CCCBDB List of Species with completed calculations

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List of which calculations are completed at B3LYPultrafine /6-31G*

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H⁺	Hydrogen atom cation		K_h
4	D₂	Deuterium diatomic	¹Σ_g	D_∞h
5	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
6	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
7	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
8	HD	Deuterium hydride	¹Σ_g	D_∞h
9	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
10	He	Helium atom	¹S	K_h
11	He	Helium atom
12	He^-	Helium atom anion	²S	K_h
13	He⁺	Helium atom cation	²S	K_h
14	HeH⁺	Helium hydride cation	¹Σ	C_∞v
15	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
16	Li	Lithium atom	²S	K_h
17	Li^-	Lithium atom anion	¹S	K_h
18	Li⁺	Lithium atom cation	¹S	K_h
19	Na	Sodium atom	²S	K_h
20	Na^-	Sodium atom anion	¹S	K_h
21	Na⁺	Sodium atom cation	¹S	K_h
22	K	Potassium atom	²S	K_h
23	K^-	Potassium atom anion	¹S	K_h
24	K⁺	Potassium atom cation	¹S	K_h
25	Cu^-	Copper atom anion	¹S	K_h
26	Cu⁺	Copper atom cation	¹S	K_h
27	LiH	Lithium Hydride	¹Σ	C_∞v
28	LiH^-	lithium hydride anion	²Σ	C_∞v
29	LiH⁺	lithium hydride cation	²Σ	C_∞v
30	NaH	sodium hydride	¹Σ	C_∞v
31	NaH^-	sodium hydride anion	²Σ	C_∞v
32	NaH⁺	sodium hydride cation	²Σ	C_∞v
33	KH	Potassium hydride	¹Σ	C_∞v
34	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
35	CuH	Copper monohydride	¹Σ	C_∞v
36	Be	Beryllium atom	¹S	K_h
37	Be^-	Beryllium atom anion	²P	K_h
38	Be⁺	Beryllium atom cation	²S	K_h
39	Mg	Magnesium atom	¹S	K_h
40	Mg^-	Magnesium atom anion	²P	K_h
41	Mg⁺	Magnesium atom cation	²S	K_h
42	Ca^-	Calcium atom anion	²D	K_h
43	Ca⁺	Calcium atom cation	²S	K_h
44	BeH	beryllium monohydride	²Σ	C_∞v
45	BeH^-	berylium monohydride anion	¹Σ	C_∞v
46	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
47	MgH	magnesium monohydride	²Σ	C_∞v
48	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
49	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
50	CaH	Calcium monohydride	²Σ	C_∞v
51	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
52	TiH	Titanium monohydride	⁴Φ	C_∞v
53	ZnH	Zinc monohydride	²Σ	C_∞v
54	ZnH⁺	Zinc, protonated
55	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
56	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
57	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
58	BeH₂⁺	Beryllium dihydride cation
59	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
60	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
61	CaH₂	Calcium Hydride	¹A₁	C_2v
62	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
63	B	Boron atom	²P	K_h
64	B	Boron atom	⁴P	K_h
65	B^-	Boron atom anion	³P	K_h
66	B⁺	Boron atom cation	¹S	K_h
67	Al	Aluminum atom	²P	K_h
68	Al^-	Aluminum atom anion	³P	K_h
69	Al⁺	Aluminum atom cation	¹S	K_h
70	Sc	Scandium atom	²D	K_h
71	Sc⁺	Scandium cation	³D	K_h
72	Ga	Gallium atom	²P
73	Ga^-	Gallium atom anion	³P	O_h
74	Ga⁺	Gallium atom cation	¹S
75	BH	Boron monohydride	¹Σ	C_∞v
76	BH	Boron monohydride	³Π	C_∞v
77	BH^-	boron monohydride anion	²Π	C_∞v
78	BH^-	boron monohydride anion	⁴Σ	C_∞v
79	BH⁺	boron monohydride cation	²Σ	C_∞v
80	AlH	aluminum monohydride	¹Σ	C_∞v
81	AlH^-	aluminum monohydride anion	²Π	C_∞v
82	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
83	ScH	Scandium monohydride	¹Σ	C_∞v
84	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
85	GaH	Gallium monohydride	¹Σ	C_∞v
86	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
87	BH₂	boron dihydride	²A₁	C_2v
88	BH₂^-	boron dihydride anion	³B₁	C_2v
89	BH₂^-	boron dihydride anion	¹A₁	C_2v
90	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
91	AlH₂	aluminum dihydride	²A₁	C_2v
92	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
93	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
94	BH₃	boron trihydride	¹A₁^'	D_3h
95	BH₃^-	boron trihydride anion	²A₂^"	D_3h
96	BH₃⁺	boron trihydride cation	²E^'	D_3h
97	BH₃⁺	boron trihydride cation	²B₂	C_2v
98	BH₃⁺	boron trihydride cation		C_2v
99	AlH₃	aluminum trihydride	¹A₁^'	D_3h
100	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
101	AlH₃^-	aluminum trihydride anion		C_3v
102	AlH₃⁺	aluminum trihydride cation	²E	D_3h
103	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
104	ScH₃	Scandium trihydride	¹A₁^'	D_3h
105	ScH₃	Scandium trihydride	¹A₁	C_3v
106	GaH₃	Gallium trihydride	¹A₁^'	D_3h
107	BH₄	borohydride	²B₂	C_2v
108	BH₄^-	borohydride anion	¹A₁	T_d
109	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
110	C	Carbon atom	³P₀	K_h
111	C	Carbon atom	³P₁	K_h
112	C^-	Carbon atom anion	⁴S	K_h
113	C^-	Carbon atom anion	²D	K_h
114	C⁺	Carbon atom cation	²P	K_h
115	Si	Silicon atom	³P	K_h
116	Si	Silicon atom	¹S	K_h
117	Si^-	Silicon atom anion	⁴S	K_h
118	Si⁺	Silicon atom cation	²P	K_h
119	Ge	Germanium atom	³P	K_h
120	Ge^-	Germanium anion	⁴S	K_h
121	Ge⁺	Germanium cation	²P	K_h
122	CH	Methylidyne	²Π_1/2	C_∞v
123	CH	Methylidyne	⁴Σ^-	C_∞v
124	CH^-	methylidyne anion	³Σ	C_∞v
125	CH⁺	Methylidyne cation	¹Σ	C_∞v
126	SiH	Silylidyne	²Π	C_∞v
127	SiH^-	silicon monohydride anion	³Σ	C_∞v
128	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
129	GeH	germylidene	²Π	C_∞v
130	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
131	CH₂	Methylene	³B₁	C_2v
132	CH₂	Methylene	³Σ_G	D_∞h
133	CH₂	Methylene	¹A₁	C_2v
134	CH₂^-	methylene anion	²B₁	C_2v
135	CH₂⁺	methylene cation	²A₁	C_2v
136	CH₂⁺	methylene cation	²Π	D_∞h
137	SiH₂	silicon dihydride	¹A₁	C_2v
138	SiH₂	silicon dihydride	³B₁	C_2v
139	SiH₂^-	silicon dihydride anion	²B₁	C_2v
140	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
141	GeH₂	germylene	¹A₁	C_2v
142	GeH₂^-	germylene anion	²B₁	C_2v
143	CH₃	Methyl radical	²A₁	D_3h
144	CH₃^-	methyl anion	¹A₁	C_3v
145	CH₃⁺	methyl cation	¹A₁^'	D_3h
146	SiH₃	Silyl radical	²A₁	C_3v
147	SiH₃^-	Silyl anion	¹A₁	C_3v
148	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
149	GeH₃	Germyl radical	²A₁	C_3v
150	GeH₃⁺	germyl cation	¹A₁^'	D_3h
151	CD₄	methane-d4	¹A₁	T_d
152	CH₂D₂	methane-d2	¹A₁	C_2v
153	CH₃D	methane-d	¹A₁	C_3v
154	CH₄	Methane	¹A₁	T_d
155	CH₄^-	Methane anion	²A₁	T_d
156	CH₄⁺	Methane cation	²B₁	C_2v
157	CH₄⁺	Methane cation	²T₂	T_d
158	CH₄⁺	Methane cation	²B₂	D_2d
159	CHD₃	methane-d3	¹A₁	C_3v
160	SiH₂D₂	silane-d2
161	SiH₄	Silane	¹A₁	T_d
162	GeH₄	Germane	¹A₁	T_d
163	SiH₅⁺	Silane, protonated
164	N	Nitrogen atom	⁴S	K_h
165	N^-	Nitrogen atom anion	³S	K_h
166	N⁺	Nitrogen atom cation	³P	K_h
167	P	Phosphorus atom	⁴S	K_h
168	P^-	Phosphorus atom anion	³P	K_h
169	P⁺	Phosphorus atom cation	³P	K_h
170	V	Vanadium atom	⁴F	K_h
171	V⁺	Vanadium atom cation	⁵D	K_h
172	As	Arsenic atomic	⁴S	K_h
173	As^-	Arsenic anion	³P	K_h
174	As⁺	Arsenic cation	³P	K_h
175	NH	Imidogen	³Σ^-	C_∞v
176	NH	Imidogen	¹Σ⁺	C_∞v
177	NH^-	Imidogen anion	²Π	C_∞v
178	NH⁺	imidogen cation	²Π	C_∞v
179	PH	phosphorus monohydride	³Σ^-	C_∞v
180	PH	phosphorus monohydride	¹Δ	C_∞v
181	PH^-	phosphorus monohydride anion	²Π	C_∞v
182	PH⁺	phosphorus monohydride cation	²Π	C_∞v
183	AsH	Arsenic monohydride	³Σ	C_∞v
184	AsH	Arsenic monohydride	¹Σ	C_∞v
185	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
186	ND₂	Amidogen-d2	²B₁	C_2v
187	NH₂	Amino radical	²B₁	C_2v
188	NH₂^-	amino anion	¹A₁	C_2v
189	NH₂⁺	Amino cation	³B₁	C_2v
190	NH₂⁺	Amino cation	¹A₁	C_2v
191	PH₂	Phosphino radical	²B₁	C_2v
192	PH₂^-	Phosphino anion	¹A₁	C_2v
193	PH₂⁺	Phosphino cation	¹A₁	C_2v
194	AsH₂	Arsenic dihydride	²A₁	C_2v
195	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
196	ND₃	Ammonia-d3	¹A₁	C_3v
197	NH₃	Ammonia	¹A₁	C_3v
198	NH₃^-	Ammonia anion	²A₁	C_3v
199	NH₃⁺	ammonia cation	²A₂^"	D_3h
200	PH₃	Phosphine	¹A₁	C_3v
201	PH₃⁺	Phosphine cation	²A₁	C_3v
202	AsH₃	Arsine	¹A₁	C_3v
203	AsH₃⁺	Arsine cation	²A₁	C_3v
204	AsH₄⁺	Arsonium
205	NH₄	Ammonium radical
206	NH₄⁺	ammonium cation	¹A₁	T_d
207	PH₄	Phosphoranyl radical
208	PH₄⁺	phosphonium cation
209	O	Oxygen atom	³S	K_h
210	O^-	Oxygen atom anion	²P	K_h
211	O⁺	Oxygen atom cation	⁴S	K_h
212	S	Sulfur atom	³P	K_h
213	S	Sulfur atom
214	S^-	Sulfur atom anion	²P	K_h
215	S⁺	Sulfur atom cation	⁴S	K_h
216	Se	Selenium atom	³P	K_h
217	Se^-	Selenium atom anion	²P	K_h
218	Se⁺	Selenium atom cation	⁴S	K_h
219	DO	Hydroxyl-d	²Π	C_∞v
220	OH	Hydroxyl radical	²Π	C_∞v
221	OH^-	hydroxide anion	¹Σ	C_∞v
222	OH⁺	hydoxyl cation	³Σ	C_∞v
223	OH⁺	hydoxyl cation	¹Σ	C_∞v
224	DS	Mercapto-d	²Π	C_∞v
225	HS	Mercapto radical	²Π	C_∞v
226	HS^-	mercapto anion	¹Σ	C_∞v
227	HS⁺	sulfur monohydride cation	³Σ	C_∞v
228	CrH	Chromium hydride	⁶Σ	C_∞v
229	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
230	HSe	Selenium monohydride	²Π	C_∞v
231	HSe^-	selenium monohydride anion	¹Σ	C_∞v
232	HSe⁺	selenium monohydride cation	³Σ	C_∞v
233	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
234	D₂O	Deuterium oxide	¹A₁	C_2v
235	H₂O	Water	¹A₁	C_2v
236	H₂O^-	water anion	²A₁	C_2v
237	H₂O^-	water anion	²A^'	C_s
238	H₂O⁺	water cation	²B₁	C_2v
239	HDO	Water-d1	¹A₁	C_2v
240	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
241	H₂S	Hydrogen sulfide	¹A₁	C_2v
242	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
243	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
244	H₂Se	Hydrogen selenide	¹A₁	C_2v
245	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
246	H₃O⁺	hydronium cation	¹A₁	C_3v
247	H₃S⁺	Sulfonium cation	¹A₁	C_3v
248	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
249	F	Fluorine atom	²P	K_h
250	F^-	Fluorine atom anion	¹S	K_h
251	F⁺	Fluorine atom cation	³S	K_h
252	F⁺	Fluorine atom cation	¹D	K_h
253	Cl	Chlorine atom	²P	K_h
254	Cl^-	Chlorine atom anion	¹S	K_h
255	Cl⁺	Chlorine atom cation	³P	K_h
256	Cl⁺	Chlorine atom cation	¹D	K_h
257	Br	Bromine atom	²P	K_h
258	Br^-	Bromine atom anion	¹S	K_h
259	Br⁺	Bromine atom cation	³P	K_h
260	DF	Hydrofluoric acid-d	¹Σ	C_∞v
261	HF	Hydrogen fluoride	¹Σ	C_∞v
262	HF^-	hydrogen fluoride anion	²Σ	C_∞v
263	HF⁺	hydrogen fluoride cation	²Π	C_∞v
264	DCl	Hydrochloric acid-d	¹Σ	C_∞v
265	HCl	Hydrogen chloride	¹Σ	C_∞v
266	HCl^-	hydrogen chloride anion	²Σ	C_∞v
267	HCl⁺	hydrogen chloride cation	²Π	C_∞v
268	HBr	hydrogen bromide	¹Σ	C_∞v
269	HBr^-	hydrogen bromide anion	²Σ	C_∞v
270	HBr⁺	hydrogen bromide cation	²Π	C_∞v
271	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
272	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
273	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
274	Ne	Neon atom	¹S	K_h
275	Ne	Neon atom
276	Ne^-	Neon atom anion	²S	K_h
277	Ne⁺	Neon atom cation	²P	K_h
278	Ar	Argon atom	¹S	K_h
279	Ar^-	Argon atom anion	²S	K_h
280	Ar⁺	Argon atom cation	²P	K_h
281	Kr	Krypton atom	¹S	K_h
282	Kr⁺	Krypton cation	²P	K_h
283	HeLi⁺	Helium Lithium cation
284	NeH	neon hydrogen	²Σ	C_∞v
285	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
286	ArH⁺	Argon hydride cation	¹Σ	C_∞v
287	KrH⁺	Protonated Krypton	¹Σ	C_∞v
288	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
289	Li₂	Lithium diatomic	¹Σ_g	D_∞v
290	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
291	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
292	NaLi	lithium sodium	¹Σ	C_∞v
293	NaLi^-	lithium sodium anion	²Σ	C_∞v
294	NaLi⁺	lithium sodium cation	²Σ	C_∞v
295	LiK	Lithium Potassium	¹Σ	C_∞v
296	Na₂	Sodium diatomic	¹Σ_g	D_∞h
297	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
298	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
299	NaK	Sodium Potassium	¹Σ	C_∞v
300	NaK⁺	Sodium Potassium diatomic cation		1
301	K₂	Potassium diatomic	¹Σ_g	D_∞h
302	LiBe	Lithium Beryllium	²Σ	C_∞v
303	LiMg	Lithium magnesium	²Σ	C_∞v
304	NaBe	Sodium Beryllium	²Σ	C_∞v
305	NaMg	Sodium Magnesium	²Σ	C_∞v
306	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
307	Be₂	Beryllium diatomic	³Π_g	D_∞h
308	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
309	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
310	BeMg	Beryllium Magnesium	¹Σ	C_∞v
311	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
312	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
313	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
314	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
315	LiB	Lithium boride	³Π	C_∞v
316	LiAl	Lithium Aluminum
317	NaAl	Sodium aluminum	¹Σ	C_∞v
318	BeB	Beryllium monoboride	²Π	C_∞v
319	B₂	Boron diatomic	³Σ_g	D_∞h
320	B₂	Boron diatomic	¹Σ_g	D_∞h
321	B₂	Boron diatomic	⁵Σ_u	D_∞h
322	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
323	B₂⁺	Boron diatomic cation	²Π	D_∞h
324	BAl	Boron Aluminum	³Σ	C_∞v
325	Al₂	Aluminum diatomic	³Σ_g	D_∞h
326	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
327	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
328	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
329	BGa	Boron Gallium	³Σ	C_∞v
330	AlGa	Aluminum Gallium	³Σ	C_∞v
331	AlGa	Aluminum Gallium	¹Σ	C_∞v
332	Ga₂	Gallium diatomic	³P_iu
333	HBBH	Diborane(2)	³Σ_G	D_∞h
334	LiBH₄	Lithium borohydride	¹A₁	C_3v
335	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
336	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
337	B₂H₆	Diborane	¹A_g	D_2h
338	B₂H₆⁺	Diborane cation
339	Al₂H₆	dialane	¹A_G	D_2h
340	Ga₂H₆	digallane	¹A_G	D_2h
341	LiC	Lithium Carbide	⁴Σ	C_∞v
342	BeC	Beryllium Carbide	³Σ^-	C_∞v
343	BeC	Beryllium Carbide
344	CaC	Calcium monocarbide
345	BC	boron monocarbide	⁴Σ^-	C_∞v
346	BC	boron monocarbide	²Π	C_∞v
347	BC^-	boron monocarbide anion	³Π_u	C_∞v
348	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
349	BC⁺	boron monocarbide cation	³Σ	C_∞v
350	BC⁺	boron monocarbide cation	¹Σ	C_∞v
351	AlC	Aluminum carbide	⁴Σ	C_∞v
352	BSi	Boron silicide	⁴Σ	C_∞v
353	BSi	Boron silicide	²Σ	C_∞v
354	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
355	C₂	Carbon diatomic	³Π_u	D_∞h
356	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
357	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
358	C₂⁺	carbon diatomic cation	²Π	D_∞h
359	SiC	silicon monocarbide	³Σ	C_∞v
360	SiC	silicon monocarbide	¹Σ	C_∞v
361	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
362	SiC⁺	silicon monocarbide cation	²Π	C_∞v
363	Si₂	Silicon diatomic	³Σ_g	D_∞h
364	Si₂	Silicon diatomic	¹Σ_g	D_∞h
365	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
366	Si₂⁺	silcon diatomic cation	²Π	D_∞h
367	GeC	Germanium monocarbide	¹Σ	C_∞v
368	GeC	Germanium monocarbide
369	SiGe	Silicon Germanium
370	Ge₂	Germanium diatomic	³Σ_g	D_∞h
371	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
372	C₂H	Ethynyl radical	²Σ	C_∞v
373	C₂H	Ethynyl radical
374	C₂H^-	Ethynyl anion	¹Σ	C_∞v
375	C₂H⁺	Ethynyl cation	³Π	C_∞v
376	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
377	ZnCH₂	Zinc methylene	³B₁	C_2v
378	ZnCH₂	Zinc methylene	¹A₁	C_2v
379	ZnCH₂	Zinc methylene	¹A^'	C_s
380	C₂H₂	Acetylene	¹Σ_g	D_∞h
381	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
382	C₂H₂⁺	acetylene cation
383	CCH₂	vinylidene	¹A₁	C_2v
384	CCH₂	vinylidene	³B₂	C_2v
385	H₂CC^-	vinylidene anion
386	HCCH^-	acetylene anion
387	HCCH^-	acetylene anion
388	Si₂H₂	disilyne
389	Si₂H₂	disilyne
390	Si₂H₂	disilyne
391	Si₂H₂	disilyne
392	CH₃Li	methyl lithium	¹A₁	C_3v
393	ZnCH₃	Zinc monomethyl	²A₁	C_3v
394	CH₂BH	methyleneborane	¹A₁	C_2v
395	C₂H₃	vinyl	²A^'	C_s
396	C₂H₃^-	vinyl anion	¹A^'	C_s
397	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
398	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
399	C₂H₄	Ethylene	¹A_g	D_2h
400	C₂H₄^-	Ethylene anion	²B_2g	D_2h
401	C₂H₄^-	Ethylene anion	²A_g	C_2h
402	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
403	C₂H₄⁺	Ethylene cation	²B₃	D₂
404	CH₃CH	methylmethylene	³A^"	C_s
405	CH₂SiH₂	silaethylene	¹A₁	C_2v
406	Si₂H₄	Disilene
407	Si₂H₄	Disilene
408	Si₂H₄	Disilene
409	CH₃BH₂	methylborane	¹A^'	C_s
410	C₂H₅	Ethyl radical	²A^'	C_s
411	C₂H₅^-	Ethyl anion	¹A^'	C_s
412	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
413	C₂H₆	Ethane	¹A_1g	D_3d
414	C₂H₆	Ethane	¹A₁^'	D_3h
415	C₂H₆⁺	ethane cation	²B_g	C_2h
416	C₂H₆⁺	ethane cation	²A_g	C_i
417	CH₃SiH₃	methyl silane	¹A₁	C₃
418	Si₂H₆	disilane	¹E_u	D_3d
419	GeH₃CH₃	methyl germane	¹A₁	C_3v
420	C₂H₇⁺	Ethane, protonated	¹A	C₂
421	LiN	Lithium Nitride	³Σ	C_∞v
422	LiN	Lithium Nitride	¹Σ	C_∞v
423	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
424	LiP	Lithium monophosphide
425	LiP	Lithium monophosphide
426	BeN	Beryllium mononitride	⁴Σ	C_∞v
427	BeN	Beryllium mononitride	²Π	C_∞v
428	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
429	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
430	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
431	MgN	Magnesium Nitride
432	MgN	Magnesium Nitride
433	BN^-	boron nitride anion	²Σ	C_∞v
434	AlN^-	aluminum mononitride anion	²Σ	C_∞v
435	AlN⁺	aluminum mononitride cation	²Π	C_∞v
436	BP	Boron monophosphide	³Π	C_∞v
437	BP	Boron monophosphide	¹Σ	C_∞v
438	AlP	Aluminum monophosphide	³Σ	C_∞v
439	AlP	Aluminum monophosphide	³Π	C_∞v
440	AlP	Aluminum monophosphide	¹Σ	C_∞v
441	GaN	Gallium mononitride	³Π	C_∞v
442	GaN	Gallium mononitride	¹Σ	C_∞v
443	GaP	Gallium monophosphide	³Σ	C_∞v
444	GaP	Gallium monophosphide	¹Σ	C_∞v
445	GaAs	Gallium arsenide	³Π
446	GaAs	Gallium arsenide	¹Σ
447	BN	boron nitride	³Π	C_∞v
448	BN	boron nitride	¹Σ	C_∞v
449	BN⁺	boron nitride cation	²Π	C_∞v
450	AlN	Aluminum nitride	¹Σ	C_∞v
451	CN	Cyano radical	²Σ	C_∞v
452	CN^-	cyanide anion	¹Σ	C_∞v
453	CN⁺	Cyano cation	¹Σ	C_∞v
454	CP	Carbon monophosphide	²Σ	C_∞v
455	CP^-	carbon monophosphide anion	¹Σ	C_∞v
456	CP⁺	carbon monophosphide cation	³Σ	C_∞v
457	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
458	SiN	Silicon nitride	²Σ	C_∞v
459	SiN^-	silicon mononitride anion	¹Σ	C_∞v
460	SiN⁺	silicon mononitride cation	³Π	C_∞v
461	SiP	Silicon monophosphide	²Π	C_∞v
462	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
463	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
464	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
465	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
466	N₂	Nitrogen diatomic
467	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
468	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
469	PN	Phosphorus mononitride	¹Σ	C_∞v
470	PN^-	phosphorus nitride anion	²Π	C_∞v
471	PN⁺	phosphorus nitride cation	²Π	C_∞v
472	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
473	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
474	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
475	AsN	Arsenic mononitride	¹Σ	C_∞v
476	AsP	Arsenic monophosphide	¹Σ	C_∞v
477	As₂	Arsenic diatomic	¹Σ_g	D_∞h
478	HNB	hydrogen nitrogen boron	²Σ	C_∞v
479	HCN	Hydrogen cyanide	¹Σ	C_∞v
480	HCN^-	Hydrogen cyanide anion	²A^'	C_s
481	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
482	HNC⁺	hydrogen isocyanide cation
483	HCP	Phosphaethyne	¹Σ	C_∞v
484	HCP⁺	Phosphaethyne cation
485	NNH	Dinitrogen monohydride	²A^'	C_s
486	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
487	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
488	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
489	LiNH₂	lithium amide
490	HBNH	Boranimine	¹Σ	C_∞v
491	CNH₂	Aminomethylidyne radical	²B₂	C_2v
492	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
493	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
494	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
495	HCNH	methyleneazane	²A^'	CS cis
496	HCNH	methyleneazane	²A^'	CS trans
497	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
498	H₂NN	Isodiazene
499	N₂H₂	(E)-diazene	¹A_g	C_2h
500	N₂H₂	(Z)-Diazene	¹A₁	C_2v

