadium atom	⁴F	K_h
179	V⁺	Vanadium atom cation	⁵D	K_h
180	As	Arsenic atomic	⁴S	K_h
181	As^-	Arsenic anion	³P	K_h
182	As⁺	Arsenic cation	³P	K_h
183	NH	Imidogen	³Σ^-	C_∞v
184	NH	Imidogen	¹Σ⁺	C_∞v
185	NH^-	Imidogen anion	²Π	C_∞v
186	NH⁺	imidogen cation	²Π	C_∞v
187	PH	phosphorus monohydride	³Σ^-	C_∞v
188	PH	phosphorus monohydride	¹Δ	C_∞v
189	PH^-	phosphorus monohydride anion	²Π	C_∞v
190	PH⁺	phosphorus monohydride cation	²Π	C_∞v
191	AsH	Arsenic monohydride	³Σ	C_∞v
192	AsH	Arsenic monohydride	¹Σ	C_∞v
193	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
194	ND₂	Amidogen-d2	²B₁	C_2v
195	NH₂	Amino radical	²B₁	C_2v
196	NH₂^-	amino anion	¹A₁	C_2v
197	NH₂⁺	Amino cation	³B₁	C_2v
198	NH₂⁺	Amino cation	¹A₁	C_2v
199	PH₂	Phosphino radical	²B₁	C_2v
200	PH₂^-	Phosphino anion	¹A₁	C_2v
201	PH₂⁺	Phosphino cation	¹A₁	C_2v
202	AsH₂	Arsenic dihydride	²A₁	C_2v
203	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
204	ND₃	Ammonia-d3	¹A₁	C_3v
205	NH₃	Ammonia	¹A₁	C_3v
206	NH₃^-	Ammonia anion	²A₁	C_3v
207	NH₃⁺	ammonia cation	²A₂^"	D_3h
208	PH₃	Phosphine	¹A₁	C_3v
209	PH₃⁺	Phosphine cation	²A₁	C_3v
210	AsH₃	Arsine	¹A₁	C_3v
211	AsH₃⁺	Arsine cation	²A₁	C_3v
212	AsH₄⁺	Arsonium
213	NH₄	Ammonium radical
214	NH₄⁺	ammonium cation	¹A₁	T_d
215	PH₄	Phosphoranyl radical
216	PH₄⁺	phosphonium cation
217	O	Oxygen atom	³S	K_h
218	O^-	Oxygen atom anion	²P	K_h
219	O⁺	Oxygen atom cation	⁴S	K_h
220	S	Sulfur atom	³P	K_h
221	S	Sulfur atom
222	S^-	Sulfur atom anion	²P	K_h
223	S⁺	Sulfur atom cation	⁴S	K_h
224	Se	Selenium atom	³P	K_h
225	Se^-	Selenium atom anion	²P	K_h
226	Se⁺	Selenium atom cation	⁴S	K_h
227	DO	Hydroxyl-d	²Π	C_∞v
228	OH	Hydroxyl radical	²Π	C_∞v
229	OH^-	hydroxide anion	¹Σ	C_∞v
230	OH⁺	hydoxyl cation	³Σ	C_∞v
231	OH⁺	hydoxyl cation	¹Σ	C_∞v
232	DS	Mercapto-d	²Π	C_∞v
233	HS	Mercapto radical	²Π	C_∞v
234	HS^-	mercapto anion	¹Σ	C_∞v
235	HS⁺	sulfur monohydride cation	³Σ	C_∞v
236	CrH	Chromium hydride	⁶Σ	C_∞v
237	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
238	HSe	Selenium monohydride	²Π	C_∞v
239	HSe^-	selenium monohydride anion	¹Σ	C_∞v
240	HSe⁺	selenium monohydride cation	³Σ	C_∞v
241	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
242	D₂O	Deuterium oxide	¹A₁	C_2v
243	H₂O	Water	¹A₁	C_2v
244	H₂O^-	water anion	²A₁	C_2v
245	H₂O^-	water anion	²A^'	C_s
246	H₂O⁺	water cation	²B₁	C_2v
247	HDO	Water-d1	¹A₁	C_2v
248	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
249	H₂S	Hydrogen sulfide	¹A₁	C_2v
250	H₂S^-	Hydrogen sulfide anion	²B₂	C_2v
251	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
252	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
253	H₂Se	Hydrogen selenide	¹A₁	C_2v
254	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
255	H₃O⁺	hydronium cation	¹A₁	C_3v
256	H₃S⁺	Sulfonium cation	¹A₁	C_3v
257	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
258	F	Fluorine atom	²P	K_h
259	F^-	Fluorine atom anion	¹S	K_h
260	F⁺	Fluorine atom cation	³S	K_h
261	F⁺	Fluorine atom cation	¹D	K_h
262	Cl	Chlorine atom	²P	K_h
263	Cl^-	Chlorine atom anion	¹S	K_h
264	Cl⁺	Chlorine atom cation	³P	K_h
265	Cl⁺	Chlorine atom cation	¹D	K_h
266	Br	Bromine atom	²P	K_h
267	Br^-	Bromine atom anion	¹S	K_h
268	Br⁺	Bromine atom cation	³P	K_h
269	DF	Hydrofluoric acid-d	¹Σ	C_∞v
270	HF	Hydrogen fluoride	¹Σ	C_∞v
271	HF^-	hydrogen fluoride anion	²Σ	C_∞v
272	HF⁺	hydrogen fluoride cation	²Π	C_∞v
273	DCl	Hydrochloric acid-d	¹Σ	C_∞v
274	HCl	Hydrogen chloride	¹Σ	C_∞v
275	HCl^-	hydrogen chloride anion	²Σ	C_∞v
276	HCl⁺	hydrogen chloride cation	²Π	C_∞v
277	HBr	hydrogen bromide	¹Σ	C_∞v
278	HBr^-	hydrogen bromide anion	²Σ	C_∞v
279	HBr⁺	hydrogen bromide cation	²Π	C_∞v
280	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
281	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
282	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
283	Ne	Neon atom	¹S	K_h
284	Ne	Neon atom
285	Ne^-	Neon atom anion	²S	K_h
286	Ne⁺	Neon atom cation	²P	K_h
287	Ar	Argon atom	¹S	K_h
288	Ar^-	Argon atom anion	²S	K_h
289	Ar⁺	Argon atom cation	²P	K_h
290	Kr	Krypton atom	¹S	K_h
291	Kr⁺	Krypton cation	²P	K_h
292	HeLi⁺	Helium Lithium cation
293	NeH	neon hydrogen	²Σ	C_∞v
294	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
295	ArH⁺	Argon hydride cation	¹Σ	C_∞v
296	KrH⁺	Protonated Krypton	¹Σ	C_∞v
297	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
298	Li₂	Lithium diatomic	¹Σ_g	D_∞v
299	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
300	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
301	NaLi	lithium sodium	¹Σ	C_∞v
302	NaLi^-	lithium sodium anion	²Σ	C_∞v
303	NaLi⁺	lithium sodium cation	²Σ	C_∞v
304	LiK	Lithium Potassium	¹Σ	C_∞v
305	Na₂	Sodium diatomic	¹Σ_g	D_∞h
306	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
307	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
308	NaK	Sodium Potassium	¹Σ	C_∞v
309	NaK⁺	Sodium Potassium diatomic cation		1
310	K₂	Potassium diatomic	¹Σ_g	D_∞h
311	Cu₂	Copper diatomic	¹Σ_g	D_∞h
312	LiBe	Lithium Beryllium	²Σ	C_∞v
313	LiMg	Lithium magnesium	²Σ	C_∞v
314	NaBe	Sodium Beryllium	²Σ	C_∞v
315	NaMg	Sodium Magnesium	²Σ	C_∞v
316	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
317	Be₂	Beryllium diatomic	³Π_g	D_∞h
318	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
319	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
320	BeMg	Beryllium Magnesium	¹Σ	C_∞v
321	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
322	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
323	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
324	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
325	LiB	Lithium boride	³Π	C_∞v
326	LiAl	Lithium Aluminum
327	NaAl	Sodium aluminum	¹Σ	C_∞v
328	BeB	Beryllium monoboride	²Π	C_∞v
329	B₂	Boron diatomic	³Σ_g	D_∞h
330	B₂	Boron diatomic	¹Σ_g	D_∞h
331	B₂	Boron diatomic	⁵Σ_u	D_∞h
332	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
333	B₂⁺	Boron diatomic cation	²Π	D_∞h
334	BAl	Boron Aluminum	³Σ	C_∞v
335	Al₂	Aluminum diatomic	³Σ_g	D_∞h
336	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
337	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
338	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
339	BGa	Boron Gallium	³Σ	C_∞v
340	AlGa	Aluminum Gallium	³Σ	C_∞v
341	AlGa	Aluminum Gallium	¹Σ	C_∞v
342	Ga₂	Gallium diatomic	³P_iu
343	HBBH	Diborane(2)	³Σ_G	D_∞h
344	LiBH₄	Lithium borohydride	¹A₁	C_3v
345	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
346	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
347	B₂H₆	Diborane	¹A_g	D_2h
348	B₂H₆⁺	Diborane cation
349	Al₂H₆	dialane	¹A_G	D_2h
350	Ga₂H₆	digallane	¹A_G	D_2h
351	LiC	Lithium Carbide	⁴Σ	C_∞v
352	BeC	Beryllium Carbide	³Σ^-	C_∞v
353	BeC	Beryllium Carbide
354	CaC	Calcium monocarbide
355	BC	boron monocarbide	⁴Σ^-	C_∞v
356	BC	boron monocarbide	²Π	C_∞v
357	BC^-	boron monocarbide anion	³Π_u	C_∞v
358	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
359	BC⁺	boron monocarbide cation	³Σ	C_∞v
360	BC⁺	boron monocarbide cation	¹Σ	C_∞v
361	AlC	Aluminum carbide	⁴Σ	C_∞v
362	BSi	Boron silicide	⁴Σ	C_∞v
363	BSi	Boron silicide	²Σ	C_∞v
364	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
365	C₂	Carbon diatomic	³Π_u	D_∞h
366	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
367	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
368	C₂⁺	carbon diatomic cation	²Π	D_∞h
369	SiC	silicon monocarbide	³Σ	C_∞v
370	SiC	silicon monocarbide	¹Σ	C_∞v
371	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
372	SiC⁺	silicon monocarbide cation	²Π	C_∞v
373	Si₂	Silicon diatomic	³Σ_g	D_∞h
374	Si₂	Silicon diatomic	¹Σ_g	D_∞h
375	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
376	Si₂⁺	silcon diatomic cation	²Π	D_∞h
377	GeC	Germanium monocarbide	¹Σ	C_∞v
378	GeC	Germanium monocarbide
379	SiGe	Silicon Germanium
380	Ge₂	Germanium diatomic	³Σ_g	D_∞h
381	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
382	C₂H	Ethynyl radical	²Σ	C_∞v
383	C₂H^-	Ethynyl anion	¹Σ	C_∞v
384	C₂H⁺	Ethynyl cation	³Π	C_∞v
385	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
386	ZnCH₂	Zinc methylene	³B₁	C_2v
387	ZnCH₂	Zinc methylene	¹A₁	C_2v
388	ZnCH₂	Zinc methylene	¹A^'	C_s
389	C₂H₂	Acetylene	¹Σ_g	D_∞h
390	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
391	C₂H₂⁺	acetylene cation
392	CCH₂	vinylidene	¹A₁	C_2v
393	CCH₂	vinylidene	³B₂	C_2v
394	H₂CC^-	vinylidene anion
395	HCCH^-	acetylene anion
396	HCCH^-	acetylene anion
397	Si₂H₂	disilyne
398	Si₂H₂	disilyne
399	Si₂H₂	disilyne
400	Si₂H₂	disilyne
401	CH₃Li	methyl lithium	¹A₁	C_3v
402	CuCH₃	monomethyl copper	¹A₁	C_3v
403	ZnCH₃	Zinc monomethyl	²A₁	C_3v
404	CH₂BH	methyleneborane	¹A₁	C_2v
405	C₂H₃	vinyl	²A^'	C_s
406	C₂H₃^-	vinyl anion	¹A^'	C_s
407	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
408	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
409	C₂H₄	Ethylene	¹A_g	D_2h
410	C₂H₄^-	Ethylene anion	²B_2g	D_2h
411	C₂H₄^-	Ethylene anion	²A_g	C_2h
412	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
413	C₂H₄⁺	Ethylene cation	²B₃	D₂
414	CH₃CH	methylmethylene	³A^"	C_s
415	CH₂SiH₂	silaethylene	¹A₁	C_2v
416	Si₂H₄	Disilene
417	Si₂H₄	Disilene
418	Si₂H₄	Disilene
419	CH₃BH₂	methylborane	¹A^'	C_s
420	C₂H₅	Ethyl radical	²A^'	C_s
421	C₂H₅^-	Ethyl anion	¹A^'	C_s
422	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
423	C₂H₆	Ethane	¹A_1g	D_3d
424	C₂H₆	Ethane	¹A₁^'	D_3h
425	C₂H₆⁺	ethane cation	²B_g	C_2h
426	C₂H₆⁺	ethane cation	²A_g	C_i
427	CH₃SiH₃	methyl silane	¹A₁	C₃
428	Si₂H₆	disilane	¹E_u	D_3d
429	GeH₃CH₃	methyl germane	¹A₁	C_3v
430	C₂H₇⁺	Ethane, protonated	¹A	C₂
431	LiN	Lithium Nitride	³Σ	C_∞v
432	LiN	Lithium Nitride	¹Σ	C_∞v
433	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
434	LiP	Lithium monophosphide
435	LiP	Lithium monophosphide
436	BeN	Beryllium mononitride	⁴Σ	C_∞v
437	BeN	Beryllium mononitride	²Π	C_∞v
438	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
439	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
440	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
441	MgN	Magnesium Nitride
442	MgN	Magnesium Nitride
443	BN^-	boron nitride anion	²Σ	C_∞v
444	AlN^-	aluminum mononitride anion	²Σ	C_∞v
445	AlN⁺	aluminum mononitride cation	²Π	C_∞v
446	BP	Boron monophosphide	³Π	C_∞v
447	BP	Boron monophosphide	¹Σ	C_∞v
448	AlP	Aluminum monophosphide	³Σ	C_∞v
449	AlP	Aluminum monophosphide	³Π	C_∞v
450	AlP	Aluminum monophosphide	¹Σ	C_∞v
451	GaN	Gallium mononitride	³Π	C_∞v
452	GaN	Gallium mononitride	¹Σ	C_∞v
453	GaP	Gallium monophosphide	³Σ	C_∞v
454	GaP	Gallium monophosphide	¹Σ	C_∞v
455	GaAs	Gallium arsenide	³Π
456	GaAs	Gallium arsenide	¹Σ
457	BN	boron nitride	³Π	C_∞v
458	BN	boron nitride	¹Σ	C_∞v
459	BN⁺	boron nitride cation	²Π	C_∞v
460	AlN	Aluminum nitride	³Π_i	C_∞v
461	AlN	Aluminum nitride	¹Σ	C_∞v
462	CN	Cyano radical	²Σ	C_∞v
463	CN^-	cyanide anion	¹Σ	C_∞v
464	CN⁺	Cyano cation	¹Σ	C_∞v
465	CP	Carbon monophosphide	²Σ	C_∞v
466	CP^-	carbon monophosphide anion	¹Σ	C_∞v
467	CP⁺	carbon monophosphide cation	³Σ	C_∞v
468	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
469	SiN	Silicon nitride	²Σ	C_∞v
470	SiN^-	silicon mononitride anion	¹Σ	C_∞v
471	SiN⁺	silicon mononitride cation	³Π	C_∞v
472	SiP	Silicon monophosphide	²Π	C_∞v
473	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
474	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
475	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
476	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
477	N₂	Nitrogen diatomic
478	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
479	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
480	PN	Phosphorus mononitride	¹Σ	C_∞v
481	PN^-	phosphorus nitride anion	²Π	C_∞v
482	PN⁺	phosphorus nitride cation	²Π	C_∞v
483	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
484	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
485	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
486	AsN	Arsenic mononitride	¹Σ	C_∞v
487	AsP	Arsenic monophosphide	¹Σ	C_∞v
488	As₂	Arsenic diatomic	¹Σ_g	D_∞h
489	HNB	hydrogen nitrogen boron	²Σ	C_∞v
490	HNC	hydrogen isocyanide	¹Σ	C_∞v
491	HCN	Hydrogen cyanide	¹Σ	C_∞v
492	HCN^-	Hydrogen cyanide anion	²A^'	C_s
493	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
494	HNC⁺	hydrogen isocyanide cation
495	HCP	Phosphaethyne	¹Σ	C_∞v
496	HCP⁺	Phosphaethyne cation
497	NNH	Dinitrogen monohydride	²A^'	C_s
498	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
499	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
500	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

