CCCBDB List of Species with completed calculations

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List of which calculations are completed at HF /LANL2DZ

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count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	HeH⁺	Helium hydride cation	¹Σ	C_∞v
12	Li	Lithium atom	²S	K_h
13	Li^-	Lithium atom anion	¹S	K_h
14	Li⁺	Lithium atom cation	¹S	K_h
15	Na	Sodium atom	²S	K_h
16	Na^-	Sodium atom anion	¹S	K_h
17	K	Potassium atom	²S	K_h
18	K^-	Potassium atom anion	¹S	K_h
19	K⁺	Potassium atom cation	¹S	K_h
20	Cu	Copper atom	²S	K_h
21	Cu^-	Copper atom anion	¹S	K_h
22	Cu⁺	Copper atom cation	¹S	K_h
23	LiH	Lithium Hydride	¹Σ	C_∞v
24	LiH^-	lithium hydride anion	²Σ	C_∞v
25	LiH⁺	lithium hydride cation	²Σ	C_∞v
26	NaH	sodium hydride	¹Σ	C_∞v
27	NaH^-	sodium hydride anion	²Σ	C_∞v
28	NaH⁺	sodium hydride cation	²Σ	C_∞v
29	KH	Potassium hydride	¹Σ	C_∞v
30	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
31	CuH	Copper monohydride	¹Σ	C_∞v
32	Be	Beryllium atom	¹S	K_h
33	Be^-	Beryllium atom anion	²P	K_h
34	Be⁺	Beryllium atom cation	²S	K_h
35	Mg	Magnesium atom	¹S	K_h
36	Mg^-	Magnesium atom anion	²P	K_h
37	Mg⁺	Magnesium atom cation	²S	K_h
38	Ca	Calcium atom	¹S	K_h
39	Ca^-	Calcium atom anion	²D	K_h
40	Ca⁺	Calcium atom cation	²S	K_h
41	Zn	Zinc atom	¹S	K_h
42	BeH	beryllium monohydride	²Σ	C_∞v
43	BeH^-	berylium monohydride anion	¹Σ	C_∞v
44	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
45	MgH	magnesium monohydride	²Σ	C_∞v
46	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
47	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
48	CaH	Calcium monohydride	²Σ	C_∞v
49	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
50	TiH	Titanium monohydride	⁴Φ	C_∞v
51	ZnH	Zinc monohydride	²Σ	C_∞v
52	ZnH⁺	Zinc, protonated
53	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
54	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
55	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
56	BeH₂⁺	Beryllium dihydride cation
57	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
58	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
59	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
60	B	Boron atom	²P	K_h
61	B	Boron atom	⁴P	K_h
62	B^-	Boron atom anion	³P	K_h
63	B⁺	Boron atom cation	¹S	K_h
64	Al	Aluminum atom	²P	K_h
65	Al^-	Aluminum atom anion	³P	K_h
66	Al⁺	Aluminum atom cation	¹S	K_h
67	Sc	Scandium atom	²D	K_h
68	Sc⁺	Scandium cation	³D	K_h
69	Ga	Gallium atom	²P
70	Ga^-	Gallium atom anion	³P	O_h
71	Ga⁺	Gallium atom cation	¹S
72	BH	Boron monohydride	¹Σ	C_∞v
73	BH	Boron monohydride	³Π	C_∞v
74	BH^-	boron monohydride anion	²Π	C_∞v
75	BH^-	boron monohydride anion	⁴Σ	C_∞v
76	BH⁺	boron monohydride cation	²Σ	C_∞v
77	AlH	aluminum monohydride	¹Σ	C_∞v
78	AlH^-	aluminum monohydride anion	²Π	C_∞v
79	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
80	ScH	Scandium monohydride	¹Σ	C_∞v
81	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
82	GaH	Gallium monohydride	¹Σ	C_∞v
83	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
84	BH₂	boron dihydride	²A₁	C_2v
85	BH₂^-	boron dihydride anion	³B₁	C_2v
86	BH₂^-	boron dihydride anion	¹A₁	C_2v
87	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
88	AlH₂	aluminum dihydride	²A₁	C_2v
89	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
90	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
91	BH₃	boron trihydride	¹A₁^'	D_3h
92	BH₃^-	boron trihydride anion	²A₂^"	D_3h
93	BH₃⁺	boron trihydride cation	²E^'	D_3h
94	BH₃⁺	boron trihydride cation	²B₂	C_2v
95	BH₃⁺	boron trihydride cation		C_2v
96	AlH₃	aluminum trihydride	¹A₁^'	D_3h
97	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
98	AlH₃^-	aluminum trihydride anion		C_3v
99	AlH₃⁺	aluminum trihydride cation	²E	D_3h
100	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
101	ScH₃	Scandium trihydride	¹A₁^'	D_3h
102	ScH₃	Scandium trihydride	¹A₁	C_3v
103	GaH₃	Gallium trihydride	¹A₁^'	D_3h
104	BH₄	borohydride	²B₂	C_2v
105	BH₄^-	borohydride anion	¹A₁	T_d
106	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
107	C	Carbon atom	³P₀	K_h
108	C	Carbon atom	³P₁	K_h
109	C^-	Carbon atom anion	⁴S	K_h
110	C^-	Carbon atom anion	²D	K_h
111	C⁺	Carbon atom cation	²P	K_h
112	Si	Silicon atom	³P	K_h
113	Si	Silicon atom	¹S	K_h
114	Si^-	Silicon atom anion	⁴S	K_h
115	Si⁺	Silicon atom cation	²P	K_h
116	Ti	Titanium atom	³F	K_h
117	Ge	Germanium atom	³P	K_h
118	Ge^-	Germanium anion	⁴S	K_h
119	Ge⁺	Germanium cation	²P	K_h
120	Sn	Tin atom
121	Sn⁺	Tin cation
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 anion	²A₁	C_3v
157	CH₄⁺	Methane cation	²B₁	C_2v
158	CH₄⁺	Methane cation	²T₂	T_d
159	CH₄⁺	Methane cation	²B₂	D_2d
160	CHD₃	methane-d3	¹A₁	C_3v
161	SiH₂D₂	silane-d2
162	SiH₄	Silane	¹A₁	T_d
163	GeH₄	Germane	¹A₁	T_d
164	SnH₄	Stannane
165	SiH₅⁺	Silane, protonated
166	N	Nitrogen atom	⁴S	K_h
167	N^-	Nitrogen atom anion	³S	K_h
168	N⁺	Nitrogen atom cation	³P	K_h
169	P	Phosphorus atom	⁴S	K_h
170	P^-	Phosphorus atom anion	³P	K_h
171	P⁺	Phosphorus atom cation	³P	K_h
172	V	Vanadium atom	⁴F	K_h
173	V⁺	Vanadium atom cation	⁵D	K_h
174	As	Arsenic atomic	⁴S	K_h
175	As^-	Arsenic anion	³P	K_h
176	As⁺	Arsenic cation	³P	K_h
177	Sb	Antimony atom
178	NH	Imidogen	³Σ^-	C_∞v
179	NH	Imidogen	¹Σ⁺	C_∞v
180	NH^-	Imidogen anion	²Π	C_∞v
181	NH⁺	imidogen cation	²Π	C_∞v
182	PH	phosphorus monohydride	³Σ^-	C_∞v
183	PH	phosphorus monohydride	¹Δ	C_∞v
184	PH^-	phosphorus monohydride anion	²Π	C_∞v
185	PH⁺	phosphorus monohydride cation	²Π	C_∞v
186	AsH	Arsenic monohydride	³Σ	C_∞v
187	AsH	Arsenic monohydride	¹Σ	C_∞v
188	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
189	SbH	Antimony monohydride
190	ND₂	Amidogen-d2	²B₁	C_2v
191	NH₂	Amino radical	²B₁	C_2v
192	NH₂^-	amino anion	¹A₁	C_2v
193	NH₂⁺	Amino cation	³B₁	C_2v
194	NH₂⁺	Amino cation	¹A₁	C_2v
195	PH₂	Phosphino radical	²B₁	C_2v
196	PH₂^-	Phosphino anion	¹A₁	C_2v
197	PH₂⁺	Phosphino cation	¹A₁	C_2v
198	AsH₂	Arsenic dihydride	²A₁	C_2v
199	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
200	ND₃	Ammonia-d3	¹A₁	C_3v
201	NH₃	Ammonia	¹A₁	C_3v
202	NH₃^-	Ammonia anion	²A₁	C_3v
203	NH₃⁺	ammonia cation	²A₂^"	D_3h
204	PH₃	Phosphine	¹A₁	C_3v
205	PH₃⁺	Phosphine cation	²A₁	C_3v
206	AsH₃	Arsine	¹A₁	C_3v
207	AsH₃⁺	Arsine cation	²A₁	C_3v
208	SbH₃	Stibine
209	AsH₄⁺	Arsonium
210	NH₄	Ammonium radical
211	NH₄⁺	ammonium cation	¹A₁	T_d
212	PH₄	Phosphoranyl radical
213	PH₄⁺	phosphonium cation
214	O	Oxygen atom	³S	K_h
215	O^-	Oxygen atom anion	²P	K_h
216	O⁺	Oxygen atom cation	⁴S	K_h
217	S	Sulfur atom	³P	K_h
218	S	Sulfur atom
219	S^-	Sulfur atom anion	²P	K_h
220	S⁺	Sulfur atom cation	⁴S	K_h
221	Se	Selenium atom	³P	K_h
222	Se^-	Selenium atom anion	²P	K_h
223	Se⁺	Selenium atom cation	⁴S	K_h
224	Te	Tellurium atom
225	Te⁺	Tellurium atom cation
226	DO	Hydroxyl-d	²Π	C_∞v
227	OH	Hydroxyl radical	²Π	C_∞v
228	OH^-	hydroxide anion	¹Σ	C_∞v
229	OH⁺	hydoxyl cation	³Σ	C_∞v
230	OH⁺	hydoxyl cation	¹Σ	C_∞v
231	DS	Mercapto-d	²Π	C_∞v
232	HS	Mercapto radical	²Π	C_∞v
233	HS^-	mercapto anion	¹Σ	C_∞v
234	HS⁺	sulfur monohydride cation	³Σ	C_∞v
235	CrH	Chromium hydride	⁶Σ	C_∞v
236	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
237	HSe	Selenium monohydride	²Π	C_∞v
238	HSe^-	selenium monohydride anion	¹Σ	C_∞v
239	HSe⁺	selenium monohydride cation	³Σ	C_∞v
240	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
241	TeH	Telluryl radical
242	D₂O	Deuterium oxide	¹A₁	C_2v
243	H₂O	Water	¹A₁	C_2v
244	H₂O^-	water anion	²A₁	C_2v
245	H₂O^-	water anion	²A^'	C_s
246	H₂O⁺	water cation	²B₁	C_2v
247	HDO	Water-d1	¹A₁	C_2v
248	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
249	H₂S	Hydrogen sulfide	¹A₁	C_2v
250	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
251	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
252	H₂Se	Hydrogen selenide	¹A₁	C_2v
253	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
254	H₂Te	Hydrogen Telluride
255	H₃O⁺	hydronium cation	¹A₁	C_3v
256	H₃S⁺	Sulfonium cation	¹A₁	C_3v
257	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
258	F	Fluorine atom	²P	K_h
259	F^-	Fluorine atom anion	¹S	K_h
260	F⁺	Fluorine atom cation	³S	K_h
261	F⁺	Fluorine atom cation	¹D	K_h
262	Cl	Chlorine atom	²P	K_h
263	Cl^-	Chlorine atom anion	¹S	K_h
264	Cl⁺	Chlorine atom cation	³P	K_h
265	Cl⁺	Chlorine atom cation	¹D	K_h
266	Br	Bromine atom	²P	K_h
267	Br^-	Bromine atom anion	¹S	K_h
268	Br⁺	Bromine atom cation	³P	K_h
269	I	Iodine atom	²P	K_h
270	I^-	Iodine atom anion	¹S	K_h
271	I⁺	Iodine atom cation	³P	K_h
272	DF	Hydrofluoric acid-d	¹Σ	C_∞v
273	HF	Hydrogen fluoride	¹Σ	C_∞v
274	HF^-	hydrogen fluoride anion	²Σ	C_∞v
275	HF⁺	hydrogen fluoride cation	²Π	C_∞v
276	DCl	Hydrochloric acid-d	¹Σ	C_∞v
277	HCl	Hydrogen chloride	¹Σ	C_∞v
278	HCl^-	hydrogen chloride anion	²Σ	C_∞v
279	HCl⁺	hydrogen chloride cation	²Π	C_∞v
280	HBr	hydrogen bromide	¹Σ	C_∞v
281	HBr^-	hydrogen bromide anion	²Σ	C_∞v
282	HBr⁺	hydrogen bromide cation	²Π	C_∞v
283	HI	Hydrogen iodide	¹Σ	C_∞v
284	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
285	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
286	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
287	H₂I⁺	Iodonium
288	Ne	Neon atom	¹S	K_h
289	Ne	Neon atom
290	Ne^-	Neon atom anion	²S	K_h
291	Ne⁺	Neon atom cation	²P	K_h
292	Ar	Argon atom	¹S	K_h
293	Ar^-	Argon atom anion	²S	K_h
294	Ar⁺	Argon atom cation	²P	K_h
295	Kr	Krypton atom	¹S	K_h
296	Kr⁺	Krypton cation	²P	K_h
297	Xe	Xenon atom	¹S	K_h
298	HeLi⁺	Helium Lithium cation
299	NeH	neon hydrogen	²Σ	C_∞v
300	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
301	ArH⁺	Argon hydride cation	¹Σ	C_∞v
302	KrH⁺	Protonated Krypton	¹Σ	C_∞v
303	XeH⁺	Xenon, protonated	¹Σ	C_∞v
304	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
305	Li₂	Lithium diatomic	¹Σ_g	D_∞v
306	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
307	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
308	NaLi	lithium sodium	¹Σ	C_∞v
309	NaLi^-	lithium sodium anion	²Σ	C_∞v
310	NaLi⁺	lithium sodium cation	²Σ	C_∞v
311	LiK	Lithium Potassium	¹Σ	C_∞v
312	Na₂	Sodium diatomic	¹Σ_g	D_∞h
313	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
314	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
315	NaK	Sodium Potassium	¹Σ	C_∞v
316	NaK⁺	Sodium Potassium diatomic cation		1
317	K₂	Potassium diatomic	¹Σ_g	D_∞h
318	Cu₂	Copper diatomic	¹Σ_g	D_∞h
319	LiBe	Lithium Beryllium	²Σ	C_∞v
320	LiMg	Lithium magnesium	²Σ	C_∞v
321	NaBe	Sodium Beryllium	²Σ	C_∞v
322	NaMg	Sodium Magnesium	²Σ	C_∞v
323	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
324	Be₂	Beryllium diatomic	³Π_g	D_∞h
325	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
326	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
327	BeMg	Beryllium Magnesium	¹Σ	C_∞v
328	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
329	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
330	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
331	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
332	LiB	Lithium boride	³Π	C_∞v
333	LiAl	Lithium Aluminum
334	NaAl	Sodium aluminum	¹Σ	C_∞v
335	BeB	Beryllium monoboride	²Π	C_∞v
336	B₂	Boron diatomic	³Σ_g	D_∞h
337	B₂	Boron diatomic	¹Σ_g	D_∞h
338	B₂	Boron diatomic	⁵Σ_u	D_∞h
339	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
340	B₂⁺	Boron diatomic cation	²Π	D_∞h
341	BAl	Boron Aluminum	³Σ	C_∞v
342	Al₂	Aluminum diatomic	³Σ_g	D_∞h
343	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
344	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
345	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
346	BGa	Boron Gallium	³Σ	C_∞v
347	AlGa	Aluminum Gallium	³Σ	C_∞v
348	AlGa	Aluminum Gallium	¹Σ	C_∞v
349	Ga₂	Gallium diatomic	³P_iu
350	HBBH	Diborane(2)	³Σ_G	D_∞h
351	LiBH₄	Lithium borohydride	¹A₁	C_3v
352	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
353	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
354	B₂H₆	Diborane	¹A_g	D_2h
355	B₂H₆⁺	Diborane cation
356	Al₂H₆	dialane	¹A_G	D_2h
357	Ga₂H₆	digallane	¹A_G	D_2h
358	LiC	Lithium Carbide	⁴Σ	C_∞v
359	BeC	Beryllium Carbide	³Σ^-	C_∞v
360	BeC	Beryllium Carbide
361	CaC	Calcium monocarbide
362	BC	boron monocarbide	⁴Σ^-	C_∞v
363	BC	boron monocarbide	²Π	C_∞v
364	BC^-	boron monocarbide anion	³Π_u	C_∞v
365	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
366	BC⁺	boron monocarbide cation	³Σ	C_∞v
367	BC⁺	boron monocarbide cation	¹Σ	C_∞v
368	AlC	Aluminum carbide	⁴Σ	C_∞v
369	BSi	Boron silicide	⁴Σ	C_∞v
370	BSi	Boron silicide	²Σ	C_∞v
371	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
372	C₂	Carbon diatomic	³Π_u	D_∞h
373	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
374	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
375	C₂⁺	carbon diatomic cation	²Π	D_∞h
376	SiC	silicon monocarbide	³Σ	C_∞v
377	SiC	silicon monocarbide	¹Σ	C_∞v
378	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
379	Si₂	Silicon diatomic	³Σ_g	D_∞h
380	Si₂	Silicon diatomic	¹Σ_g	D_∞h
381	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
382	Si₂⁺	silcon diatomic cation	²Π	D_∞h
383	GeC	Germanium monocarbide	¹Σ	C_∞v
384	GeC	Germanium monocarbide
385	SiGe	Silicon Germanium
386	Ge₂	Germanium diatomic	³Σ_g	D_∞h
387	C₂H	Ethynyl radical	²Σ	C_∞v
388	C₂H^-	Ethynyl anion	¹Σ	C_∞v
389	C₂H⁺	Ethynyl cation	³Π	C_∞v
390	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
391	ZnCH₂	Zinc methylene	³B₁	C_2v
392	ZnCH₂	Zinc methylene	¹A₁	C_2v
393	ZnCH₂	Zinc methylene	¹A^'	C_s
394	C₂H₂	Acetylene	¹Σ_g	D_∞h
395	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
396	C₂H₂⁺	acetylene cation
397	CCH₂	vinylidene	¹A₁	C_2v
398	CCH₂	vinylidene	³B₂	C_2v
399	H₂CC^-	vinylidene anion
400	HCCH^-	acetylene anion
401	HCCH^-	acetylene anion
402	Si₂H₂	disilyne
403	Si₂H₂	disilyne
404	Si₂H₂	disilyne
405	Si₂H₂	disilyne
406	CH₃Li	methyl lithium	¹A₁	C_3v
407	CuCH₃	monomethyl copper	¹A₁	C_3v
408	ZnCH₃	Zinc monomethyl	²A₁	C_3v
409	CH₂BH	methyleneborane	¹A₁	C_2v
410	C₂H₃	vinyl	²A^'	C_s
411	C₂H₃^-	vinyl anion	¹A^'	C_s
412	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
413	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
414	C₂H₄	Ethylene	¹A_g	D_2h
415	C₂H₄^-	Ethylene anion	²B_2g	D_2h
416	C₂H₄^-	Ethylene anion	²A_g	C_2h
417	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
418	C₂H₄⁺	Ethylene cation	²B₃	D₂
419	CH₃CH	methylmethylene	³A^"	C_s
420	CH₂SiH₂	silaethylene	¹A₁	C_2v
421	Si₂H₄	Disilene
422	Si₂H₄	Disilene
423	Si₂H₄	Disilene
424	CH₃BH₂	methylborane	¹A^'	C_s
425	C₂H₅	Ethyl radical	²A^'	C_s
426	C₂H₅^-	Ethyl anion	¹A^'	C_s
427	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
428	C₂H₅⁺	Ethyl cation	¹A^'	C_s
429	C₂H₆	Ethane	¹A_1g	D_3d
430	C₂H₆	Ethane	¹A₁^'	D_3h
431	C₂H₆⁺	ethane cation	²B_g	C_2h
432	C₂H₆⁺	ethane cation	²A_g	C_i
433	CH₃SiH₃	methyl silane	¹A₁	C₃
434	Si₂H₆	disilane	¹E_u	D_3d
435	GeH₃CH₃	methyl germane	¹A₁	C_3v
436	C₂H₇⁺	Ethane, protonated	¹A	C₂
437	LiN	Lithium Nitride	³Σ	C_∞v
438	LiN	Lithium Nitride	¹Σ	C_∞v
439	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
440	LiP	Lithium monophosphide
441	LiP	Lithium monophosphide
442	BeN	Beryllium mononitride	⁴Σ	C_∞v
443	BeN	Beryllium mononitride	²Π	C_∞v
444	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
445	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
446	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
447	MgN	Magnesium Nitride
448	MgN	Magnesium Nitride
449	BN^-	boron nitride anion	²Σ	C_∞v
450	AlN^-	aluminum mononitride anion	²Σ	C_∞v
451	AlN⁺	aluminum mononitride cation	²Π	C_∞v
452	BP	Boron monophosphide	³Π	C_∞v
453	BP	Boron monophosphide	¹Σ	C_∞v
454	AlP	Aluminum monophosphide	³Σ	C_∞v
455	AlP	Aluminum monophosphide	³Π	C_∞v
456	AlP	Aluminum monophosphide	¹Σ	C_∞v
457	GaN	Gallium mononitride	³Π	C_∞v
458	GaN	Gallium mononitride	¹Σ	C_∞v
459	GaP	Gallium monophosphide	³Σ	C_∞v
460	GaP	Gallium monophosphide	¹Σ	C_∞v
461	GaAs	Gallium arsenide	³Π
462	GaAs	Gallium arsenide	¹Σ
463	BN	boron nitride	³Π	C_∞v
464	BN	boron nitride	¹Σ	C_∞v
465	BN⁺	boron nitride cation	²Π	C_∞v
466	AlN	Aluminum nitride	³Π_i	C_∞v
467	AlN	Aluminum nitride	¹Σ	C_∞v
468	CN	Cyano radical	²Σ	C_∞v
469	CN^-	cyanide anion	¹Σ	C_∞v
470	CN⁺	Cyano cation	¹Σ	C_∞v
471	CP	Carbon monophosphide	²Σ	C_∞v
472	CP^-	carbon monophosphide anion	¹Σ	C_∞v
473	CP⁺	carbon monophosphide cation	³Σ	C_∞v
474	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
475	SiN^-	silicon mononitride anion	¹Σ	C_∞v
476	SiN⁺	silicon mononitride cation	³Π	C_∞v
477	SiP	Silicon monophosphide	²Π	C_∞v
478	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
479	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
480	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
481	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
482	N₂	Nitrogen diatomic
483	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
484	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
485	PN	Phosphorus mononitride	¹Σ	C_∞v
486	PN^-	phosphorus nitride anion	²Π	C_∞v
487	PN⁺	phosphorus nitride cation	²Π	C_∞v
488	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
489	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
490	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
491	AsN	Arsenic mononitride	¹Σ	C_∞v
492	AsP	Arsenic monophosphide	¹Σ	C_∞v
493	As₂	Arsenic diatomic	¹Σ_g	D_∞h
494	HNB	hydrogen nitrogen boron	²Σ	C_∞v
495	HNC	hydrogen isocyanide	¹Σ	C_∞v
496	HCN	Hydrogen cyanide	¹Σ	C_∞v
497	HCN^-	Hydrogen cyanide anion	²A^'	C_s
498	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
499	HNC⁺	hydrogen isocyanide cation
500	HCP	Phosphaethyne	¹Σ	C_∞v