count

Species

Name

State

Conformation

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 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

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

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium 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

CaH₂

Calcium Hydride

¹A₁

C_2v

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

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃^-

boron trihydride anion

²A₂^"

D_3h

BH₃⁺

boron trihydride cation

²E^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

100

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

101

AlH₃^-

aluminum trihydride anion

C_3v

102

AlH₃⁺

aluminum trihydride cation

²E

D_3h

103

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

104

ScH₃

Scandium trihydride

¹A₁^'

D_3h

105

ScH₃

Scandium trihydride

¹A₁

C_3v

106

GaH₃

Gallium trihydride

¹A₁^'

D_3h

107

BH₄

borohydride

²B₂

C_2v

108

BH₄^-

borohydride anion

¹A₁

T_d

109

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

110

Carbon atom

³P₀

K_h

111

Carbon atom

³P₁

K_h

112

C^-

Carbon atom anion

⁴S

K_h

113

C^-

Carbon atom anion

²D

K_h

114

C⁺

Carbon atom cation

²P

K_h

115

Silicon atom

³P

K_h

116

Silicon atom

¹S

K_h

117

Si^-

Silicon atom anion

⁴S

K_h

118

Si⁺

Silicon atom cation

²P

K_h

119

Germanium atom

³P

K_h

120

Ge^-

Germanium anion

⁴S

K_h

121

Ge⁺

Germanium cation

²P

K_h

122

Methylidyne

²Π_1/2

C_∞v

123

Methylidyne

⁴Σ^-

C_∞v

124

CH^-

methylidyne anion

³Σ

C_∞v

125

CH⁺

Methylidyne cation

¹Σ

C_∞v

126

SiH

Silylidyne

²Π

C_∞v

127

SiH^-

silicon monohydride anion

³Σ

C_∞v

128

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

129

GeH

germylidene

²Π

C_∞v

130

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

131

CH₂

Methylene

³B₁

C_2v

132

CH₂

Methylene

³Σ_G

D_∞h

133

CH₂

Methylene

¹A₁

C_2v

134

CH₂^-

methylene anion

²B₁

C_2v

135

CH₂⁺

methylene cation

²A₁

C_2v

136

CH₂⁺

methylene cation

²Π

D_∞h

137

SiH₂

silicon dihydride

¹A₁

C_2v

138

SiH₂

silicon dihydride

³B₁

C_2v

139

SiH₂^-

silicon dihydride anion

²B₁

C_2v

140

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

141

GeH₂

germylene

¹A₁

C_2v

142

GeH₂^-

germylene anion

²B₁

C_2v

143

CH₃

Methyl radical

²A₁

D_3h

144

CH₃^-

methyl anion

¹A₁

C_3v

145

CH₃⁺

methyl cation

¹A₁^'

D_3h

146

SiH₃

Silyl radical

²A₁

C_3v

147

SiH₃^-

Silyl anion

¹A₁

C_3v

148

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

149

GeH₃

Germyl radical

²A₁

C_3v

150

GeH₃⁺

germyl cation

¹A₁^'

D_3h

151

CD₄

methane-d4

¹A₁

T_d

152

CH₂D₂

methane-d2

¹A₁

C_2v

153

CH₃D

methane-d

¹A₁

C_3v

154

CH₄

Methane

¹A₁

T_d

155

CH₄^-

Methane anion

²A₁

T_d

156

CH₄⁺

Methane cation

²B₁

C_2v

157

CH₄⁺

Methane cation

²T₂

T_d

158

CH₄⁺

Methane cation

²B₂

D_2d

159

CHD₃

methane-d3

¹A₁

C_3v

160

SiH₂D₂

silane-d2

161

SiH₄

Silane

¹A₁

T_d

162

GeH₄

Germane

¹A₁

T_d

163

SiH₅⁺

Silane, protonated

164

Nitrogen atom

⁴S

K_h

165

N^-

Nitrogen atom anion

³S

K_h

166

N⁺

Nitrogen atom cation

³P

K_h

167

Phosphorus atom

⁴S

K_h

168

P^-

Phosphorus atom anion

³P

K_h

169

P⁺

Phosphorus atom cation

³P

K_h

170

Vanadium atom

⁴F

K_h

171

V⁺

Vanadium atom cation

⁵D

K_h

172

Arsenic atomic

⁴S

K_h

173

As^-

Arsenic anion

³P

K_h

174

As⁺

Arsenic cation

³P

K_h

175

Imidogen

³Σ^-

C_∞v

176

Imidogen

¹Σ⁺

C_∞v

177

NH^-

Imidogen anion

²Π

C_∞v

178

NH⁺

imidogen cation

²Π

C_∞v

179

phosphorus monohydride

³Σ^-

C_∞v

180

phosphorus monohydride

¹Δ

C_∞v

181

PH^-

phosphorus monohydride anion

²Π

C_∞v

182

PH⁺

phosphorus monohydride cation

²Π

C_∞v

183

AsH

Arsenic monohydride

³Σ

C_∞v

184

AsH

Arsenic monohydride

¹Σ

C_∞v

185

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

186

ND₂

Amidogen-d2

²B₁

C_2v

187

NH₂

Amino radical

²B₁

C_2v

188

NH₂^-

amino anion

¹A₁

C_2v

189

NH₂⁺

Amino cation

³B₁

C_2v

190

NH₂⁺

Amino cation

¹A₁

C_2v

191

PH₂

Phosphino radical

²B₁

C_2v

192

PH₂^-

Phosphino anion

¹A₁

C_2v

193

PH₂⁺

Phosphino cation

¹A₁

C_2v

194

AsH₂

Arsenic dihydride

²A₁

C_2v

195

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

196

ND₃

Ammonia-d3

¹A₁

C_3v

197

NH₃

Ammonia

¹A₁

C_3v

198

NH₃^-

Ammonia anion

²A₁

C_3v

199

NH₃⁺

ammonia cation

²A₂^"