Helium atom

He^-

Helium atom anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH

Helium hydride

²Σ

C_∞v

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Potassium atom

²S

K_h

K^-

Potassium atom anion

¹S

K_h

K⁺

Potassium atom cation

¹S

K_h

Copper atom

²S

K_h

Cu^-

Copper atom anion

¹S

K_h

Cu⁺

Copper atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

Zinc atom

¹S

K_h

Zn^-

Zinc atom anion

²P

K_h

Zn⁺

Zinc atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH

Zinc monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹Σ_g

D_∞h

ZnH₂

Zinc hydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH

aluminum monohydride

¹Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

AlH₂

aluminum dihydride

²A₁

C_2v

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

100

BH₃

boron trihydride

¹A₁^'

D_3h

101

BH₃^-

boron trihydride anion

²A₂^"

D_3h

102

BH₃⁺

boron trihydride cation

²E^'

D_3h

103

BH₃⁺

boron trihydride cation

²B₂

C_2v

104

BH₃⁺

boron trihydride cation

C_2v

105

AlH₃

aluminum trihydride

¹A₁^'

D_3h

106

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

107

AlH₃^-

aluminum trihydride anion

C_3v

108

AlH₃⁺

aluminum trihydride cation

²E

D_3h

109

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

110

ScH₃

Scandium trihydride

¹A₁^'

D_3h

111

ScH₃

Scandium trihydride

¹A₁

C_3v

112

GaH₃

Gallium trihydride

¹A₁^'

D_3h

113

BH₄

borohydride

²B₂

C_2v

114

BH₄^-

borohydride anion

¹A₁

T_d

115

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

116

Carbon atom

³P₀

K_h

117

Carbon atom

³P₁

K_h

118

C^-

Carbon atom anion

⁴S

K_h

119

C^-

Carbon atom anion

²D

K_h

120

C⁺

Carbon atom cation

²P

K_h

121

Silicon atom

³P

K_h

122

Silicon atom

¹S

K_h

123

Si^-

Silicon atom anion

⁴S

K_h

124

Si⁺

Silicon atom cation

²P

K_h

125

Titanium atom

³F

K_h

126

Germanium atom

³P

K_h

127

Ge^-

Germanium anion

⁴S

K_h

128

Ge⁺

Germanium cation

²P

K_h

129

Methylidyne

²Π_1/2

C_∞v

130

Methylidyne

⁴Σ^-

C_∞v

131

CH^-

methylidyne anion

³Σ

C_∞v

132

CH⁺

Methylidyne cation

¹Σ

C_∞v

133

SiH

Silylidyne

²Π

C_∞v

134

SiH^-

silicon monohydride anion

³Σ

C_∞v

135

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

136

GeH

germylidene

²Π

C_∞v

137

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

138

CH₂

Methylene

³B₁

C_2v

139

CH₂

Methylene

³Σ_G

D_∞h

140

CH₂

Methylene

¹A₁

C_2v

141

CH₂^-

methylene anion

²B₁

C_2v

142

CH₂⁺

methylene cation

²A₁

C_2v

143

CH₂⁺

methylene cation

²Π

D_∞h

144

SiH₂

silicon dihydride

¹A₁

C_2v

145

SiH₂

silicon dihydride

³B₁

C_2v

146

SiH₂^-

silicon dihydride anion

²B₁

C_2v

147

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

148

GeH₂

germylene

¹A₁

C_2v

149

GeH₂^-

germylene anion

²B₁

C_2v

150

CH₃

Methyl radical

²A₁

D_3h

151

CH₃^-

methyl anion

¹A₁

C_3v

152

CH₃⁺

methyl cation

¹A₁^'

D_3h

153

SiH₃

Silyl radical

²A₁

C_3v

154

SiH₃^-

Silyl anion

¹A₁

C_3v

155

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

156

GeH₃

Germyl radical

²A₁

C_3v

157

GeH₃⁺

germyl cation

¹A₁^'

D_3h

158

CD₄

methane-d4

¹A₁

T_d

159

CH₂D₂

methane-d2

¹A₁

C_2v

160

CH₃D

methane-d

¹A₁

C_3v

161

CH₄

Methane

¹A₁

T_d

162

CH₄^-

Methane anion

²A₁

T_d

163

CH₄⁺

Methane cation

²B₁

C_2v

164

CH₄⁺

Methane cation

²T₂

T_d

165

CH₄⁺

Methane cation

²B₂

D_2d

166

CHD₃

methane-d3

¹A₁

C_3v

167

SiH₂D₂

silane-d2

168

SiH₄

Silane

¹A₁

T_d

169

SiH₄⁺

Silane cation

²B₁

C_2v

170

GeH₄

Germane

¹A₁

T_d

171

SiH₅⁺

Silane, protonated

172

Nitrogen atom

⁴S

K_h

173

N^-

Nitrogen atom anion

³S

K_h

174

N⁺

Nitrogen atom cation

³P

K_h

175

Phosphorus atom

⁴S

K_h

176

P^-

Phosphorus atom anion

³P

K_h

177

P⁺

Phosphorus atom cation

³P

K_h

178

Vanadium atom

⁴F

K_h

179

V⁺

Vanadium atom cation

⁵D

K_h

180

Arsenic atomic

⁴S

K_h

181

As^-

Arsenic anion

³P

K_h

182

As⁺

Arsenic cation

³P

K_h

183

Imidogen

³Σ^-

C_∞v

184

Imidogen

¹Σ⁺

C_∞v

185

NH^-

Imidogen anion

²Π

C_∞v

186

NH⁺

imidogen cation

²Π

C_∞v

187

phosphorus monohydride

³Σ^-

C_∞v

188

phosphorus monohydride

¹Δ

C_∞v

189

PH^-

phosphorus monohydride anion

²Π

C_∞v

190

PH⁺

phosphorus monohydride cation

²Π

C_∞v

191

AsH

Arsenic monohydride

³Σ

C_∞v

192

AsH

Arsenic monohydride

¹Σ

C_∞v

193

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

194

ND₂

Amidogen-d2

²B₁

C_2v

195

NH₂

Amino radical

²B₁

C_2v

196

NH₂^-

amino anion

¹A₁

C_2v

197

NH₂⁺

Amino cation

³B₁

C_2v

198

NH₂⁺

Amino cation

¹A₁

C_2v

199

PH₂

Phosphino radical

²B₁

C_2v

200

PH₂^-

Phosphino anion

¹A₁

C_2v

201

PH₂⁺

Phosphino cation

¹A₁

C_2v

202

AsH₂

Arsenic dihydride

²A₁

C_2v

203

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

204

ND₃

Ammonia-d3

¹A₁

C_3v

205

NH₃

Ammonia

¹A₁

C_3v

206

NH₃^-

Ammonia anion

²A₁

C_3v

207

NH₃⁺

ammonia cation

²A₂^"

D_3h

208

PH₃

Phosphine

¹A₁

C_3v

209

PH₃⁺

Phosphine cation

²A₁

C_3v

210

AsH₃

Arsine

¹A₁

C_3v

211

AsH₃⁺

Arsine cation

²A₁

C_3v

212

AsH₄⁺

Arsonium

213

NH₄

Ammonium radical

214

NH₄⁺

ammonium cation

¹A₁

T_d

215

PH₄

Phosphoranyl radical

216

PH₄⁺

phosphonium cation

217

Oxygen atom

³S

K_h

218

O^-

Oxygen atom anion

²P

K_h

219

O⁺

Oxygen atom cation

⁴S

K_h

220

Sulfur atom

³P

K_h

221

Sulfur atom

222

S^-

Sulfur atom anion

²P

K_h

223

S⁺

Sulfur atom cation

⁴S

K_h

224

Selenium atom

³P

K_h

225

Se^-

Selenium atom anion

²P

K_h

226

Se⁺

Selenium atom cation

⁴S

K_h

227

Hydroxyl-d

²Π

C_∞v

228

Hydroxyl radical

²Π

C_∞v

229

OH^-

hydroxide anion

¹Σ

C_∞v

230

OH⁺

hydoxyl cation

³Σ

C_∞v

231

OH⁺

hydoxyl cation

¹Σ

C_∞v

232

Mercapto-d

²Π

C_∞v

233

Mercapto radical

²Π

C_∞v

234

HS^-

mercapto anion

¹Σ

C_∞v

235

HS⁺

sulfur monohydride cation

³Σ

C_∞v

236

CrH

Chromium hydride

⁶Σ

C_∞v

237

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

238

HSe

Selenium monohydride

²Π

C_∞v

239

HSe^-

selenium monohydride anion

¹Σ

C_∞v

240

HSe⁺

selenium monohydride cation

³Σ

C_∞v

241

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

242

D₂O

Deuterium oxide

¹A₁

C_2v

243

H₂O

Water

¹A₁

C_2v

244

H₂O^-

water anion

²A₁

C_2v

245

H₂O^-

water anion

²A^'

C_s

246

H₂O⁺

water cation

²B₁

C_2v

247

HDO

Water-d1

¹A₁

C_2v

248

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

249

H₂S

Hydrogen sulfide

¹A₁

C_2v

250

H₂S^-

Hydrogen sulfide anion

²B₂

C_2v

251

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

252

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

253

H₂Se

Hydrogen selenide

¹A₁

C_2v

254

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

255

H₃O⁺

hydronium cation

¹A₁

C_3v

256

H₃S⁺

Sulfonium cation

¹A₁

C_3v

257

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

258

Fluorine atom

²P

K_h

259

F^-

Fluorine atom anion

¹S

K_h

260

F⁺

Fluorine atom cation

³S

K_h

261

F⁺

Fluorine atom cation

¹D

K_h

262

Chlorine atom

²P

K_h

263

Cl^-

Chlorine atom anion

¹S

K_h

264

Cl⁺

Chlorine atom cation

³P

K_h

265

Cl⁺

Chlorine atom cation

¹D

K_h

266

Bromine atom

²P

K_h

267

Br^-

Bromine atom anion

¹S

K_h

268

Br⁺

Bromine atom cation

³P

K_h

269

Hydrofluoric acid-d

¹Σ

C_∞v

270

Hydrogen fluoride

¹Σ

C_∞v

271

HF^-

hydrogen fluoride anion

²Σ

C_∞v

272

HF⁺

hydrogen fluoride cation

²Π

C_∞v

273

DCl

Hydrochloric acid-d

¹Σ

C_∞v

274

HCl

Hydrogen chloride

¹Σ

C_∞v

275

HCl^-

hydrogen chloride anion

²Σ

C_∞v

276

HCl⁺

hydrogen chloride cation

²Π

C_∞v

277

HBr

hydrogen bromide

¹Σ

C_∞v

278

HBr^-

hydrogen bromide anion

²Σ

C_∞v

279

HBr⁺

hydrogen bromide cation

²Π

C_∞v

280

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

281

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

282

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

283

Neon atom

¹S

K_h

284

Neon atom

285

Ne^-

Neon atom anion

²S

K_h

286

Ne⁺

Neon atom cation

²P

K_h

287

Argon atom

¹S

K_h

288

Ar^-

Argon atom anion

²S

K_h

289

Ar⁺

Argon atom cation

²P

K_h

290

Krypton atom

¹S

K_h

291

Kr⁺

Krypton cation

²P

K_h

292

HeLi⁺

Helium Lithium cation

293

NeH

neon hydrogen

²Σ

C_∞v

294

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

295

ArH⁺

Argon hydride cation

¹Σ

C_∞v

296

KrH⁺

Protonated Krypton

¹Σ

C_∞v

297

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

298

Li₂

Lithium diatomic

¹Σ_g

D_∞v

299

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

300

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

301

NaLi

lithium sodium

¹Σ

C_∞v

302

NaLi^-

lithium sodium anion

²Σ

C_∞v

303

NaLi⁺

lithium sodium cation

²Σ

C_∞v

304

LiK

Lithium Potassium

¹Σ

C_∞v

305

Na₂

Sodium diatomic

¹Σ_g

D_∞h

306

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

307

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

308

NaK

Sodium Potassium

¹Σ

C_∞v

309

NaK⁺

Sodium Potassium diatomic cation

310

K₂

Potassium diatomic

¹Σ_g

D_∞h

311

Cu₂

Copper diatomic

¹Σ_g

D_∞h

312

LiBe

Lithium Beryllium

²Σ

C_∞v

313

LiMg

Lithium magnesium

²Σ

C_∞v

314

NaBe

Sodium Beryllium

²Σ

C_∞v

315

NaMg

Sodium Magnesium

²Σ

C_∞v

316

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

317

Be₂

Beryllium diatomic

³Π_g

D_∞h

318

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

319

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

320

BeMg

Beryllium Magnesium

¹Σ

C_∞v

321

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

322

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

323

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

324

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

325

LiB

Lithium boride

³Π

C_∞v

326

LiAl

Lithium Aluminum

327

NaAl

Sodium aluminum

¹Σ

C_∞v

328

BeB

Beryllium monoboride

²Π

C_∞v

329

B₂

Boron diatomic

³Σ_g

D_∞h

330

B₂

Boron diatomic

¹Σ_g

D_∞h

331

B₂

Boron diatomic

⁵Σ_u

D_∞h

332

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

333

B₂⁺

Boron diatomic cation

²Π

D_∞h

334

BAl

Boron Aluminum

³Σ

C_∞v

335

Al₂

Aluminum diatomic

³Σ_g

D_∞h

336

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

337

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

338

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

339

BGa

Boron Gallium

³Σ

C_∞v

340

AlGa

Aluminum Gallium

³Σ

C_∞v

341

AlGa

Aluminum Gallium

¹Σ

C_∞v

342

Ga₂

Gallium diatomic

³P_iu

343

HBBH

Diborane(2)