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

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

Potassium atom

²S

K_h

K^-

Potassium atom anion

¹S

K_h

K⁺

Potassium atom cation

¹S

K_h

Copper atom

²S

K_h

Cu^-

Copper atom anion

¹S

K_h

Cu⁺

Copper atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

Zinc atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH

Zinc monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹Σ_g

D_∞h

ZnH₂

Zinc hydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH

aluminum monohydride

¹Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

AlH₂

aluminum dihydride

²A₁

C_2v

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

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

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

AlH₃⁺

aluminum trihydride cation

²E

D_3h

100

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

101

ScH₃

Scandium trihydride

¹A₁^'

D_3h

102

ScH₃

Scandium trihydride

¹A₁

C_3v

103

GaH₃

Gallium trihydride

¹A₁^'

D_3h

104

BH₄

borohydride

²B₂

C_2v

105

BH₄^-

borohydride anion

¹A₁

T_d

106

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

107

Carbon atom

³P₀

K_h

108

Carbon atom

³P₁

K_h

109

C^-

Carbon atom anion

⁴S

K_h

110

C^-

Carbon atom anion

²D

K_h

111

C⁺

Carbon atom cation

²P

K_h

112

Silicon atom

³P

K_h

113

Silicon atom

¹S

K_h

114

Si^-

Silicon atom anion

⁴S

K_h

115

Si⁺

Silicon atom cation

²P

K_h

116

Titanium atom

³F

K_h

117

Germanium atom

³P

K_h

118

Ge^-

Germanium anion

⁴S

K_h

119

Ge⁺

Germanium cation

²P

K_h

120

Tin atom

121

Sn⁺

Tin cation

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 anion

²A₁

C_3v

157

CH₄⁺

Methane cation

²B₁

C_2v

158

CH₄⁺

Methane cation

²T₂

T_d

159

CH₄⁺

Methane cation

²B₂

D_2d

160

CHD₃

methane-d3

¹A₁

C_3v

161

SiH₂D₂

silane-d2

162

SiH₄

Silane

¹A₁

T_d

163

GeH₄

Germane

¹A₁

T_d

164

SnH₄

Stannane

165

SiH₅⁺

Silane, protonated

166

Nitrogen atom

⁴S

K_h

167

N^-

Nitrogen atom anion

³S

K_h

168

N⁺

Nitrogen atom cation

³P

K_h

169

Phosphorus atom

⁴S

K_h

170

P^-

Phosphorus atom anion

³P

K_h

171

P⁺

Phosphorus atom cation

³P

K_h

172

Vanadium atom

⁴F

K_h

173

V⁺

Vanadium atom cation

⁵D

K_h

174

Arsenic atomic

⁴S

K_h

175

As^-

Arsenic anion

³P

K_h

176

As⁺

Arsenic cation

³P

K_h

177

Antimony atom

178

Imidogen

³Σ^-

C_∞v

179

Imidogen

¹Σ⁺

C_∞v

180

NH^-

Imidogen anion

²Π

C_∞v

181

NH⁺

imidogen cation

²Π

C_∞v

182

phosphorus monohydride

³Σ^-

C_∞v

183

phosphorus monohydride

¹Δ

C_∞v

184

PH^-

phosphorus monohydride anion

²Π

C_∞v

185

PH⁺

phosphorus monohydride cation

²Π

C_∞v

186

AsH

Arsenic monohydride

³Σ

C_∞v

187

AsH

Arsenic monohydride

¹Σ

C_∞v

188

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

189

SbH

Antimony monohydride

190

ND₂

Amidogen-d2

²B₁

C_2v

191

NH₂

Amino radical

²B₁

C_2v

192

NH₂^-

amino anion

¹A₁

C_2v

193

NH₂⁺

Amino cation

³B₁

C_2v

194

NH₂⁺

Amino cation

¹A₁

C_2v

195

PH₂

Phosphino radical

²B₁

C_2v

196

PH₂^-

Phosphino anion

¹A₁

C_2v

197

PH₂⁺

Phosphino cation

¹A₁

C_2v

198

AsH₂

Arsenic dihydride

²A₁

C_2v

199

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

200

ND₃

Ammonia-d3

¹A₁

C_3v

201

NH₃

Ammonia

¹A₁

C_3v

202

NH₃^-

Ammonia anion

²A₁

C_3v

203

NH₃⁺

ammonia cation

²A₂^"