D_3h

200

PH₃

Phosphine

¹A₁

C_3v

201

PH₃⁺

Phosphine cation

²A₁

C_3v

202

AsH₃

Arsine

¹A₁

C_3v

203

AsH₃⁺

Arsine cation

²A₁

C_3v

204

AsH₄⁺

Arsonium

205

NH₄

Ammonium radical

206

NH₄⁺

ammonium cation

¹A₁

T_d

207

PH₄

Phosphoranyl radical

208

PH₄⁺

phosphonium cation

209

Oxygen atom

³S

K_h

210

O^-

Oxygen atom anion

²P

K_h

211

O⁺

Oxygen atom cation

⁴S

K_h

212

Sulfur atom

³P

K_h

213

Sulfur atom

214

S^-

Sulfur atom anion

²P

K_h

215

S⁺

Sulfur atom cation

⁴S

K_h

216

Selenium atom

³P

K_h

217

Se^-

Selenium atom anion

²P

K_h

218

Se⁺

Selenium atom cation

⁴S

K_h

219

Hydroxyl-d

²Π

C_∞v

220

Hydroxyl radical

²Π

C_∞v

221

OH^-

hydroxide anion

¹Σ

C_∞v

222

OH⁺

hydoxyl cation

³Σ

C_∞v

223

OH⁺

hydoxyl cation

¹Σ

C_∞v

224

Mercapto-d

²Π

C_∞v

225

Mercapto radical

²Π

C_∞v

226

HS^-

mercapto anion

¹Σ

C_∞v

227

HS⁺

sulfur monohydride cation

³Σ

C_∞v

228

CrH

Chromium hydride

⁶Σ

C_∞v

229

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

230

HSe

Selenium monohydride

²Π

C_∞v

231

HSe^-

selenium monohydride anion

¹Σ

C_∞v

232

HSe⁺

selenium monohydride cation

³Σ

C_∞v

233

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

234

D₂O

Deuterium oxide

¹A₁

C_2v

235

H₂O

Water

¹A₁

C_2v

236

H₂O^-

water anion

²A₁

C_2v

237

H₂O^-

water anion

²A^'

C_s

238

H₂O⁺

water cation

²B₁

C_2v

239

HDO

Water-d1

¹A₁

C_2v

240

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

241

H₂S

Hydrogen sulfide

¹A₁

C_2v

242

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

243

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

244

H₂Se

Hydrogen selenide

¹A₁

C_2v

245

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

246

H₃O⁺

hydronium cation

¹A₁

C_3v

247

H₃S⁺

Sulfonium cation

¹A₁

C_3v

248

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

249

Fluorine atom

²P

K_h

250

F^-

Fluorine atom anion

¹S

K_h

251

F⁺

Fluorine atom cation

³S

K_h

252

F⁺

Fluorine atom cation

¹D

K_h

253

Chlorine atom

²P

K_h

254

Cl^-

Chlorine atom anion

¹S

K_h

255

Cl⁺

Chlorine atom cation

³P

K_h

256

Cl⁺

Chlorine atom cation

¹D

K_h

257

Bromine atom

²P

K_h

258

Br^-

Bromine atom anion

¹S

K_h

259

Br⁺

Bromine atom cation

³P

K_h

260

Hydrofluoric acid-d

¹Σ

C_∞v

261

Hydrogen fluoride

¹Σ

C_∞v

262

HF^-

hydrogen fluoride anion

²Σ

C_∞v

263

HF⁺

hydrogen fluoride cation

²Π

C_∞v

264

DCl

Hydrochloric acid-d

¹Σ

C_∞v

265

HCl

Hydrogen chloride

¹Σ

C_∞v

266

HCl^-

hydrogen chloride anion

²Σ

C_∞v

267

HCl⁺

hydrogen chloride cation

²Π

C_∞v

268

HBr

hydrogen bromide

¹Σ

C_∞v

269

HBr^-

hydrogen bromide anion

²Σ

C_∞v

270

HBr⁺

hydrogen bromide cation

²Π

C_∞v

271

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

272

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

273

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

274

Neon atom

¹S

K_h

275

Neon atom

276

Ne^-

Neon atom anion

²S

K_h

277

Ne⁺

Neon atom cation

²P

K_h

278

Argon atom

¹S

K_h

279

Ar^-

Argon atom anion

²S

K_h

280

Ar⁺

Argon atom cation

²P

K_h

281

Krypton atom

¹S

K_h

282

Kr⁺

Krypton cation

²P

K_h

283

HeLi⁺

Helium Lithium cation

284

NeH

neon hydrogen

²Σ

C_∞v

285

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

286

ArH⁺

Argon hydride cation

¹Σ

C_∞v

287

KrH⁺

Protonated Krypton

¹Σ

C_∞v

288

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

289

Li₂

Lithium diatomic

¹Σ_g

D_∞v

290

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

291

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

292

NaLi

lithium sodium

¹Σ

C_∞v

293

NaLi^-

lithium sodium anion

²Σ

C_∞v

294

NaLi⁺

lithium sodium cation

²Σ

C_∞v

295

LiK

Lithium Potassium

¹Σ

C_∞v

296

Na₂

Sodium diatomic

¹Σ_g

D_∞h

297

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

298

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

299

NaK

Sodium Potassium

¹Σ

C_∞v

300

NaK⁺

Sodium Potassium diatomic cation

301

K₂

Potassium diatomic

¹Σ_g

D_∞h

302

LiBe

Lithium Beryllium

²Σ

C_∞v

303

LiMg

Lithium magnesium

²Σ

C_∞v

304

NaBe

Sodium Beryllium

²Σ

C_∞v

305

NaMg

Sodium Magnesium

²Σ

C_∞v

306

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

307

Be₂

Beryllium diatomic

³Π_g

D_∞h

308

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

309

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

310

BeMg

Beryllium Magnesium

¹Σ

C_∞v

311

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

312

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

313

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

314

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

315

LiB

Lithium boride

³Π

C_∞v

316

LiAl

Lithium Aluminum

317

NaAl

Sodium aluminum

¹Σ

C_∞v

318

BeB

Beryllium monoboride

²Π

C_∞v

319

B₂

Boron diatomic

³Σ_g

D_∞h

320

B₂

Boron diatomic

¹Σ_g

D_∞h

321

B₂

Boron diatomic

⁵Σ_u

D_∞h

322

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

323

B₂⁺

Boron diatomic cation

²Π

D_∞h

324

BAl

Boron Aluminum

³Σ

C_∞v

325

Al₂

Aluminum diatomic

³Σ_g

D_∞h

326

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

327

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

328

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

329

BGa

Boron Gallium

³Σ

C_∞v

330

AlGa

Aluminum Gallium

³Σ

C_∞v

331

AlGa

Aluminum Gallium

¹Σ

C_∞v

332

Ga₂

Gallium diatomic

³P_iu

333

HBBH

Diborane(2)

³Σ_G

D_∞h

334

LiBH₄

Lithium borohydride

¹A₁

C_3v

335

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

336

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

337

B₂H₆

Diborane

¹A_g

D_2h

338

B₂H₆⁺

Diborane cation

339

Al₂H₆

dialane

¹A_G

D_2h

340

Ga₂H₆

digallane

¹A_G

D_2h

341

LiC

Lithium Carbide

⁴Σ

C_∞v

342

BeC

Beryllium Carbide

³Σ^-

C_∞v

343

BeC

Beryllium Carbide

344

CaC

Calcium monocarbide

345

boron monocarbide

⁴Σ^-

C_∞v

346

boron monocarbide

²Π

C_∞v

347

BC^-

boron monocarbide anion

³Π_u

C_∞v

348

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

349

BC⁺

boron monocarbide cation

³Σ

C_∞v

350

BC⁺

boron monocarbide cation

¹Σ

C_∞v

351

AlC

Aluminum carbide

⁴Σ

C_∞v

352

BSi

Boron silicide

⁴Σ

C_∞v

353

BSi

Boron silicide

²Σ

C_∞v

354

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

355

C₂

Carbon diatomic

³Π_u

D_∞h

356

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

357

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

358

C₂⁺

carbon diatomic cation

²Π

D_∞h

359

SiC

silicon monocarbide

³Σ

C_∞v

360

SiC

silicon monocarbide

¹Σ

C_∞v

361

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

362

SiC⁺

silicon monocarbide cation

²Π

C_∞v

363

Si₂

Silicon diatomic

³Σ_g

D_∞h

364

Si₂

Silicon diatomic

¹Σ_g

D_∞h

365

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

366

Si₂⁺

silcon diatomic cation

²Π

D_∞h

367

GeC

Germanium monocarbide

¹Σ

C_∞v

368

GeC

Germanium monocarbide

369

SiGe

Silicon Germanium

370

Ge₂

Germanium diatomic

³Σ_g

D_∞h

371

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

372

C₂H

Ethynyl radical

²Σ

C_∞v

373

C₂H

Ethynyl radical

374

C₂H^-

Ethynyl anion

¹Σ

C_∞v

375

C₂H⁺

Ethynyl cation

³Π

C_∞v

376

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

377

ZnCH₂

Zinc methylene

³B₁

C_2v

378

ZnCH₂

Zinc methylene

¹A₁

C_2v

379

ZnCH₂

Zinc methylene

¹A^'

C_s

380

C₂H₂

Acetylene

¹Σ_g

D_∞h

381

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

382

C₂H₂⁺

acetylene cation

383

CCH₂

vinylidene

¹A₁

C_2v

384

CCH₂

vinylidene

³B₂

C_2v

385

H₂CC^-

vinylidene anion

386

HCCH^-

acetylene anion

387

HCCH^-

acetylene anion

388

Si₂H₂

disilyne

389

Si₂H₂

disilyne

390

Si₂H₂

disilyne

391

Si₂H₂

disilyne

392

CH₃Li

methyl lithium

¹A₁

C_3v

393

ZnCH₃

Zinc monomethyl

²A₁

C_3v

394

CH₂BH

methyleneborane

¹A₁

C_2v

395

C₂H₃

vinyl

²A^'

C_s

396

C₂H₃^-

vinyl anion

¹A^'

C_s

397

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

398

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

399

C₂H₄

Ethylene

¹A_g

D_2h

400

C₂H₄^-

Ethylene anion

²B_2g

D_2h

401

C₂H₄^-

Ethylene anion

²A_g

C_2h

402

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

403

C₂H₄⁺

Ethylene cation

²B₃

D₂

404

CH₃CH

methylmethylene

³A^"

C_s

405

CH₂SiH₂

silaethylene

¹A₁

C_2v

406

Si₂H₄

Disilene

407

Si₂H₄

Disilene

408

Si₂H₄

Disilene

409

CH₃BH₂

methylborane

¹A^'

C_s

410

C₂H₅

Ethyl radical

²A^'

C_s

411

C₂H₅^-

Ethyl anion

¹A^'

C_s

412

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

413

C₂H₆

Ethane

¹A_1g

D_3d

414

C₂H₆

Ethane

¹A₁^'

D_3h

415

C₂H₆⁺

ethane cation

²B_g

C_2h

416

C₂H₆⁺

ethane cation

²A_g

C_i

417

CH₃SiH₃

methyl silane

¹A₁

C₃

418

Si₂H₆

disilane

¹E_u

D_3d

419

GeH₃CH₃

methyl germane

¹A₁

C_3v

420

C₂H₇⁺

Ethane, protonated

¹A

C₂

421

LiN

Lithium Nitride

³Σ

C_∞v

422

LiN

Lithium Nitride

¹Σ

C_∞v

423

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

424

LiP

Lithium monophosphide

425

LiP

Lithium monophosphide

426

BeN

Beryllium mononitride

⁴Σ

C_∞v

427

BeN

Beryllium mononitride

²Π

C_∞v

428

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

429

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

430

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

431

MgN

Magnesium Nitride

432

MgN

Magnesium Nitride

433

BN^-

boron nitride anion

²Σ

C_∞v

434

AlN^-

aluminum mononitride anion

²Σ

C_∞v

435

AlN⁺

aluminum mononitride cation

²Π

C_∞v

436

Boron monophosphide

³Π

C_∞v

437

Boron monophosphide

¹Σ

C_∞v

438

AlP

Aluminum monophosphide

³Σ

C_∞v

439

AlP

Aluminum monophosphide

³Π

C_∞v

440

AlP

Aluminum monophosphide

¹Σ

C_∞v

441

GaN

Gallium mononitride

³Π

C_∞v

442

GaN

Gallium mononitride

¹Σ

C_∞v

443

GaP

Gallium monophosphide

³Σ

C_∞v

444

GaP

Gallium monophosphide

¹Σ

C_∞v

445

GaAs

Gallium arsenide

³Π

446

GaAs

Gallium arsenide

¹Σ

447

boron nitride

³Π

C_∞v

448

boron nitride

¹Σ

C_∞v

449

BN⁺

boron nitride cation

²Π

C_∞v

450

AlN

Aluminum nitride

¹Σ

C_∞v

451

Cyano radical

²Σ

C_∞v

452

CN^-

cyanide anion

¹Σ

C_∞v

453

CN⁺

Cyano cation

¹Σ

C_∞v

454

Carbon monophosphide

²Σ

C_∞v

455

CP^-

carbon monophosphide anion

¹Σ

C_∞v

456

CP⁺

carbon monophosphide cation

³Σ

C_∞v

457

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

458

SiN

Silicon nitride

²Σ

C_∞v

459

SiN^-

silicon mononitride anion

¹Σ

C_∞v

460

SiN⁺

silicon mononitride cation

³Π

C_∞v

461

SiP

Silicon monophosphide

²Π

C_∞v

462

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

463

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

464

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

465

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

466

N₂

Nitrogen diatomic

467

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

468

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

469

Phosphorus mononitride

¹Σ

C_∞v

470

PN^-

phosphorus nitride anion

²Π

C_∞v

471

PN⁺

phosphorus nitride cation

²Π

C_∞v

472

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

473

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

474

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

475

AsN

Arsenic mononitride

¹Σ

C_∞v

476

AsP

Arsenic monophosphide

¹Σ

C_∞v

477

As₂

Arsenic diatomic

¹Σ_g

D_∞h

478

HNB

hydrogen nitrogen boron

²Σ

C_∞v

479

HCN

Hydrogen cyanide

¹Σ

C_∞v

480

HCN^-

Hydrogen cyanide anion

²A^'

C_s

481

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

482

HNC⁺

hydrogen isocyanide cation

483

HCP

Phosphaethyne

¹Σ

C_∞v

484

HCP⁺

Phosphaethyne cation

485

NNH

Dinitrogen monohydride

²A^'

C_s

486

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

487

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

488

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

489

LiNH₂

lithium amide

490

HBNH

Boranimine

¹Σ

C_∞v

491

CNH₂

Aminomethylidyne radical

²B₂

C_2v

492

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

493

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

494

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

495

HCNH

methyleneazane

²A^'

CS cis

496

HCNH

methyleneazane

²A^'

CS trans

497

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

498

H₂NN

Isodiazene

499

N₂H₂

(E)-diazene

¹A_g

C_2h

500

N₂H₂

(Z)-Diazene

¹A₁

C_2v

501

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

502

CH₂NH

Methanimine

¹A^'

C_s

503

CH₂NH⁺

Methanimine cation

504

CHNH₂

aminomethylene

505

CHNH₂⁺

Aminocarbene cation

506

CH₂PH

Phosphaethene

¹A^'

C_s

507

BH₂NH₂

Boranamine

508

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

509

N₂H₄

Hydrazine

¹A

C₂

510

N₂H₄⁺

hydrazine cation

²A_G

C_2h

511

P₂H₄

Diphosphine

¹A

C₂

512

CH₃NH₂

methyl amine

¹A^'

C_s

513

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

514

CH₃PH₂

Methyl phosphine

¹A^'