³Σ_G

D_∞h

344

LiBH₄

Lithium borohydride

¹A₁

C_3v

345

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

346

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

347

B₂H₆

Diborane

¹A_g

D_2h

348

B₂H₆⁺

Diborane cation

349

Al₂H₆

dialane

¹A_G

D_2h

350

Ga₂H₆

digallane

¹A_G

D_2h

351

LiC

Lithium Carbide

⁴Σ

C_∞v

352

BeC

Beryllium Carbide

³Σ^-

C_∞v

353

BeC

Beryllium Carbide

354

CaC

Calcium monocarbide

355

boron monocarbide

⁴Σ^-

C_∞v

356

boron monocarbide

²Π

C_∞v

357

BC^-

boron monocarbide anion

³Π_u

C_∞v

358

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

359

BC⁺

boron monocarbide cation

³Σ

C_∞v

360

BC⁺

boron monocarbide cation

¹Σ

C_∞v

361

AlC

Aluminum carbide

⁴Σ

C_∞v

362

BSi

Boron silicide

⁴Σ

C_∞v

363

BSi

Boron silicide

²Σ

C_∞v

364

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

365

C₂

Carbon diatomic

³Π_u

D_∞h

366

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

367

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

368

C₂⁺

carbon diatomic cation

²Π

D_∞h

369

SiC

silicon monocarbide

³Σ

C_∞v

370

SiC

silicon monocarbide

¹Σ

C_∞v

371

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

372

SiC⁺

silicon monocarbide cation

²Π

C_∞v

373

Si₂

Silicon diatomic

³Σ_g

D_∞h

374

Si₂

Silicon diatomic

¹Σ_g

D_∞h

375

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

376

Si₂⁺

silcon diatomic cation

²Π

D_∞h

377

GeC

Germanium monocarbide

¹Σ

C_∞v

378

GeC

Germanium monocarbide

379

SiGe

Silicon Germanium

380

Ge₂

Germanium diatomic

³Σ_g

D_∞h

381

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

382

C₂H

Ethynyl radical

²Σ

C_∞v

383

C₂H^-

Ethynyl anion

¹Σ

C_∞v

384

C₂H⁺

Ethynyl cation

³Π

C_∞v

385

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

386

ZnCH₂

Zinc methylene

³B₁

C_2v

387

ZnCH₂

Zinc methylene

¹A₁

C_2v

388

ZnCH₂

Zinc methylene

¹A^'

C_s

389

C₂H₂

Acetylene

¹Σ_g

D_∞h

390

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

391

C₂H₂⁺

acetylene cation

392

CCH₂

vinylidene

¹A₁

C_2v

393

CCH₂

vinylidene

³B₂

C_2v

394

H₂CC^-

vinylidene anion

395

HCCH^-

acetylene anion

396

HCCH^-

acetylene anion

397

Si₂H₂

disilyne

398

Si₂H₂

disilyne

399

Si₂H₂

disilyne

400

Si₂H₂

disilyne

401

CH₃Li

methyl lithium

¹A₁

C_3v

402

CuCH₃

monomethyl copper

¹A₁

C_3v

403

ZnCH₃

Zinc monomethyl

²A₁

C_3v

404

CH₂BH

methyleneborane

¹A₁

C_2v

405

C₂H₃

vinyl

²A^'

C_s

406

C₂H₃^-

vinyl anion

¹A^'

C_s

407

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

408

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

409

C₂H₄

Ethylene

¹A_g

D_2h

410

C₂H₄^-

Ethylene anion

²B_2g

D_2h

411

C₂H₄^-

Ethylene anion

²A_g

C_2h

412

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

413

C₂H₄⁺

Ethylene cation

²B₃

D₂

414

CH₃CH

methylmethylene

³A^"

C_s

415

CH₂SiH₂

silaethylene

¹A₁

C_2v

416

Si₂H₄

Disilene

417

Si₂H₄

Disilene

418

Si₂H₄

Disilene

419

CH₃BH₂

methylborane

¹A^'

C_s

420

C₂H₅

Ethyl radical

²A^'

C_s

421

C₂H₅^-

Ethyl anion

¹A^'

C_s

422

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

423

C₂H₆

Ethane

¹A_1g

D_3d

424

C₂H₆

Ethane

¹A₁^'

D_3h

425

C₂H₆⁺

ethane cation

²B_g

C_2h

426

C₂H₆⁺

ethane cation

²A_g

C_i

427

CH₃SiH₃

methyl silane

¹A₁

C₃

428

Si₂H₆

disilane

¹E_u

D_3d

429

GeH₃CH₃

methyl germane

¹A₁

C_3v

430

C₂H₇⁺

Ethane, protonated

¹A

C₂

431

LiN

Lithium Nitride

³Σ

C_∞v

432

LiN

Lithium Nitride

¹Σ

C_∞v

433

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

434

LiP

Lithium monophosphide

435

LiP

Lithium monophosphide

436

BeN

Beryllium mononitride

⁴Σ

C_∞v

437

BeN

Beryllium mononitride

²Π

C_∞v

438

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

439

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

440

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

441

MgN

Magnesium Nitride

442

MgN

Magnesium Nitride

443

BN^-

boron nitride anion

²Σ

C_∞v

444

AlN^-

aluminum mononitride anion

²Σ

C_∞v

445

AlN⁺

aluminum mononitride cation

²Π

C_∞v

446

Boron monophosphide

³Π

C_∞v

447

Boron monophosphide

¹Σ

C_∞v

448

AlP

Aluminum monophosphide

³Σ

C_∞v

449

AlP

Aluminum monophosphide

³Π

C_∞v

450

AlP

Aluminum monophosphide

¹Σ

C_∞v

451

GaN

Gallium mononitride

³Π

C_∞v

452

GaN

Gallium mononitride

¹Σ

C_∞v

453

GaP

Gallium monophosphide

³Σ

C_∞v

454

GaP

Gallium monophosphide

¹Σ

C_∞v

455

GaAs

Gallium arsenide

³Π

456

GaAs

Gallium arsenide

¹Σ

457

boron nitride

³Π

C_∞v

458

boron nitride

¹Σ

C_∞v

459

BN⁺

boron nitride cation

²Π

C_∞v

460

AlN

Aluminum nitride

³Π_i

C_∞v

461

AlN

Aluminum nitride

¹Σ

C_∞v

462

Cyano radical

²Σ

C_∞v

463

CN^-

cyanide anion

¹Σ

C_∞v

464

CN⁺

Cyano cation

¹Σ

C_∞v

465

Carbon monophosphide

²Σ

C_∞v

466

CP^-

carbon monophosphide anion

¹Σ

C_∞v

467

CP⁺

carbon monophosphide cation

³Σ

C_∞v

468

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

469

SiN

Silicon nitride

²Σ

C_∞v

470

SiN^-

silicon mononitride anion

¹Σ

C_∞v

471

SiN⁺

silicon mononitride cation

³Π

C_∞v

472

SiP

Silicon monophosphide

²Π

C_∞v

473

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

474

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

475

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

476

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

477

N₂

Nitrogen diatomic

478

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

479

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

480

Phosphorus mononitride

¹Σ

C_∞v

481

PN^-

phosphorus nitride anion

²Π

C_∞v

482

PN⁺

phosphorus nitride cation

²Π

C_∞v

483

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

484

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

485

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

486

AsN

Arsenic mononitride

¹Σ

C_∞v

487

AsP

Arsenic monophosphide

¹Σ

C_∞v

488

As₂

Arsenic diatomic

¹Σ_g

D_∞h

489

HNB

hydrogen nitrogen boron

²Σ

C_∞v

490

HNC

hydrogen isocyanide

¹Σ

C_∞v

491

HCN

Hydrogen cyanide

¹Σ

C_∞v

492

HCN^-

Hydrogen cyanide anion

²A^'

C_s

493

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

494

HNC⁺

hydrogen isocyanide cation

495

HCP

Phosphaethyne

¹Σ

C_∞v

496

HCP⁺

Phosphaethyne cation

497

NNH

Dinitrogen monohydride

²A^'

C_s

498

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

499

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

500

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

501

LiNH₂

lithium amide

502

HBNH

Boranimine

¹Σ

C_∞v

503

CNH₂

Aminomethylidyne radical

²B₂

C_2v

504

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

505

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

506

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

507

HCNH

methyleneazane

²A^'

CS cis

508

HCNH

methyleneazane

²A^'

CS trans

509

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

510

H₂NN

Isodiazene

511

N₂H₂

(E)-diazene

¹A_g

C_2h

512

N₂H₂

(Z)-Diazene

¹A₁

C_2v

513

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

514

CH₂NH

Methanimine

¹A^'

C_s

515

CH₂NH⁺

Methanimine cation

516

CHNH₂

aminomethylene

517

CHNH₂⁺

Aminocarbene cation

518

CH₂PH

Phosphaethene

¹A^'

C_s

519

BH₂NH₂

Boranamine

520

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

521

N₂H₄

Hydrazine

¹A

C₂

522

N₂H₄⁺

hydrazine cation

²A_G

C_2h

523

P₂H₄

Diphosphine

¹A

C₂

524

CH₃NH₂

methyl amine

¹A^'

C_s

525

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

526

CH₃PH₂

Methyl phosphine

¹A^'

C_s

527

SiH₃NH₂

Silane, amino

528

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

529

BH₃PH₃

borane phosphine

530

BH₃NH₃

borane ammonia

¹A₁

C_3v

531

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

532

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

533

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

534

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

535

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

536

N₂H₇⁺

ammonia ammonium dimer

537

LiO

lithium oxide

²Σ

C_∞v

538

LiO^-

lithium oxide anion

¹Σ

C_∞v

539

LiO^-

lithium oxide anion

³Σ

C_∞v

540

LiO⁺

lithium oxide cation

³Σ

C_∞v

541

LiO⁺

lithium oxide cation

¹Σ

C_∞v

542

LiS

Lithium monosulfide

²Π

C_∞v

543

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

544

NaO

sodium monoxide

²Σ

C_∞v

545

NaO^-

sodium oxide anion

¹Σ

C_∞v

546

NaO⁺

sodium oxide cation

³Σ

C_∞v

547

Potassium monoxide

²Σ

C_∞v

548

KO⁺

Potassium monoxide cation

³Σ

C_∞v

549

NaS

Sodium sulfide

²Π

C_∞v

550

CuO

Copper Monoxide

²Π

C_∞v

551

LiSe

Lithium monoselenide

552

BeO

beryllium oxide

¹Σ

C_∞v

553

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

554

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

555

BeS

beryllium sulfide

¹Σ

C_∞v

556

MgO

magnesium oxide

¹Σ⁺

C_∞v

557

MgO^-

magnesium oxide anion

²Σ

C_∞v

558

MgO⁺

magnesium oxide cation

²Π

C_∞v

559

CaO

Calcium monoxide

¹Σ

C_∞v

560

MgS

magnesium sulfide

¹Σ

C_∞v

561

MgS^-

magnesium sulfide anion

²Σ

C_∞v

562

MgS⁺

magnesium sulfide cation

²Π

C_∞v

563

CaS

Calcium sulfide

¹Σ

C_∞v

564

ZnO

zinc monoxide

¹Σ

C_∞v

565

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

566

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

567

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

568

boron monoxide

²Σ

C_∞v

569

BO^-

boron monoxide anion

¹Σ

C_∞v

570

AlO

Aluminum monoxide

²Σ

C_∞v

571

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

572

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

573

boron sulfide

²Σ

C_∞v

574

BS^-

boron monosulfide anion

¹Σ

C_∞v

575

BS⁺

boron monosulfide cation

¹Σ

C_∞v

576

AlS

Aluminum sulfide

²Σ

C_∞v

577

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

578

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

579

ScO

Scandium monoxide

²Σ

C_∞v

580

GaO

Gallium monoxide

²Σ

C_∞v

581

GaS

Gallium monosulfide

582

BO⁺

boron monoxide cation

¹Σ

C_∞v

583

Carbon monoxide

¹Σ

C_∞v

584

Carbon monoxide

³Π

C_∞v

585

CO^-

carbon monoxide anion

²Π

C_∞v

586

CO⁺

carbon monoxide cation

²Σ

C_∞v

587

carbon monosulfide

¹Σ

C_∞v

588

CS^-

carbon monosulfide anion

²Π

C_∞v

589

CS⁺

carbon monosulfide cation

²Σ

C_∞v

590

SiO

Silicon monoxide

¹Σ

C_∞v

591

SiO^-

silicon monoxide anion

²Π

C_∞v

592

SiO⁺

silicon monoxide cation

²Σ

C_∞v

593

SiS

silicon monosulfide

¹Σ

C_∞v

594

SiS^-

silicon monosulfide anion

²Π

C_∞v

595

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

596

TiO

Titanium monoxide

³Δ

C_∞v

597

CSe

Carbon monoselenide

¹Σ

C_∞v

598

CSe^-

Carbon monoselenide anion

²Π

C_∞v

599

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

600

GeO

Germanium monoxide

¹Σ

C_∞v

601

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

602

GeS

Germanium monosulfide

¹Σ

C_∞v

603

SiSe

Silicon Monoselenide

604

SiSe⁺

Silicon Monoselenide cation

605

GeSe

Germanium monoselenide

606

Nitric oxide

²Π

C_∞v

607

NO^-

nitric oxide anion

³Σ

C_∞v

608

NO^-

nitric oxide anion

¹Δ

C_∞v

609

NO⁺

nitric oxide cation

¹Σ

C_∞v

610

Mononitrogen monosulfide

²Π

C_∞v

611

NS^-

nitrogen sulfide anion

³Σ

C_∞v

612

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

613

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

614

Phosphorus monoxide

²Π

C_∞v

615

PO^-

phosphorus monoxide anion

³Σ

C_∞v

616

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

617

phosphorus sulfide

²Σ

C_∞v

618

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

619

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

620

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

621

Vanadium monoxide

⁴Σ^-

622

AsO

Arsenic monoxide

²Π

C_∞v

623

NSe

Nitrogen monoselenide

²Π

C_∞v

624

AsS

Arsenic monosulfide

²Π

C_∞v

625

PSe

Phosphorus monoselenide

²Π

C_∞v

626

AsSe

Arsenic monoselenide

²Π

C_∞v

627

O₂

Oxygen diatomic

³Σ_g

D_∞h

628

O₂

Oxygen diatomic

¹Δ_g

D_∞h

629

O₂^-

oxygen diatomic anion

²Π

D_∞h

630

O₂^--

dioxygen dianion

631

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

632

Sulfur monoxide

³Σ

C_∞v

633

Sulfur monoxide

¹Σ

C_∞v

634

SO^-

sulfur monoxide anion

²Π

C_∞v

635

SO⁺

sulfur monoxide cation

²Π

C_∞v

636

S₂

Sulfur diatomic

³Σ_g

D_∞h

637

S₂

Sulfur diatomic

¹Σ

D_∞h

638

S₂^-

sulfur diatomic anion

²Π

D_∞h

639

S₂⁺

sulfur diatomic cation

²Π

D_∞h

640

SeO

Selenium monoxide

³Σ

C_∞v

641

SeO

Selenium monoxide

¹?