D_3h

204

PH₃

Phosphine

¹A₁

C_3v

205

PH₃⁺

Phosphine cation

²A₁

C_3v

206

AsH₃

Arsine

¹A₁

C_3v

207

AsH₃⁺

Arsine cation

²A₁

C_3v

208

SbH₃

Stibine

209

AsH₄⁺

Arsonium

210

NH₄

Ammonium radical

211

NH₄⁺

ammonium cation

¹A₁

T_d

212

PH₄

Phosphoranyl radical

213

PH₄⁺

phosphonium cation

214

Oxygen atom

³S

K_h

215

O^-

Oxygen atom anion

²P

K_h

216

O⁺

Oxygen atom cation

⁴S

K_h

217

Sulfur atom

³P

K_h

218

Sulfur atom

219

S^-

Sulfur atom anion

²P

K_h

220

S⁺

Sulfur atom cation

⁴S

K_h

221

Selenium atom

³P

K_h

222

Se^-

Selenium atom anion

²P

K_h

223

Se⁺

Selenium atom cation

⁴S

K_h

224

Tellurium atom

225

Te⁺

Tellurium atom cation

226

Hydroxyl-d

²Π

C_∞v

227

Hydroxyl radical

²Π

C_∞v

228

OH^-

hydroxide anion

¹Σ

C_∞v

229

OH⁺

hydoxyl cation

³Σ

C_∞v

230

OH⁺

hydoxyl cation

¹Σ

C_∞v

231

Mercapto-d

²Π

C_∞v

232

Mercapto radical

²Π

C_∞v

233

HS^-

mercapto anion

¹Σ

C_∞v

234

HS⁺

sulfur monohydride cation

³Σ

C_∞v

235

CrH

Chromium hydride

⁶Σ

C_∞v

236

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

237

HSe

Selenium monohydride

²Π

C_∞v

238

HSe^-

selenium monohydride anion

¹Σ

C_∞v

239

HSe⁺

selenium monohydride cation

³Σ

C_∞v

240

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

241

TeH

Telluryl radical

242

D₂O

Deuterium oxide

¹A₁

C_2v

243

H₂O

Water

¹A₁

C_2v

244

H₂O^-

water anion

²A₁

C_2v

245

H₂O^-

water anion

²A^'

C_s

246

H₂O⁺

water cation

²B₁

C_2v

247

HDO

Water-d1

¹A₁

C_2v

248

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

249

H₂S

Hydrogen sulfide

¹A₁

C_2v

250

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

251

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

252

H₂Se

Hydrogen selenide

¹A₁

C_2v

253

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

254

H₂Te

Hydrogen Telluride

255

H₃O⁺

hydronium cation

¹A₁

C_3v

256

H₃S⁺

Sulfonium cation

¹A₁

C_3v

257

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

258

Fluorine atom

²P

K_h

259

F^-

Fluorine atom anion

¹S

K_h

260

F⁺

Fluorine atom cation

³S

K_h

261

F⁺

Fluorine atom cation

¹D

K_h

262

Chlorine atom

²P

K_h

263

Cl^-

Chlorine atom anion

¹S

K_h

264

Cl⁺

Chlorine atom cation

³P

K_h

265

Cl⁺

Chlorine atom cation

¹D

K_h

266

Bromine atom

²P

K_h

267

Br^-

Bromine atom anion

¹S

K_h

268

Br⁺

Bromine atom cation

³P

K_h

269

Iodine atom

²P

K_h

270

I^-

Iodine atom anion

¹S

K_h

271

I⁺

Iodine atom cation

³P

K_h

272

Hydrofluoric acid-d

¹Σ

C_∞v

273

Hydrogen fluoride

¹Σ

C_∞v

274

HF^-

hydrogen fluoride anion

²Σ

C_∞v

275

HF⁺

hydrogen fluoride cation

²Π

C_∞v

276

DCl

Hydrochloric acid-d

¹Σ

C_∞v

277

HCl

Hydrogen chloride

¹Σ

C_∞v

278

HCl^-

hydrogen chloride anion

²Σ

C_∞v

279

HCl⁺

hydrogen chloride cation

²Π

C_∞v

280

HBr

hydrogen bromide

¹Σ

C_∞v

281

HBr^-

hydrogen bromide anion

²Σ

C_∞v

282

HBr⁺

hydrogen bromide cation

²Π

C_∞v

283

Hydrogen iodide

¹Σ

C_∞v

284

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

285

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

286

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

287

H₂I⁺

Iodonium

288

Neon atom

¹S

K_h

289

Neon atom

290

Ne^-

Neon atom anion

²S

K_h

291

Ne⁺

Neon atom cation

²P

K_h

292

Argon atom

¹S

K_h

293

Ar^-

Argon atom anion

²S

K_h

294

Ar⁺

Argon atom cation

²P

K_h

295

Krypton atom

¹S

K_h

296

Kr⁺

Krypton cation

²P

K_h

297

Xenon atom

¹S

K_h

298

HeLi⁺

Helium Lithium cation

299

NeH

neon hydrogen

²Σ

C_∞v

300

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

301

ArH⁺

Argon hydride cation

¹Σ

C_∞v

302

KrH⁺

Protonated Krypton

¹Σ

C_∞v

303

XeH⁺

Xenon, protonated

¹Σ

C_∞v

304

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

305

Li₂

Lithium diatomic

¹Σ_g

D_∞v

306

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

307

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

308

NaLi

lithium sodium

¹Σ

C_∞v

309

NaLi^-

lithium sodium anion

²Σ

C_∞v

310

NaLi⁺

lithium sodium cation

²Σ

C_∞v

311

LiK

Lithium Potassium

¹Σ

C_∞v

312

Na₂

Sodium diatomic

¹Σ_g

D_∞h

313

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

314

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

315

NaK

Sodium Potassium

¹Σ

C_∞v

316

NaK⁺

Sodium Potassium diatomic cation

317

K₂

Potassium diatomic

¹Σ_g

D_∞h

318

Cu₂

Copper diatomic

¹Σ_g

D_∞h

319

LiBe

Lithium Beryllium

²Σ

C_∞v

320

LiMg

Lithium magnesium

²Σ

C_∞v

321

NaBe

Sodium Beryllium

²Σ

C_∞v

322

NaMg

Sodium Magnesium

²Σ

C_∞v

323

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

324

Be₂

Beryllium diatomic

³Π_g

D_∞h

325

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

326

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

327

BeMg

Beryllium Magnesium

¹Σ

C_∞v

328

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

329

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

330

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

331

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

332

LiB

Lithium boride

³Π

C_∞v

333

LiAl

Lithium Aluminum

334

NaAl

Sodium aluminum

¹Σ

C_∞v

335

BeB

Beryllium monoboride

²Π

C_∞v

336

B₂

Boron diatomic

³Σ_g

D_∞h

337

B₂

Boron diatomic

¹Σ_g

D_∞h

338

B₂

Boron diatomic

⁵Σ_u

D_∞h

339

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

340

B₂⁺

Boron diatomic cation

²Π

D_∞h

341

BAl

Boron Aluminum

³Σ

C_∞v

342

Al₂

Aluminum diatomic

³Σ_g

D_∞h

343

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

344

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

345

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

346

BGa

Boron Gallium

³Σ

C_∞v

347

AlGa

Aluminum Gallium

³Σ

C_∞v

348

AlGa

Aluminum Gallium

¹Σ

C_∞v

349

Ga₂

Gallium diatomic

³P_iu

350

HBBH

Diborane(2)

³Σ_G

D_∞h

351

LiBH₄

Lithium borohydride

¹A₁

C_3v

352

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

353

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

354

B₂H₆

Diborane

¹A_g

D_2h

355

B₂H₆⁺

Diborane cation

356

Al₂H₆

dialane

¹A_G

D_2h

357

Ga₂H₆

digallane

¹A_G

D_2h

358

LiC

Lithium Carbide

⁴Σ

C_∞v

359

BeC

Beryllium Carbide

³Σ^-

C_∞v

360

BeC

Beryllium Carbide

361

CaC

Calcium monocarbide

362

boron monocarbide

⁴Σ^-

C_∞v

363

boron monocarbide

²Π

C_∞v

364

BC^-

boron monocarbide anion

³Π_u

C_∞v

365

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

366

BC⁺

boron monocarbide cation

³Σ

C_∞v

367

BC⁺

boron monocarbide cation

¹Σ

C_∞v

368

AlC

Aluminum carbide

⁴Σ

C_∞v

369

BSi

Boron silicide

⁴Σ

C_∞v

370

BSi

Boron silicide

²Σ

C_∞v

371

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

372

C₂

Carbon diatomic

³Π_u

D_∞h

373

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

374

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

375

C₂⁺

carbon diatomic cation

²Π

D_∞h

376

SiC

silicon monocarbide

³Σ

C_∞v

377

SiC

silicon monocarbide

¹Σ

C_∞v

378

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

379

Si₂

Silicon diatomic

³Σ_g

D_∞h

380

Si₂

Silicon diatomic

¹Σ_g

D_∞h

381

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

382

Si₂⁺

silcon diatomic cation

²Π

D_∞h

383

GeC

Germanium monocarbide

¹Σ

C_∞v

384

GeC

Germanium monocarbide

385

SiGe

Silicon Germanium

386

Ge₂

Germanium diatomic

³Σ_g

D_∞h

387

C₂H

Ethynyl radical

²Σ

C_∞v

388

C₂H^-

Ethynyl anion

¹Σ

C_∞v

389

C₂H⁺

Ethynyl cation

³Π

C_∞v

390

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

391

ZnCH₂

Zinc methylene

³B₁

C_2v

392

ZnCH₂

Zinc methylene

¹A₁

C_2v

393

ZnCH₂

Zinc methylene

¹A^'

C_s

394

C₂H₂

Acetylene

¹Σ_g

D_∞h

395

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

396

C₂H₂⁺

acetylene cation

397

CCH₂

vinylidene

¹A₁

C_2v

398

CCH₂

vinylidene

³B₂

C_2v

399

H₂CC^-

vinylidene anion

400

HCCH^-

acetylene anion

401

HCCH^-

acetylene anion

402

Si₂H₂

disilyne

403

Si₂H₂

disilyne

404

Si₂H₂

disilyne

405

Si₂H₂

disilyne

406

CH₃Li

methyl lithium

¹A₁

C_3v

407

CuCH₃

monomethyl copper

¹A₁

C_3v

408

ZnCH₃

Zinc monomethyl

²A₁

C_3v

409

CH₂BH

methyleneborane

¹A₁

C_2v

410

C₂H₃

vinyl

²A^'

C_s

411

C₂H₃^-

vinyl anion

¹A^'

C_s

412

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

413

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

414

C₂H₄

Ethylene

¹A_g

D_2h

415

C₂H₄^-

Ethylene anion

²B_2g

D_2h

416

C₂H₄^-

Ethylene anion

²A_g

C_2h

417

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

418

C₂H₄⁺

Ethylene cation

²B₃

D₂

419

CH₃CH

methylmethylene

³A^"

C_s

420

CH₂SiH₂

silaethylene

¹A₁

C_2v

421

Si₂H₄

Disilene

422

Si₂H₄

Disilene

423

Si₂H₄

Disilene

424

CH₃BH₂

methylborane

¹A^'

C_s

425

C₂H₅

Ethyl radical

²A^'

C_s

426

C₂H₅^-

Ethyl anion

¹A^'

C_s

427

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

428

C₂H₅⁺

Ethyl cation

¹A^'

C_s

429

C₂H₆

Ethane

¹A_1g

D_3d

430

C₂H₆

Ethane

¹A₁^'

D_3h

431

C₂H₆⁺

ethane cation

²B_g

C_2h

432

C₂H₆⁺

ethane cation

²A_g

C_i

433

CH₃SiH₃

methyl silane

¹A₁

C₃

434

Si₂H₆

disilane

¹E_u

D_3d

435

GeH₃CH₃

methyl germane

¹A₁

C_3v

436

C₂H₇⁺

Ethane, protonated

¹A

C₂

437

LiN

Lithium Nitride

³Σ

C_∞v

438

LiN

Lithium Nitride

¹Σ

C_∞v

439

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

440

LiP

Lithium monophosphide

441

LiP

Lithium monophosphide

442

BeN

Beryllium mononitride

⁴Σ

C_∞v

443

BeN

Beryllium mononitride

²Π

C_∞v

444

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

445

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

446

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

447

MgN

Magnesium Nitride

448

MgN

Magnesium Nitride

449

BN^-

boron nitride anion

²Σ

C_∞v

450

AlN^-

aluminum mononitride anion

²Σ

C_∞v

451

AlN⁺

aluminum mononitride cation

²Π

C_∞v

452

Boron monophosphide

³Π

C_∞v

453

Boron monophosphide

¹Σ

C_∞v

454

AlP

Aluminum monophosphide

³Σ

C_∞v

455

AlP

Aluminum monophosphide

³Π

C_∞v

456

AlP

Aluminum monophosphide

¹Σ

C_∞v

457

GaN

Gallium mononitride

³Π

C_∞v

458

GaN

Gallium mononitride

¹Σ

C_∞v

459

GaP

Gallium monophosphide

³Σ

C_∞v

460

GaP

Gallium monophosphide

¹Σ

C_∞v

461

GaAs

Gallium arsenide

³Π

462

GaAs

Gallium arsenide

¹Σ

463

boron nitride

³Π

C_∞v

464

boron nitride

¹Σ

C_∞v

465

BN⁺

boron nitride cation

²Π

C_∞v

466

AlN

Aluminum nitride

³Π_i

C_∞v

467

AlN

Aluminum nitride

¹Σ

C_∞v

468

Cyano radical

²Σ

C_∞v

469

CN^-

cyanide anion

¹Σ

C_∞v

470

CN⁺

Cyano cation

¹Σ

C_∞v

471

Carbon monophosphide

²Σ

C_∞v

472

CP^-

carbon monophosphide anion

¹Σ

C_∞v

473

CP⁺

carbon monophosphide cation

³Σ

C_∞v

474

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

475

SiN^-

silicon mononitride anion

¹Σ

C_∞v

476

SiN⁺

silicon mononitride cation

³Π

C_∞v

477

SiP

Silicon monophosphide

²Π

C_∞v

478

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

479

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

480

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

481

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

482

N₂

Nitrogen diatomic

483

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

484

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

485

Phosphorus mononitride

¹Σ

C_∞v

486

PN^-

phosphorus nitride anion

²Π

C_∞v

487

PN⁺

phosphorus nitride cation

²Π

C_∞v

488

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

489

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

490

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

491

AsN

Arsenic mononitride

¹Σ

C_∞v

492

AsP

Arsenic monophosphide

¹Σ

C_∞v

493

As₂

Arsenic diatomic

¹Σ_g

D_∞h

494

HNB

hydrogen nitrogen boron

²Σ

C_∞v

495

HNC

hydrogen isocyanide

¹Σ

C_∞v

496

HCN

Hydrogen cyanide

¹Σ

C_∞v

497

HCN^-

Hydrogen cyanide anion

²A^'

C_s

498

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

499

HNC⁺

hydrogen isocyanide cation

500

HCP

Phosphaethyne

¹Σ

C_∞v

501

HCP⁺

Phosphaethyne cation

502

NNH

Dinitrogen monohydride

²A^'