C_s

515

SiH₃NH₂

Silane, amino

516

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

517

BH₃PH₃

borane phosphine

518

BH₃NH₃

borane ammonia

¹A₁

C_3v

519

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

520

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

521

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

522

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

523

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

524

N₂H₇⁺

ammonia ammonium dimer

525

LiO

lithium oxide

²Σ

C_∞v

526

LiO^-

lithium oxide anion

¹Σ

C_∞v

527

LiO^-

lithium oxide anion

³Σ

C_∞v

528

LiO⁺

lithium oxide cation

³Σ

C_∞v

529

LiO⁺

lithium oxide cation

¹Σ

C_∞v

530

LiS

Lithium monosulfide

²Π

C_∞v

531

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

532

NaO

sodium monoxide

²Σ

C_∞v

533

NaO^-

sodium oxide anion

¹Σ

C_∞v

534

NaO⁺

sodium oxide cation

³Σ

C_∞v

535

Potassium monoxide

²Σ

C_∞v

536

KO⁺

Potassium monoxide cation

³Σ

C_∞v

537

NaS

Sodium sulfide

²Π

C_∞v

538

LiSe

Lithium monoselenide

539

BeO

beryllium oxide

¹Σ

C_∞v

540

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

541

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

542

BeS

beryllium sulfide

¹Σ

C_∞v

543

MgO

magnesium oxide

¹Σ⁺

C_∞v

544

MgO^-

magnesium oxide anion

²Σ

C_∞v

545

MgO⁺

magnesium oxide cation

²Π

C_∞v

546

CaO

Calcium monoxide

¹Σ

C_∞v

547

MgS

magnesium sulfide

¹Σ

C_∞v

548

MgS^-

magnesium sulfide anion

²Σ

C_∞v

549

MgS⁺

magnesium sulfide cation

²Π

C_∞v

550

CaS

Calcium sulfide

¹Σ

C_∞v

551

ZnO

zinc monoxide

¹Σ

C_∞v

552

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

553

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

554

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

555

boron monoxide

²Σ

C_∞v

556

BO^-

boron monoxide anion

¹Σ

C_∞v

557

AlO

Aluminum monoxide

²Σ

C_∞v

558

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

559

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

560

boron sulfide

²Σ

C_∞v

561

BS^-

boron monosulfide anion

¹Σ

C_∞v

562

BS⁺

boron monosulfide cation

¹Σ

C_∞v

563

AlS

Aluminum sulfide

²Σ

C_∞v

564

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

565

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

566

ScO

Scandium monoxide

²Σ

C_∞v

567

GaO

Gallium monoxide

²Σ

C_∞v

568

GaS

Gallium monosulfide

569

BO⁺

boron monoxide cation

¹Σ

C_∞v

570

Carbon monoxide

¹Σ

C_∞v

571

Carbon monoxide

³Π

C_∞v

572

CO^-

carbon monoxide anion

²Π

C_∞v

573

CO⁺

carbon monoxide cation

²Σ

C_∞v

574

carbon monosulfide

¹Σ

C_∞v

575

CS^-

carbon monosulfide anion

²Π

C_∞v

576

CS⁺

carbon monosulfide cation

²Σ

C_∞v

577

SiO

Silicon monoxide

¹Σ

C_∞v

578

SiO^-

silicon monoxide anion

²Π

C_∞v

579

SiO⁺

silicon monoxide cation

²Σ

C_∞v

580

SiS

silicon monosulfide

¹Σ

C_∞v

581

SiS^-

silicon monosulfide anion

²Π

C_∞v

582

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

583

TiO

Titanium monoxide

³Δ

C_∞v

584

CSe

Carbon monoselenide

¹Σ

C_∞v

585

CSe^-

Carbon monoselenide anion

²Π

C_∞v

586

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

587

GeO

Germanium monoxide

¹Σ

C_∞v

588

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

589

GeS

Germanium monosulfide

¹Σ

C_∞v

590

SiSe

Silicon Monoselenide

591

SiSe⁺

Silicon Monoselenide cation

592

GeSe

Germanium monoselenide

593

Nitric oxide

²Π

C_∞v

594

NO^-

nitric oxide anion

³Σ

C_∞v

595

NO^-

nitric oxide anion

¹Δ

C_∞v

596

NO⁺

nitric oxide cation

¹Σ

C_∞v

597

Mononitrogen monosulfide

²Π

C_∞v

598

NS^-

nitrogen sulfide anion

³Σ

C_∞v

599

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

600

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

601

Phosphorus monoxide

²Π

C_∞v

602

PO^-

phosphorus monoxide anion

³Σ

C_∞v

603

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

604

phosphorus sulfide

²Σ

C_∞v

605

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

606

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

607

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

608

Vanadium monoxide

⁴Σ^-

609

AsO

Arsenic monoxide

²Π

C_∞v

610

NSe

Nitrogen monoselenide

²Π

C_∞v

611

AsS

Arsenic monosulfide

²Π

C_∞v

612

PSe

Phosphorus monoselenide

²Π

C_∞v

613

AsSe

Arsenic monoselenide

²Π

C_∞v

614

O₂

Oxygen diatomic

³Σ_g

D_∞h

615

O₂

Oxygen diatomic

¹Δ_g

D_∞h

616

O₂^-

oxygen diatomic anion

²Π

D_∞h

617

O₂^--

dioxygen dianion

618

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

619

Sulfur monoxide

³Σ

C_∞v

620

Sulfur monoxide

¹Σ

C_∞v

621

SO^-

sulfur monoxide anion

²Π

C_∞v

622

SO⁺

sulfur monoxide cation

²Π

C_∞v

623

S₂

Sulfur diatomic

³Σ_g

D_∞h

624

S₂

Sulfur diatomic

¹Σ

D_∞h

625

S₂^-

sulfur diatomic anion

²Π

D_∞h

626

S₂⁺

sulfur diatomic cation

²Π

D_∞h

627

SeO

Selenium monoxide

³Σ

C_∞v

628

SeO

Selenium monoxide

¹?

C_∞v

629

SeO^-

selenium monoxide anion

²Π

C_∞v

630

SeO⁺

selenium monoxide cation

²Π

C_∞v

631

SeS^-

selenium monosulfide anion

²Π

C_∞v

632

SeS⁺

selenium monosulfide cation

²Π

C_∞v

633

Se₂

Selenium diatomic

³Σ_g

D_∞h

634

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

635

Se₂^-

selenium diatomic anion

²Π

D_∞h

636

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

637

LiOH

lithium hydroxide

¹Σ

C_∞v

638

NaOH

sodium hydroxide

¹Σ

C_∞v

639

KOH

Potassium hydroxide

¹Σ

C_∞v

640

BeOH

beryllium monohydroxide

²A^'

C_s

641

BeOH

beryllium monohydroxide

²Σ

C_∞v

642

MgOH

magnesium hydroxide

²A^'

C_s

643

HBO

Boron hydride oxide

¹Σ

C_∞v

644

HBS

hydrogen boron sulfide

¹Σ

C_∞v

645

COH

Hydroxymethylidyne

646

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

647

HCO

Formyl radical

²A^'

C_s

648

HCO^-

formyl anion

¹A^'

C_s

649

HCO⁺

Formyl cation

¹Σ

C_∞v

650

HCS

Thioformyl radical

²A^'

C_s

651

HCS^-

Thioformyl anion

¹A^'

C_s

652

HCS⁺

Thioformyl cation

¹Σ

C_∞v

653

HNO

Nitrosyl hydride

¹A^'

C_s

654

HNO^-

Nitrosyl hydride anion

²A^"

C_s

655

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

656

NOH

Hydroxyimidogen

³A^"

C_s

657

NOH⁺

O-protonated nitric oxide

²A^'

C_s

658

HNS

Sulfur imide

¹A^'

C_s

659

HNS^-

Sulfur imide anion

²A

C_s

660

HO₂

Hydroperoxy radical

²A^"

C_s

661

HO₂^-

Hydroperoxy anion

¹A^'

C_s

662

HO₂⁺

Hydroperoxy cation

³A^"

C_s

663

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

664

HSO⁺

Sulfur Monoxide, S-protonated

665

SOH

Sulfur Hydroxide

666

SOH⁺

Sulfur Monoxide, protonated

667

HS₂

Thiosulfeno radical

²A^"

C_s

668

H₂CO

Formaldehyde

¹A₁

C_2v

669

H₂CO^-

formaldehyde anion

²A^'

C_s

670

H₂CO^-

formaldehyde anion

671

H₂CO⁺

formaldehyde cation

²B₂

C_2v

672

HOCH

hydroxycarbene

¹A^'

CS trans

673

HOCH

hydroxycarbene

¹A^'

CS cis

674

H₂CS

Thioformaldehyde

¹A₁

C_2v

675

H₂CS^-

thioformaldehyde anion

676

H₂CS^-

thioformaldehyde anion

677

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

678

H₂CSe

Selenoformaldehyde

679

H₂NO

nitroxide

²B₁

C_2v

680

H₂NO

nitroxide

²A^'

C_s

681

H₂O₂

Hydrogen peroxide

¹A

C₂

682

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

683

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

684

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

685

H₂OO

water oxide

686

HOSH

hydrogen thioperoxide

687

H₂S₂

Disulfane

¹A

C₂

688

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

689

H₂Se₂

hydrogen diselenide

690

CH₂OH

Hydroxymethyl radical

²A

C₁

691

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

692

CH₃O

Methoxy radical

²A^'

C₁

693

CH₃O^-

methoxy anion

¹A₁

C_3v

694

CH₃O⁺

Methoxy cation

³A₁

C_3v

695

CH₃S

thiomethoxy

²A^'

C_3v

696

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

697

NH₂OH

hydroxylamine

¹A^'

C_s

698

NH₂OH⁺

Hydroxylamine cation

699

NH₃O

Ammonia Oxide

¹A₁

C_3v

700

H₂POH

Phosphinous acid

¹A₁^'

CS trans

701

H₂POH

Phosphinous acid

¹A₁^'

CS cis

702

H₃PO

Phosphine oxide

¹A₁

C_3v

703

NH₂SH

Thiohydroxylamine

704

NH₂SH

Thiohydroxylamine

705

NH₃S

sulfidoazane

706

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

707

CH₃OH

Methyl alcohol

¹A^'

C_s

708

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

709

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

710

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

711

CH₃OH⁺

Methyl alcohol cation

²A

C₁

712

CH₃SH

Methanethiol

¹A^'

C_s

713

CH₃SH⁺

Methanethiol cation

²A^"

C_s

714

SiH₃OH

silanol

715

NH₂OH₂⁺

protonated hydroxylamine

716

NH₃OH⁺

N-protonated hydroxylamine

717

H₂OH₂O

water dimer

¹A^'

C_s

718

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

719

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

720

H₂ONH₃

Water Ammonia Dimer

¹A^'

C₁

721

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

722

LiF

lithium fluoride

¹Σ

C_∞v

723

LiCl

lithium chloride

¹Σ

C_∞v

724

LiCl^-

lithium chloride anion

²Σ

C_∞v

725

LiCl⁺

lithium chloride cation

²Π

C_∞v

726

NaF

sodium fluoride

¹Σ

C_∞v

727

NaF^-

sodium fluoride anion

²Σ

C_∞v

728

NaF⁺

sodium fluoride cation

²Σ

C_∞v

729

Potassium Fluoride

¹Σ

C_∞v

730

NaCl

Sodium Chloride

¹Σ

C_∞v

731

NaCl^-

sodium chloride anion

²Σ

C_∞v

732

NaCl⁺

sodium chloride cation

²Π

C_∞v

733

KCl

Potassium Chloride

¹Σ

C_∞v

734

LiBr

Lithium Bromide

¹Σ

C_∞v

735

LiBr^-

lithium bromide anion

²Σ

C_∞v

736

LiBr⁺

lithium bromide cation

²Π

C_∞v

737

NaBr^-

sodium bromide anion

²Σ

C_∞v

738

NaBr⁺

sodium bromide cation

²Π

C_∞v

739

KBr

Potassium Bromide

¹Σ

C_∞v

740

LiF^-

lithium fluoride anion

²Σ

C_∞v

741

LiF⁺

lithium fluoride cation

²Π

C_∞v

742

BeF

Beryllium monofluoride

²Σ

C_∞v

743

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

744

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

745

BeCl

beryllium monochloride

²Σ

C_∞v

746

MgF

Magnesium monofluoride

²Σ

C_∞v

747

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

748

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

749

MgCl

magnesium monochloride

²Σ

C_∞v

750

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

751

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

752

TiCl

Titanium Monochloride

⁴Σ

C_∞v

753

ZnF

Zinc monofluoride

²Σ

C_∞v

754

ZnCl

Zinc monochloride

²Σ

C_∞v

755

CaBr

Calcium monobromide

756

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

757

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

758

Boron monofluoride

¹Σ

C_∞v

759

BF^-

Boron monofluoride anion

²Π

C_∞v

760

BF⁺

Boron monofluoride cation

²Σ

C_∞v

761

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

762

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

763

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

764

BCl

boron monochloride

¹Σ

C_∞v

765

BCl^-

boron monochloride anion

²Π

C_∞v

766

BCl⁺

boron monochloride cation

²Σ

C_∞v

767

AlCl

Aluminum monochloride

¹Σ

C_∞v

768

AlCl^-

aluminum monochloride anion

²Π

C_∞v

769

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

770

ScF

Scandium monofluoride

¹Σ

C_∞v

771

BBr

Boron monobromide

¹Σ

C_∞v

772

GaF

Gallium monofluoride

¹Σ

C_∞v

773

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

774

AlBr

Aluminum monobromide

775

GaCl

Gallium monochloride

¹Σ_G

C_∞v

776

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

777

GaBr

Gallium monobromide

778

Fluoromethylidyne

²Π

C_∞v

779

CF^-

carbon monofluoride anion

¹Σ

C_∞v

780

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

781

CCl

carbon monochloride

²Π

C_∞v

782

CCl^-

carbon monochloride anion

³Σ

C_∞v

783

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

784

SiF

silicon monofluoride

²Π

C_∞v

785

SiF^-

silicon monofluoride anion

³Σ

C_∞v

786

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

787

SiCl

Clorosilylidyne

²Π

C_∞v

788

SiCl^-

silicon monochloride anion

³Σ

C_∞v

789

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

790

CBr

Carbon monobromide

²Π

C_∞v

791

GeF

Germanium monofluoride

²Π

C_∞v

792

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

793

GeCl

Germanium monochloride

²Π

C_∞v

794

GeCl⁺

Germanium monochloride cation

795

SiBr

Silicon monobromide

²Π

C_∞v

796

SiBr⁺

Silicon monobromide cation

797

nitrogen fluoride

³Σ

C_∞v

798

nitrogen fluoride

¹Σ

C_∞v

799

NF^-

nitrogen monofluorine anion

²Π

C_∞v

800

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

801

NCl

nitrogen monochloride

³Σ

C_∞v

802

NCl

nitrogen monochloride

¹Σ

C_∞v

803

NCl^-

nitrogen monochloride anion

²Π

C_∞v

804

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

805

phosphorus monofluoride

³Σ

C_∞v

806

phosphorus monofluoride

¹Δ

C_∞v

807

PF^-

phosphorus monofluoride anion

²Π

C_∞v

808

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

809

PCl

phosphorus chloride

³Σ

C_∞v

810

PCl

phosphorus chloride

¹Σ

C_∞v

811

PCl^-

phosphorus monochloride anion

²Π

C_∞v

812

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

813

AsF

Arsenic monofluoride

³Σ

C_∞v

814

AsF

Arsenic monofluoride

¹Δ

C_∞v

815

NBr

nitrogen monobromide

³Σ^-

C_∞v

816

AsCl

Arsenic monochloride

³Σ

C_∞v

817

PBr

Phosphorus monobromide

818

Oxygen monofluoride

²Π

C_∞v

819

FO^-

flourine oxide anion

¹Σ

C_∞v

820

FO⁺

fluorine monoxide cation

³Σ

C_∞v

821

ClO

Monochlorine monoxide

²Π

C_∞v

822

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

823

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

824

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

825

Monosulfur monofluoride

²Π

C_∞v

826

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

827

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

828

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

829

SCl

sulfur monochloride

²Π

C_∞v

830

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

831

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

832

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

833

BrO

Bromine monoxide

²Π

C_∞v

834

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

835

BrO⁺

Bromine monoxide cation

836

SeF

Selenium monofluoride

²Π

C_∞v

837

SBr

Sulfur monobromide radical

838

SBr⁺

Sulfur monobromide cation

839

SeCl

Selenium monochloride

²Π

C_∞v

840

SeBr

Selenium monobromide

841

BrCl

Bromine monochloride

¹Σ

C_∞v

842

F₂

Fluorine diatomic

¹Σ_g

D_∞h

843

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

844

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

845

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

846

ClF^-

clorine monofluoride anion

²Σ

C_∞v

847

ClF⁺

clorine monofluoride cation

²Π

C_∞v

848

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

849

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

850

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

851

BrF

Bromine monofluoride

¹Σ

C_∞v

852

BrF^-

bromine fluoride anion

²Σ

C_∞v

853

BrF⁺

bromine fluoride cation

²Π

C_∞v

854

BrCl^-

bromine chloride anion

²Σ

C_∞v

855

BrCl⁺

bromine chloride cation

²Π

C_∞v

856

Br₂

Bromine diatomic

¹Σ_g

D_∞h

857

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

858

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

859

HCF

Fluoromethylene

¹A^'