C_∞v

642

SeO^-

selenium monoxide anion

²Π

C_∞v

643

SeO⁺

selenium monoxide cation

²Π

C_∞v

644

SeS

Selenium monosulfide

³Σ

C_∞v

645

SeS^-

selenium monosulfide anion

²Π

C_∞v

646

SeS⁺

selenium monosulfide cation

²Π

C_∞v

647

Se₂

Selenium diatomic

³Σ_g

D_∞h

648

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

649

Se₂^-

selenium diatomic anion

²Π

D_∞h

650

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

651

LiOH

lithium hydroxide

¹Σ

C_∞v

652

NaOH

sodium hydroxide

¹Σ

C_∞v

653

KOH

Potassium hydroxide

¹Σ

C_∞v

654

BeOH

beryllium monohydroxide

²A^'

C_s

655

BeOH

beryllium monohydroxide

²Σ

C_∞v

656

MgOH

magnesium hydroxide

²A^'

C_s

657

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

658

HBO

Boron hydride oxide

¹Σ

C_∞v

659

HBS

hydrogen boron sulfide

¹Σ

C_∞v

660

COH

Hydroxymethylidyne

661

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

662

HCO

Formyl radical

²A^'

C_s

663

HCO^-

formyl anion

¹A^'

C_s

664

HCO⁺

Formyl cation

¹Σ

C_∞v

665

HCS

Thioformyl radical

²A^'

C_s

666

HCS^-

Thioformyl anion

¹A^'

C_s

667

HCS⁺

Thioformyl cation

¹Σ

C_∞v

668

HNO

Nitrosyl hydride

¹A^'

C_s

669

HNO^-

Nitrosyl hydride anion

²A^"

C_s

670

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

671

NOH

Hydroxyimidogen

³A^"

C_s

672

NOH⁺

O-protonated nitric oxide

²A^'

C_s

673

HNS

Sulfur imide

¹A^'

C_s

674

HNS^-

Sulfur imide anion

²A

C_s

675

HO₂

Hydroperoxy radical

²A^"

C_s

676

HO₂^-

Hydroperoxy anion

¹A^'

C_s

677

HO₂⁺

Hydroperoxy cation

³A^"

C_s

678

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

679

HSO⁺

Sulfur Monoxide, S-protonated

680

SOH

Sulfur Hydroxide

681

SOH⁺

Sulfur Monoxide, protonated

682

HS₂

Thiosulfeno radical

²A^"

C_s

683

H₂CO

Formaldehyde

¹A₁

C_2v

684

H₂CO^-

formaldehyde anion

²A^'

C_s

685

H₂CO^-

formaldehyde anion

686

H₂CO⁺

formaldehyde cation

²B₂

C_2v

687

HOCH

hydroxycarbene

¹A^'

CS trans

688

HOCH

hydroxycarbene

¹A^'

CS cis

689

H₂CS

Thioformaldehyde

¹A₁

C_2v

690

H₂CS^-

thioformaldehyde anion

691

H₂CS^-

thioformaldehyde anion

692

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

693

H₂CSe

Selenoformaldehyde

694

H₂NO

nitroxide

²B₁

C_2v

695

H₂NO

nitroxide

²A^'

C_s

696

H₂O₂

Hydrogen peroxide

¹A

C₂

697

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

698

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

699

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

700

H₂OO

water oxide

701

HOSH

hydrogen thioperoxide

702

H₂S₂

Disulfane

¹A

C₂

703

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

704

H₂Se₂

hydrogen diselenide

705

CH₂OH

Hydroxymethyl radical

²A

C₁

706

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

707

CH₃O

Methoxy radical

²A^'

C₁

708

CH₃O^-

methoxy anion

¹A₁

C_3v

709

CH₃O⁺

Methoxy cation

³A₁

C_3v

710

CH₃S

thiomethoxy

²A^'

C_3v

711

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

712

NH₂OH

hydroxylamine

¹A^'

C_s

713

NH₂OH⁺

Hydroxylamine cation

714

NH₃O

Ammonia Oxide

¹A₁

C_3v

715

H₂POH

Phosphinous acid

¹A₁^'

CS trans

716

H₂POH

Phosphinous acid

¹A₁^'

CS cis

717

H₃PO

Phosphine oxide

¹A₁

C_3v

718

NH₂SH

Thiohydroxylamine

719

NH₂SH

Thiohydroxylamine

720

NH₃S

sulfidoazane

721

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

722

CH₃OH

Methyl alcohol

¹A^'

C_s

723

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

724

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

725

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

726

CH₃OH⁺

Methyl alcohol cation

²A

C₁

727

CH₃SH

Methanethiol

¹A^'

C_s

728

CH₃SH⁺

Methanethiol cation

²A^"

C_s

729

SiH₃OH

silanol

730

CH₃SeH

Methane selenol

¹A^'

C_s

731

NH₂OH₂⁺

protonated hydroxylamine

732

NH₃OH⁺

N-protonated hydroxylamine

733

H₂OH₂O

water dimer

¹A^'

C_s

734

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

735

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

736

H₂ONH₃

Water Ammonia Dimer

¹A^'

C₁

737

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

738

LiF

lithium fluoride

¹Σ

C_∞v

739

LiCl

lithium chloride

¹Σ

C_∞v

740

LiCl^-

lithium chloride anion

²Σ

C_∞v

741

LiCl⁺

lithium chloride cation

²Π

C_∞v

742

NaF

sodium fluoride

¹Σ

C_∞v

743

NaF^-

sodium fluoride anion

²Σ

C_∞v

744

NaF⁺

sodium fluoride cation

²Σ

C_∞v

745

Potassium Fluoride

¹Σ

C_∞v

746

NaCl

Sodium Chloride

¹Σ

C_∞v

747

NaCl^-

sodium chloride anion

²Σ

C_∞v

748

NaCl⁺

sodium chloride cation

²Π

C_∞v

749

KCl

Potassium Chloride

¹Σ

C_∞v

750

CuF

Copper monofluoride

¹Σ

C_∞v

751

LiBr

Lithium Bromide

¹Σ

C_∞v

752

LiBr^-

lithium bromide anion

²Σ

C_∞v

753

LiBr⁺

lithium bromide cation

²Π

C_∞v

754

CuCl

Copper monochloride

¹Σ

C_∞v

755

NaBr

Sodium Bromide

¹Σ

C_∞v

756

NaBr^-

sodium bromide anion

²Σ

C_∞v

757

NaBr⁺

sodium bromide cation

²Π

C_∞v

758

KBr

Potassium Bromide

¹Σ

C_∞v

759

LiF^-

lithium fluoride anion

²Σ

C_∞v

760

LiF⁺

lithium fluoride cation

²Π

C_∞v

761

BeF

Beryllium monofluoride

²Σ

C_∞v

762

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

763

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

764

BeCl

beryllium monochloride

²Σ

C_∞v

765

MgF

Magnesium monofluoride

²Σ

C_∞v

766

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

767

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

768

CaF

Calcium monofluoride

²Σ

C_∞v

769

MgCl

magnesium monochloride

²Σ

C_∞v

770

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

771

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

772

CaCl

calcium monochloride

²Σ

C_∞v

773

TiCl

Titanium Monochloride

⁴Σ

C_∞v

774

ZnF

Zinc monofluoride

²Σ

C_∞v

775

ZnF^-

Zinc monofluoride anion

¹Σ

C_∞v

776

ZnCl

Zinc monochloride

²Σ

C_∞v

777

CaBr

Calcium monobromide

778

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

779

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

780

Boron monofluoride

¹Σ

C_∞v

781

BF^-

Boron monofluoride anion

²Π

C_∞v

782

BF⁺

Boron monofluoride cation

²Σ

C_∞v

783

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

784

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

785

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

786

BCl

boron monochloride

¹Σ

C_∞v

787

BCl^-

boron monochloride anion

²Π

C_∞v

788

BCl⁺

boron monochloride cation

²Σ

C_∞v

789

AlCl

Aluminum monochloride

¹Σ

C_∞v

790

AlCl^-

aluminum monochloride anion

²Π

C_∞v

791

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

792

ScF

Scandium monofluoride

¹Σ

C_∞v

793

BBr

Boron monobromide

¹Σ

C_∞v

794

GaF

Gallium monofluoride

¹Σ

C_∞v

795

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

796

AlBr

Aluminum monobromide

797

GaCl

Gallium monochloride

¹Σ_G

C_∞v

798

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

799

GaBr

Gallium monobromide

800

Fluoromethylidyne

²Π

C_∞v

801

CF^-

carbon monofluoride anion

³Σ

C_∞v

802

CF^-

carbon monofluoride anion

¹Σ

C_∞v

803

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

804

CCl

carbon monochloride

²Π

C_∞v

805

CCl^-

carbon monochloride anion

³Σ

C_∞v

806

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

807

SiF

silicon monofluoride

²Π

C_∞v

808

SiF^-

silicon monofluoride anion

³Σ

C_∞v

809

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

810

SiCl

Clorosilylidyne

²Π

C_∞v

811

SiCl^-

silicon monochloride anion

³Σ

C_∞v

812

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

813

CBr

Carbon monobromide

²Π

C_∞v

814

GeF

Germanium monofluoride

²Π

C_∞v

815

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

816

GeCl

Germanium monochloride

²Π

C_∞v

817

GeCl⁺

Germanium monochloride cation

818

SiBr

Silicon monobromide

²Π

C_∞v

819

SiBr⁺

Silicon monobromide cation

820

nitrogen fluoride

³Σ

C_∞v

821

nitrogen fluoride

¹Σ

C_∞v

822

NF^-

nitrogen monofluorine anion

²Π

C_∞v

823

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

824

NCl

nitrogen monochloride

³Σ

C_∞v

825

NCl

nitrogen monochloride

¹Σ

C_∞v

826

NCl^-

nitrogen monochloride anion

²Π

C_∞v

827

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

828

phosphorus monofluoride

³Σ

C_∞v

829

phosphorus monofluoride

¹Δ

C_∞v

830

PF^-

phosphorus monofluoride anion

²Π

C_∞v

831

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

832

PCl

phosphorus chloride

³Σ

C_∞v

833

PCl

phosphorus chloride

¹Σ

C_∞v

834

PCl^-

phosphorus monochloride anion

²Π

C_∞v

835

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

836

AsF

Arsenic monofluoride

³Σ

C_∞v

837

AsF

Arsenic monofluoride

¹Δ

C_∞v

838

NBr

nitrogen monobromide

³Σ^-

C_∞v

839

AsCl

Arsenic monochloride

³Σ

C_∞v

840

PBr

Phosphorus monobromide

841

Oxygen monofluoride

²Π

C_∞v

842

FO^-

flourine oxide anion

¹Σ

C_∞v

843

FO⁺

fluorine monoxide cation

³Σ

C_∞v

844

ClO

Monochlorine monoxide

²Π

C_∞v

845

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

846

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

847

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

848

Monosulfur monofluoride

²Π

C_∞v

849

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

850

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

851

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

852

SCl

sulfur monochloride

²Π

C_∞v

853

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

854

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

855

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

856

BrO

Bromine monoxide

²Π

C_∞v

857

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

858

BrO⁺

Bromine monoxide cation

859

SeF

Selenium monofluoride

²Π

C_∞v

860

SBr

Sulfur monobromide radical

861

SBr⁺

Sulfur monobromide cation

862

SeCl

Selenium monochloride

²Π

C_∞v

863

SeBr

Selenium monobromide

864

BrCl

Bromine monochloride

¹Σ

C_∞v

865

F₂

Fluorine diatomic

¹Σ_g

D_∞h

866

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

867

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

868

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

869

ClF^-

clorine monofluoride anion

²Σ

C_∞v

870

ClF⁺

clorine monofluoride cation

²Π

C_∞v

871

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

872

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

873

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

874

BrF

Bromine monofluoride

¹Σ

C_∞v

875

BrF^-

bromine fluoride anion

²Σ

C_∞v

876

BrF⁺

bromine fluoride cation

²Π

C_∞v

877

BrCl^-

bromine chloride anion

²Σ

C_∞v

878

BrCl⁺

bromine chloride cation

²Π

C_∞v

879

Br₂

Bromine diatomic

¹Σ_g

D_∞h

880

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

881

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

882

HCF

Fluoromethylene

¹A^'

C_s

883

HCF

Fluoromethylene

³A^"

C_s

884

HCCl

Chloromethylene

¹A^'

C_s

885

HCCl

Chloromethylene

³A^"

C_s

886

HSiF

fluorosilylene

887

HSiCl

Chlorosilylene

888

HSiBr

monobromosilylene

889

CHBr

bromomethylene

¹A^'

C_s

890

CHBr

bromomethylene

³A^"

C_s

891

HOF

Hypofluorous acid

¹A^'

C_s

892

DOCl

Hypochlorous acid-d

¹A^'

C_s

893

HOCl

hypochlorous acid

¹A^'

C_s

894

HOCl⁺

hypochlorous acid cation

895

HOBr

Hypobromous acid

¹A^'

C_s

896

HOBr⁺

Hypobromous acid cation

²A^"

C_s

897

F₂H⁺

Fluorine, protonated

¹A^'

C_s

898

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

899

ClFH⁺

Chlorine fluoride, F-protonated

900

FClH⁺

Chlorine fluoride, Cl-protonated

901

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

902

CH₂Br

bromomethyl radical

²A^'

C_s

903

CH₂Br

bromomethyl radical

904

CH₂F

fluoromethyl radical

²A

C_s

905

CH₂F⁺

fluoromethyl cation

906

CH₂Cl⁺

chloromethyl cation

907

CH₂Cl

chloromethyl radical

²A^'

C_s

908

CH₂Cl

chloromethyl radical

²B₁

C_2v

909

NH₂F

monofluoroamine

¹A^'

C_s

910

NH₂Cl

chloramine

¹A^'

C_s

911

H₂F₂

Hydrogen fluoride dimer

¹A_g

C_s

912

CH₃F⁺

methyl fluoride cation

913

CD₃F

methylfluoride-d3

¹A₁

C_3v

914

CH₃F

Methyl fluoride

¹A₁

C_3v

915

CD₃Cl

methyl chloride d3

¹A₁

C_3v

916

CH₃Cl

Methyl chloride

¹A₁

C_3v

917

CH₃Cl⁺

Methyl chloride cation

918

SiH₃F

monofluorosilane

¹A₁

C_3v

919

SiH₃Cl

chlorosilane

¹A₁

C₁

920

CH₃Br

methyl bromide

¹A₁

C_3v

921

GeH₃F

monofluorogermane

922

GeH₃Cl

monochlorogermane

923

SiH₃Br

bromosilane

¹A₁

C_3v

924

NH₃Cl⁺

protonated monochloroammonia

925

CH₃ClH⁺

methyl chloride, protonated

926

NH₄Cl

Ammonium chloride

927

LiNe⁺

Lithium Neon cation

928

Ne₂

Neon diatomic

¹Σ_g

D_∞h

929

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

930

Ar₂

Argon diatomic

¹S_g

D_∞h

931

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

932

Li₃

Lithium trimer

²B₂

C_2v

933

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

934

C₃

carbon trimer

¹Σ_g

D_∞h

935

C₃

carbon trimer

¹A₁

C_2v

936

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

937

SiC₂

Silicon dicarbide

938

C₃H₃

cyclopropenyl radical

²A^'