C_s

503

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

504

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

505

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

506

LiNH₂

lithium amide

507

HBNH

Boranimine

¹Σ

C_∞v

508

CNH₂

Aminomethylidyne radical

²B₂

C_2v

509

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

510

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

511

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

512

HCNH

methyleneazane

²A^'

CS cis

513

HCNH

methyleneazane

²A^'

CS trans

514

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

515

H₂NN

Isodiazene

516

N₂H₂

(E)-diazene

¹A_g

C_2h

517

N₂H₂

(Z)-Diazene

¹A₁

C_2v

518

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

519

CH₂NH

Methanimine

¹A^'

C_s

520

CH₂NH⁺

Methanimine cation

521

CHNH₂

aminomethylene

522

CHNH₂⁺

Aminocarbene cation

523

CH₂PH

Phosphaethene

¹A^'

C_s

524

BH₂NH₂

Boranamine

525

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

526

N₂H₄

Hydrazine

¹A

C₂

527

N₂H₄⁺

hydrazine cation

²A_G

C_2h

528

P₂H₄

Diphosphine

¹A

C₂

529

CH₃NH₂

methyl amine

¹A^'

C_s

530

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

531

CH₃PH₂

Methyl phosphine

¹A^'

C_s

532

SiH₃NH₂

Silane, amino

533

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

534

BH₃PH₃

borane phosphine

535

BH₃NH₃

borane ammonia

¹A₁

C_3v

536

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

537

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

538

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

539

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

540

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

541

N₂H₇⁺

ammonia ammonium dimer

542

LiO

lithium oxide

²Σ

C_∞v

543

LiO^-

lithium oxide anion

¹Σ

C_∞v

544

LiO^-

lithium oxide anion

³Σ

C_∞v

545

LiO⁺

lithium oxide cation

³Σ

C_∞v

546

LiO⁺

lithium oxide cation

¹Σ

C_∞v

547

LiS

Lithium monosulfide

²Π

C_∞v

548

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

549

NaO

sodium monoxide

²Σ

C_∞v

550

NaO^-

sodium oxide anion

¹Σ

C_∞v

551

NaO⁺

sodium oxide cation

³Σ

C_∞v

552

Potassium monoxide

²Σ

C_∞v

553

KO⁺

Potassium monoxide cation

³Σ

C_∞v

554

NaS

Sodium sulfide

²Π

C_∞v

555

CuO

Copper Monoxide

²Π

C_∞v

556

LiSe

Lithium monoselenide

557

BeO

beryllium oxide

¹Σ

C_∞v

558

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

559

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

560

BeS

beryllium sulfide

¹Σ

C_∞v

561

MgO

magnesium oxide

¹Σ⁺

C_∞v

562

MgO^-

magnesium oxide anion

²Σ

C_∞v

563

MgO⁺

magnesium oxide cation

²Π

C_∞v

564

CaO

Calcium monoxide

¹Σ

C_∞v

565

MgS

magnesium sulfide

¹Σ

C_∞v

566

MgS^-

magnesium sulfide anion

²Σ

C_∞v

567

MgS⁺

magnesium sulfide cation

²Π

C_∞v

568

CaS

Calcium sulfide

¹Σ

C_∞v

569

ZnO

zinc monoxide

¹Σ

C_∞v

570

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

571

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

572

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

573

boron monoxide

²Σ

C_∞v

574

BO^-

boron monoxide anion

¹Σ

C_∞v

575

AlO

Aluminum monoxide

²Σ

C_∞v

576

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

577

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

578

boron sulfide

²Σ

C_∞v

579

BS^-

boron monosulfide anion

¹Σ

C_∞v

580

BS⁺

boron monosulfide cation

¹Σ

C_∞v

581

AlS

Aluminum sulfide

²Σ

C_∞v

582

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

583

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

584

ScO

Scandium monoxide

²Σ

C_∞v

585

GaO

Gallium monoxide

²Σ

C_∞v

586

GaS

Gallium monosulfide

587

BO⁺

boron monoxide cation

¹Σ

C_∞v

588

Carbon monoxide

¹Σ

C_∞v

589

Carbon monoxide

³Π

C_∞v

590

CO^-

carbon monoxide anion

²Π

C_∞v

591

CO⁺

carbon monoxide cation

²Σ

C_∞v

592

carbon monosulfide

¹Σ

C_∞v

593

CS^-

carbon monosulfide anion

²Π

C_∞v

594

CS⁺

carbon monosulfide cation

²Σ

C_∞v

595

SiO

Silicon monoxide

¹Σ

C_∞v

596

SiO^-

silicon monoxide anion

²Π

C_∞v

597

SiO⁺

silicon monoxide cation

²Σ

C_∞v

598

SiS

silicon monosulfide

¹Σ

C_∞v

599

SiS^-

silicon monosulfide anion

²Π

C_∞v

600

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

601

TiO

Titanium monoxide

³Δ

C_∞v

602

CSe

Carbon monoselenide

¹Σ

C_∞v

603

CSe^-

Carbon monoselenide anion

²Π

C_∞v

604

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

605

GeO

Germanium monoxide

¹Σ

C_∞v

606

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

607

GeS

Germanium monosulfide

¹Σ

C_∞v

608

SiSe

Silicon Monoselenide

609

SiSe⁺

Silicon Monoselenide cation

610

GeSe

Germanium monoselenide

611

Nitric oxide

²Π

C_∞v

612

NO^-

nitric oxide anion

³Σ

C_∞v

613

NO^-

nitric oxide anion

¹Δ

C_∞v

614

NO⁺

nitric oxide cation

¹Σ

C_∞v

615

Mononitrogen monosulfide

²Π

C_∞v

616

NS^-

nitrogen sulfide anion

³Σ

C_∞v

617

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

618

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

619

Phosphorus monoxide

²Π

C_∞v

620

PO^-

phosphorus monoxide anion

³Σ

C_∞v

621

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

622

phosphorus sulfide

²Σ

C_∞v

623

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

624

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

625

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

626

Vanadium monoxide

⁴Σ^-

627

AsO

Arsenic monoxide

²Π

C_∞v

628

NSe

Nitrogen monoselenide

²Π

C_∞v

629

AsS

Arsenic monosulfide

²Π

C_∞v

630

PSe

Phosphorus monoselenide

²Π

C_∞v

631

AsSe

Arsenic monoselenide

²Π

C_∞v

632

O₂

Oxygen diatomic

³Σ_g

D_∞h

633

O₂

Oxygen diatomic

¹Δ_g

D_∞h

634

O₂^-

oxygen diatomic anion

²Π

D_∞h

635

O₂^--

dioxygen dianion

636

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

637

Sulfur monoxide

³Σ

C_∞v

638

Sulfur monoxide

¹Σ

C_∞v

639

SO^-

sulfur monoxide anion

²Π

C_∞v

640

SO⁺

sulfur monoxide cation

²Π

C_∞v

641

S₂

Sulfur diatomic

³Σ_g

D_∞h

642

S₂

Sulfur diatomic

¹Σ

D_∞h

643

S₂^-

sulfur diatomic anion

²Π

D_∞h

644

S₂⁺

sulfur diatomic cation

²Π

D_∞h

645

SeO

Selenium monoxide

³Σ

C_∞v

646

SeO

Selenium monoxide

¹?

C_∞v

647

SeO^-

selenium monoxide anion

²Π

C_∞v

648

SeO⁺

selenium monoxide cation

²Π

C_∞v

649

SeS

Selenium monosulfide

³Σ

C_∞v

650

SeS^-

selenium monosulfide anion

²Π

C_∞v

651

SeS⁺

selenium monosulfide cation

²Π

C_∞v

652

TeO

Tellurium monoxide

653

Se₂

Selenium diatomic

³Σ_g

D_∞h

654

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

655

Se₂^-

selenium diatomic anion

²Π

D_∞h

656

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

657

Te₂

Tellurium diatomic

658

LiOH

lithium hydroxide

¹Σ

C_∞v

659

NaOH

sodium hydroxide

¹Σ

C_∞v

660

KOH

Potassium hydroxide

¹Σ

C_∞v

661

BeOH

beryllium monohydroxide

²A^'

C_s

662

BeOH

beryllium monohydroxide

²Σ

C_∞v

663

MgOH

magnesium hydroxide

²A^'

C_s

664

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

665

HBO

Boron hydride oxide

¹Σ

C_∞v

666

HBS

hydrogen boron sulfide

¹Σ

C_∞v

667

COH

Hydroxymethylidyne

668

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

669

HCO

Formyl radical

²A^'

C_s

670

HCO^-

formyl anion

¹A^'

C_s

671

HCO⁺

Formyl cation

¹Σ

C_∞v

672

HCS

Thioformyl radical

²A^'

C_s

673

HCS^-

Thioformyl anion

¹A^'

C_s

674

HCS⁺

Thioformyl cation

¹Σ

C_∞v

675

HNO

Nitrosyl hydride

¹A^'

C_s

676

HNO^-

Nitrosyl hydride anion

²A^"

C_s

677

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

678

NOH

Hydroxyimidogen

³A^"

C_s

679

NOH⁺

O-protonated nitric oxide

²A^'

C_s

680

HNS

Sulfur imide

¹A^'

C_s

681

HNS^-

Sulfur imide anion

²A

C_s

682

HO₂

Hydroperoxy radical

²A^"

C_s

683

HO₂^-

Hydroperoxy anion

¹A^'

C_s

684

HO₂⁺

Hydroperoxy cation

³A^"

C_s

685

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

686

HSO⁺

Sulfur Monoxide, S-protonated

687

SOH

Sulfur Hydroxide

688

SOH⁺

Sulfur Monoxide, protonated

689

HS₂

Thiosulfeno radical

²A^"

C_s

690

H₂CO

Formaldehyde

¹A₁

C_2v

691

H₂CO^-

formaldehyde anion

²A^'

C_s

692

H₂CO^-

formaldehyde anion

693

H₂CO⁺

formaldehyde cation

²B₂

C_2v

694

HOCH

hydroxycarbene

¹A^'

CS trans

695

HOCH

hydroxycarbene

¹A^'

CS cis

696

H₂CS

Thioformaldehyde

¹A₁

C_2v

697

H₂CS^-

thioformaldehyde anion

698

H₂CS^-

thioformaldehyde anion

699

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

700

H₂CSe

Selenoformaldehyde

701

H₂NO

nitroxide

²B₁

C_2v

702

H₂NO

nitroxide

²A^'

C_s

703

H₂O₂

Hydrogen peroxide

¹A

C₂

704

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

705

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

706

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

707

H₂OO

water oxide

708

HOSH

hydrogen thioperoxide

709

H₂S₂

Disulfane

¹A

C₂

710

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

711

H₂Se₂

hydrogen diselenide

712

CH₂OH

Hydroxymethyl radical

²A

C₁

713

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

714

CH₃O^-

methoxy anion

¹A₁

C_3v

715

CH₃O⁺

Methoxy cation

³A₁

C_3v

716

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

717

NH₂OH

hydroxylamine

¹A^'

C_s

718

NH₂OH⁺

Hydroxylamine cation

719

NH₃O

Ammonia Oxide

¹A₁

C_3v

720

H₂POH

Phosphinous acid

¹A₁^'

CS trans

721

H₂POH

Phosphinous acid

¹A₁^'

CS cis

722

H₃PO

Phosphine oxide

¹A₁

C_3v

723

NH₂SH

Thiohydroxylamine

724

NH₂SH

Thiohydroxylamine

725

NH₃S

sulfidoazane

726

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

727

CH₃OH

Methyl alcohol

¹A^'

C_s

728

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

729

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

730

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

731

CH₃OH⁺

Methyl alcohol cation

²A

C₁

732

CH₃SH

Methanethiol

¹A^'

C_s

733

CH₃SH⁺

Methanethiol cation

²A^"

C_s

734

SiH₃OH

silanol

735

CH₃SeH

Methane selenol

¹A^'

C_s

736

NH₂OH₂⁺

protonated hydroxylamine

737

NH₃OH⁺

N-protonated hydroxylamine

738

H₂OH₂O

water dimer

¹A^'

C_s

739

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

740

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

741

H₂ONH₃

Water Ammonia Dimer

¹A^'