C_s

860

HCF

Fluoromethylene

³A^"

C_s

861

HCCl

Chloromethylene

¹A^'

C_s

862

HCCl

Chloromethylene

³A^"

C_s

863

HSiF

fluorosilylene

864

HSiCl

Chlorosilylene

865

HSiBr

monobromosilylene

866

CHBr

bromomethylene

¹A^'

C_s

867

CHBr

bromomethylene

³A^"

C_s

868

HOF

Hypofluorous acid

¹A^'

C_s

869

DOCl

Hypochlorous acid-d

¹A^'

C_s

870

HOCl

hypochlorous acid

¹A^'

C_s

871

HOCl⁺

hypochlorous acid cation

872

HOBr

Hypobromous acid

¹A^'

C_s

873

HOBr⁺

Hypobromous acid cation

²A^"

C_s

874

F₂H⁺

Fluorine, protonated

¹A^'

C_s

875

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

876

ClFH⁺

Chlorine fluoride, F-protonated

877

FClH⁺

Chlorine fluoride, Cl-protonated

878

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

879

CH₂Br

bromomethyl radical

²A^'

C_s

880

CH₂Br

bromomethyl radical

881

CH₂F

fluoromethyl radical

²A

C_s

882

CH₂F⁺

fluoromethyl cation

883

CH₂Cl⁺

chloromethyl cation

884

CH₂Cl

chloromethyl radical

²A^'

C_s

885

CH₂Cl

chloromethyl radical

²B₁

C_2v

886

NH₂F

monofluoroamine

¹A^'

C_s

887

NH₂Cl

chloramine

¹A^'

C_s

888

CH₃F⁺

methyl fluoride cation

889

CD₃F

methylfluoride-d3

¹A₁

C_3v

890

CH₃F

Methyl fluoride

¹A₁

C_3v

891

CD₃Cl

methyl chloride d3

¹A₁

C_3v

892

CH₃Cl

Methyl chloride

¹A₁

C_3v

893

CH₃Cl⁺

Methyl chloride cation

894

SiH₃F

monofluorosilane

¹A₁

C_3v

895

SiH₃Cl

chlorosilane

¹A₁

C₁

896

CH₃Br

methyl bromide

¹A₁

C_3v

897

GeH₃F

monofluorogermane

898

GeH₃Cl

monochlorogermane

899

SiH₃Br

bromosilane

¹A₁

C_3v

900

NH₃Cl⁺

protonated monochloroammonia

901

CH₃ClH⁺

methyl chloride, protonated

902

NH₄Cl

Ammonium chloride

903

LiNe⁺

Lithium Neon cation

904

Ne₂

Neon diatomic

¹Σ_g

D_∞h

905

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

906

Ar₂

Argon diatomic

¹S_g

D_∞h

907

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

908

Li₃

Lithium trimer

²B₂

C_2v

909

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

910

C₃

carbon trimer

¹Σ_g

D_∞h

911

C₃

carbon trimer

¹A₁

C_2v

912

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

913

SiC₂

Silicon dicarbide

914

C₃H₃

cyclopropenyl radical

²A^'

C_s

915

C₃H₃

Propargyl radical

²B₁

C_s

916

C₃H₃^-

Propargyl anion

¹A^'

C_s

917

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

918

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

919

C₃H₄

cyclopropene

¹A₁

C_2v

920

CH₂CCH₂

allene

¹A₁

D_2d

921

CH₃CCH

propyne

¹A^'

C_3v

922

C₃H₅

Allyl radical

²A₂

C_2v

923

C₃H₅⁺

Allyl cation

¹A₁

C_2v

924

CH₃CHCH

1-propenyl radical

²A^'

C_s

925

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

926

C₃H₆

Cyclopropane

¹A₁^'

D_3h

927

CH₂CHCH₃

Propene

¹A^'

C_s

928

C₃H₇

n-Propyl radical

²A^"

C₁

929

C₃H₇⁺

cyclopropane, protonated

930

CH₃CHCH₃

Isopropyl radical

²A

C₂

931

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

932

C₃H₈

Propane

¹A₁

C_2v

933

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

934

Si₃H₈

trisilane

935

LiCN

lithium cyanide

¹Σ

C*V LiCN

936

LiCN

lithium cyanide

¹A^'

C_s

937

LiCN

lithium cyanide

¹Σ

C*V LiNC

938

NaCN

Sodium Cyanide

¹Σ

C_∞v

939

NaCN

Sodium Cyanide

¹A

C_s

940

NaCN

Sodium Cyanide

¹Σ

C_∞v

941

KCN

Potassium cyanide

¹Σ

C_∞v

942

KCN

Potassium cyanide

¹Σ

C_∞v

943

KCN

Potassium cyanide

¹A^'

C_s

944

ZnCN

Zinc monocyanide

²Σ

C_∞v

945

ZnNC

Zinc isocyanide

²Σ

C_∞v

946

AlCN

Aluminum monocyanide

947

AlNC

Aluminum isocyanide

948

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

949

CNN

Diazocarbene

950

NCN

Cyanoimidogen

³Σ_g

D_∞h

951

NCN

Cyanoimidogen

¹Σ_g

D_∞h

952

N₃

azide radical

²Π_g

D_∞h

953

N₃^-

azide anion

¹Σ_G

D_∞h

954

N₃⁺

azide cation

³Σ_g

D_∞h

955

N₃⁺

azide cation

³Σ

C_∞v

956

HCCN

cyanomethylene

³A^"

C_s

957

HCCN

cyanomethylene

³Σ

C_∞v

958

HCCN

cyanomethylene

959

HN₃

hydrogen azide

¹A^'

C_s

960

HN₃⁺

Hydrazoic acid cation

961

HNCNH

diiminomethane

¹A

C₂

962

CH₂N₂

diazirine

¹A₁

C_2v

963

CH₂NN

diazomethane

¹A₁

C_2v

964

NH₂CN

cyanamide

¹A^'

C_s

965

NH₂CN

cyanamide

¹A₁

C_2v

966

HNNNH⁺

1,2-Triazadienium

967

NH₂NN⁺

hydrazoic acid, protonated

968

CH₃CN

Acetonitrile

¹A₁

C_3v

969

CH₃CN^-

acetonitrile anion

²E

C_3v

970

CH₃CN^-

acetonitrile anion

²A^'

C_s

971

CH₃CN⁺

Acetonitrile cation

²E

C_3v

972

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

973

CH₃NC

methyl isocyanide

¹A₁

C_3v

974

CHNCH₂

2H-Azirine

975

CHNHCH

1H-Azirine

976

H₂CCNH

Ethenimine

977

H₂CNCH

methyleneaminomethylene

978

HCCNH₂

Ethynamine

979

HCNCH₂⁺

2H-Azirine cation

980

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

981

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

982

NH₂CNH⁺

cyanamide, cn protonated

983

NH₃CN⁺

cyanamide, amine protonated

984

CH₂CHNH

vinylazine

²A^"

CS cis

985

CH₂CHNH

vinylazine

²A^"

CS trans

986

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

987

C₂H₅N

Aziridine

¹A^'

C₁

988

CH₂CHNH₂

aminoethene

¹A

C₁

989

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

990

CH₃CHNH

ethanimine

¹A^'

CS NH up

991

CH₃CHNH

ethanimine

¹A^'

CS NH down

992

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

993

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

994

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

995

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

996

CH₃CH₂NH₂

Ethylamine

997

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

998

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

999

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

1000

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

1001

Li₂O

dilithium oxide

¹Σ_g

D_∞h

1002

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

1003

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

1004

Li₂S

dilithium sulfide

¹A₁

C_2v

1005

Na₂O

disodium monoxide

¹Σ_g

Linear

1006

Na₂O

disodium monoxide

¹A₁

C_2v

1007

Na₂S

Sodium sulfide

1008

Na₂S

Sodium sulfide

1009

LiO₂

Lithium dioxide

1010

NaO₂

Sodium superoxide

1011

CCO

Dicarbon monoxide

³Σ

C_∞v

1012

CCO

Dicarbon monoxide

¹Π

C_∞v

1013

CNO^-

fulminate

¹Σ

C_∞v

1014

NCO

isocyanato radical

²Π

C_∞v

1015

NCO^-

cyanate

¹Σ

C_∞v

1016

SCN

thiocyanato radical

²Π

C_∞v

1017

SCN^-

thiocyanide anion

¹Σ

C_∞v

1018

BO₂

Boron dioxide

²A^'

D_∞h

1019

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1020

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1021

N₂O

Nitrous oxide

¹Σ

C_∞v

1022

N₂O^-

Nitrous oxide anion

²A^'

C_s

1023

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1024

NNS

Nitrogen sulfide

¹Σ

C_∞v

1025

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1026

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1027

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1028

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1029

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1030

OCS

Carbonyl sulfide

¹Σ

C_∞v

1031

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1032

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1033

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1034

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1035

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1036

TiO₂

Titanium dioxide

¹A₁

C_2v

1037

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1038

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1039

OCSe

Carbonyl selenide

¹Σ

C_∞v

1040

SCSe

Carbon sulfide selenide

1041

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1042

CSe₂

Carbon diselenide

¹A₁

D_∞h

1043

NO₂

Nitrogen dioxide

²A₁

C_2v

1044

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1045

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1046

NSO

sulfinyl amidogen

1047

PO₂

Phosphorus dioxide

²A₁

C_2v

1048

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1049

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1050

SNO

Nitrogen oxide sulfide

1051

AsO₂

Aresenic dioxide

²A₁

C_2v

1052

O₃

Ozone

¹A₁

C_s

1053

O₃^-

Ozone anion

²B₁

C_2v

1054

O₃⁺

Ozone cation

²A₁

C_2v

1055

SO₂

Sulfur dioxide

¹A₁

C_2v

1056

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1057

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1058

SSO

Disulfur monoxide

¹A^'

C_s

1059

S₃

Sulfur trimer

¹A₁

C_2v

1060

S₃

Sulfur trimer

1061

S₃^-

Sulfur trimer anion

²B₁

C_2v

1062

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1063

SeO₂

Selenium dioxide

¹A₁

C_2v

1064

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1065

HCCO

ketenyl radical

²Π

C_∞v

1066

HCCO

ketenyl radical

²A^"

C_s

1067

HCNO

fulminic acid

¹Σ

C_∞v

1068

HCNO

fulminic acid

¹A^'

C_s

1069

HNCO

Isocyanic acid

¹A^'

C_s

1070

HOCN

cyanic acid

¹A^'

C_s

1071

HNCS

Isothiocyanic acid

1072

HNCS

Isothiocyanic acid

1073

HSCN

thiocyanic acid

¹A^'

C_s

1074

HCO₂^-

formate anion

¹A₁

C_2v

1075

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1076

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1077

HCOO

formate neutral radical

²A^'

C_s

1078

HOCO

Hydrocarboxyl radical

¹A^'

cis

1079

HOCO

Hydrocarboxyl radical

¹A^'

trans

1080

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1081

HNO₂

Nitrous acid

¹A^'

C_s

1082

HNO₂⁺

nitrous acid cation

²A^'

C_s

1083

O₃H⁺

protonated ozone

¹A^'

C_s

1084

O₃H⁺

protonated ozone

1085

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1086

C₂H₂O

Oxirene

¹A₁

C_2v

1087

CH₂CO

Ketene

¹A₁

C_2v

1088

CH₂CO⁺

Ketene cation

²B₁

C_2v

1089

HCCOH

ethynol

¹A^'

C_s

1090

CH₂CS

Thioketene

1091

Be(OH)₂

Beryllium hydroxide

1092

Be(OH)₂

Beryllium hydroxide

1093

Be(OH)₂

Beryllium hydroxide

1094

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1095

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1096

NH₂NO

Nitrosamide

¹A

C₁

1097

CH₂O₂

Dioxirane

¹A₁

C_2v

1098

H₂COO

Dioxymethyl radical

²A^'

C_s

1099

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1100

HCOOH

Formic acid

¹A^'

C_s

1101

HCOOH

Formic acid

1102

H₂O₃

Hydrogen trioxide

¹A

C₂

1103

HSSSH

trisulfane

¹A

C₂

1104

HSSSH

trisulfane

¹A^'

C_s

1105

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1106

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1107

BH₃CO

Borane carbonyl

¹A₁

C_3v

1108

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1109

CH₂CHO

Vinyloxy radical

²A^"

C_s

1110

CH₂COH⁺

ketene, protonated

1111

CH₃CO

Acetyl radical

²A^'

C_s

1112

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1113

CH₂NOH

formaldoxime

¹A^'

C_s

1114

CH₃NO

nitrosomethane

¹A^'

C_s

1115

CHONH₂

formamide

¹A^'

Planar

1116

CHONH₂

formamide

¹A

Non-Planar

1117

CNOH₃

1,2-oxaziridine

¹A

C₁

1118

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1119

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1120

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1121

CHSNH₂

thioformamide

1122

NHCHSH

Methanimidothioic acid

1123

CH₂OOH

CH2OOH radical

²A

C₁

1124

CH₃OO

methylperoxy radical

²A^"

C_s

1125

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1126

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1127

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1128

C₂H₄O⁺

ethylene oxide cation

1129

CH₂CHOH

ethenol

¹A^'

C_s

1130

CH₃CHO

Acetaldehyde

¹A^'

C_s

1131

CH₃CHO⁺

acetaldehyde cation

1132

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1133

C₂H₄S

Thiirane

¹A₁

C_2v

1134

CH₂CHSH

Ethenethiol

1135

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1136

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1137

NH₂CHOH⁺

Formamide, O-protonated

1138

CH₂(OH)₂

methanediol

¹A

C₂

1139

CH₃SSH

Hydrogen methyl disulfide

1140

HSCH₂SH

Methanedithiol

1141

H₂OH₂CO

water formaldehyde dimer

¹A

C₁

1142

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1143

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1144

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1145

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1146

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1147

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1148

CH₃OCH₂

methoxymethyl radical

²A

C₁

1149

NH₂CH₂OH

aminomethanol

1150

CH₃CH₂OH

Ethanol

¹A^'

C_s

1151

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1152

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1153

CH₃CH₂SH

ethanethiol

¹A

C₁

1154

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1155

CH₃SCH₃⁺

dimethyl sulfide cation

1156

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1157

CH₃OHH₂O

methanol water dimer

¹A^'

C₁

1158

H₂OCH₃OH

water methanol dimer

¹A

C₁

1159

CuF₂

Copper difluoride

²Π_g

D_∞h

1160

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1161

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1162

FCN

Cyanogen fluoride

¹Σ

C_∞v

1163

ClCN

chlorocyanogen

¹Σ

C_∞v

1164

BrCN

Cyanogen bromide

¹Σ

C_∞v

1165

FBO

Boron monofluoride monoxide

1166

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1167

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1168

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1169

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1170

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1171

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1172

BeBr₂

Beryllium bromide

1173

CaBr₂

Calcium dibromide

1174

FCO

Carbonyl fluoride

²A^'

C_s

1175

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1176

ClCO

carbonyl monochloride

²A^'

C_s

1177

BF₂

Boron difluoride radical

²A₁

C_2v

1178

FNO

Nitrosyl fluoride

¹A^'

C_s

1179

ClNO

Nitrosyl chloride

¹A^'

C_s

1180

FNS

Thionitrosyl fluoride

¹A^'

C_s

1181

FSN

Thiazyl fluoride

¹A^'

C_s

1182

OPCl

Phosphorus oxychloride

1183

BrNO

Nitrosyl bromide

¹A^'

C_s

1184

CF₂

Difluoromethylene

¹A₁

D_∞h

1185

CF₂

Difluoromethylene

³B₁

C_2v

1186

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1187

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1188

CFCl

chlorofluoromethylene

¹A^'