C_s

939

C₃H₃

Propargyl radical

²B₁

C_s

940

C₃H₃^-

Propargyl anion

¹A^'

C_s

941

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

942

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

943

C₃H₄

cyclopropene

¹A₁

C_2v

944

CH₂CCH₂

allene

¹A₁

D_2d

945

CH₃CCH

propyne

¹A^'

C_3v

946

C₃H₅

Allyl radical

²A₂

C_2v

947

C₃H₅⁺

Allyl cation

¹A₁

C_2v

948

CH₃CHCH

1-propenyl radical

²A^'

C_s

949

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

950

C₃H₆

Cyclopropane

¹A₁^'

D_3h

951

CH₂CHCH₃

Propene

¹A^'

C_s

952

C₃H₇

n-Propyl radical

²A^"

C₁

953

C₃H₇⁺

cyclopropane, protonated

954

CH₃CHCH₃

Isopropyl radical

²A

C₂

955

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

956

C₃H₈

Propane

¹A₁

C_2v

957

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

958

Si₃H₈

trisilane

959

LiCN

lithium cyanide

¹Σ

C*V LiCN

960

LiCN

lithium cyanide

¹A^'

C_s

961

LiCN

lithium cyanide

¹Σ

C*V LiNC

962

NaCN

Sodium Cyanide

¹Σ

C_∞v

963

NaCN

Sodium Cyanide

¹A

C_s

964

NaCN

Sodium Cyanide

¹Σ

C_∞v

965

KCN

Potassium cyanide

¹Σ

C_∞v

966

KCN

Potassium cyanide

¹Σ

C_∞v

967

KCN

Potassium cyanide

¹A^'

C_s

968

ZnCN

Zinc monocyanide

²Σ

C_∞v

969

ZnNC

Zinc isocyanide

²Σ

C_∞v

970

AlCN

Aluminum monocyanide

971

AlNC

Aluminum isocyanide

972

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

973

CNN

Diazocarbene

974

NCN

Cyanoimidogen

³Σ_g

D_∞h

975

NCN

Cyanoimidogen

¹Σ_g

D_∞h

976

N₃

azide radical

²Π_g

D_∞h

977

N₃^-

azide anion

¹Σ_G

D_∞h

978

N₃⁺

azide cation

³Σ_g

D_∞h

979

N₃⁺

azide cation

³Σ

C_∞v

980

HCCN

cyanomethylene

³A^"

C_s

981

HCCN

cyanomethylene

³Σ

C_∞v

982

HCCN

cyanomethylene

983

HN₃

hydrogen azide

¹A^'

C_s

984

HN₃⁺

Hydrazoic acid cation

985

HNCNH

diiminomethane

¹A

C₂

986

CH₂N₂

diazirine

¹A₁

C_2v

987

CH₂NN

diazomethane

¹A₁

C_2v

988

NH₂CN

cyanamide

¹A^'

C_s

989

NH₂CN

cyanamide

¹A₁

C_2v

990

HNNNH⁺

1,2-Triazadienium

991

NH₂NN⁺

hydrazoic acid, protonated

992

CH₃CN

Acetonitrile

¹A₁

C_3v

993

CH₃CN^-

acetonitrile anion

²E

C_3v

994

CH₃CN^-

acetonitrile anion

²A^'

C_s

995

CH₃CN⁺

Acetonitrile cation

²E

C_3v

996

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

997

CH₃NC

methyl isocyanide

¹A₁

C_3v

998

CHNCH₂

2H-Azirine

999

CHNHCH

1H-Azirine

1000

H₂CCNH

Ethenimine

1001

H₂CNCH

methyleneaminomethylene

1002

HCCNH₂

Ethynamine

1003

HCNCH₂⁺

2H-Azirine cation

1004

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

1005

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

1006

NH₂CNH⁺

cyanamide, cn protonated

1007

NH₃CN⁺

cyanamide, amine protonated

1008

CH₂CHNH

vinylazine

²A^"

CS cis

1009

CH₂CHNH

vinylazine

²A^"

CS trans

1010

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

1011

NHCHNH₂

aminomethanimine

¹A

C₁

1012

C₂H₅N

Aziridine

¹A^'

C₁

1013

CH₂CHNH₂

aminoethene

¹A

C₁

1014

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

1015

CH₃CHNH

ethanimine

¹A^'

CS NH up

1016

CH₃CHNH

ethanimine

¹A^'

CS NH down

1017

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

1018

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

1019

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

1020

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

1021

CH₃CH₂NH₂

Ethylamine

1022

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

1023

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

1024

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

1025

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

1026

Li₂O

dilithium oxide

¹Σ_g

D_∞h

1027

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

1028

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

1029

Li₂S

dilithium sulfide

¹A₁

C_2v

1030

Na₂O

disodium monoxide

¹Σ_g

Linear

1031

Na₂O

disodium monoxide

¹A₁

C_2v

1032

Na₂S

Sodium sulfide

1033

Na₂S

Sodium sulfide

1034

LiO₂

Lithium dioxide

1035

NaO₂

Sodium superoxide

1036

CCO

Dicarbon monoxide

³Σ

C_∞v

1037

CCO

Dicarbon monoxide

¹Π

C_∞v

1038

CNO^-

fulminate

¹Σ

C_∞v

1039

NCO

isocyanato radical

²Π

C_∞v

1040

NCO^-

cyanate

¹Σ

C_∞v

1041

SCN

thiocyanato radical

²Π

C_∞v

1042

SCN^-

thiocyanide anion

¹Σ

C_∞v

1043

BO₂

Boron dioxide

²A^'

D_∞h

1044

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1045

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1046

N₂O

Nitrous oxide

¹Σ

C_∞v

1047

N₂O^-

Nitrous oxide anion

²A^'

C_s

1048

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1049

NNS

Nitrogen sulfide

¹Σ

C_∞v

1050

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1051

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1052

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1053

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1054

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1055

OCS

Carbonyl sulfide

¹Σ

C_∞v

1056

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1057

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1058

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1059

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1060

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1061

TiO₂

Titanium dioxide

¹A₁

C_2v

1062

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1063

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1064

OCSe

Carbonyl selenide

¹Σ

C_∞v

1065

SCSe

Carbon sulfide selenide

1066

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1067

CSe₂

Carbon diselenide

¹A₁

D_∞h

1068

NO₂

Nitrogen dioxide

²A₁

C_2v

1069

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1070

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1071

NSO

sulfinyl amidogen

1072

PO₂

Phosphorus dioxide

²A₁

C_2v

1073

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1074

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1075

SNO

Nitrogen oxide sulfide

1076

AsO₂

Aresenic dioxide

²A₁

C_2v

1077

O₃

Ozone

¹A₁

C_s

1078

O₃^-

Ozone anion

²B₁

C_2v

1079

O₃⁺

Ozone cation

²A₁

C_2v

1080

SO₂

Sulfur dioxide

¹A₁

C_2v

1081

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1082

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1083

SSO

Disulfur monoxide

¹A^'

C_s

1084

S₃

Sulfur trimer

¹A₁

C_2v

1085

S₃

Sulfur trimer

1086

S₃^-

Sulfur trimer anion

²B₁

C_2v

1087

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1088

SeO₂

Selenium dioxide

¹A₁

C_2v

1089

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1090

HCCO

ketenyl radical

²Π

C_∞v

1091

HCCO

ketenyl radical

²A^"

C_s

1092

HCNO

fulminic acid

¹Σ

C_∞v

1093

HCNO

fulminic acid

¹A^'

C_s

1094

HNCO

Isocyanic acid

¹A^'

C_s

1095

HOCN

cyanic acid

¹A^'

C_s

1096

HNCS

Isothiocyanic acid

1097

HSCN

thiocyanic acid

¹A^'

C_s

1098

HCO₂^-

formate anion

¹A₁

C_2v

1099

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1100

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1101

HCOO

formate neutral radical

²A^'

C_s

1102

HOCO

Hydrocarboxyl radical

¹A^'

cis

1103

HOCO

Hydrocarboxyl radical

¹A^'

trans

1104

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1105

HNO₂

Nitrous acid

¹A^'

C_s

1106

HNO₂⁺

nitrous acid cation

²A^'

C_s

1107

O₃H⁺

protonated ozone

¹A^'

C_s

1108

O₃H⁺

protonated ozone

1109

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1110

C₂H₂O

Oxirene

¹A₁

C_2v

1111

CH₂CO

Ketene

¹A₁

C_2v

1112

CH₂CO⁺

Ketene cation

²B₁

C_2v

1113

HCCOH

ethynol

¹A^'

C_s

1114

CH₂CS

Thioketene

1115

Be(OH)₂

Beryllium hydroxide

1116

Be(OH)₂

Beryllium hydroxide

1117

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1118

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1119

NH₂NO

Nitrosamide

¹A

C₁

1120

CH₂O₂

Dioxirane

¹A₁

C_2v

1121

H₂COO

Dioxymethyl radical

²A^'

C_s

1122

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1123

HCOOH

Formic acid

¹A^'

C_s

1124

HCOOH

Formic acid

1125

H₂O₃

Hydrogen trioxide

¹A

C₂

1126

HSSSH

trisulfane

¹A

C₂

1127

HSSSH

trisulfane

¹A^'

C_s

1128

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1129

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1130

BH₃CO

Borane carbonyl

¹A₁

C_3v

1131

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1132

CH₂CHO

Vinyloxy radical

²A^"

C_s

1133

CH₂COH⁺

ketene, protonated

1134

CH₃CO

Acetyl radical

²A^'

C_s

1135

CH₃CO^-

Acetyl anion

¹A^'

C_s

1136

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1137

CH₂NOH

formaldoxime

¹A^'

C_s

1138

CH₃NO

nitrosomethane

¹A^'

C_s

1139

CHONH₂

formamide

¹A^'

Planar

1140

CHONH₂

formamide

¹A

Non-Planar

1141

CNOH₃

1,2-oxaziridine

¹A

C₁

1142

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1143

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1144

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1145

CHSNH₂

thioformamide

1146

NHCHSH

Methanimidothioic acid

1147

CH₂OOH

CH2OOH radical

²A

C₁

1148

CH₃OO

methylperoxy radical

²A^"

C_s

1149

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1150

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1151

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1152

C₂H₄O⁺

ethylene oxide cation

1153

CH₂CHOH

ethenol

¹A^'

C_s

1154

CH₃CHO

Acetaldehyde

¹A^'

C_s

1155

CH₃CHO⁺

acetaldehyde cation

1156

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1157

C₂H₄S

Thiirane

¹A₁

C_2v

1158

CH₂CHSH

Ethenethiol

1159

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1160

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1161

NH₂CHOH⁺

Formamide, O-protonated

1162

CH₂(OH)₂

methanediol

¹A

C₂

1163

CH₃OOH

Methyl peroxide

¹A

C₁

1164

CH₃SSH

Hydrogen methyl disulfide

1165

HSCH₂SH

Methanedithiol

1166

H₂OH₂CO

water formaldehyde dimer

¹A

C₁

1167

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1168

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1169

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1170

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1171

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1172

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1173

CH₃OCH₂

methoxymethyl radical

²A

C₁

1174

NH₂CH₂OH

aminomethanol

1175

CH₃CH₂OH

Ethanol

¹A^'

C_s

1176

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1177

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1178

CH₃CH₂SH

ethanethiol

¹A

C₁

1179

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1180

CH₃SCH₃⁺

dimethyl sulfide cation

1181

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1182

CH₃OHH₂O

methanol water dimer

¹A^'

C₁

1183

H₂OCH₃OH

water methanol dimer

¹A

C₁

1184

CuF₂

Copper difluoride

²Π_g

D_∞h

1185

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1186

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1187

FCN

Cyanogen fluoride

¹Σ

C_∞v

1188

ClCN

chlorocyanogen

¹Σ

C_∞v

1189

BrCN

Cyanogen bromide

¹Σ

C_∞v

1190

FBO

Boron monofluoride monoxide

1191

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1192

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1193

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1194

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1195

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1196

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1197

BeBr₂

Beryllium bromide

1198

CaBr₂

Calcium dibromide

1199

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1200

FCO

Carbonyl fluoride

²A^'

C_s

1201

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1202

ClCO

carbonyl monochloride

²A^'

C_s

1203

BF₂

Boron difluoride radical

²A₁

C_2v

1204

FNO

Nitrosyl fluoride

¹A^'

C_s

1205

ClNO

Nitrosyl chloride

¹A^'

C_s

1206

FNS

Thionitrosyl fluoride

¹A^'

C_s

1207

FSN

Thiazyl fluoride

¹A^'

C_s

1208

OPCl

Phosphorus oxychloride

1209

BrNO

Nitrosyl bromide

¹A^'

C_s

1210

CF₂

Difluoromethylene

¹A₁

D_∞h

1211

CF₂

Difluoromethylene

³B₁

C_2v

1212

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1213

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1214

CFCl

chlorofluoromethylene

¹A^'

C_s

1215

SiF₂

Silicon difluoride

¹A₁

C_2v

1216

SiF₂

Silicon difluoride

³B₁

C_2v

1217

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1218

CCl₂

dichloromethylene

¹A₁

C_2v

1219

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1220

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1221

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1222

GeF₂

Germanium difluoride

¹A₁

C_2v

1223

GeCl₂

Germanium dichloride

¹A₁

C_2v

1224

CBr₂

dibromomethylene

¹A₁

C_2v

1225

CBr₂

dibromomethylene

³B₁

C_2v

1226

FOO

Dioxygen monofluoride radical

²A^"

C_s

1227

FOO⁺

Fluorine dioxide cation

1228

ClOO

chloroperoxy radical

²A^"

C_s

1229

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1230

OClO

Chlorine dioxide

²B₁

D_∞h

1231

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1232

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1233

ClSO

Sulfur chloride oxide

²A^"

C_s

1234

ClS₂

Sulfur chloride

²A^"

C_s

1235

BrOO

Bromine dioxide

1236

OBrO

Bromine dioxide radical

²B₁

C_2v

1237

NF₂

Difluoroamino radical

²B₁

C_2v

1238

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1239

PF₂

Phosphorus difluoride

1240

PF₂⁺

Phosphorus difluoride cation

1241

FClO

chlorosyl fluoride

¹A^'

C_s

1242

F₂O

Difluorine monoxide

¹A₁

C_2v

1243

ClOF

Chlorine hypofluorite

¹A^'

C_s

1244

SF₂

sulfur difluoride

¹A₁

C_2v

1245

SF₂^-

sulfur difluoride anion

²A^'

C_s

1246

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1247

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1248

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1249

SCl₂

Sulfur dichloride

¹A₁

C_2v

1250

SeF₂

Selenium difluoride

1251

BrOCl

Bromine hypochlorite

¹A^'