C₁

742

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

743

LiF

lithium fluoride

¹Σ

C_∞v

744

LiCl

lithium chloride

¹Σ

C_∞v

745

LiCl^-

lithium chloride anion

²Σ

C_∞v

746

LiCl⁺

lithium chloride cation

²Π

C_∞v

747

NaF

sodium fluoride

¹Σ

C_∞v

748

NaF^-

sodium fluoride anion

²Σ

C_∞v

749

NaF⁺

sodium fluoride cation

²Σ

C_∞v

750

Potassium Fluoride

¹Σ

C_∞v

751

NaCl

Sodium Chloride

¹Σ

C_∞v

752

NaCl^-

sodium chloride anion

²Σ

C_∞v

753

NaCl⁺

sodium chloride cation

²Π

C_∞v

754

KCl

Potassium Chloride

¹Σ

C_∞v

755

CuF

Copper monofluoride

¹Σ

C_∞v

756

LiBr

Lithium Bromide

¹Σ

C_∞v

757

LiBr^-

lithium bromide anion

²Σ

C_∞v

758

LiBr⁺

lithium bromide cation

²Π

C_∞v

759

CuCl

Copper monochloride

¹Σ

C_∞v

760

NaBr

Sodium Bromide

¹Σ

C_∞v

761

NaBr^-

sodium bromide anion

²Σ

C_∞v

762

NaBr⁺

sodium bromide cation

²Π

C_∞v

763

KBr

Potassium Bromide

¹Σ

C_∞v

764

LiI

Lithium Iodide

765

NaI

Sodium Iodide

766

LiF^-

lithium fluoride anion

²Σ

C_∞v

767

LiF⁺

lithium fluoride cation

²Π

C_∞v

768

BeF

Beryllium monofluoride

²Σ

C_∞v

769

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

770

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

771

BeCl

beryllium monochloride

²Σ

C_∞v

772

MgF

Magnesium monofluoride

²Σ

C_∞v

773

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

774

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

775

CaF

Calcium monofluoride

²Σ

C_∞v

776

MgCl

magnesium monochloride

²Σ

C_∞v

777

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

778

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

779

CaCl

calcium monochloride

²Σ

C_∞v

780

TiCl

Titanium Monochloride

⁴Σ

C_∞v

781

ZnF

Zinc monofluoride

²Σ

C_∞v

782

ZnCl

Zinc monochloride

²Σ

C_∞v

783

CaBr

Calcium monobromide

784

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

785

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

786

Boron monofluoride

¹Σ

C_∞v

787

BF^-

Boron monofluoride anion

²Π

C_∞v

788

BF⁺

Boron monofluoride cation

²Σ

C_∞v

789

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

790

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

791

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

792

BCl

boron monochloride

¹Σ

C_∞v

793

BCl^-

boron monochloride anion

²Π

C_∞v

794

BCl⁺

boron monochloride cation

²Σ

C_∞v

795

AlCl

Aluminum monochloride

¹Σ

C_∞v

796

AlCl^-

aluminum monochloride anion

²Π

C_∞v

797

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

798

ScF

Scandium monofluoride

¹Σ

C_∞v

799

BBr

Boron monobromide

¹Σ

C_∞v

800

GaF

Gallium monofluoride

¹Σ

C_∞v

801

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

802

AlBr

Aluminum monobromide

803

GaCl

Gallium monochloride

¹Σ_G

C_∞v

804

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

805

AlI

Aluminum monoiodide

806

GaBr

Gallium monobromide

807

Fluoromethylidyne

²Π

C_∞v

808

CF^-

carbon monofluoride anion

³Σ

C_∞v

809

CF^-

carbon monofluoride anion

¹Σ

C_∞v

810

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

811

CCl

carbon monochloride

²Π

C_∞v

812

CCl^-

carbon monochloride anion

³Σ

C_∞v

813

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

814

SiF

silicon monofluoride

²Π

C_∞v

815

SiF^-

silicon monofluoride anion

³Σ

C_∞v

816

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

817

SiCl

Clorosilylidyne

²Π

C_∞v

818

SiCl^-

silicon monochloride anion

³Σ

C_∞v

819

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

820

CBr

Carbon monobromide

²Π

C_∞v

821

GeF

Germanium monofluoride

²Π

C_∞v

822

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

823

GeCl

Germanium monochloride

²Π

C_∞v

824

GeCl⁺

Germanium monochloride cation

825

SiBr

Silicon monobromide

²Π

C_∞v

826

SiBr⁺

Silicon monobromide cation

827

nitrogen fluoride

³Σ

C_∞v

828

nitrogen fluoride

¹Σ

C_∞v

829

NF^-

nitrogen monofluorine anion

²Π

C_∞v

830

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

831

NCl

nitrogen monochloride

³Σ

C_∞v

832

NCl

nitrogen monochloride

¹Σ

C_∞v

833

NCl^-

nitrogen monochloride anion

²Π

C_∞v

834

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

835

phosphorus monofluoride

³Σ

C_∞v

836

phosphorus monofluoride

¹Δ

C_∞v

837

PF^-

phosphorus monofluoride anion

²Π

C_∞v

838

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

839

PCl

phosphorus chloride

³Σ

C_∞v

840

PCl

phosphorus chloride

¹Σ

C_∞v

841

PCl^-

phosphorus monochloride anion

²Π

C_∞v

842

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

843

AsF

Arsenic monofluoride

³Σ

C_∞v

844

AsF

Arsenic monofluoride

¹Δ

C_∞v

845

NBr

nitrogen monobromide

³Σ^-

C_∞v

846

AsCl

Arsenic monochloride

³Σ

C_∞v

847

PBr

Phosphorus monobromide

848

Oxygen monofluoride

²Π

C_∞v

849

FO^-

flourine oxide anion

¹Σ

C_∞v

850

ClO

Monochlorine monoxide

²Π

C_∞v

851

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

852

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

853

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

854

Monosulfur monofluoride

²Π

C_∞v

855

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

856

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

857

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

858

SCl

sulfur monochloride

²Π

C_∞v

859

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

860

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

861

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

862

BrO

Bromine monoxide

²Π

C_∞v

863

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

864

BrO⁺

Bromine monoxide cation

865

SeF

Selenium monofluoride

²Π

C_∞v

866

SBr

Sulfur monobromide radical

867

SBr⁺

Sulfur monobromide cation

868

SeCl

Selenium monochloride

²Π

C_∞v

869

Iodine monoxide

870

SeBr

Selenium monobromide

871

BrCl

Bromine monochloride

¹Σ

C_∞v

872

F₂

Fluorine diatomic

¹Σ_g

D_∞h

873

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

874

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

875

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

876

ClF^-

clorine monofluoride anion

²Σ

C_∞v

877

ClF⁺

clorine monofluoride cation

²Π

C_∞v

878

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

879

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

880

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

881

BrF

Bromine monofluoride

¹Σ

C_∞v

882

BrF^-

bromine fluoride anion

²Σ

C_∞v

883

BrCl^-

bromine chloride anion

²Σ

C_∞v

884

BrCl⁺

bromine chloride cation

²Π

C_∞v

885

Iodine monofluoride

¹Σ

C_∞v

886

Br₂

Bromine diatomic

¹Σ_g

D_∞h

887

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

888

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

889

ICl

Iodine monochloride

¹Σ

C_∞v

890

IBr

Iodine monobromide

¹Σ

C_∞v

891

I₂

Iodine diatomic

¹Σ_g

D_∞h

892

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

893

HCF

Fluoromethylene

¹A^'

C_s

894

HCF

Fluoromethylene

³A^"

C_s

895

HCCl

Chloromethylene

¹A^'

C_s

896

HCCl

Chloromethylene

³A^"

C_s

897

HSiF

fluorosilylene

898

HSiCl

Chlorosilylene

899

HSiBr

monobromosilylene

900

CHBr

bromomethylene

¹A^'

C_s

901

CHBr

bromomethylene

³A^"

C_s

902

HOF

Hypofluorous acid

¹A^'

C_s

903

DOCl

Hypochlorous acid-d

¹A^'

C_s

904

HOCl

hypochlorous acid

¹A^'

C_s

905

HOCl⁺

hypochlorous acid cation

906

HOBr

Hypobromous acid

¹A^'

C_s

907

HOBr⁺

Hypobromous acid cation

²A^"

C_s

908

HOI

Hypoiodous acid

909

F₂H⁺

Fluorine, protonated

¹A^'

C_s

910

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

911

ClFH⁺

Chlorine fluoride, F-protonated

912

FClH⁺

Chlorine fluoride, Cl-protonated

913

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

914

CH₂Br

bromomethyl radical

²A^'

C_s

915

CH₂Br

bromomethyl radical

916

CH₂F

fluoromethyl radical

²A

C_s

917

CH₂F⁺

fluoromethyl cation

918

CH₂Cl⁺

chloromethyl cation

919

CH₂Cl

chloromethyl radical

²A^'

C_s

920

CH₂Cl

chloromethyl radical

²B₁

C_2v

921

NH₂F

monofluoroamine

¹A^'

C_s

922

NH₂Cl

chloramine

¹A^'

C_s

923

H₂F₂

Hydrogen fluoride dimer

¹A_g

C_s

924

CH₃F⁺

methyl fluoride cation

925

CD₃F

methylfluoride-d3

¹A₁

C_3v

926

CH₃F

Methyl fluoride

¹A₁

C_3v

927

CD₃Cl

methyl chloride d3

¹A₁

C_3v

928

CH₃Cl

Methyl chloride

¹A₁

C_3v

929

CH₃Cl⁺

Methyl chloride cation

930

SiH₃F

monofluorosilane

¹A₁

C_3v

931

SiH₃Cl

chlorosilane

¹A₁

C₁

932

CH₃Br

methyl bromide

¹A₁

C_3v

933

GeH₃F

monofluorogermane

934

GeH₃Cl

monochlorogermane

935

SiH₃Br

bromosilane

¹A₁

C_3v

936

CH₃I

methyl iodide

¹A₁

C_3v

937

SiH₃I

Silyl Iodide

938

NH₃Cl⁺

protonated monochloroammonia

939

CH₃ClH⁺

methyl chloride, protonated

940

NH₄Cl

Ammonium chloride

941

LiNe⁺

Lithium Neon cation

942

Ne₂

Neon diatomic

¹Σ_g

D_∞h

943

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

944

Ar₂

Argon diatomic

¹S_g

D_∞h

945

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

946

Li₃

Lithium trimer

²B₂

C_2v

947

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

948

C₃

carbon trimer

¹Σ_g

D_∞h

949

C₃

carbon trimer

¹A₁

C_2v

950

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

951

SiC₂

Silicon dicarbide

952

C₃H₃

cyclopropenyl radical

²A^'

C_s

953

C₃H₃

Propargyl radical

²B₁

C_s

954

C₃H₃^-

Propargyl anion

¹A^'

C_s

955

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

956

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

957

C₃H₄

cyclopropene

¹A₁

C_2v

958

CH₂CCH₂

allene

¹A₁

D_2d

959

CH₃CCH

propyne

¹A^'

C_3v

960

C₃H₅

Allyl radical

²A₂

C_2v

961

C₃H₅⁺

Allyl cation

¹A₁

C_2v

962

CH₃CHCH

1-propenyl radical

²A^'

C_s

963

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

964

C₃H₆

Cyclopropane

¹A₁^'

D_3h

965

CH₂CHCH₃

Propene

¹A^'

C_s

966

C₃H₇

n-Propyl radical

²A^"

C₁

967

C₃H₇⁺

cyclopropane, protonated

968

CH₃CHCH₃

Isopropyl radical

²A

C₂

969

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

970

C₃H₈

Propane

¹A₁

C_2v

971

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

972

Si₃H₈

trisilane

973

LiCN

lithium cyanide

¹Σ

C*V LiCN

974

LiCN

lithium cyanide

¹A^'

C_s

975

LiCN

lithium cyanide

¹Σ

C*V LiNC

976

NaCN

Sodium Cyanide

¹Σ

C_∞v

977

NaCN

Sodium Cyanide

¹A

C_s

978

NaCN

Sodium Cyanide

¹Σ

C_∞v

979

KCN

Potassium cyanide

¹Σ

C_∞v

980

KCN

Potassium cyanide

¹Σ

C_∞v

981

KCN

Potassium cyanide

¹A^'

C_s

982

ZnCN

Zinc monocyanide

²Σ

C_∞v

983

ZnNC

Zinc isocyanide

²Σ

C_∞v

984

AlCN

Aluminum monocyanide

985

AlNC

Aluminum isocyanide

986

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

987

CNN

Diazocarbene

988

NCN

Cyanoimidogen

³Σ_g

D_∞h

989

NCN

Cyanoimidogen

¹Σ_g

D_∞h

990

N₃

azide radical

²Π_g

D_∞h

991

N₃^-

azide anion

¹Σ_G

D_∞h

992

N₃⁺

azide cation

³Σ_g

D_∞h

993

N₃⁺

azide cation

³Σ

C_∞v

994

HCCN

cyanomethylene

³A^"

C_s

995

HCCN

cyanomethylene

³Σ

C_∞v

996

HCCN

cyanomethylene

997

HN₃

hydrogen azide

¹A^'

C_s

998

HN₃⁺

Hydrazoic acid cation

999

HNCNH

diiminomethane

¹A

C₂

1000

CH₂N₂

diazirine

¹A₁

C_2v

1001

CH₂NN

diazomethane

¹A₁

C_2v

1002

NH₂CN

cyanamide

¹A₁

C_2v

1003

HNNNH⁺

1,2-Triazadienium

1004

NH₂NN⁺

hydrazoic acid, protonated

1005

CH₃CN

Acetonitrile

¹A₁

C_3v

1006

CH₃CN^-

acetonitrile anion

²E

C_3v

1007

CH₃CN^-

acetonitrile anion

²A^'

C_s

1008

CH₃CN⁺

Acetonitrile cation

²E

C_3v

1009

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

1010

CH₃NC

methyl isocyanide

¹A₁

C_3v

1011

CHNCH₂

2H-Azirine

1012

CHNHCH

1H-Azirine

1013

H₂CCNH

Ethenimine

1014

H₂CNCH

methyleneaminomethylene

1015

HCCNH₂

Ethynamine

1016

HCNCH₂⁺

2H-Azirine cation

1017

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

1018

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

1019

NH₂CNH⁺

cyanamide, cn protonated

1020

NH₃CN⁺

cyanamide, amine protonated

1021

CH₂CHNH

vinylazine

²A^"

CS cis

1022

CH₂CHNH

vinylazine

²A^"

CS trans

1023

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

1024

NHCHNH₂

aminomethanimine

¹A

C₁

1025

C₂H₅N

Aziridine

¹A^'

C₁

1026

CH₂CHNH₂

aminoethene

¹A

C₁

1027

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

1028

CH₃CHNH

ethanimine

¹A^'

CS NH up

1029

CH₃CHNH

ethanimine

¹A^'

CS NH down

1030

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

1031

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

1032

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

1033

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

1034

CH₃CH₂NH₂

Ethylamine

1035

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

1036

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

1037

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

1038

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

1039

Li₂O

dilithium oxide

¹Σ_g

D_∞h

1040

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

1041

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

1042

Li₂S

dilithium sulfide

¹A₁

C_2v

1043

Na₂O

disodium monoxide

¹Σ_g

Linear

1044

Na₂O

disodium monoxide

¹A₁

C_2v

1045

Na₂S

Sodium sulfide

1046

Na₂S

Sodium sulfide

1047

LiO₂

Lithium dioxide

1048

NaO₂

Sodium superoxide

1049

CCO

Dicarbon monoxide

³Σ

C_∞v

1050

CCO

Dicarbon monoxide

¹Π

C_∞v

1051

CNO^-

fulminate

¹Σ

C_∞v

1052

NCO

isocyanato radical

²Π

C_∞v

1053

NCO^-

cyanate

¹Σ

C_∞v

1054

SCN

thiocyanato radical

²Π

C_∞v

1055

SCN^-

thiocyanide anion

¹Σ

C_∞v

1056

BO₂

Boron dioxide

²A^'

D_∞h

1057

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1058

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1059

N₂O

Nitrous oxide

¹Σ

C_∞v

1060

N₂O^-

Nitrous oxide anion

²A^'