C_s

1189

SiF₂

Silicon difluoride

¹A₁

C_2v

1190

SiF₂

Silicon difluoride

³B₁

C_2v

1191

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1192

CCl₂

dichloromethylene

¹A₁

C_2v

1193

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1194

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1195

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1196

GeF₂

Germanium difluoride

¹A₁

C_2v

1197

GeCl₂

Germanium dichloride

¹A₁

C_2v

1198

CBr₂

dibromomethylene

¹A₁

C_2v

1199

CBr₂

dibromomethylene

³B₁

C_2v

1200

FOO

Dioxygen monofluoride radical

²A^"

C_s

1201

FOO⁺

Fluorine dioxide cation

1202

ClOO

chloroperoxy radical

²A^"

C_s

1203

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1204

OClO

Chlorine dioxide

²B₁

D_∞h

1205

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1206

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1207

ClSO

Sulfur chloride oxide

²A^"

C_s

1208

ClS₂

Sulfur chloride

²A^"

C_s

1209

BrOO

Bromine dioxide

1210

OBrO

Bromine dioxide radical

²B₁

C_2v

1211

NF₂

Difluoroamino radical

²B₁

C_2v

1212

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1213

PF₂

Phosphorus difluoride

1214

PF₂⁺

Phosphorus difluoride cation

1215

FClO

chlorosyl fluoride

¹A^'

C_s

1216

F₂O

Difluorine monoxide

¹A₁

C_2v

1217

ClOF

Chlorine hypofluorite

¹A^'

C_s

1218

SF₂

sulfur difluoride

¹A₁

C_2v

1219

SF₂^-

sulfur difluoride anion

²A^'

C_s

1220

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1221

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1222

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1223

SCl₂

Sulfur dichloride

¹A₁

C_2v

1224

SeF₂

Selenium difluoride

1225

BrOCl

Bromine hypochlorite

¹A^'

C_s

1226

SeCl₂

Selenium Dichloride

1227

SBr₂

Sulfur dibromide

1228

SeBr₂

Selenium dibromide

1229

BrOBr

Bromine oxide

¹A₁

C_2v

1230

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1231

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1232

Br₃^-

tribromide anion

1233

SFCl

Sulfur chloride fluoride

1234

HCCF

Fluoroacetylene

¹Σ

C_∞v

1235

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1236

HCCCl

Chloroacetylene

¹Σ

C_∞v

1237

HCCBr

bromoacetylene

¹Σ

C_∞v

1238

HFCO

formyl fluoride

¹A^'

C_s

1239

HFCO⁺

formyl fluoride cation

²A^'

C_s

1240

COHCl

Formyl chloride

¹A^'

C_s

1241

COHBr

Formyl bromide

¹A^'

C_s

1242

BHF₂

Difluoroborane

¹A₁

C_2v

1243

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1244

CHCl₂

dichloromethyl radical

²B₁

C_2v

1245

CHCl₂

dichloromethyl radical

²A^'

C_s

1246

CHF₂

difluoromethyl radical

²A

C_s

1247

CHF₂⁺

difluoromethyl cation

1248

CHFCl

Chlorofluoromethyl radical

1249

CHFCl⁺

Chlorofluoromethyl cation

1250

CHCl₂⁺

dichloromethyl cation

1251

CHBr₂

dibromomethyl radical

1252

HOClO

Chlorous acid

¹A

C₁

1253

NHF₂

difluoramine

1254

NHCl₂

dichloroamine

1255

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1256

CH₂FCl

fluorochloromethane

¹A^'

C_s

1257

SiH₂F₂

difluorosilane

1258

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1259

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1260

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1261

CH₂Br₂

dibromomethane

¹A₁

C_2v

1262

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1263

CH₃MgBr

Methyl Magnesium Bromide

1264

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1265

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1266

CH₂FOH

fluoromethanol

1267

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1268

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1269

CHClCH₃

1-chloroethyl radical

²A

C₁

1270

C₂H₅F

fluoroethane

¹A^'

C_s

1271

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1272

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1273

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1274

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1275

C₄

Carbon tetramer

³Σ_g

D_∞h

1276

C₄

Carbon tetramer

1277

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1278

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1279

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1280

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1281

C₄H₄

cyclobutadiene

¹A_g

D_2h

1282

C₄H₄

Tetrahedrane

1283

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1284

C₄H₆

1-Methylcyclopropene

¹A

C₁

1285

C₄H₆

Cyclobutene

¹A₁

C_2v

1286

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1287

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1288

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1289

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1290

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1291

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1292

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1293

C₄H₈

methylcyclopropane

¹A^'

C_s

1294

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1295

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1296

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1297

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1298

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1299

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1300

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1301

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1302

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1303

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1304

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1305

Li₃N

trilithium nitride

¹A^'

D_3h

1306

Li₃N

trilithium nitride

¹A₁

C_3v

1307

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1308

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1309

P₄

Phosphorus tetramer

¹A₁

T_d

1310

As₄

Arsenic tetramer

¹A₁

T_d

1311

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1312

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1313

H₂CNCN

cyanamide, methylene

1314

HNCCNH

Ethenediimine

1315

C₃H₃N

acrylonitrile

¹A^'

C_s

1316

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1317

CH₃N₃

methyl azide

¹A^'

C_s

1318

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1319

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1320

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1321

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1322

CH₅N₃

Guanidine

¹A

C₁

1323

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1324

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1325

H₂NCHCHNH₂

diaminoethylene

1326

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1327

CH₆N₃⁺

guanidinium

¹A₁

D₃

1328

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1329

CH₇N₃

triaminomethane

1330

C₄H₈

cyclobutane

¹A₁

D_2d

1331

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1332

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1333

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1334

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1335

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1336

N(SiH₃)₃

trisilylamine

1337

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1338

(CH₃)₃NH⁺

protonated trimethyl amine

1339

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1340

K₂O₂

dipotassium dioxide

1341

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1342

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1343

ONNO

NO dimer

¹A_g

trans C2H

1344

ONNO

NO dimer

¹A₁

cis C2V

1345

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1346

CO₃^--

carbonate

¹A₁^'

D_3h

1347

CS₃^--

Carbonotrithioate

1348

NO₃^-

nitrate anion

¹A₁^'

D_3h

1349

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1350

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1351

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1352

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1353

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1354

SO₃^--

Sulfate dianion

1355

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1356

SeO₃

selenium trioxide

¹A₁^'

D_3h

1357

S₄

Sulfur tetramer

1358

S₄

Sulfur tetramer

1359

S₄

Sulfur tetramer

1360

HCO₃^-

bicarbonate anion

1361

HNO₃

Nitric acid

¹A^'

C_s

1362

HSO₃

Hydroxysulfonyl radical

²A

C₁

1363

NH₂NO₂

nitramide

¹A^'

C_s

1364

C₃H₂O

Propadienal

1365

C₃H₂O

Propadienal

1366

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1367

H₂CO₃

Carbonic acid

¹A₁

C_2v

1368

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1369

H₂SO₃

Sulfurous acid

¹A^'

C_s

1370

C₂H₃NO

Nitrosoethylene

1371

CH₃NCO

methylisocyante

1372

HOCH₂CN

cyanomethanol

1373

CH₃COO^-

acetate anion

¹A^'

eclipsed

1374

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1375

CH₃ONO

Methyl nitrite

¹A^'

C₁

1376

NH₂COOH

Carbamic acid

¹A^'

C_s

1377

NH₂COOH

Carbamic acid

¹A

C₁

1378

H₃BO₃

Boric acid

¹A^'

C_3h

1379

H₃AlO₃

Aluminum hydroxide

1380

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1381

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1382

CH₂CHCHO

Acrolein

¹A^'

C_s

1383

CH₂CHCHO

Acrolein

1384

NH₂CONH₂

Urea

¹A

C₂

1385

NH₂CONH₂

Urea

¹A^'

C_s

1386

NH₂CONH₂

Urea

¹A₁

C_2v

1387

NH₂CSNH₂

Thiourea

¹A

C₂

1388

CH₃COOH

Acetic acid

¹A^'

C_s

1389

CH₃OCHO

methyl formate

¹A^'

C_s

1390

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1391

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1392

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1393

H₂OHCOOH

Water formic acid dimer 1

¹A

C₁

1394

H₂OHCOOH

Water formic acid dimer 2

¹A

C₁

1395

HCOOHH₂O

Formic acid water dimer

¹A

C₁

1396

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1397

CH₂C(OH)NH₂

1-amino vinyl alchohol

1398

CH₃C(OH)=NH

Ethaninidic acid

1399

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1400

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1401

CH₃CONH₂

Acetamide

¹A^'

C₁

1402

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1403

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1404

CH₃CSNH₂

Ethanethioamide

1405

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1406

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1407

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1408

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1409

C₃H₅OH

Cyclopropanol

¹A

C₁

1410

C₃H₆O

2-Propen-1-ol

¹A

C₁

1411

C₃H₆O

Acetone enol

¹A^'

C_s

1412

C₃H₆O

Oxetane

¹A₁

C_2v

1413

C₃H₆O

Oxetane

¹A^'

C_s

1414

C₃H₆O

Propylene oxide

¹A

C₁

1415

CH₃CH₂CHO

Propanal

¹A^'

C_s

1416

CH₃COCH₃

Acetone

¹A₁

C_2v

1417

CH₃COCH₃^-

acetone anion

²A^'

C_s

1418

C₃H₆S

Thietane

¹A^'

C_s

1419

C₃H₆S

Thiirane, methyl-

¹A

C₁

1420

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1421

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1422

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1423

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1424

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1425

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1426

C₃H₇OH

1-Propanol

¹A^'

C_s

1427

C₃H₇OH

1-Propanol

1428

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1429

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1430

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1431

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1432

H₂OCH₃OCH₃

water dimethylether dimer

¹A

C₁

1433

Li₂F₂

Lithium fluoride dimer

1434

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1435

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1436

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1437

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1438

FNO₂

Nitryl fluoride

¹A₁

C_2v

1439

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1440

ClNO₂

Nitryl chloride

¹A₁

C_2v

1441

ClONO

chlorine nitrite

¹A^'

CS cis

1442

BrONO

Bromine nitrite

¹A^'

CS trans

1443

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1444

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1445

CF₂O

Carbonic difluoride

¹A₁

C_2v

1446

CF₂O⁺

Carbonic difluoride cation

1447

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1448

CCl₂O

Phosgene

¹A₁

C_2v

1449

Cl₂CS

Thiophosgene

¹A₁

C_2v

1450

COBr₂

Carbonic dibromide

¹A₁

C_2v

1451

BF₃

Borane, trifluoro-

¹A^'

D_3h

1452

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1453

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1454

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1455

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1456

BF₃⁺

boron trifluoride cation

1457

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1458

BClF₂

Chlorodifluoroborane

1459

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1460

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1461

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1462

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1463

BCl₃⁺

Boron Trichloride cation

1464

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1465

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1466

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1467

BBr₃

Boron tribromide

¹A₁^'

D_3h

1468

ClO₃^-

chlorate anion

¹A₁

C_3v

1469

CF₃

Trifluoromethyl radical

²A₁

C_3v

1470

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1471

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1472

CF₂Cl

difluorochloromethyl radical

1473

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1474

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1475

CFCl₂

dichlorofluoromethyl radical

1476

CCl₃

Trichloromethyl radical

²A₁

C₃

1477

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1478

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1479

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1480

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1481

CBr₃

tribromomethyl radical

1482

FOOF

Perfluoroperoxide

¹A

C₂

1483

ClO₂F

Chloryl fluoride

¹A^'

C_s

1484

F₂SO

Thionyl Fluoride

¹A^'

C_s

1485

ClOOCl

Dichlorine dioxide

¹A

C₂

1486

FSSF

Difluorodisulfane

¹A

C₂

1487

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1488

SSCl₂

Thiothionyl chloride

1489

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1490

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1491

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1492

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1493

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1494

NCl₃

nitrogen trichloride

¹A₁

C_3v

1495

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1496

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1497

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1498

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1499

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1500

ClSSCl

Disulfur dichloride

¹A

C₂

1501

SF₃

Sulfur trifluoride

²A^'

C_s

1502

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1503

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1504

HClO₃

Chloric Acid

¹A^'

C_s

1505

HClO₃

Chloric Acid

¹A

C₁

1506

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1507

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1508

SiHF₃

trifluorosilane

1509

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1510

CDCl₃

trichloromethane-d

¹A₁

C_3v

1511

CHCl₃

Chloroform

¹A₁

C_3v

1512

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1513

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1514

CHFClBr

fluorochlorobromomethane

¹A

C₁

1515

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1516

CHBr₂F

dibromofluoromethane

1517

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1518

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1519

AsF₃H⁺

Arsenic trifluoride, protonated

1520

C₂H₂F₂

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

¹A_g

C_2h

1521

C₂H₂F₂

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

¹A₁

C_2v

1522

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1523

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1524

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1525

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1526

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1527

CHClCHCl

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

¹A_g

C_2h

1528

CHClCHCl

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

¹A₁

C_2v

1529

CHBrCHBr

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

1530

CHBrCHBr

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

1531

CH₃COF

Acetyl fluoride

¹A^'

NULL

1532

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1533

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1534

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1535

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1536

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1537

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1538

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1539

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1540

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1541

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1542

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1543

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1544

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1545

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1546

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1547

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1548

CH₂CHCH₂F

Allyl Fluoride

1549

CH₂CHCH₂F

Allyl Fluoride

1550

CH₃CHCHF

trans-1-Fluoro-1-propene

1551

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1552

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1553

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1554

CH₂FCH₂OH

2-fluoroethanol

1555

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1556

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1557

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1558

CH₂FCH₂CH₃

1-Fluoropropane

1559

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1560

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1561

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1562

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1563

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1564

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1565

B₅H₉

pentaborane9

1566

C₅H₄

pentatetraene

1567

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1568

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1569

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1570

C₅H₆

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

¹A^'

C_s

1571

C₅H₆

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

¹A^'

C_s

1572

C₅H₆

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

¹A^'

C_s

1573

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1574

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1575

C₅H₆

Propellane

¹A₁

D_3h

1576

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1577

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1578

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1579

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1580

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1581

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1582

C₅H₈

1,4-Pentadiene

¹A

C₂

1583

C₅H₈

1-pentyne

¹A^'

C_s

1584

C₅H₈

2,3-Pentadiene

¹A

C₁

1585

C₅H₈

Bicyclo[1.1.1]pentane

1586

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1587

C₅H₈

Cyclopentene

¹A^'

C_s

1588

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1589

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1590

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1591

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1592

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1593

C₅H₁₀

Cyclopentane

¹A

C₁

1594

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1595

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1596

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1597

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1598

C₅H₁₂

Pentane

¹A₁

C_2v

1599

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1600

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1601

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1602

C₃H₂N₂

Malononitrile

¹A₁

C_s

1603

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1604

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1605

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1606

C₄H₄N

pyrrolide radical

²A₂

C_2v

1607

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1608

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1609

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1610

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1611

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1612

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1613

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1614

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1615

C₄H₅N

Pyrrole

¹A₁

C_2v

1616

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1617

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1618

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1619

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1620

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1621

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1622

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1623

C₅H₈

Spiropentane

¹A₁

D_2d

1624

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1625

C₄H₉N

Pyrrolidine

¹A^'

C_s

1626

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1627

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1628

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1629

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1630

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1631

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1632

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1633

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1634

B₂O₃

diboron trioxide

1635

B₂O₃

diboron trioxide

1636

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1637

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1638

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1639

PO₄^---

phosphate

¹A₁

T_d

1640

SO₄^--

sulfate

¹A₁

T_d

1641

HOONO₂

peroxy nitric acid

¹A

C₁

1642

HSO₄^-

bisulfate anion

¹A^'

C_s

1643

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1644

CHOCOOH

oxo acetic acid

¹A^'

C_s

1645

CHOOCHO

diformyl ether

1646

H₂SO₄

Sulfuric acid

¹A

C₁

1647

H₂SeO₄

Selenic acid

¹A

C₂

1648

C₃H₃NO

Isoxazole

¹A^'

C_s

1649

C₃H₃NO

Oxazole

¹A^'