C_s

1252

SeCl₂

Selenium Dichloride

1253

SBr₂

Sulfur dibromide

1254

SeBr₂

Selenium dibromide

1255

BrOBr

Bromine oxide

¹A₁

C_2v

1256

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1257

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1258

Br₃^-

tribromide anion

1259

SFCl

Sulfur chloride fluoride

1260

HCCF

Fluoroacetylene

¹Σ

C_∞v

1261

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1262

HCCCl

Chloroacetylene

¹Σ

C_∞v

1263

HCCBr

bromoacetylene

¹Σ

C_∞v

1264

HFCO

formyl fluoride

¹A^'

C_s

1265

HFCO⁺

formyl fluoride cation

²A^'

C_s

1266

COHCl

Formyl chloride

¹A^'

C_s

1267

COHBr

Formyl bromide

¹A^'

C_s

1268

BHF₂

Difluoroborane

¹A₁

C_2v

1269

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1270

CHCl₂

dichloromethyl radical

²B₁

C_2v

1271

CHCl₂

dichloromethyl radical

²A^'

C_s

1272

CHF₂

difluoromethyl radical

²A

C_s

1273

CHF₂⁺

difluoromethyl cation

1274

CHFCl

Chlorofluoromethyl radical

1275

CHFCl⁺

Chlorofluoromethyl cation

1276

CHCl₂⁺

dichloromethyl cation

1277

CHBr₂

dibromomethyl radical

1278

HOClO

Chlorous acid

¹A

C₁

1279

NHF₂

difluoramine

1280

NHCl₂

dichloroamine

1281

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1282

CH₂FCl

fluorochloromethane

¹A^'

C_s

1283

SiH₂F₂

difluorosilane

1284

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1285

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1286

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1287

CH₂Br₂

dibromomethane

¹A₁

C_2v

1288

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1289

CH₃MgBr

Methyl Magnesium Bromide

1290

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1291

CH₂CHF⁺

fluoroethene cation

²A^"

C_s

1292

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1293

C₂H₃Br

vinyl bromide

¹A^'

C_s

1294

CH₂FOH

fluoromethanol

1295

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1296

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1297

CHClCH₃

1-chloroethyl radical

²A

C₁

1298

C₂H₅F

fluoroethane

¹A^'

C_s

1299

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1300

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1301

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1302

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1303

C₄

Carbon tetramer

³Σ_g

D_∞h

1304

C₄

Carbon tetramer

1305

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1306

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1307

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1308

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1309

C₄H₄

cyclobutadiene

¹A_g

D_2h

1310

C₄H₄

Tetrahedrane

1311

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1312

C₄H₆

1-Methylcyclopropene

¹A

C₁

1313

C₄H₆

Cyclobutene

¹A₁

C_2v

1314

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1315

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1316

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1317

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1318

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1319

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1320

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1321

C₄H₈

methylcyclopropane

¹A^'

C_s

1322

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1323

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1324

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1325

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1326

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1327

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1328

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1329

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1330

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1331

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1332

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1333

SiH(CH₃)₃

trimethylsilane

¹A₁

C_3v

1334

Li₃N

trilithium nitride

¹A^'

D_3h

1335

Li₃N

trilithium nitride

¹A₁

C_3v

1336

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1337

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1338

P₄

Phosphorus tetramer

¹A₁

T_d

1339

As₄

Arsenic tetramer

¹A₁

T_d

1340

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1341

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1342

H₂CNCN

cyanamide, methylene

1343

HNCCNH

Ethenediimine

1344

C₃H₃N

acrylonitrile

¹A^'

C_s

1345

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1346

CH₃N₃

methyl azide

¹A^'

C_s

1347

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1348

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

1349

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1350

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1351

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1352

CH₅N₃

Guanidine

¹A

C₁

1353

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1354

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1355

H₂NCHCHNH₂

diaminoethylene

1356

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1357

CH₆N₃⁺

guanidinium

¹A₁

D₃

1358

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1359

CH₇N₃

triaminomethane

1360

C₄H₈

cyclobutane

¹A₁

D_2d

1361

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1362

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1363

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1364

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1365

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1366

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1367

N(SiH₃)₃

trisilylamine

1368

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1369

(CH₃)₃NH⁺

protonated trimethyl amine

1370

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1371

K₂O₂

dipotassium dioxide

1372

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1373

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1374

ONNO

NO dimer

¹A_g

trans C2H

1375

ONNO

NO dimer

¹A₁

cis C2V

1376

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1377

CO₃

Carbon trioxide

¹A₁

C_2v

1378

CO₃^--

carbonate

¹A₁^'

D_3h

1379

CS₃^--

Carbonotrithioate

1380

NO₃

Nitrogen trioxide

²A₁^'

all bonds equal

1381

NO₃^-

nitrate anion

¹A₁^'

D_3h

1382

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1383

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1384

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1385

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1386

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1387

SO₃^--

Sulfate dianion

1388

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1389

SeO₃

selenium trioxide

¹A₁^'

D_3h

1390

S₄

Sulfur tetramer

1391

S₄

Sulfur tetramer

1392

S₄

Sulfur tetramer

1393

HCO₃^-

bicarbonate anion

1394

HNO₃

Nitric acid

¹A^'

C_s

1395

HSO₃

Hydroxysulfonyl radical

²A

C₁

1396

NH₂NO₂

nitramide

¹A^'

C_s

1397

C₃H₂O

Propadienal

1398

C₃H₂O

Propadienal

1399

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1400

H₂CO₃

Carbonic acid

¹A₁

C_2v

1401

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1402

H₂SO₃

Sulfurous acid

¹A^'

C_s

1403

C₂H₃NO

Nitrosoethylene

1404

CH₃NCO

methylisocyante

1405

HOCH₂CN

cyanomethanol

1406

CH₃COO^-

acetate anion

¹A^'

eclipsed

1407

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1408

CH₃ONO

Methyl nitrite

¹A^'

C₁

1409

NH₂COOH

Carbamic acid

¹A^'

C_s

1410

NH₂COOH

Carbamic acid

¹A

C₁

1411

H₃BO₃

Boric acid

¹A^'

C_3h

1412

H₃AlO₃

Aluminum hydroxide

1413

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1414

C₃H₄O

2-Propyn-1-ol

¹A^'

C_s

1415

C₃H₄O

allenol

¹A^'

C_s

1416

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1417

C₃H₄O

Methylketene

¹A^'

C_s

1418

CH₂CHCHO

Acrolein

¹A^'

C_s

1419

CH₂CHCHO

Acrolein

1420

NH₂CONH₂

Urea

¹A

C₂

1421

NH₂CONH₂

Urea

¹A^'

C_s

1422

NH₂CONH₂

Urea

¹A₁

C_2v

1423

NH₂CONH₂⁺

Urea cation

²A₂

C₂

1424

NH₂CSNH₂

Thiourea

¹A

C₂

1425

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1426

CH₃COOH

Acetic acid

¹A^'

C_s

1427

CH₃OCHO

methyl formate

¹A^'

C_s

1428

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1429

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1430

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1431

H₂OHCOOH

Water formic acid dimer 1

¹A

C₁

1432

H₂OHCOOH

Water formic acid dimer 2

¹A

C₁

1433

HCOOHH₂O

Formic acid water dimer

¹A

C₁

1434

HOCH₂OOH

hydroxy methyl peroxide

¹A

C₁

1435

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1436

CH₂C(OH)NH₂

1-amino vinyl alchohol

1437

CH₃C(OH)=NH

Ethaninidic acid

1438

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1439

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1440

CH₃CONH₂

Acetamide

¹A^'

C₁

1441

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1442

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1443

CH₃CSNH₂

Ethanethioamide

1444

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1445

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1446

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1447

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1448

C₃H₅OH

Cyclopropanol

¹A

C₁

1449

C₃H₆O

2-Propen-1-ol

¹A

C₁

1450

C₃H₆O

Acetone enol

¹A^'

C_s

1451

C₃H₆O

Oxetane

¹A₁

C_2v

1452

C₃H₆O

Oxetane

¹A^'

C_s

1453

C₃H₆O

Propylene oxide

¹A

C₁

1454

CH₃CH₂CHO

Propanal

¹A^'

C_s

1455

CH₃COCH₃

Acetone

¹A₁

C_2v

1456

CH₃COCH₃^-

acetone anion

²A^'

C_s

1457

C₃H₆S

Thietane

¹A^'

C_s

1458

C₃H₆S

Thiirane, methyl-

¹A

C₁

1459

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1460

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1461

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1462

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1463

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1464

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1465

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1466

C₃H₇OH

1-Propanol

¹A^'

C_s

1467

C₃H₇OH

1-Propanol

1468

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1469

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1470

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1471

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1472

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1473

H₂OCH₃OCH₃

water dimethylether dimer

¹A

C₁

1474

Li₂F₂

Lithium fluoride dimer

1475

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1476

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1477

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1478

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1479

FNO₂

Nitryl fluoride

¹A₁

C_2v

1480

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1481

ClNO₂

Nitryl chloride

¹A₁

C_2v

1482

ClONO

chlorine nitrite

¹A^'

CS cis

1483

BrONO

Bromine nitrite

¹A^'

CS trans

1484

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1485

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1486

CF₂O

Carbonic difluoride

¹A₁

C_2v

1487

CF₂O⁺

Carbonic difluoride cation

1488

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1489

CCl₂O

Phosgene

¹A₁

C_2v

1490

Cl₂CS

Thiophosgene

¹A₁

C_2v

1491

COBr₂

Carbonic dibromide

¹A₁

C_2v

1492

BF₃

Borane, trifluoro-

¹A^'

D_3h

1493

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1494

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1495

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1496

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1497

BF₃⁺

boron trifluoride cation

1498

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1499

BClF₂

Chlorodifluoroborane

1500

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1501

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1502

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1503

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1504

BCl₃⁺

Boron Trichloride cation

1505

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1506

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1507

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1508

BBr₃

Boron tribromide

¹A₁^'

D_3h

1509

ClO₃^-

chlorate anion

¹A₁

C_3v

1510

CF₃

Trifluoromethyl radical

²A₁

C_3v

1511

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1512

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1513

CF₂Cl

difluorochloromethyl radical

1514

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1515

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1516

CFCl₂

dichlorofluoromethyl radical

1517

CCl₃

Trichloromethyl radical

²A₁

C₃

1518

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1519

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1520

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1521

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1522

CBr₃

tribromomethyl radical

1523

FOOF

Perfluoroperoxide

¹A

C₂

1524

ClO₂F

Chloryl fluoride

¹A^'

C_s

1525

F₂SO

Thionyl Fluoride

¹A^'

C_s

1526

ClOOCl

Dichlorine dioxide

¹A

C₂

1527

FSSF

Difluorodisulfane

¹A

C₂

1528

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1529

SOCl₂

thionyl chloride

¹A^'

C_s

1530

SSCl₂

Thiothionyl chloride

1531

SeOCl₂

selenium oxychloride

¹A^'

C_s

1532

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1533

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1534

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1535

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1536

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1537

NCl₃

nitrogen trichloride

¹A₁

C_3v

1538

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1539

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1540

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1541

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1542

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1543

ClSSCl

Disulfur dichloride

¹A

C₂

1544

SF₃

Sulfur trifluoride

²A^'

C_s

1545

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1546

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1547

BrF₃

Bromine trifluoride

¹A₁

C_2v

1548

HClO₃

Chloric Acid

¹A^'

C_s

1549

HClO₃

Chloric Acid

¹A

C₁

1550

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1551

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1552

SiHF₃

trifluorosilane

1553

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1554

CDCl₃

trichloromethane-d

¹A₁

C_3v

1555

CHCl₃

Chloroform

¹A₁

C_3v

1556

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1557

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1558

CHFClBr

fluorochlorobromomethane

¹A

C₁

1559

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1560

CHBr₂F

dibromofluoromethane

1561

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1562

CHBr₃

bromoform

¹A₁

C_3v

1563

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1564

AsF₃H⁺

Arsenic trifluoride, protonated

1565

C₂H₂F₂

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

¹A_g

C_2h

1566

C₂H₂F₂

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

¹A₁

C_2v

1567

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1568

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1569

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1570

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1571

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1572

CHClCHCl

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

¹A_g

C_2h

1573

CHClCHCl

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

¹A₁

C_2v

1574

CHBrCHBr

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

1575

CHBrCHBr

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

1576

CH₃COF

Acetyl fluoride

¹A^'

NULL

1577

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1578

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1579

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1580

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1581

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1582

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1583

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1584

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1585

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1586

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1587

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1588

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1589

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1590

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1591

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1592

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1593

CH₂CHCH₂F

Allyl Fluoride

1594

CH₂CHCH₂F

Allyl Fluoride

1595

CH₃CHCHF

trans-1-Fluoro-1-propene

1596

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1597

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1598

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1599

CH₂FCH₂OH

2-fluoroethanol

1600

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1601

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1602

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1603

CH₂FCH₂CH₃

1-Fluoropropane

1604

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1605

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1606

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1607

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1608

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1609

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1610

B₅H₉

pentaborane9

1611

C₅H₄

pentatetraene

1612

C₅H₅

cyclopentadienyl radical

²E₁^"

D_5h

1613

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1614

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1615

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1616

C₅H₆

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

¹A^'

C_s

1617

C₅H₆

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

¹A^'

C_s

1618

C₅H₆

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

¹A^'

C_s

1619

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1620

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1621

C₅H₆

Propellane

¹A₁

D_3h

1622

C₅H₇

1,3-pentadienyl radical

²B₁

C_2v

1623

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1624

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1625

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1626

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1627

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1628

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1629

C₅H₈

1-pentyne

¹A^'

C_s

1630

C₅H₈

2,3-Pentadiene

¹A

C₁

1631

C₅H₈

Bicyclo[1.1.1]pentane

1632

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1633

C₅H₈

Cyclopentene

¹A^'

C_s

1634

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1635

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1636

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1637

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1638

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1639

C₅H₁₀

Cyclopentane

¹A

C₁

1640

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1641

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1642

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1643

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1644

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1645

C₅H₁₂

Pentane

¹A₁

C_2v

1646

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1647

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1648

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1649

C₃H₂N₂

Malononitrile

¹A₁

C_s

1650

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1651

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1652

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1653

C₄H₄N

pyrrolide radical

²A₂

C_2v

1654

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1655

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1656

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1657

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1658

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1659

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1660

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1661

C₄H₅N

2H-pyrrole

¹A^'

C_s

1662

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1663

C₄H₅N

Pyrrole

¹A₁

C_2v

1664

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1665

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1666

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1667

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1668

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1669

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1670

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1671

C₅H₈

Spiropentane

¹A₁

D_2d

1672

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1673

C₄H₉N

Pyrrolidine

¹A^'

C_s

1674

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1675

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1676

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1677

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1678

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1679

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1680

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1681

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1682

B₂O₃

diboron trioxide

1683

B₂O₃

diboron trioxide

1684

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1685

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1686

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1687

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1688

PO₄^---

phosphate

¹A₁

T_d

1689

SO₄^--

sulfate

¹A₁

T_d

1690

HOONO₂

peroxy nitric acid

¹A

C₁

1691

HSO₄^-

bisulfate anion

¹A^'

C_s

1692

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1693

CHOCOOH

oxo acetic acid

¹A^'

C_s

1694

CHOOCHO

diformyl ether

1695

H₂SO₄

Sulfuric acid

¹A

C₁

1696

H₂SeO₄

Selenic acid

¹A

C₂

1697

C₃H₃NO

Isoxazole

¹A^'