C_s

1061

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1062

NNS

Nitrogen sulfide

¹Σ

C_∞v

1063

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1064

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1065

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1066

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1067

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1068

OCS

Carbonyl sulfide

¹Σ

C_∞v

1069

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1070

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1071

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1072

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1073

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1074

TiO₂

Titanium dioxide

¹A₁

C_2v

1075

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1076

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1077

OCSe

Carbonyl selenide

¹Σ

C_∞v

1078

SCSe

Carbon sulfide selenide

1079

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1080

CSe₂

Carbon diselenide

¹A₁

D_∞h

1081

SCTe

Carbon sulfide Telluride

1082

NO₂

Nitrogen dioxide

²A₁

C_2v

1083

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1084

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1085

NSO

sulfinyl amidogen

1086

PO₂

Phosphorus dioxide

²A₁

C_2v

1087

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1088

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1089

SNO

Nitrogen oxide sulfide

1090

AsO₂

Aresenic dioxide

²A₁

C_2v

1091

O₃

Ozone

¹A₁

C_s

1092

O₃^-

Ozone anion

²B₁

C_2v

1093

O₃⁺

Ozone cation

²A₁

C_2v

1094

SO₂

Sulfur dioxide

¹A₁

C_2v

1095

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1096

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1097

SSO

Disulfur monoxide

¹A^'

C_s

1098

S₃

Sulfur trimer

¹A₁

C_2v

1099

S₃

Sulfur trimer

1100

S₃^-

Sulfur trimer anion

²B₁

C_2v

1101

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1102

SeO₂

Selenium dioxide

¹A₁

C_2v

1103

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1104

TeO₂

Tellurium Dioxide

1105

HCCO

ketenyl radical

²Π

C_∞v

1106

HCCO

ketenyl radical

²A^"

C_s

1107

HCNO

fulminic acid

¹Σ

C_∞v

1108

HCNO

fulminic acid

¹A^'

C_s

1109

HNCO

Isocyanic acid

¹A^'

C_s

1110

HOCN

cyanic acid

¹A^'

C_s

1111

HNCS

Isothiocyanic acid

1112

HNCS

Isothiocyanic acid

1113

HSCN

thiocyanic acid

¹A^'

C_s

1114

HCO₂^-

formate anion

¹A₁

C_2v

1115

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1116

HNNO⁺

Nitrous oxide, N-protonated

¹Σ

C_∞v

1117

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1118

HCOO

formate neutral radical

²A^'

C_s

1119

HOCO

Hydrocarboxyl radical

¹A^'

cis

1120

HOCO

Hydrocarboxyl radical

¹A^'

trans

1121

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1122

HNO₂

Nitrous acid

¹A^'

C_s

1123

HNO₂⁺

nitrous acid cation

²A^'

C_s

1124

O₃H⁺

protonated ozone

¹A^'

C_s

1125

O₃H⁺

protonated ozone

1126

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1127

C₂H₂O

Oxirene

¹A₁

C_2v

1128

CH₂CO

Ketene

¹A₁

C_2v

1129

CH₂CO⁺

Ketene cation

²B₁

C_2v

1130

HCCOH

ethynol

¹A^'

C_s

1131

CH₂CS

Thioketene

1132

Be(OH)₂

Beryllium hydroxide

1133

Be(OH)₂

Beryllium hydroxide

1134

Be(OH)₂

Beryllium hydroxide

1135

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1136

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1137

NH₂NO

Nitrosamide

¹A

C₁

1138

CH₂O₂

Dioxirane

¹A₁

C_2v

1139

H₂COO

Dioxymethyl radical

²A^'

C_s

1140

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1141

HCOOH

Formic acid

¹A^'

C_s

1142

HCOOH

Formic acid

1143

H₂O₃

Hydrogen trioxide

¹A

C₂

1144

HSSSH

trisulfane

¹A

C₂

1145

HSSSH

trisulfane

¹A^'

C_s

1146

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1147

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1148

BH₃CO

Borane carbonyl

¹A₁

C_3v

1149

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1150

CH₂CHO

Vinyloxy radical

²A^"

C_s

1151

CH₂COH⁺

ketene, protonated

1152

CH₃CO

Acetyl radical

²A^'

C_s

1153

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1154

CH₂NOH

formaldoxime

¹A^'

C_s

1155

CH₃NO

nitrosomethane

¹A^'

C_s

1156

CHONH₂

formamide

¹A^'

Planar

1157

CHONH₂

formamide

¹A

Non-Planar

1158

CNOH₃

1,2-oxaziridine

¹A

C₁

1159

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1160

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1161

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1162

CHSNH₂

thioformamide

1163

NHCHSH

Methanimidothioic acid

1164

CH₂OOH

CH2OOH radical

²A

C₁

1165

CH₃OO

methylperoxy radical

²A^"

C_s

1166

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1167

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1168

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1169

C₂H₄O⁺

ethylene oxide cation

1170

CH₂CHOH

ethenol

¹A^'

C_s

1171

CH₃CHO

Acetaldehyde

¹A^'

C_s

1172

CH₃CHO⁺

acetaldehyde cation

1173

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1174

C₂H₄S

Thiirane

¹A₁

C_2v

1175

CH₂CHSH

Ethenethiol

1176

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1177

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1178

NH₂CHOH⁺

Formamide, O-protonated

1179

CH₂(OH)₂

methanediol

¹A

C₂

1180

CH₃OOH

Methyl peroxide

¹A

C₁

1181

CH₃SSH

Hydrogen methyl disulfide

1182

HSCH₂SH

Methanedithiol

1183

H₂OH₂CO

water formaldehyde dimer

¹A

C₁

1184

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1185

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1186

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1187

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1188

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1189

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1190

CH₃OCH₂

methoxymethyl radical

²A

C₁

1191

NH₂CH₂OH

aminomethanol

1192

CH₃CH₂OH

Ethanol

¹A^'

C_s

1193

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1194

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1195

CH₃CH₂SH

ethanethiol

¹A

C₁

1196

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1197

CH₃SCH₃⁺

dimethyl sulfide cation

1198

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1199

H₂OCH₃OH

water methanol dimer

¹A

C₁

1200

CuF₂

Copper difluoride

²Π_g

D_∞h

1201

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1202

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1203

FCN

Cyanogen fluoride

¹Σ

C_∞v

1204

ClCN

chlorocyanogen

¹Σ

C_∞v

1205

BrCN

Cyanogen bromide

¹Σ

C_∞v

1206

ICN

Cyanogen iodide

¹Σ

C_∞v

1207

FBO

Boron monofluoride monoxide

1208

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1209

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1210

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1211

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1212

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1213

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1214

BeBr₂

Beryllium bromide

1215

CaBr₂

Calcium dibromide

1216

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1217

FCO

Carbonyl fluoride

²A^'

C_s

1218

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1219

ClCO

carbonyl monochloride

²A^'

C_s

1220

BF₂

Boron difluoride radical

²A₁

C_2v

1221

FNO

Nitrosyl fluoride

¹A^'

C_s

1222

ClNO

Nitrosyl chloride

¹A^'

C_s

1223

FNS

Thionitrosyl fluoride

¹A^'

C_s

1224

FSN

Thiazyl fluoride

¹A^'

C_s

1225

OPCl

Phosphorus oxychloride

1226

BrNO

Nitrosyl bromide

¹A^'

C_s

1227

INO

Nitrosyl iodide

¹A^'

C_s

1228

CF₂

Difluoromethylene

¹A₁

D_∞h

1229

CF₂

Difluoromethylene

³B₁

C_2v

1230

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1231

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1232

CFCl

chlorofluoromethylene

¹A^'

C_s

1233

SiF₂

Silicon difluoride

¹A₁

C_2v

1234

SiF₂

Silicon difluoride

³B₁

C_2v

1235

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1236

CCl₂

dichloromethylene

¹A₁

C_2v

1237

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1238

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1239

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1240

GeF₂

Germanium difluoride

¹A₁

C_2v

1241

GeCl₂

Germanium dichloride

¹A₁

C_2v

1242

CBr₂

dibromomethylene

¹A₁

C_2v

1243

CBr₂

dibromomethylene

³B₁

C_2v

1244

FOO⁺

Fluorine dioxide cation

1245

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1246

OClO

Chlorine dioxide

²B₁

D_∞h

1247

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1248

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1249

ClSO

Sulfur chloride oxide

²A^"

C_s

1250

BrOO

Bromine dioxide

1251

OBrO

Bromine dioxide radical

²B₁

C_2v

1252

NF₂

Difluoroamino radical

²B₁

C_2v

1253

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1254

PF₂

Phosphorus difluoride

1255

PF₂⁺

Phosphorus difluoride cation

1256

FClO

chlorosyl fluoride

¹A^'

C_s

1257

F₂O

Difluorine monoxide

¹A₁

C_2v

1258

ClOF

Chlorine hypofluorite

¹A^'

C_s

1259

SF₂

sulfur difluoride

¹A₁

C_2v

1260

SF₂^-

sulfur difluoride anion

²A^'

C_s

1261

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1262

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1263

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1264

SCl₂

Sulfur dichloride

¹A₁

C_2v

1265

SeF₂

Selenium difluoride

1266

BrOCl

Bromine hypochlorite

¹A^'

C_s

1267

SeCl₂

Selenium Dichloride

1268

SBr₂

Sulfur dibromide

1269

SeBr₂

Selenium dibromide

1270

BrOBr

Bromine oxide

¹A₁

C_2v

1271

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1272

F₃^-

trifluoride anion

¹Σ

C_∞v

1273

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1274

Br₃^-

tribromide anion

1275

I₃^-

triiodide

1276

SFCl

Sulfur chloride fluoride

1277

HCCF

Fluoroacetylene

¹Σ

C_∞v

1278

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1279

HCCCl

Chloroacetylene

¹Σ

C_∞v

1280

HCCBr

bromoacetylene

¹Σ

C_∞v

1281

HFCO

formyl fluoride

¹A^'

C_s

1282

HFCO⁺

formyl fluoride cation

²A^'

C_s

1283

COHCl

Formyl chloride

¹A^'

C_s

1284

COHBr

Formyl bromide

¹A^'

C_s

1285

BHF₂

Difluoroborane

¹A₁

C_2v

1286

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1287

CHCl₂

dichloromethyl radical

²B₁

C_2v

1288

CHCl₂

dichloromethyl radical

²A^'

C_s

1289

CHF₂

difluoromethyl radical

²A

C_s

1290

CHF₂⁺

difluoromethyl cation

1291

CHFCl

Chlorofluoromethyl radical

1292

CHFCl⁺

Chlorofluoromethyl cation

1293

CHCl₂⁺

dichloromethyl cation

1294

CHBr₂

dibromomethyl radical

1295

HOClO

Chlorous acid

¹A

C₁

1296

HOClO

Chlorous acid

¹A^'

C_s

1297

NHF₂

difluoramine

1298

NHCl₂

dichloroamine

1299

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1300

CH₂FCl

fluorochloromethane

¹A^'

C_s

1301

SiH₂F₂

difluorosilane

1302

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1303

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1304

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1305

CH₂FI

fluoroiodomethane

1306

CH₂Br₂

dibromomethane

¹A₁

C_2v

1307

CH₂ClI

chloroiodomethane

1308

CH₂BrI

bromoiodomethane

1309

CH₂I₂

Diiodomethane

1310

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1311

CH₃MgBr

Methyl Magnesium Bromide

1312

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1313

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1314

C₂H₃Br

vinyl bromide

¹A^'

C_s

1315

C₂H₃I

Vinyl iodide

1316

CH₂FOH

fluoromethanol

1317

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1318

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1319

CHClCH₃

1-chloroethyl radical

²A

C₁

1320

C₂H₅F

fluoroethane

¹A^'

C_s

1321

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1322

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1323

C₂H₅I

Ethyl iodide

1324

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1325

XeF₂

Xenon difluoride

1326

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1327

C₄

Carbon tetramer

³Σ_g

D_∞h

1328

C₄

Carbon tetramer

1329

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1330

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1331

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1332

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1333

C₄H₄

cyclobutadiene

¹A_g

D_2h

1334

C₄H₄

Tetrahedrane

1335

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1336

C₄H₆

1-Methylcyclopropene

¹A

C₁

1337

C₄H₆

Cyclobutene

¹A₁

C_2v

1338

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1339

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1340

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1341

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1342

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1343

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1344

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1345

C₄H₈

methylcyclopropane

¹A^'

C_s

1346

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1347

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1348

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1349

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1350

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1351

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1352

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1353

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1354

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1355

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1356

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1357

Li₃N

trilithium nitride

¹A^'

D_3h

1358

Li₃N

trilithium nitride

¹A₁

C_3v

1359

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1360

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1361

P₄

Phosphorus tetramer

¹A₁

T_d

1362

As₄

Arsenic tetramer

¹A₁

T_d

1363

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1364

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1365

H₂CNCN

cyanamide, methylene

1366

HNCCNH

Ethenediimine

1367

C₃H₃N

acrylonitrile

¹A^'

C_s

1368

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1369

CH₃N₃

methyl azide

¹A^'

C_s

1370

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1371

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

1372

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1373

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1374

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1375

CH₅N₃

Guanidine

¹A

C₁

1376

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1377

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1378

H₂NCHCHNH₂

diaminoethylene

1379

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1380

CH₆N₃⁺

guanidinium

¹A₁

D₃

1381

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1382

CH₇N₃

triaminomethane

1383

C₄H₈

cyclobutane

¹A₁

D_2d

1384

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1385

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1386

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1387

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1388

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1389

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1390

N(SiH₃)₃

trisilylamine

1391

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1392

(CH₃)₃NH⁺

protonated trimethyl amine

1393

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1394

Na₂O₂

disodium dioxide

1395

K₂O₂

dipotassium dioxide

1396

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1397

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1398

ONNO

NO dimer

¹A_g

trans C2H

1399

ONNO

NO dimer

¹A₁

cis C2V

1400

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1401

CO₃^--

carbonate

¹A₁^'

D_3h

1402

CS₃^--

Carbonotrithioate

1403

NO₃

Nitrogen trioxide

²B₂

one long, two short

1404

NO₃^-

nitrate anion

¹A₁^'

D_3h

1405

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1406

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1407

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1408

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1409

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1410

SO₃^--

Sulfate dianion

1411

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1412

SeO₃

selenium trioxide

¹A₁^'

D_3h

1413

S₄

Sulfur tetramer

1414

S₄

Sulfur tetramer

1415

S₄

Sulfur tetramer

1416

TeO₃

Tellurium trioxide

1417

HCO₃^-

bicarbonate anion

1418

HNO₃

Nitric acid

¹A^'

C_s

1419

HSO₃

Hydroxysulfonyl radical

²A

C₁

1420

NH₂NO₂

nitramide

¹A^'

C_s

1421

C₃H₂O

Propadienal

1422

C₃H₂O

Propadienal

1423

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1424

H₂CO₃

Carbonic acid

¹A₁

C_2v

1425

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1426

H₂SO₃

Sulfurous acid

¹A^'