C_s

1650

C₃H₃NS

Thiazole

1651

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1652

H₃PO₄

Phosphoric Acid

¹A

C₃

1653

C₄H₄O

Furan

¹A₁

C₂

1654

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1655

C₄H₄S

Thiophene

¹A₁

C_2v

1656

C₄H₄Se

selenophene

1657

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1658

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1659

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1660

HOCHCCHOH

allenediol

¹A

C₂

1661

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1662

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1663

CH₂CHCONH₂

Acrylamide

¹A

C_s

1664

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1665

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1666

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1667

H₂NCH₂COOH

Glycine

¹A^'

C_s

1668

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1669

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1670

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1671

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1672

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1673

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1674

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1675

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1676

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1677

CH₂CHSCHCH₂

Divinyl sulfide

1678

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1679

C₃H₆O₂

1,3-Dioxolane

¹A

C₂

1680

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1681

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1682

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1683

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1684

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1685

C₃H₇NO

dimethylformamide

¹A^'

C_s

1686

C₃H₇NO

Propanamide

¹A^'

C₁

1687

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1688

C₄H₈O

Cyclobutanol

¹A^'

C₁

1689

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1690

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1691

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1692

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1693

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1694

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1695

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

1696

C₃H₈O₂

Methane, dimethoxy-

¹A₁

C_2v

1697

C₃H₈O₂

Propylene glycol

¹A

C₁

1698

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1699

C₄H₁₀O

1-Butanol

¹A^'

C_s

1700

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1701

C₄H₁₀O

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

¹A

C₁

1702

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1703

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1704

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1705

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1706

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1707

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1708

C₄H₉SH

1-Butanethiol

1709

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1710

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1711

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1712

FNO₃

Fluorine nitrate

¹A^'

C_s

1713

ClONO₂

Chlorine nitrate

¹A^'

C_s

1714

BrONO₂

Bromine nitrate

¹A^'

C_s

1715

ClO₄^-

perchlorate anion

¹A₁

T_d

1716

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1717

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1718

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1719

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1720

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1721

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1722

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1723

CF₄

Carbon tetrafluoride

¹A₁

T_d

1724

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1725

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1726

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1727

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1728

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1729

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1730

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1731

CCl₄

Carbon tetrachloride

¹A₁

T_d

1732

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1733

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1734

CBrCl₂F

bromodichlorofluoromethane

1735

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1736

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1737

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1738

CBr₂ClF

dibromochlorofluoromethane

1739

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1740

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1741

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1742

CBr₄

Carbon tetrabromide

¹A₁

T_d

1743

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1744

GeBr₄

Germanium tetrabromide

1745

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1746

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1747

SeF₄

Selenium tetrafluoride

1748

SCl₄

Sulfur tetrachloride

1749

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1750

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1751

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1752

HClO₄

perchloric acid

¹A

C_s

1753

HSO₃F

Fluorosulfonic acid

¹A

C₁

1754

CF₃OH

trifluoromethanol

¹A^'

C_s

1755

CH₂ClCCCl

1,3-dichloropropyne

1756

CHCl₂CCH

3,3-dichloropropyne

1757

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1758

CHCl₂CHO

dichloroacetaldehyde

1759

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1760

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1761

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1762

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1763

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1764

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1765

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1766

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1767

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1768

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1769

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1770

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1771

CH₂FCH₂CH₂F

1,3-difluoropropane

1772

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1773

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1774

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1775

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1776

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1777

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1778

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1779

CH₃CClCHCH₃

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

¹A^'

C_s

1780

CH₃CClCHCH₃

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

¹A^'

C_s

1781

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1782

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1783

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1784

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1785

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1786

C₂H₂N₂O

Furazan

1787

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1788

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1789

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1790

C₆H₄

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

¹A_g

C_s

1791

C₆H₄

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

¹A₁

C_2v

1792

C₆H₄

Benzyne

¹A₁

C_2v

1793

C₆H₅

phenyl

²A₁

C_2v

1794

C₆H₅^-

phenyl anion

¹A₁

C_2v

1795

C₆H₆

Prismane

1796

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1797

C₆H₆

Benzene

¹A_1g

D_6h

1798

C₆H₆

Benzvalene

¹A₁

C_2v

1799

C₆H₆

Dewar Benzene

1800

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1801

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1802

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1803

C₆H₈

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

¹A_g

C_s

1804

C₆H₈

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

¹A^'

C_2h

1805

C₆H₈

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

¹A₁

C_2v

1806

C₆H₈

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

¹A₁

C_2v

1807

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1808

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1809

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1810

C₆H₈

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

¹A_g

D_2h

1811

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1812

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1813

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1814

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1815

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1816

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1817

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1818

C₆H₁₀

1-Hexyne

¹A^'

C_s

1819

C₆H₁₀

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

¹A_g

C_2h

1820

C₆H₁₀

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

¹A^'

C_s

1821

C₆H₁₀

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

¹A^'

C_s

1822

C₆H₁₀

2-Hexyne

¹A^'

C₁

1823

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1824

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1825

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1826

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1827

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1828

C₆H₁₂

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

¹A^'

C_s

1829

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1830

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1831

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1832

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1833

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1834

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1835

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1836

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1837

C₆H₁₂

Cyclohexane

¹A

twist boat

1838

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1839

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1840

C₆H₁₂

hex-1-ene

¹A^'

C_s

1841

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1842

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1843

C₆H₁₄

Hexane

¹A_g

C_2h

1844

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1845

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1846

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1847

N₃P₃

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

1848

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1849

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1850

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1851

CH₃N₅

5-Aminotetrazole

¹A

C₁

1852

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1853

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1854

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1855

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1856

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1857

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1858

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1859

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1860

C₅H₅N

Pyridine

¹A₁

C_2v

1861

B₃N₃H₆

borazine

¹A₁^'

D_3h

1862

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1863

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1864

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1865

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1866

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1867

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1868

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1869

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1870

C₅H₉N

Pentanenitrile

¹A^'

C_s

1871

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1872

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1873

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1874

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1875

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1876

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1877

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1878

C₂O₄^--

oxalate anion

¹A₁

D_2d

1879

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1880

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1881

C₃H₂O₃

vinylene carbonate

1882

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1883

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1884

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1885

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1886

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1887

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1888

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1889

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1890

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1891

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1892

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1893

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1894

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1895

C₄H₅NS

4-Methylthiazole

¹A

C₁

1896

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1897

C₅H₆O

2H-Pyran

1898

C₅H₆O

2-methylfuran

¹A^'

C_s

1899

C₅H₆O

3-Methylfuran

¹A^'

C_s

1900

C₅H₆O

Pentadienal

1901

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1902

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1903

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1904

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1905

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1906

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1907

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1908

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1909

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1910

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1911

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1912

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1913

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1914

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1915

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1916

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1917

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1918

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1919

C₄H₇NO

Methacrylamide

¹A

C₁

1920

C₄H₇NO

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

¹A^'

C₁

1921

HCONH₂CN₂H₄

formamide aminomethanimine dimer

¹A

C₁

1922

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1923

C₃H₇ONO

Propyl nitrite

¹A

C₁

1924

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1925

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1926

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1927

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1928

NH₂COOC₂H₅

Urethane

¹A

C₁

1929

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1930

C₅H₈O

Cyclopentanone

¹A

C₂

1931

C₅H₈O

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

¹A

C₁

1932

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1933

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1934

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1935

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1936

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1937

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1938

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1939

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1940

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1941

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1942

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1943

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1944

C₄H₉NO

Butanamide

¹A

C₁

1945

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1946

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1947

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1948

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1949

C₅H₁₀O

2-Pentanone

¹A

C₁

1950

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1951

C₅H₁₀O

Cyclopentanol

¹A

C₁

1952

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1953

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1954

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1955

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1956

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1957

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1958

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1959

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1960

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1961

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1962

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

1963

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1964

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

1965

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

1966

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

1967

C₅H₁₂O

1-Pentanol

¹A^'

C_s

1968

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

1969

C₅H₁₂O

2-Pentanol

¹A

C₁

1970

C₅H₁₂O

3-Pentanol

¹A

C₁

1971

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

1972

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

1973

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

1974

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

1975

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

1976

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

1977

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

1978

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

1979

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

1980

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

1981

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

1982

C₅H₁₂S

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

¹A^'

C₁

1983

C₄F₂

difluorobutadiyne

1984

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1985

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

1986

B₂F₄

Diboron tetrafluoride

¹A_G

D_2h

1987

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1988

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

1989

C₂ClF₃

Ethene, chlorotrifluoro-

1990

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1991

CFClCClF

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

¹A_G

C_2h

1992

CFClCFCl

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

¹A₁

C_2v

1993

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

1994

C₂Br₄

tetrabromoethene

1995

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1996

SiF₅^-

silicon pentafluoride anion

1997

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1998

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1999

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

2000

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

2001

SF₅

Sulfur pentafluoride

²A₁

C_4v

2002

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

2003

ClF₅

chlorinepentafluoride

¹A₁

C_4v

2004

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

2005

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

2006

CHFClCHClF

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

¹A_G

C_i

2007

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

2008

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

2009

CHFClCHFCl

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

¹A

C₂

2010

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

2011

CHCl₂CHCl₂

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

2012

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

2013

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

2014

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

2015

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

2016

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

2017

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

2018

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

2019

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

2020

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

2021

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

2022

C₄H₈Cl₂

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

¹A_g

C_i

2023

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

2024

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

2025

C₄H₈O₂

Butanoic acid

¹A

C₁

2026

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

2027

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

2028

C₆H₅CH₃

toluene

¹A^'

C_s

2029

C₇H₁₂

Norbornane

¹A₁

C_2v

2030

C₇H₁₄

cycloheptane

¹A

C₂

2031

C₇H₁₆

2-methylhexane

¹A

C₁

2032

C₇H₁₆

3-methylhexane

¹A

C₁

2033

CH(CN)₃

tricyanomethane

2034

HN=C=C(CN)₂

Dicyanoketenimine

2035

C₆H₅NH₂

aniline

¹A^'

C_s

2036

C₆H₁₃N

cyclohexanamine

¹A

C₁

2037

C₆H₁₅N

triethylamine

¹A

C₃

2038

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

2039

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

2040

C₅H₄O₂

furfural

¹A^'

OCCO cis

2041

C₅H₄O₂

furfural

¹A^'

OCCO trans

2042

C₆H₅O

phenoxy radical

²B₁

C_2v

2043

C₆H₅OH

phenol

¹A^'

C_s

2044

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

2045

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

2046

C₅H₈O₂

Acetylacetone

¹A

C₂

2047

C₇H₁₀

Norbornene

2048

C₆H₁₂O

Oxepane

2049

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

2050

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

2051

F₂CCCF₂

tetrafluoroallene

2052

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

2053

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

2054

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

2055

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

2056

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

2057

SeF₆

Selenium hexafluoride

¹A_1G

O_h

2058

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

2059

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

2060

C₆H₅F

Fluorobenzene

¹A₁

C_2v

2061

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2062

C₈H₆

Calicene

¹A₁

C_2v

2063

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

2064

C₈H₆

Pentalene

¹A_g

C_2h

2065

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2066

C₈H₈

cubane

¹A_1G

O_h

2067

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

2068

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

2069

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

2070

C₈H₁₆

cyclooctane

¹A₁

D_4d

2071

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

2072

C₈H₁₈

Octane

¹A_G

C_2h

2073

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2074

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

2075

S₄N₄

Tetrasulfur tetranitride

2076

S₈

Octasulfur

¹A₁

D_4d

2077

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2078

C₅H₉NO₂

Proline

¹A

C₁

2079

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

2080

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

2081

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

2082

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2083

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

2084

CF₂ClCF₂Cl

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

¹A_g

C_2h

2085

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2086

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2087

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2088

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2089

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

2090

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

2091

C₆H₄Cl₂

1,4-dichlorobenzene

2092

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2093

C₉H₈

Indene

¹A^'

C_s

2094

C₉H₈

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

¹A₁

D_2d

2095

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2096

C₉H₂₀

Nonane

¹A₁

C_2v

2097

C(CN)₄

tetracyanomethane

¹A₁

T_d

2098

C₅H₄N₄

purine

¹A

C_s

2099

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2100

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

2101

CH₃COC₆H₅

acetophenone

¹A

C₁

2102

C₃Cl₃N₃

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

¹A₁^'