C_s

1698

C₃H₃NO

Oxazole

¹A^'

C_s

1699

C₃H₃NS

Thiazole

1700

CH₃C(O)OO

acetyl peroxy radical

¹A^'

C_s

1701

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1702

H₃PO₄

Phosphoric Acid

¹A

C₃

1703

C₄H₄O

Furan

¹A₁

C₂

1704

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1705

C₄H₄S

Thiophene

¹A₁

C_2v

1706

C₄H₄Se

selenophene

1707

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1708

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1709

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1710

C₃H₄O₂

propanedial

¹A

C₁

1711

C₃H₄O₂

propenalol

¹A^'

C_s

1712

HOCHCCHOH

allenediol

¹A

C₂

1713

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1714

C₂H₄O₃

trioxolane124

¹A

C₂

1715

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1716

CH₂CHCONH₂

Acrylamide

¹A

C_s

1717

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1718

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1719

H₂NCH₂COOH

Glycine

¹A^'

C_s

1720

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1721

C₄H₆O

cis-2-butenal

¹A

C_s

1722

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1723

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1724

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1725

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1726

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1727

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1728

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1729

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1730

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1731

CH₂CHSCHCH₂

Divinyl sulfide

1732

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1733

C₃H₆O₂

1,3-Dioxolane

¹A

C₂

1734

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1735

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1736

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1737

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1738

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1739

C₃H₇NO

dimethylformamide

¹A^'

C_s

1740

C₃H₇NO

Propanamide

¹A^'

C₁

1741

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1742

C₄H₈O

Cyclobutanol

¹A^'

C₁

1743

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1744

CH₃COCH₂CH₃

2-Butanone

¹A^'

C_s

1745

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1746

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1747

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1748

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1749

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1750

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

1751

C₃H₈O₂

Propylene glycol

¹A

C₁

1752

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1753

C₄H₁₀O

1-Butanol

¹A^'

C_s

1754

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1755

C₄H₁₀O

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

¹A

C₁

1756

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1757

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1758

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1759

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1760

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1761

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1762

C₄H₉SH

1-Butanethiol

1763

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1764

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1765

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1766

FNO₃

Fluorine nitrate

¹A^'

C_s

1767

ClONO₂

Chlorine nitrate

¹A^'

C_s

1768

BrONO₂

Bromine nitrate

¹A^'

C_s

1769

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1770

ClO₄^-

perchlorate anion

¹A₁

T_d

1771

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1772

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1773

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1774

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1775

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1776

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1777

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1778

CF₄

Carbon tetrafluoride

¹A₁

T_d

1779

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1780

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1781

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1782

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1783

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1784

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1785

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1786

CCl₄

Carbon tetrachloride

¹A₁

T_d

1787

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1788

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1789

CBrCl₂F

bromodichlorofluoromethane

1790

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1791

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1792

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1793

CBr₂ClF

dibromochlorofluoromethane

1794

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1795

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1796

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1797

CBr₄

Carbon tetrabromide

¹A₁

T_d

1798

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1799

GeBr₄

Germanium tetrabromide

1800

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1801

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1802

SeF₄

Selenium tetrafluoride

1803

SCl₄

Sulfur tetrachloride

1804

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1805

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1806

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1807

CHBrCF₂

1-Bromo-2,2-difluoroethylene

¹A^'

C_s

1808

HClO₄

perchloric acid

¹A

C_s

1809

HSO₃F

Fluorosulfonic acid

¹A

C₁

1810

CF₃OH

trifluoromethanol

¹A^'

C_s

1811

CH₂ClCCCl

1,3-dichloropropyne

1812

CHCl₂CCH

3,3-dichloropropyne

1813

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1814

CHCl₂CHO

dichloroacetaldehyde

1815

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1816

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1817

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1818

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1819

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1820

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

¹A^'

C_s

1821

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1822

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1823

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1824

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1825

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1826

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1827

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1828

CH₂FCH₂CH₂F

1,3-difluoropropane

1829

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1830

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1831

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1832

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1833

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1834

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1835

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1836

CH₃CClCHCH₃

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

¹A^'

C_s

1837

CH₃CClCHCH₃

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

¹A^'

C_s

1838

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1839

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1840

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1841

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1842

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1843

C₂H₂N₂O

Furazan

1844

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1845

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1846

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1847

C₆H₄

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

¹A_g

C_s

1848

C₆H₄

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

¹A₁

C_2v

1849

C₆H₄

Benzyne

¹A₁

C_2v

1850

C₆H₅

phenyl

²A₁

C_2v

1851

C₆H₅^-

phenyl anion

¹A₁

C_2v

1852

C₆H₆

Prismane

1853

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1854

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1855

C₆H₆

Benzene

¹A_1g

D_6h

1856

C₆H₆

Benzvalene

¹A₁

C_2v

1857

C₆H₆

Dewar Benzene

1858

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1859

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1860

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1861

C₆H₈

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

¹A_g

C_s

1862

C₆H₈

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

¹A^'

C_2h

1863

C₆H₈

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

¹A₁

C_2v

1864

C₆H₈

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

¹A₁

C_2v

1865

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1866

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1867

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1868

C₆H₈

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

¹A_g

D_2h

1869

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1870

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1871

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1872

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1873

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1874

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1875

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1876

C₆H₁₀

1-Hexyne

¹A^'

C_s

1877

C₆H₁₀

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

¹A_g

C_2h

1878

C₆H₁₀

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

¹A^'

C_s

1879

C₆H₁₀

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

¹A^'

C_s

1880

C₆H₁₀

2-Hexyne

¹A^'

C₁

1881

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1882

C₆H₁₀

cyclohexene

¹A

C₂

1883

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1884

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1885

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1886

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1887

C₆H₁₂

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

¹A

C_s

1888

C₆H₁₂

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

¹A_g

C_2h

1889

C₆H₁₂

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

¹A^'

C_s

1890

C₆H₁₂

(E)-2-Hexene

¹A^'

C_s

1891

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1892

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1893

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1894

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1895

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1896

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1897

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1898

C₆H₁₂

cis-1,2-dimethylcyclobutane

¹A^'

C_s

1899

C₆H₁₂

cis-1,3-dimethylcyclobutane

¹A₁

C_2v

1900

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1901

C₆H₁₂

Cyclohexane

¹A

twist boat

1902

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1903

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1904

C₆H₁₂

hex-1-ene

¹A^'

C_s

1905

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1906

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1907

C₆H₁₄

Hexane

¹A_g

C_2h

1908

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1909

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1910

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1911

N₃P₃

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

1912

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1913

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1914

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1915

CH₃N₅

5-Aminotetrazole

¹A

C₁

1916

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1917

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1918

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1919

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1920

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1921

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1922

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1923

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1924

C₅H₅N

Pyridine

¹A₁

C_2v

1925

B₃N₃H₆

borazine

¹A₁^'

D_3h

1926

C₆H₆

Fulvene

¹A₁

C_2v

1927

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1928

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1929

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1930

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1931

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1932

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1933

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1934

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1935

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1936

C₅H₉N

Pentanenitrile

¹A^'

C_s

1937

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1938

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1939

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1940

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1941

C₅H₁₁N

Piperidine

¹A^'

NH axial

1942

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1943

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1944

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1945

C₂O₄^--

oxalate anion

¹A₁

D_2d

1946

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1947

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1948

C₃H₂O₃

vinylene carbonate

1949

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1950

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1951

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1952

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1953

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1954

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1955

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1956

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1957

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1958

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1959

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1960

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1961

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1962

C₄H₅NS

4-Methylthiazole

¹A

C₁

1963

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1964

C₅H₆O

2H-Pyran

1965

C₅H₆O

2-methylfuran

¹A^'

C_s

1966

C₅H₆O

3-Methylfuran

¹A^'

C_s

1967

C₅H₆O

Pentadienal

1968

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1969

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1970

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1971

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1972

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1973

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1974

C₄H₆OS

2,3-dihydrothiophene-2-ol

¹A

C₁

1975

C₄H₆OS

2,5-dihydrothiophene-3-ol

¹A

C₁

1976

C₄H₆OS

4,5-dihydrothiophene-2-ol

¹A

C₁

1977

C₄H₆OS

4,5-dihydrothiophene-3-ol

¹A

C₁

1978

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1979

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1980

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1981

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1982

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1983

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1984

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1985

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1986

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1987

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1988

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1989

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1990

C₄H₇NO

Methacrylamide

¹A

C₁

1991

C₄H₇NO

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

¹A^'

C₁

1992

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1993

C₃H₇ONO

Propyl nitrite

¹A

C₁

1994

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1995

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1996

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1997

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1998

NH₂COOC₂H₅

Urethane

¹A

C₁

1999

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

2000

C₅H₈O

Cyclopentanone

¹A

C₂

2001

C₅H₈O

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

¹A

C₁

2002

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

2003

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

2004

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

2005

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

2006

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

2007

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

2008

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

2009

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

2010

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

2011

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

2012

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

2013

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

2014

C₄H₉NO

Butanamide

¹A

C₁

2015

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

2016

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

2017

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

2018

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

2019

C₅H₁₀O

2-Pentanone

¹A^'

C_s

2020

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

2021

C₅H₁₀O

Cyclopentanol

¹A

C₁

2022

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

2023

C₅H₁₀O

Pentanal

¹A^'

C₁

2024

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

2025

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

2026

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

2027

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

2028

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

2029

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

2030

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

2031

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

2032

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

2033

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

2034

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

2035

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

2036

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

2037

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

2038

C₅H₁₂O

1-Pentanol

¹A^'

C_s

2039

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

2040

C₅H₁₂O

2-Pentanol

¹A

C₁

2041

C₅H₁₂O

3-Pentanol

¹A

C₁

2042

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

2043

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

2044

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

2045

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

2046

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

2047

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

2048

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

2049

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

2050

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

2051

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

2052

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

2053

C₅H₁₂S

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

¹A^'

C₁

2054

C₄F₂

difluorobutadiyne

2055

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

2056

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

2057

B₂F₄

Diboron tetrafluoride

¹A_G

D_2h

2058

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

2059

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

2060

C₂ClF₃

Ethene, chlorotrifluoro-

2061

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

2062

CFClCClF

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

¹A_G

C_2h

2063

CFClCFCl

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

¹A₁

C_2v

2064

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

2065

C₂Br₄

tetrabromoethene

2066

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

2067

SiF₅^-

silicon pentafluoride anion

2068

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

2069

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

2070

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

2071

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

2072

SF₅

Sulfur pentafluoride

²A₁

C_4v

2073

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

2074

BrF₅

bromine pentafluoride

¹A₁

C_4v

2075

ClF₅

chlorinepentafluoride

¹A₁

C_4v

2076

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

2077

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

2078

CHFClCHClF

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

¹A_G

C_i

2079

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

2080

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

2081

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

2082

CHFClCHFCl

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

¹A

C₂

2083

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

2084

CHCl₂CHCl₂

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

2085

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

2086

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

2087

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

2088

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

2089

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

2090

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

2091

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

2092

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

2093

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

2094

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

2095

C₄H₈Cl₂

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

¹A_g

C_i

2096

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

2097

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

2098

C₄H₈O₂

Butanoic acid

¹A

C₁

2099

C₆H₅CH₂

benzyl radical

²B₁

C_s

2100

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

2101

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

2102

C₆H₅CH₃

toluene

¹A^'

C_s

2103

C₇H₈

Norbornadiene

¹A₁

C_2v

2104

C₇H₁₂

Norbornane

¹A₁

C_2v

2105

C₇H₁₄

cycloheptane

¹A

C₂

2106

C₇H₁₆

2-methylhexane

¹A

C₁

2107

C₇H₁₆

3-methylhexane

¹A

C₁

2108

C₇H₁₆

heptane

¹A₁

C_2v

2109

CH(CN)₃

tricyanomethane

2110

HN=C=C(CN)₂

Dicyanoketenimine

2111

C₆H₅NH₂

aniline

¹A^'

C_s

2112

C₆H₁₃N

cyclohexanamine

¹A

C₁

2113

C₆H₁₅N

triethylamine

¹A

C₃

2114

N₂O₅

Dinitrogen pentoxide

C₂

2115

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

2116

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

2117

C₅H₄O₂

furfural

¹A^'

OCCO cis

2118

C₅H₄O₂

furfural

¹A^'

OCCO trans

2119

C₆H₅O

phenoxy radical

²B₁

C_2v

2120

C₅H₅NO

2(1H)-Pyridinone

¹A^'

C_s

2121

C₅H₅NO

2(3H)-Pyridinone

¹A

C_s

2122

C₅H₅NO

2(5H)-Pyridinone

¹A^'

C_s

2123

C₅H₅NO

2-Pyridinol

¹A^'

C_s

2124

C₅H₅NO

3(2H)-Pyridinone

¹A^'

C_s

2125

C₅H₅NO

3(4H)-Pyridinone

¹A^'

C₁

2126

C₅H₅NO

3(6H)-Pyridinone

¹A^'

C_s

2127

C₅H₅NO

3-Pyridinol

¹A^'

C_s

2128

C₅H₅NO

4(1H)-Pryidinone

¹A^'

C_s

2129

C₅H₅NO

4(3H)-Pryidinone

¹A^'

C_s

2130

C₅H₅NO

4-Pyridinol

¹A^'

C_s

2131

C₆H₅OH

phenol

¹A^'

C_s

2132

C₆H₆O

2,4-Cyclohexadienone

¹A

C_s

2133

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

2134

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

2135

C₅H₈O₂

Acetylacetone

¹A

C₂

2136

C₇H₁₀

Norbornene

2137

C₆H₁₀O

cyclohexanone

¹A^'

C_s

2138

C₆H₁₂O

Oxepane

2139

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

2140

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

2141

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

2142

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

2143

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

2144

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

2145

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

2146

SeF₆

Selenium hexafluoride

¹A_1G

O_h

2147

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

2148

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

2149

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

¹A

C₁

2150

CF₃CHCl₂

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

¹A^'

C_s

2151

C₆H₅F

Fluorobenzene

¹A₁

C_2v

2152

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2153

C₆H₅Br

bromobenzene

¹A₁

C_2v

2154

C₈H₆

Calicene

¹A₁

C_2v

2155

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

2156

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

2157

C₈H₆

Pentalene

¹A_g

C_2h

2158

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2159

C₈H₈

cubane

¹A_1G

O_h

2160

C₈H₈

cyclooctatetraene

¹A₁

D_2d

2161

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

2162

CH₃C₆H₄CH₃

meta-xylene

¹A^'

C_s

2163

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

2164

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

2165

C₈H₁₆

cyclooctane

¹A₁

D_4d

2166

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

2167

C₈H₁₈

Octane

¹A_G

C_2h

2168

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

2169

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2170

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

2171

S₄N₄

Tetrasulfur tetranitride

2172

S₈

Octasulfur

¹A₁

D_4d

2173

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2174

C₄H₄N₂O₂

Uracil

¹A^'

C_s

2175

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2176

C₆H₅OCH₃

Anisole

¹A^'