C_s

1427

C₂H₃NO

Nitrosoethylene

1428

CH₃NCO

methylisocyante

1429

HOCH₂CN

cyanomethanol

1430

CH₃COO^-

acetate anion

¹A^'

eclipsed

1431

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1432

CH₃ONO

Methyl nitrite

¹A^'

C₁

1433

NH₂COOH

Carbamic acid

¹A^'

C_s

1434

NH₂COOH

Carbamic acid

¹A

C₁

1435

H₃BO₃

Boric acid

¹A^'

C_3h

1436

H₃AlO₃

Aluminum hydroxide

1437

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1438

C₃H₄O

allenol

¹A^'

C_s

1439

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1440

CH₂CHCHO

Acrolein

¹A^'

C_s

1441

CH₂CHCHO

Acrolein

1442

NH₂CONH₂

Urea

¹A

C₂

1443

NH₂CONH₂

Urea

¹A^'

C_s

1444

NH₂CONH₂

Urea

¹A₁

C_2v

1445

NH₂CSNH₂

Thiourea

¹A

C₂

1446

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1447

CH₃COOH

Acetic acid

¹A^'

C_s

1448

CH₃OCHO

methyl formate

¹A^'

C_s

1449

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1450

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1451

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1452

H₂OHCOOH

Water formic acid dimer 2

¹A

C₁

1453

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1454

CH₂C(OH)NH₂

1-amino vinyl alchohol

1455

CH₃C(OH)=NH

Ethaninidic acid

1456

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1457

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1458

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1459

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1460

CH₃CSNH₂

Ethanethioamide

1461

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1462

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1463

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1464

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1465

C₃H₅OH

Cyclopropanol

¹A

C₁

1466

C₃H₆O

2-Propen-1-ol

¹A

C₁

1467

C₃H₆O

Acetone enol

¹A^'

C_s

1468

C₃H₆O

Oxetane

¹A₁

C_2v

1469

C₃H₆O

Oxetane

¹A^'

C_s

1470

C₃H₆O

Propylene oxide

¹A

C₁

1471

CH₃CH₂CHO

Propanal

¹A^'

C_s

1472

CH₃COCH₃

Acetone

¹A₁

C_2v

1473

CH₃COCH₃^-

acetone anion

²A^'

C_s

1474

C₃H₆S

Thietane

¹A^'

C_s

1475

C₃H₆S

Thiirane, methyl-

¹A

C₁

1476

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1477

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1478

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1479

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1480

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1481

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1482

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1483

C₃H₇OH

1-Propanol

¹A^'

C_s

1484

C₃H₇OH

1-Propanol

1485

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1486

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1487

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1488

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1489

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1490

Li₂F₂

Lithium fluoride dimer

1491

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1492

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1493

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1494

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1495

FNO₂

Nitryl fluoride

¹A₁

C_2v

1496

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1497

ClNO₂

Nitryl chloride

¹A₁

C_2v

1498

ClONO

chlorine nitrite

¹A^'

CS cis

1499

BrONO

Bromine nitrite

¹A^'

CS trans

1500

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1501

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1502

CF₂O

Carbonic difluoride

¹A₁

C_2v

1503

CF₂O⁺

Carbonic difluoride cation

1504

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1505

CCl₂O

Phosgene

¹A₁

C_2v

1506

Cl₂CS

Thiophosgene

¹A₁

C_2v

1507

COBr₂

Carbonic dibromide

¹A₁

C_2v

1508

BF₃

Borane, trifluoro-

¹A^'

D_3h

1509

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1510

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1511

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1512

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1513

BF₃⁺

boron trifluoride cation

1514

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1515

BClF₂

Chlorodifluoroborane

1516

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1517

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1518

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1519

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1520

BCl₃⁺

Boron Trichloride cation

1521

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1522

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1523

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1524

BBr₃

Boron tribromide

¹A₁^'

D_3h

1525

ClO₃^-

chlorate anion

¹A₁

C_3v

1526

CF₃

Trifluoromethyl radical

²A₁

C_3v

1527

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1528

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1529

CF₂Cl

difluorochloromethyl radical

1530

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1531

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1532

CFCl₂

dichlorofluoromethyl radical

1533

CCl₃

Trichloromethyl radical

²A₁

C₃

1534

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1535

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1536

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1537

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1538

CBr₃

tribromomethyl radical

1539

FOOF

Perfluoroperoxide

¹A

C₂

1540

ClO₂F

Chloryl fluoride

¹A^'

C_s

1541

F₂SO

Thionyl Fluoride

¹A^'

C_s

1542

ClOOCl

Dichlorine dioxide

¹A

C₂

1543

FSSF

Difluorodisulfane

¹A

C₂

1544

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1545

SOCl₂

thionyl chloride

¹A^'

C_s

1546

SSCl₂

Thiothionyl chloride

1547

SeOCl₂

selenium oxychloride

¹A^'

C_s

1548

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1549

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1550

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1551

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1552

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1553

NCl₃

nitrogen trichloride

¹A₁

C_3v

1554

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1555

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1556

SbF₃

Antimony Trifluoride

1557

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1558

SbCl₃

Antimony Trichloride

1559

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1560

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1561

NI₃

Nitrogen triiodide

1562

PI₃

Phosphorus triiodide

1563

ClSSCl

Disulfur dichloride

¹A

C₂

1564

SF₃

Sulfur trifluoride

²A^'

C_s

1565

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1566

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1567

BrF₃

Bromine trifluoride

¹A₁

C_2v

1568

IF₃

iodone trifluoride

1569

HClO₃

Chloric Acid

¹A^'

C_s

1570

HClO₃

Chloric Acid

¹A

C₁

1571

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1572

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1573

SiHF₃

trifluorosilane

1574

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1575

CDCl₃

trichloromethane-d

¹A₁

C_3v

1576

CHCl₃

Chloroform

¹A₁

C_3v

1577

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1578

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1579

CHFClBr

fluorochlorobromomethane

¹A

C₁

1580

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1581

CHF₂I

difluoroiodomethane

1582

CHBr₂F

dibromofluoromethane

1583

CHFClI

fluorochloroiodomethane

1584

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1585

CHBr₃

bromoform

¹A₁

C_3v

1586

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1587

AsF₃H⁺

Arsenic trifluoride, protonated

1588

C₂H₂F₂

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

¹A_g

C_2h

1589

C₂H₂F₂

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

¹A₁

C_2v

1590

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1591

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1592

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1593

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1594

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1595

CHClCHCl

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

¹A_g

C_2h

1596

CHClCHCl

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

¹A₁

C_2v

1597

CHBrCHBr

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

1598

CHBrCHBr

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

1599

CH₃COF

Acetyl fluoride

¹A^'

NULL

1600

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1601

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1602

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1603

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1604

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1605

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1606

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1607

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1608

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1609

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1610

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1611

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1612

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1613

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1614

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1615

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1616

CH₂CHCH₂F

Allyl Fluoride

1617

CH₂CHCH₂F

Allyl Fluoride

1618

CH₃CHCHF

trans-1-Fluoro-1-propene

1619

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1620

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1621

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1622

CH₂FCH₂OH

2-fluoroethanol

1623

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1624

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1625

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1626

CH₂FCH₂CH₃

1-Fluoropropane

1627

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1628

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1629

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1630

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1631

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1632

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1633

B₅H₉

pentaborane9

1634

C₅H₄

pentatetraene

1635

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1636

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1637

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1638

C₅H₆

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

¹A^'

C_s

1639

C₅H₆

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

¹A^'

C_s

1640

C₅H₆

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

¹A^'

C_s

1641

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1642

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1643

C₅H₆

Propellane

¹A₁

D_3h

1644

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1645

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1646

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1647

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1648

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1649

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1650

C₅H₈

1,4-Pentadiene

¹A

C₂

1651

C₅H₈

1-pentyne

¹A^'

C_s

1652

C₅H₈

2,3-Pentadiene

¹A

C₁

1653

C₅H₈

Bicyclo[1.1.1]pentane

1654

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1655

C₅H₈

Cyclopentene

¹A^'

C_s

1656

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1657

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1658

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1659

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1660

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1661

C₅H₁₀

Cyclopentane

¹A

C₁

1662

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1663

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1664

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1665

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1666

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1667

C₅H₁₂

Pentane

¹A₁

C_2v

1668

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1669

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1670

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1671

C₃H₂N₂

Malononitrile

¹A₁

C_s

1672

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1673

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1674

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1675

C₄H₄N

pyrrolide radical

²A₂

C_2v

1676

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1677

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1678

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1679

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1680

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1681

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1682

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1683

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1684

C₄H₅N

Pyrrole

¹A₁

C_2v

1685

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1686

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1687

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1688

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1689

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1690

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1691

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1692

C₅H₈

Spiropentane

¹A₁

D_2d

1693

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1694

C₄H₉N

Pyrrolidine

¹A^'

C_s

1695

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1696

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1697

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1698

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1699

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1700

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1701

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1702

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1703

B₂O₃

diboron trioxide

1704

B₂O₃

diboron trioxide

1705

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1706

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1707

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1708

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1709

PO₄^---

phosphate

¹A₁

T_d

1710

SO₄^--

sulfate

¹A₁

T_d

1711

HOONO₂

peroxy nitric acid

¹A

C₁

1712

HSO₄^-

bisulfate anion

¹A^'

C_s

1713

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1714

CHOCOOH

oxo acetic acid

¹A^'

C_s

1715

CHOOCHO

diformyl ether

1716

H₂SO₄

Sulfuric acid

¹A

C₁

1717

H₂SeO₄

Selenic acid

¹A

C₂

1718

C₃H₃NO

Isoxazole

¹A^'

C_s

1719

C₃H₃NO

Oxazole

¹A^'

C_s

1720

C₃H₃NS

Thiazole

1721

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1722

H₃PO₄

Phosphoric Acid

¹A

C₃

1723

C₄H₄O

Furan

¹A₁

C₂

1724

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1725

C₄H₄S

Thiophene

¹A₁

C_2v

1726

C₄H₄Se

selenophene

1727

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1728

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1729

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1730

C₃H₄O₂

propanedial

¹A

C₁

1731

C₃H₄O₂

propenalol

¹A^'

C_s

1732

HOCHCCHOH

allenediol

¹A

C₂

1733

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1734

C₂H₄O₃

trioxolane124

¹A

C₂

1735

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1736

CH₂CHCONH₂

Acrylamide

¹A

C_s

1737

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1738

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1739

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1740

H₂NCH₂COOH

Glycine

¹A^'

C_s

1741

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1742

C₄H₆O

cis-2-butenal

¹A

C_s

1743

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1744

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1745

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1746

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1747

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1748

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1749

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1750

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1751

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1752

CH₂CHSCHCH₂

Divinyl sulfide

1753

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1754

C₃H₆O₂

1,3-Dioxolane

¹A

C₂

1755

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1756

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1757

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1758

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1759

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1760

C₃H₇NO

dimethylformamide

¹A^'

C_s

1761

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1762

C₄H₈O

Cyclobutanol

¹A^'

C₁

1763

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1764

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1765

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1766

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1767

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1768

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1769

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1770

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

1771

C₃H₈O₂

Propylene glycol

¹A

C₁

1772

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1773

C₄H₁₀O

1-Butanol

¹A^'

C_s

1774

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1775

C₄H₁₀O

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

¹A

C₁

1776

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1777

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1778

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1779

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1780

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1781

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1782

C₄H₉SH

1-Butanethiol

1783

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1784

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1785

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1786

FNO₃

Fluorine nitrate

¹A^'

C_s

1787

ClONO₂

Chlorine nitrate

¹A^'

C_s

1788

BrONO₂

Bromine nitrate

¹A^'

C_s

1789

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1790

ClO₄^-

perchlorate anion

¹A₁

T_d

1791

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1792

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1793

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1794

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1795

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1796

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1797

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1798

CF₄

Carbon tetrafluoride

¹A₁

T_d

1799

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1800

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1801

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1802

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1803

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1804

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1805

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1806

CCl₄

Carbon tetrachloride

¹A₁

T_d

1807

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1808

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1809

CBrCl₂F

bromodichlorofluoromethane

1810

CF₃I

trifluoroiodomethane

¹A₁

C_3v

1811

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1812

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1813

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1814

CBr₂ClF

dibromochlorofluoromethane

1815

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1816

CCl₃I

trichloroiodomethane

1817

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1818

CFClBrI

fluorochlorobromoiodomethane

1819

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1820

CF₂I₂

difluorodiiodomethane

1821

CBr₄

Carbon tetrabromide

¹A₁

T_d

1822

CCl₂I₂

dichlorodiiodomethane

1823

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1824

GeBr₄

Germanium tetrabromide

1825

CI₄

tetraiodomethane

1826

SiI₄

silicon tetraiodide

1827

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1828

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1829

SeF₄

Selenium tetrafluoride

1830

SCl₄

Sulfur tetrachloride

1831

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1832

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1833

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1834

HClO₄

perchloric acid

¹A

C_s

1835

HSO₃F

Fluorosulfonic acid

¹A

C₁

1836

CF₃OH

trifluoromethanol

¹A^'

C_s

1837

CH₂ClCCCl

1,3-dichloropropyne

1838

CHCl₂CCH

3,3-dichloropropyne

1839

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1840

CHCl₂CHO

dichloroacetaldehyde

1841

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1842

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1843

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1844

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1845

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1846

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1847

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1848

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1849

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1850

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1851

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1852

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1853

CH₂FCH₂CH₂F

1,3-difluoropropane

1854

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1855

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1856

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1857

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1858

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1859

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1860

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1861

CH₃CClCHCH₃

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

¹A^'

C_s

1862

CH₃CClCHCH₃

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

¹A^'

C_s

1863

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1864

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1865

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1866

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1867

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1868

XeF₄

Xenon tetrafluoride

1869

C₂H₂N₂O

Furazan

1870

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1871

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1872

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1873

C₆H₄

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

¹A_g

C_s

1874

C₆H₄

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

¹A₁

C_2v

1875

C₆H₄

Benzyne

¹A₁

C_2v

1876

C₆H₅

phenyl

²A₁

C_2v

1877

C₆H₅^-

phenyl anion

¹A₁

C_2v

1878

C₆H₆

Prismane

1879

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1880

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1881

C₆H₆

Benzene

¹A_1g

D_6h

1882

C₆H₆

Benzvalene

¹A₁

C_2v

1883

C₆H₆

Dewar Benzene

1884

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1885

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1886

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1887

C₆H₈

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

¹A_g

C_s

1888

C₆H₈

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

¹A^'