D_3h

2103

C₃F₆

hexafluoropropene

2104

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

2105

C₈H₁₈O

1-Octanol

2106

C₁₀H₈

Azulene

¹A₁

C_2v

2107

C₁₀H₈

naphthalene

¹A_g

D_2h

2108

C₁₀H₁₀

bullvalene

2109

C₁₀H₁₆

adamantane

¹A₁

T_d

2110

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2111

C₁₀H₂₂

Decane

¹A_G

C_2h

2112

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2113

C₄F₆

perfluorobutadiene

¹A

C₂

2114

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2115

C₃F₈

perfluoropropane

¹A₁

C_2v

2116

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2117

C₁₂H₈

biphenylene

¹A_g

D_2h

2118

C₁₂H₁₀

Heptalene

¹A

C₂

2119

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

2120

S₂F₁₀

disulphur decafluoride

2121

C₁₃H₁₀

Fluorene

2122

C₁₄H₁₀

Anthracene

¹A_g

D_2h

2123

C₁₄H₁₄

Bibenzyl

¹A

C₂

2124

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2125

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2126

C₁₆H₁₀

Pyrene

¹A_g

D_2h

2127

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2128

C₂₄H₁₂

Coronene

¹A_1G

D_6h

2129

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	HeH	Helium hydride	heh
5	Cu	Copper atom	cu
6	Ca	Calcium atom	ca
7	Zn	Zinc atom	zn
8	Zn^-	Zinc atom anion	zn-
9	Zn⁺	Zinc atom cation	zn+
10	Ti	Titanium atom	ti
11	Ti^-	Titanium atom anion	ti-
12	Ti⁺	Titanium atom cation	ti+
13	Sn	Tin atom	sn
14	Sn⁺	Tin cation	sn+
15	SnH₄	Stannane	snh4
16	Sb	Antimony atom	sb
17	SbH	Antimony monohydride	sbh
18	SbH₃	Stibine	sbh3
19	Cr	Chromium atom	cr
20	Te	Tellurium atom	te
21	Te⁺	Tellurium atom cation	te+
22	TeH	Telluryl radical	teh
23	H₂Te	Hydrogen Telluride	h2te
24	Mn	Manganese atom	mn
25	I	Iodine atom	iodine
26	I^-	Iodine atom anion	iodine-
27	I⁺	Iodine atom cation	iodine+
28	HI	Hydrogen iodide	hi
29	HI⁺	Hydrogen iodide cation	hi+
30	H₂I⁺	Iodonium	h2i+
31	Fe	Iron atom	fe
32	Xe	Xenon atom	xe
33	XeH⁺	Xenon, protonated	xeh+
34	Co	Cobalt atom	cobalt
35	Ni	Nickel atom	ni
36	Cu₂	Copper diatomic	cu2
37	CuCH₃	monomethyl copper	cuch3
38	AlN	Aluminum nitride	aln
39	TiN	Titanium mononitride	tin
40	SbN	Antimony nitride	sbn
41	HNC	hydrogen isocyanide	hnc
42	CuO	Copper Monoxide	cuo
43	SeS	Selenium monosulfide	ses
44	TeO	Tellurium monoxide	teo
45	Te₂	Tellurium diatomic	te2
46	CaOH	Calcium monohydroxide	caoh
47	CuF	Copper monofluoride	cuf
48	CuCl	Copper monochloride	cucl
49	NaBr	Sodium Bromide	nabr
50	LiI	Lithium Iodide	lii
51	NaI	Sodium Iodide	nai
52	KI	Potassium Iodide	ki
53	CaF	Calcium monofluoride	caf
54	CaCl	calcium monochloride	cacl
55	ZnF^-	Zinc monofluoride anion	znf-
56	ZnF⁺	Zinc monofluoride cation	znf+
57	AlI	Aluminum monoiodide	ali
58	CF^-	carbon monofluoride anion	cf-
59	SbF	Antimony monofluoride	sbf
60	SbCl	Antimony monochloride	sbcl
61	IO	Iodine monoxide	io
62	IF	Iodine monofluoride	if
63	ICl	Iodine monochloride	icl
64	IBr	Iodine monobromide	ibr
65	I₂	Iodine diatomic	i2
66	I₂⁺	Iodine diatomic cation	i2+
67	HOI	Hypoiodous acid	hoi
68	FHF	Hydrogen difluoride	fhf
69	H₂F₂	Hydrogen fluoride dimer	h2f2
70	CH₃I	methyl iodide	ch3i
71	SiH₃I	Silyl Iodide	sih3i
72	CuCN	Copper cyanide	cucn
73	HCNN	diazomethyl radical	hcnn
74	NH₂BHNH₂	diaminoborane	nh2bhnh2
75	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
76	SCTe	Carbon sulfide Telluride	scte
77	TeO₂	Tellurium Dioxide	teo2
78	CS₂H⁺	Carbon disulfide, protonated	cs2h+
79	HNNO	nitrosoazane	hnno
80	CH₃CO^-	Acetyl anion	ch3co-
81	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
82	ICN	Cyanogen iodide	icn
83	CaF₂	Calcium difluoride	caf2
84	INO	Nitrosyl iodide	ino
85	I₃^-	triiodide	i3-
86	CH₂FI	fluoroiodomethane	ch2fi
87	CH₂ClI	chloroiodomethane	ch2cli
88	CH₂BrI	bromoiodomethane	ch2bri
89	CH₂I₂	Diiodomethane	ch2i2
90	CH₂CHF⁺	fluoroethene cation	ch2chf+
91	C₂H₃I	Vinyl iodide	c2h3i
92	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
93	C₂H₅I	Ethyl iodide	c2h5i
94	XeF₂	Xenon difluoride	xef2
95	B(CH₃)₃	trimethylborane	bme3
96	SiH(CH₃)₃	trimethylsilane	trimsi
97	C₃H₇N	Azetidine	azet
98	C₂H₈N₂	Ethylenediamine	ethdiam
99	Li₂O₂	dilithium dioxide	li2o2
100	TeO₃	Tellurium trioxide	teo3
101	C₂H₂CO	cyclopropenone	c2h2co
102	HCCCHO	2-propynal	hcccho
103	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
104	H₂CS₃	thiocarbonic acid	h2cs3
105	NH₂CONH₂⁺	Urea cation	urea+
106	C₂H₄O₂	1,3-dioxetane	c2h4o2
107	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
108	CH₃OOCH₃	dimethylperoxide	dmp
109	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
110	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
111	Na₂F₂	Sodium Fluoride Dimer	na2f2
112	AlBr₃	Aluminum Bromide	albr3
113	ClO₃	Chlorine trioxide	clo3
114	BrO₃^-	Bromate anion	bro3-
115	SeOCl₂	selenium oxychloride	seocl2
116	SbF₃	Antimony Trifluoride	sbf3
117	SbCl₃	Antimony Trichloride	sbcl3
118	AsBr₃	Arsenic tribromide	asbr3
119	NI₃	Nitrogen triiodide	ni3
120	PI₃	Phosphorus triiodide	pi3
121	IF₃	iodone trifluoride	if3
122	CHF₂I	difluoroiodomethane	chf2i
123	CHFClI	fluorochloroiodomethane	chfcli
124	CHCl₂I	dichloroiodomethane	chcl2i
125	CHI₃	Iodoform	chi3
126	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
127	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
128	CH₂CFCH₃	2-fluoropropene	2fpro
129	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
130	C₅H₇	1,3-pentadienyl radical	pdyl
131	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
132	C₂H₃N₃	1H-1,2,4-Triazole	c288880
133	C₄H₅N	2H-pyrrole	pyrrole2
134	C₄H₅N	3H-pyrrole	pyrrole3
135	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
136	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
137	CaCO₃	Calcium Carbonate	caco3
138	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
139	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
140	C₄H₄O⁺	Furan cation	furan+
141	C₃H₄O₂	propanedial	propanedial
142	C₃H₄O₂	propenalol	propenalol
143	C₂H₄O₃	trioxolane124	triox
144	C₄H₆O	cis-2-butenal	butenal2c
145	C₄H₆O	Furan, 2,5-dihydro-	furan25h
146	C₄H₈O	Furan, tetrahydro-	thf
147	C₄H₁₀O⁺	1-Butanol cation	butanol1+
148	TiCl₄	Titanium tetrachloride	ticl4
149	CCl₄⁺	Carbon tetrachloride cation	ccl4+
150	CF₃I	trifluoroiodomethane	cf3i
151	CCl₃I	trichloroiodomethane	ccl3i
152	CFClBrI	fluorochlorobromoiodomethane	cfclbri
153	CF₂I₂	difluorodiiodomethane	cf2i2
154	CCl₂I₂	dichlorodiiodomethane	ccl2i2
155	CBr₃I	tribromoiododmethane	cbr3i
156	CI₄	tetraiodomethane	ci4
157	SiI₄	silicon tetraiodide	sii4
158	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
159	CHClCCHCl	1,3-dichloroallene	chclcchcl
160	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
161	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
162	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
163	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
164	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
165	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
166	C₄H₉F	1-fluorobutane	butaf1
167	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
168	XeF₄	Xenon tetrafluoride	xef4
169	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
170	C₆H₆⁺	Benzene cation	c6h6+
171	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
172	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
173	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
174	C₆H₁₂	3-methylenepentane	c760214
175	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
176	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
177	C₅H₅N	E-2,4-pentadienenitrile	bdcn
178	Li₂CO₃	Lithium Carbonate	li2co3
179	C₄H₄O₂	2(5H)-Furanone	furanone
180	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
181	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
182	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
183	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
184	C₅H₁₀O	Pentanal	pal
185	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
186	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
187	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
188	C₂FCl₃	fluorotrichloroethene	c2fcl3
189	SbCl₅	Antimony pentachloride	sbcl5
190	BrF₅	bromine pentafluoride	brf5
191	IF₅	pentafluoroiodine	if5
192	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
193	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
194	C₇H₈	cycloheptatriene	cht
195	C₇H₈	Norbornadiene	norbor
196	C₇H₈	Quadricyclane	qucy
197	C₆H₇N	2-Methylpyridine	mp
198	N₂O₅	Dinitrogen pentoxide	n2o5
199	C₆H₆O	2,4-Cyclohexadienone	c24599573
200	C₆H₅SH	Benzenethiol	phsh
201	C₄H₈O₂S	Sulfolane	sulfolane
202	CH(C₂H₃)₃	trivinyl methane	tvm
203	C₆H₁₂O	hexanal	c6h12o
204	CF₃COCl	trifluoroacetyl chloride	cf3cocl
205	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
206	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
207	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
208	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
209	C₆H₅Br	bromobenzene	bzbr
210	C₈H₈	cyclooctatetraene	cot
211	CH₃C₆H₄CH₃	meta-xylene	mxylene
212	CH₃C₆H₄CH₃	paraxylene	pxylene
213	C₆H₅CN	phenyl cyanide	phcn
214	C₄O₄^--	squarate dianion	c4o4--
215	C₆H₄O₂	parabenzoquinone	pbq
216	C₄H₄N₂O₂	Uracil	uracil
217	C₆H₅OCH₃	Anisole	anisole
218	C₆H₁₂O₂	Hexanoic acid	hexa
219	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
220	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
221	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
222	IF₇	Iodine heptafluoride	if7
223	C₆H₄F₂	metadifluorobenzene	mdfb
224	C₈H₇N	Indole	indole
225	C₆H₅COOH	benzoic acid	benzo
226	Fe(CO)₅	Iron pentacarbonyl	ipc
227	Fe(C₅H₅)₂	ferrocene	fecp2
228	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
229	C₁₂H₈	Acenaphthylene	acenaph
230	C₁₂H₁₀	biphenyl	biphenyl
231	C₆F₆	hexafluorobenzene	c6f6
232	C₁₄H₁₀	Phenanthrene	phenanthrene
233	C₁₈H₁₂	Tetracene	tetracene

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

HeH

Helium hydride

heh

Copper atom

Calcium atom

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

Titanium atom

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

Cu₂

Copper diatomic

cu2

CuCH₃

monomethyl copper

cuch3

AlN

Aluminum nitride

aln

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

HNC

hydrogen isocyanide

hnc

CuO

Copper Monoxide

cuo

SeS

Selenium monosulfide

ses

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

CaOH

Calcium monohydroxide

caoh

CuF

Copper monofluoride

cuf

CuCl

Copper monochloride

cucl

NaBr

Sodium Bromide

nabr

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

CaF

Calcium monofluoride

caf

CaCl

calcium monochloride

cacl

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

AlI

Aluminum monoiodide

ali

CF^-

carbon monofluoride anion

cf-

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

Iodine monoxide

Iodine monofluoride

ICl

Iodine monochloride

icl

IBr

Iodine monobromide

ibr

I₂

Iodine diatomic

I₂⁺

Iodine diatomic cation

i2+

HOI

Hypoiodous acid

hoi

FHF

Hydrogen difluoride

fhf

H₂F₂

Hydrogen fluoride dimer

h2f2

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

CH₃CO^-

Acetyl anion

ch3co-

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

ICN

Cyanogen iodide

icn

CaF₂

Calcium difluoride

caf2

INO

Nitrosyl iodide

ino

I₃^-

triiodide

i3-

CH₂FI

fluoroiodomethane

ch2fi

CH₂ClI

chloroiodomethane

ch2cli

CH₂BrI

bromoiodomethane

ch2bri

CH₂I₂

Diiodomethane

ch2i2

CH₂CHF⁺

fluoroethene cation

ch2chf+

C₂H₃I

Vinyl iodide

c2h3i

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

C₂H₅I

Ethyl iodide

c2h5i

XeF₂

Xenon difluoride

xef2

B(CH₃)₃

trimethylborane

bme3

SiH(CH₃)₃

trimethylsilane

trimsi

C₃H₇N

Azetidine

azet

C₂H₈N₂

Ethylenediamine

ethdiam

Li₂O₂

dilithium dioxide

li2o2

100

TeO₃

Tellurium trioxide

teo3

101

C₂H₂CO

cyclopropenone

c2h2co

102

HCCCHO

2-propynal

hcccho

103

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

104

H₂CS₃

thiocarbonic acid

h2cs3

105

NH₂CONH₂⁺

Urea cation

urea+

106

C₂H₄O₂

1,3-dioxetane

c2h4o2

107

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

108

CH₃OOCH₃

dimethylperoxide

dmp

109

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

110

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

111

Na₂F₂

Sodium Fluoride Dimer

na2f2

112

AlBr₃

Aluminum Bromide

albr3

113

ClO₃

Chlorine trioxide

clo3

114

BrO₃^-

Bromate anion

bro3-

115

SeOCl₂

selenium oxychloride

seocl2

116

SbF₃

Antimony Trifluoride

sbf3

117

SbCl₃

Antimony Trichloride

sbcl3

118

AsBr₃

Arsenic tribromide

asbr3

119

NI₃

Nitrogen triiodide

ni3

120

PI₃

Phosphorus triiodide

pi3

121

IF₃

iodone trifluoride

if3

122

CHF₂I

difluoroiodomethane

chf2i

123

CHFClI

fluorochloroiodomethane

chfcli

124

CHCl₂I

dichloroiodomethane

chcl2i

125

CHI₃

Iodoform

chi3

126

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

127

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

128

CH₂CFCH₃

2-fluoropropene

2fpro

129

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

130

C₅H₇

1,3-pentadienyl radical

pdyl

131

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

132

C₂H₃N₃

1H-1,2,4-Triazole

c288880

133

C₄H₅N

2H-pyrrole

pyrrole2

134

C₄H₅N

3H-pyrrole

pyrrole3

135

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

136

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

137

CaCO₃

Calcium Carbonate

caco3

138

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

139

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

140

C₄H₄O⁺

Furan cation

furan+

141

C₃H₄O₂

propanedial

142

C₃H₄O₂

propenalol

143

C₂H₄O₃

trioxolane124

triox

144

C₄H₆O

cis-2-butenal

butenal2c

145

C₄H₆O

Furan, 2,5-dihydro-

furan25h

146

C₄H₈O

Furan, tetrahydro-

thf

147

C₄H₁₀O⁺

1-Butanol cation

butanol1+

148

TiCl₄

Titanium tetrachloride

ticl4

149

CCl₄⁺

Carbon tetrachloride cation

ccl4+

150

CF₃I

trifluoroiodomethane

cf3i

151

CCl₃I

trichloroiodomethane

ccl3i

152

CFClBrI

fluorochlorobromoiodomethane

cfclbri

153

CF₂I₂

difluorodiiodomethane

cf2i2

154

CCl₂I₂

dichlorodiiodomethane

ccl2i2

155

CBr₃I

tribromoiododmethane

cbr3i

156

CI₄

tetraiodomethane

ci4

157

SiI₄

silicon tetraiodide

sii4

158

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

159

CHClCCHCl

1,3-dichloroallene

chclcchcl

160

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

161

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

162

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

163

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

164

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

165

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

166

C₄H₉F

1-fluorobutane

butaf1

167

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

168

XeF₄

Xenon tetrafluoride

xef4

169

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

170

C₆H₆⁺

Benzene cation

c6h6+

171

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

172

C₆H₁₂

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

dmcb12t

173

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

174

C₆H₁₂

3-methylenepentane

c760214

175

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

176

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

177

C₅H₅N

E-2,4-pentadienenitrile

bdcn

178

Li₂CO₃

Lithium Carbonate

li2co3

179

C₄H₄O₂

2(5H)-Furanone

furanone

180

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

181

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

182

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

183

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

184

C₅H₁₀O

Pentanal

pal

185

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

186

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

187

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

188

C₂FCl₃

fluorotrichloroethene

c2fcl3

189

SbCl₅

Antimony pentachloride

sbcl5

190

BrF₅

bromine pentafluoride

brf5

191

IF₅

pentafluoroiodine

if5

192

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

193

C₄H₈Cl₂

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

c2211678

194

C₇H₈

cycloheptatriene

cht

195

C₇H₈

Norbornadiene

norbor

196

C₇H₈

Quadricyclane

qucy

197

C₆H₇N

2-Methylpyridine

198

N₂O₅

Dinitrogen pentoxide

n2o5

199

C₆H₆O

2,4-Cyclohexadienone

c24599573

200

C₆H₅SH

Benzenethiol

phsh

201

C₄H₈O₂S

Sulfolane

sulfolane

202

CH(C₂H₃)₃

trivinyl methane

tvm

203

C₆H₁₂O

hexanal

c6h12o

204

CF₃COCl

trifluoroacetyl chloride

cf3cocl

205

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

206

CF₃CHCl₂

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

cf3chcl2

207

CHCl₂CClF₂

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

chcl2cclf2

208

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

209

C₆H₅Br

bromobenzene

bzbr

210

C₈H₈

cyclooctatetraene

cot

211

CH₃C₆H₄CH₃

meta-xylene

mxylene

212

CH₃C₆H₄CH₃

paraxylene

pxylene

213

C₆H₅CN

phenyl cyanide

phcn

214

C₄O₄^--

squarate dianion

c4o4--

215

C₆H₄O₂

parabenzoquinone

pbq

216

C₄H₄N₂O₂

Uracil

uracil

217

C₆H₅OCH₃

Anisole

anisole

218

C₆H₁₂O₂

Hexanoic acid

hexa

219

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

220

CF₂ClCFCl₂

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

cf2clcfcl2

221

CF₃CCl₃

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

cf3ccl3

222

IF₇

Iodine heptafluoride

if7

223

C₆H₄F₂

metadifluorobenzene

mdfb

224

C₈H₇N

Indole

indole

225

C₆H₅COOH

benzoic acid

benzo

226

Fe(CO)₅

Iron pentacarbonyl

ipc

227

Fe(C₅H₅)₂

ferrocene

fecp2

228

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

229

C₁₂H₈

Acenaphthylene

acenaph

230

C₁₂H₁₀

biphenyl

231

C₆F₆

hexafluorobenzene

c6f6

232

C₁₄H₁₀

Phenanthrene

phenanthrene

233

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. HF vs MP2 Bad vib. Calc. vs exp. 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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