C_s

2177

C₅H₉NO₂

Proline

¹A

C₁

2178

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

2179

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

2180

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

2181

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2182

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

2183

CF₂ClCF₂Cl

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

¹A_g

C_2h

2184

CF₂ClCFCl₂

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

¹A

C₁

2185

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2186

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2187

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2188

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2189

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

2190

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

2191

C₆H₄Cl₂

1,4-dichlorobenzene

2192

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2193

C₉H₈

Indene

¹A^'

C_s

2194

C₉H₈

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

¹A₁

D_2d

2195

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2196

C₉H₂₀

Nonane

¹A₁

C_2v

2197

C(CN)₄

tetracyanomethane

¹A₁

T_d

2198

C₅H₄N₄

purine

¹A

C_s

2199

C₈H₇N

Indole

¹A^'

C_s

2200

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2201

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

2202

C₆H₅COOH

benzoic acid

¹A^'

C_s

2203

CH₃COC₆H₅

acetophenone

¹A

C₁

2204

C₃Cl₃N₃

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

¹A₁^'

D_3h

2205

C₃F₆

hexafluoropropene

2206

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

2207

C₈H₁₈O

1-Octanol

2208

C₁₀H₈

Azulene

¹A₁

C_2v

2209

C₁₀H₈

naphthalene

¹A_g

D_2h

2210

C₁₀H₁₀

bullvalene

2211

C₁₀H₁₆

adamantane

¹A₁

T_d

2212

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2213

C₆N₄^-

tetracyanoethylene anion

²B_2G

D_2h

2214

C₁₀H₂₂

Decane

¹A_G

C_2h

2215

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2216

C₄F₆

perfluorobutadiene

¹A

C₂

2217

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2218

C₃F₈

perfluoropropane

¹A₁

C_2v

2219

Fe(C₅H₅)₂

ferrocene

¹A₁^'

D_5h

2220

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2221

C₁₂H₈

Acenaphthylene

¹A₁

C_2v

2222

C₁₂H₈

biphenylene

¹A_g

D_2h

2223

C₁₂H₁₀

biphenyl

¹A

D₂

2224

C₁₂H₁₀

Heptalene

¹A

C₂

2225

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

2226

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

2227

S₂F₁₀

disulphur decafluoride

2228

C₁₃H₁₀

Fluorene

2229

C₁₄H₁₀

Anthracene

¹A_g

D_2h

2230

C₁₄H₁₀

Phenanthrene

¹A₁

C_2v

2231

C₁₄H₁₄

Bibenzyl

¹A

C₂

2232

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2233

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2234

C₁₆H₁₀

Pyrene

¹A_g

D_2h

2235

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2236

C₂₄H₁₂

Coronene

¹A_1G

D_6h

2237

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	Ti^-	Titanium atom anion	ti-
4	Ti⁺	Titanium atom cation	ti+
5	Sn	Tin atom	sn
6	Sn⁺	Tin cation	sn+
7	SnH₄	Stannane	snh4
8	Sb	Antimony atom	sb
9	SbH	Antimony monohydride	sbh
10	SbH₃	Stibine	sbh3
11	Cr	Chromium atom	cr
12	Te	Tellurium atom	te
13	Te⁺	Tellurium atom cation	te+
14	TeH	Telluryl radical	teh
15	H₂Te	Hydrogen Telluride	h2te
16	Mn	Manganese atom	mn
17	I	Iodine atom	iodine
18	I^-	Iodine atom anion	iodine-
19	I⁺	Iodine atom cation	iodine+
20	HI	Hydrogen iodide	hi
21	HI⁺	Hydrogen iodide cation	hi+
22	H₂I⁺	Iodonium	h2i+
23	Fe	Iron atom	fe
24	Xe	Xenon atom	xe
25	XeH⁺	Xenon, protonated	xeh+
26	Co	Cobalt atom	cobalt
27	Ni	Nickel atom	ni
28	TiN	Titanium mononitride	tin
29	SbN	Antimony nitride	sbn
30	TeO	Tellurium monoxide	teo
31	Te₂	Tellurium diatomic	te2
32	LiI	Lithium Iodide	lii
33	NaI	Sodium Iodide	nai
34	KI	Potassium Iodide	ki
35	ZnF⁺	Zinc monofluoride cation	znf+
36	AlI	Aluminum monoiodide	ali
37	SbF	Antimony monofluoride	sbf
38	SbCl	Antimony monochloride	sbcl
39	IO	Iodine monoxide	io
40	ICl	Iodine monochloride	icl
41	IBr	Iodine monobromide	ibr
42	I₂	Iodine diatomic	i2
43	I₂⁺	Iodine diatomic cation	i2+
44	HOI	Hypoiodous acid	hoi
45	FHF	Hydrogen difluoride	fhf
46	CH₃I	methyl iodide	ch3i
47	SiH₃I	Silyl Iodide	sih3i
48	CuCN	Copper cyanide	cucn
49	HCNN	diazomethyl radical	hcnn
50	NH₂BHNH₂	diaminoborane	nh2bhnh2
51	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
52	SCTe	Carbon sulfide Telluride	scte
53	TeO₂	Tellurium Dioxide	teo2
54	CS₂H⁺	Carbon disulfide, protonated	cs2h+
55	HNNO	nitrosoazane	hnno
56	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
57	ICN	Cyanogen iodide	icn
58	INO	Nitrosyl iodide	ino
59	I₃^-	triiodide	i3-
60	CH₂FI	fluoroiodomethane	ch2fi
61	CH₂ClI	chloroiodomethane	ch2cli
62	CH₂BrI	bromoiodomethane	ch2bri
63	CH₂I₂	Diiodomethane	ch2i2
64	C₂H₃I	Vinyl iodide	c2h3i
65	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
66	C₂H₅I	Ethyl iodide	c2h5i
67	XeF₂	Xenon difluoride	xef2
68	B(CH₃)₃	trimethylborane	bme3
69	C₃H₇N	Azetidine	azet
70	Li₂O₂	dilithium dioxide	li2o2
71	TeO₃	Tellurium trioxide	teo3
72	C₂H₂CO	cyclopropenone	c2h2co
73	HCCCHO	2-propynal	hcccho
74	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
75	H₂CS₃	thiocarbonic acid	h2cs3
76	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
77	Na₂F₂	Sodium Fluoride Dimer	na2f2
78	AlBr₃	Aluminum Bromide	albr3
79	ClO₃	Chlorine trioxide	clo3
80	BrO₃^-	Bromate anion	bro3-
81	SbF₃	Antimony Trifluoride	sbf3
82	SbCl₃	Antimony Trichloride	sbcl3
83	AsBr₃	Arsenic tribromide	asbr3
84	NI₃	Nitrogen triiodide	ni3
85	PI₃	Phosphorus triiodide	pi3
86	IF₃	iodone trifluoride	if3
87	CHF₂I	difluoroiodomethane	chf2i
88	CHFClI	fluorochloroiodomethane	chfcli
89	CHCl₂I	dichloroiodomethane	chcl2i
90	CHI₃	Iodoform	chi3
91	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
92	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
93	CH₂CFCH₃	2-fluoropropene	2fpro
94	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
95	C₅H₈	1,4-Pentadiene	c591935
96	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
97	C₂H₃N₃	1H-1,2,4-Triazole	c288880
98	C₄H₅N	3H-pyrrole	pyrrole3
99	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
100	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
101	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
102	C₄H₄O⁺	Furan cation	furan+
103	C₄H₈O	Furan, tetrahydro-	thf
104	C₄H₁₀O⁺	1-Butanol cation	butanol1+
105	CCl₄⁺	Carbon tetrachloride cation	ccl4+
106	CF₃I	trifluoroiodomethane	cf3i
107	CCl₃I	trichloroiodomethane	ccl3i
108	CFClBrI	fluorochlorobromoiodomethane	cfclbri
109	CF₂I₂	difluorodiiodomethane	cf2i2
110	CCl₂I₂	dichlorodiiodomethane	ccl2i2
111	CBr₃I	tribromoiododmethane	cbr3i
112	CI₄	tetraiodomethane	ci4
113	SiI₄	silicon tetraiodide	sii4
114	CHClCCHCl	1,3-dichloroallene	chclcchcl
115	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
116	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
117	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
118	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
119	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
120	C₄H₉F	1-fluorobutane	butaf1
121	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
122	XeF₄	Xenon tetrafluoride	xef4
123	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
124	C₆H₆⁺	Benzene cation	c6h6+
125	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
126	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
127	C₆H₁₂	3-methylenepentane	c760214
128	C₅H₅N	E-2,4-pentadienenitrile	bdcn
129	Li₂CO₃	Lithium Carbonate	li2co3
130	C₄H₄O₂	2(5H)-Furanone	furanone
131	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
132	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
133	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
134	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
135	C₂FCl₃	fluorotrichloroethene	c2fcl3
136	SbCl₅	Antimony pentachloride	sbcl5
137	IF₅	pentafluoroiodine	if5
138	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
139	C₇H₈	cycloheptatriene	cht
140	C₇H₈	Quadricyclane	qucy
141	C₆H₇N	2-Methylpyridine	mp
142	C₆H₅SH	Benzenethiol	phsh
143	C₄H₈O₂S	Sulfolane	sulfolane
144	CH(C₂H₃)₃	trivinyl methane	tvm
145	C₆H₁₂O	hexanal	c6h12o
146	F₂CCCF₂	tetrafluoroallene	pfa
147	CF₃COCl	trifluoroacetyl chloride	cf3cocl
148	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
149	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
150	CH₃C₆H₄CH₃	paraxylene	pxylene
151	C₄O₄^--	squarate dianion	c4o4--
152	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
153	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
154	IF₇	Iodine heptafluoride	if7
155	C₆H₄F₂	metadifluorobenzene	mdfb
156	Fe(CO)₅	Iron pentacarbonyl	ipc
157	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
158	C₁₈H₁₂	Tetracene	tetracene

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

SnH₄

Stannane

snh4

Antimony atom

SbH

Antimony monohydride

sbh

SbH₃

Stibine

sbh3

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

TeH

Telluryl radical

teh

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

ZnF⁺

Zinc monofluoride cation

znf+

AlI

Aluminum monoiodide

ali

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

Iodine monoxide

ICl

Iodine monochloride

icl

IBr

Iodine monobromide

ibr

I₂

Iodine diatomic

I₂⁺

Iodine diatomic cation

i2+

HOI

Hypoiodous acid

hoi

FHF

Hydrogen difluoride

fhf

CH₃I

methyl iodide

ch3i

SiH₃I

Silyl Iodide

sih3i

CuCN

Copper cyanide

cucn

HCNN

diazomethyl radical

hcnn

NH₂BHNH₂

diaminoborane

nh2bhnh2

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

SCTe

Carbon sulfide Telluride

scte

TeO₂

Tellurium Dioxide

teo2

CS₂H⁺

Carbon disulfide, protonated

cs2h+

HNNO

nitrosoazane

hnno

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

ICN

Cyanogen iodide

icn

INO

Nitrosyl iodide

ino

I₃^-

triiodide

i3-

CH₂FI

fluoroiodomethane

ch2fi

CH₂ClI

chloroiodomethane

ch2cli

CH₂BrI

bromoiodomethane

ch2bri

CH₂I₂

Diiodomethane

ch2i2

C₂H₃I

Vinyl iodide

c2h3i

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

C₂H₅I

Ethyl iodide

c2h5i

XeF₂

Xenon difluoride

xef2

B(CH₃)₃

trimethylborane

bme3

C₃H₇N

Azetidine

azet

Li₂O₂

dilithium dioxide

li2o2

TeO₃

Tellurium trioxide

teo3

C₂H₂CO

cyclopropenone

c2h2co

HCCCHO

2-propynal

hcccho

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

H₂CS₃

thiocarbonic acid

h2cs3

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

Na₂F₂

Sodium Fluoride Dimer

na2f2

AlBr₃

Aluminum Bromide

albr3

ClO₃

Chlorine trioxide

clo3

BrO₃^-

Bromate anion

bro3-

SbF₃

Antimony Trifluoride

sbf3

SbCl₃

Antimony Trichloride

sbcl3

AsBr₃

Arsenic tribromide

asbr3

NI₃

Nitrogen triiodide

ni3

PI₃

Phosphorus triiodide

pi3

IF₃

iodone trifluoride

if3

CHF₂I

difluoroiodomethane

chf2i

CHFClI

fluorochloroiodomethane

chfcli

CHCl₂I

dichloroiodomethane

chcl2i

CHI₃

Iodoform

chi3

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

CH₂CFCH₃

2-fluoropropene

2fpro

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

C₅H₈

1,4-Pentadiene

c591935

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

C₂H₃N₃

1H-1,2,4-Triazole

c288880

C₄H₅N

3H-pyrrole

pyrrole3

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

100

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

101

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

102

C₄H₄O⁺

Furan cation

furan+

103

C₄H₈O

Furan, tetrahydro-

thf

104

C₄H₁₀O⁺

1-Butanol cation

butanol1+

105

CCl₄⁺

Carbon tetrachloride cation

ccl4+

106

CF₃I

trifluoroiodomethane

cf3i

107

CCl₃I

trichloroiodomethane

ccl3i

108

CFClBrI

fluorochlorobromoiodomethane

cfclbri

109

CF₂I₂

difluorodiiodomethane

cf2i2

110

CCl₂I₂

dichlorodiiodomethane

ccl2i2

111

CBr₃I

tribromoiododmethane

cbr3i

112

CI₄

tetraiodomethane

ci4

113

SiI₄

silicon tetraiodide

sii4

114

CHClCCHCl

1,3-dichloroallene

chclcchcl

115

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

116

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

117

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

118

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

119

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

120

C₄H₉F

1-fluorobutane

butaf1

121

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

122

XeF₄

Xenon tetrafluoride

xef4

123

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

124

C₆H₆⁺

Benzene cation

c6h6+

125

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

126

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

127

C₆H₁₂

3-methylenepentane

c760214

128

C₅H₅N

E-2,4-pentadienenitrile

bdcn

129

Li₂CO₃

Lithium Carbonate

li2co3

130

C₄H₄O₂

2(5H)-Furanone

furanone

131

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

132

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

133

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

134

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

135

C₂FCl₃

fluorotrichloroethene

c2fcl3

136

SbCl₅

Antimony pentachloride

sbcl5

137

IF₅

pentafluoroiodine

if5

138

C₄H₈Cl₂

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

c2211678

139

C₇H₈

cycloheptatriene

cht

140

C₇H₈

Quadricyclane

qucy

141

C₆H₇N

2-Methylpyridine

142

C₆H₅SH

Benzenethiol

phsh

143

C₄H₈O₂S

Sulfolane

sulfolane

144

CH(C₂H₃)₃

trivinyl methane

tvm

145

C₆H₁₂O

hexanal

c6h12o

146

F₂CCCF₂

tetrafluoroallene

pfa

147

CF₃COCl

trifluoroacetyl chloride

cf3cocl

148

CHCl₂CClF₂

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

chcl2cclf2

149

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

150

CH₃C₆H₄CH₃

paraxylene

pxylene

151

C₄O₄^--

squarate dianion

c4o4--

152

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

153

CF₃CCl₃

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

cf3ccl3

154

IF₇

Iodine heptafluoride

if7

155

C₆H₄F₂

metadifluorobenzene

mdfb

156

Fe(CO)₅

Iron pentacarbonyl

ipc

157

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

158

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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