C_2h

1889

C₆H₈

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

¹A₁

C_2v

1890

C₆H₈

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

¹A₁

C_2v

1891

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1892

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1893

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1894

C₆H₈

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

¹A_g

D_2h

1895

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1896

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1897

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1898

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1899

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1900

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1901

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1902

C₆H₁₀

1-Hexyne

¹A^'

C_s

1903

C₆H₁₀

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

¹A_g

C_2h

1904

C₆H₁₀

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

¹A^'

C_s

1905

C₆H₁₀

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

¹A^'

C_s

1906

C₆H₁₀

2-Hexyne

¹A^'

C₁

1907

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1908

C₆H₁₀

cyclohexene

¹A

C₂

1909

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1910

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1911

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1912

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1913

C₆H₁₂

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

¹A^'

C_s

1914

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1915

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1916

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1917

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1918

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1919

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1920

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1921

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1922

C₆H₁₂

Cyclohexane

¹A

twist boat

1923

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1924

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1925

C₆H₁₂

hex-1-ene

¹A^'

C_s

1926

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1927

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1928

C₆H₁₄

Hexane

¹A_g

C_2h

1929

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1930

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1931

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1932

N₃P₃

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

1933

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1934

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1935

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1936

CH₃N₅

5-Aminotetrazole

¹A

C₁

1937

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1938

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1939

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1940

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1941

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1942

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1943

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1944

C₅H₅N

Pyridine

¹A₁

C_2v

1945

B₃N₃H₆

borazine

¹A₁^'

D_3h

1946

C₆H₆

Fulvene

¹A₁

C_2v

1947

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1948

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1949

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1950

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1951

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1952

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1953

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1954

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1955

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1956

C₅H₉N

Pentanenitrile

¹A^'

C_s

1957

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1958

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1959

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1960

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1961

C₅H₁₁N

Piperidine

¹A^'

NH axial

1962

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1963

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1964

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1965

C₂O₄^--

oxalate anion

¹A₁

D_2d

1966

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1967

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1968

C₃H₂O₃

vinylene carbonate

1969

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1970

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1971

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1972

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1973

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1974

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1975

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1976

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1977

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1978

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1979

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1980

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1981

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1982

C₄H₅NS

4-Methylthiazole

¹A

C₁

1983

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1984

C₅H₆O

2H-Pyran

1985

C₅H₆O

2-methylfuran

¹A^'

C_s

1986

C₅H₆O

3-Methylfuran

¹A^'

C_s

1987

C₅H₆O

Pentadienal

1988

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1989

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1990

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1991

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1992

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1993

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1994

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1995

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1996

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1997

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1998

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1999

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

2000

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

2001

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

2002

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

2003

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

2004

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

2005

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

2006

C₄H₇NO

Methacrylamide

¹A

C₁

2007

C₄H₇NO

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

¹A^'

C₁

2008

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

2009

C₃H₇ONO

Propyl nitrite

¹A

C₁

2010

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

2011

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

2012

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

2013

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

2014

NH₂COOC₂H₅

Urethane

¹A

C₁

2015

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

2016

C₅H₈O

Cyclopentanone

¹A

C₂

2017

C₅H₈O

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

¹A

C₁

2018

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

2019

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

2020

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

2021

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

2022

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

2023

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

2024

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

2025

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

2026

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

2027

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

2028

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

2029

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

2030

C₄H₉NO

Butanamide

¹A

C₁

2031

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

2032

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

2033

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

2034

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

2035

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

2036

C₅H₁₀O

Cyclopentanol

¹A

C₁

2037

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

2038

C₅H₁₀O

Pentanal

¹A^'

C₁

2039

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

2040

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

2041

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

2042

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

2043

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

2044

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

2045

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

2046

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

2047

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

2048

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

2049

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

2050

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

2051

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

2052

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

2053

C₅H₁₂O

1-Pentanol

¹A^'

C_s

2054

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

2055

C₅H₁₂O

2-Pentanol

¹A

C₁

2056

C₅H₁₂O

3-Pentanol

¹A

C₁

2057

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

2058

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

2059

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

2060

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

2061

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

2062

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

2063

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

2064

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

2065

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

2066

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

2067

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

2068

C₅H₁₂S

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

¹A^'

C₁

2069

C₄F₂

difluorobutadiyne

2070

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

2071

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

2072

B₂F₄

Diboron tetrafluoride

¹A₁

D_2d

2073

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

2074

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

2075

C₂ClF₃

Ethene, chlorotrifluoro-

2076

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

2077

CFClCClF

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

¹A_G

C_2h

2078

CFClCFCl

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

¹A₁

C_2v

2079

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

2080

C₂Br₄

tetrabromoethene

2081

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

2082

SiF₅^-

silicon pentafluoride anion

2083

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

2084

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

2085

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

2086

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

2087

SF₅

Sulfur pentafluoride

²A₁

C_4v

2088

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

2089

BrF₅

bromine pentafluoride

¹A₁

C_4v

2090

ClF₅

chlorinepentafluoride

¹A₁

C_4v

2091

IF₅

pentafluoroiodine

2092

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

2093

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

2094

CHFClCHClF

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

¹A_G

C_i

2095

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

2096

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

2097

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

2098

CHFClCHFCl

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

¹A

C₂

2099

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

2100

CHCl₂CHCl₂

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

2101

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

2102

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

2103

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

2104

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

2105

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

2106

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

2107

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

2108

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

2109

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

2110

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

2111

C₄H₈Cl₂

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

¹A_g

C_i

2112

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

2113

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

2114

C₄H₈O₂

Butanoic acid

¹A

C₁

2115

C₆H₅CH₂

benzyl radical

²B₁

C_s

2116

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

2117

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

2118

C₆H₅CH₃

toluene

¹A^'

C_s

2119

C₇H₈

Norbornadiene

¹A₁

C_2v

2120

C₇H₁₂

Norbornane

¹A₁

C_2v

2121

C₇H₁₄

cycloheptane

¹A

C₂

2122

C₇H₁₆

2-methylhexane

¹A

C₁

2123

C₇H₁₆

3-methylhexane

¹A

C₁

2124

C₇H₁₆

heptane

¹A₁

C_2v

2125

CH(CN)₃

tricyanomethane

2126

HN=C=C(CN)₂

Dicyanoketenimine

2127

C₆H₅NH₂

aniline

¹A^'

C_s

2128

C₆H₁₃N

cyclohexanamine

¹A

C₁

2129

C₆H₁₅N

triethylamine

¹A

C₃

2130

N₂O₅

Dinitrogen pentoxide

¹A^'

C_s

2131

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

2132

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

2133

C₅H₄O₂

furfural

¹A^'

OCCO cis

2134

C₅H₄O₂

furfural

¹A^'

OCCO trans

2135

C₆H₅OH

phenol

¹A^'

C_s

2136

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

2137

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

2138

C₅H₈O₂

Acetylacetone

¹A

C₂

2139

C₇H₁₀

Norbornene

2140

C₆H₁₀O

cyclohexanone

¹A^'

C_s

2141

C₆H₁₂O

Oxepane

2142

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

2143

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

2144

F₂CCCF₂

tetrafluoroallene

2145

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

2146

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

2147

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

2148

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

2149

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

2150

SeF₆

Selenium hexafluoride

¹A_1G

O_h

2151

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

2152

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

2153

C₆H₅F

Fluorobenzene

¹A₁

C_2v

2154

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2155

C₆H₅Br

bromobenzene

¹A₁

C_2v

2156

C₈H₆

Calicene

¹A₁

C_2v

2157

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

2158

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

2159

C₈H₆

Pentalene

¹A_g

C_2h

2160

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2161

C₈H₈

cubane

¹A_1G

O_h

2162

C₈H₈

cyclooctatetraene

¹A₁

D_2d

2163

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

2164

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

2165

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

2166

C₈H₁₆

cyclooctane

¹A₁

D_4d

2167

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

2168

C₈H₁₈

Octane

¹A_G

C_2h

2169

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

2170

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2171

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

2172

S₄N₄

Tetrasulfur tetranitride

2173

S₈

Octasulfur

¹A₁

D_4d

2174

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2175

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2176

C₆H₅OCH₃

Anisole

¹A^'

C_s

2177

C₅H₉NO₂

Proline

¹A

C₁

2178

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

2179

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

2180

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

2181

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

2182

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2183

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

2184

CF₂ClCF₂Cl

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

¹A_g

C_2h

2185

CF₂ClCFCl₂

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

¹A

C₁

2186

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2187

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2188

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2189

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2190

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

2191

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

2192

C₆H₄Cl₂

1,4-dichlorobenzene

2193

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2194

C₉H₈

Indene

¹A^'

C_s

2195

C₉H₈

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

¹A₁

D_2d

2196

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2197

C₉H₂₀

Nonane

¹A₁

C_2v

2198

C(CN)₄

tetracyanomethane

¹A₁

T_d

2199

C₅H₄N₄

purine

¹A

C_s

2200

C₈H₇N

Indole

¹A^'

C_s

2201

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2202

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

2203

C₆H₅COOH

benzoic acid

¹A^'

C_s

2204

CH₃COC₆H₅

acetophenone

¹A

C₁

2205

C₃Cl₃N₃

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

¹A₁^'

D_3h

2206

C₃F₆

hexafluoropropene

2207

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

2208

C₈H₁₈O

1-Octanol

2209

C₁₀H₈

Azulene

¹A₁

C_2v

2210

C₁₀H₈

naphthalene

¹A_g

D_2h

2211

C₁₀H₁₀

bullvalene

2212

C₁₀H₁₆

adamantane

¹A₁

T_d

2213

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2214

C₁₀H₂₂

Decane

¹A_G

C_2h

2215

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2216

C₄F₆

perfluorobutadiene

¹A

C₂

2217

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2218

C₃F₈

perfluoropropane

¹A₁

C_2v

2219

Fe(CO)₅

Iron pentacarbonyl

¹A₁

C_4v

2220

Fe(CO)₅

Iron pentacarbonyl

¹A₁^'

D_3h

2221

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2222

C₁₂H₈

biphenylene

¹A_g

D_2h

2223

C₁₂H₁₀

biphenyl

¹A

D₂

2224

C₁₂H₁₀

Heptalene

¹A

C₂

2225

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

2226

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

2227

S₂F₁₀

disulphur decafluoride

2228

C₁₃H₁₀

Fluorene

2229

C₁₄H₁₀

Anthracene

¹A_g

D_2h

2230

C₁₄H₁₄

Bibenzyl

¹A

C₂

2231

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2232

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2233

C₁₆H₁₀

Pyrene

¹A_g

D_2h

2234

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2235

C₂₄H₁₂

Coronene

¹A_1G

D_6h

2236

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	He^-	Helium atom anion	he-
4	He⁺	Helium atom cation	he+
5	HeH	Helium hydride	heh
6	He₂⁺	helium diatomic cation	he2+
7	Na⁺	Sodium atom cation	na+
8	Zn^-	Zinc atom anion	zn-
9	Zn⁺	Zinc atom cation	zn+
10	Ti^-	Titanium atom anion	ti-
11	Ti⁺	Titanium atom cation	ti+
12	Cr	Chromium atom	cr
13	Mn	Manganese atom	mn
14	HI⁺	Hydrogen iodide cation	hi+
15	Fe	Iron atom	fe
16	Co	Cobalt atom	cobalt
17	Ni	Nickel atom	ni
18	SiC⁺	silicon monocarbide cation	sic+
19	SiN	Silicon nitride	sin
20	TiN	Titanium mononitride	tin
21	SbN	Antimony nitride	sbn
22	CH₃O	Methoxy radical	ch3o
23	CH₃S	thiomethoxy	ch3s
24	KI	Potassium Iodide	ki
25	ZnF^-	Zinc monofluoride anion	znf-
26	ZnF⁺	Zinc monofluoride cation	znf+
27	SbF	Antimony monofluoride	sbf
28	SbCl	Antimony monochloride	sbcl
29	BrF⁺	bromine fluoride cation	brf+
30	FHF	Hydrogen difluoride	fhf
31	CuCN	Copper cyanide	cucn
32	HCNN	diazomethyl radical	hcnn
33	NH₂BHNH₂	diaminoborane	nh2bhnh2
34	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
35	CS₂H⁺	Carbon disulfide, protonated	cs2h+
36	HNNO	nitrosoazane	hnno
37	CH₃CO^-	Acetyl anion	ch3co-
38	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
39	CH₃OHH₂O	methanol water dimer	ch3ohh2o
40	FOO	Dioxygen monofluoride radical	foo
41	ClOO	chloroperoxy radical	cloo
42	ClS₂	Sulfur chloride	cls2
43	CH₂CHF⁺	fluoroethene cation	ch2chf+
44	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
45	B(CH₃)₃	trimethylborane	bme3
46	SiH(CH₃)₃	trimethylsilane	trimsi
47	C₃H₇N	Azetidine	azet
48	Li₂O₂	dilithium dioxide	li2o2
49	C₂H₂CO	cyclopropenone	c2h2co
50	HCCCHO	2-propynal	hcccho
51	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
52	H₂CS₃	thiocarbonic acid	h2cs3
53	C₃H₄O	2-Propyn-1-ol	c107197
54	C₃H₄O	Methylketene	c6004440
55	NH₂CONH₂⁺	Urea cation	urea+
56	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
57	HCOOHH₂O	Formic acid water dimer	hcoohh2o
58	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
59	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
60	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
61	Na₂F₂	Sodium Fluoride Dimer	na2f2
62	AlBr₃	Aluminum Bromide	albr3
63	ClO₃	Chlorine trioxide	clo3
64	BrO₃^-	Bromate anion	bro3-
65	AsBr₃	Arsenic tribromide	asbr3
66	CHCl₂I	dichloroiodomethane	chcl2i
67	CHI₃	Iodoform	chi3
68	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
69	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
70	CH₂CFCH₃	2-fluoropropene	2fpro
71	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
72	C₅H₇	1,3-pentadienyl radical	pdyl
73	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
74	C₂H₃N₃	1H-1,2,4-Triazole	c288880
75	C₄H₅N	2H-pyrrole	pyrrole2
76	C₄H₅N	3H-pyrrole	pyrrole3
77	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
78	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
79	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
80	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
81	C₄H₄O⁺	Furan cation	furan+
82	C₄H₈O	Furan, tetrahydro-	thf
83	C₄H₁₀O⁺	1-Butanol cation	butanol1+
84	CCl₄⁺	Carbon tetrachloride cation	ccl4+
85	CBr₃I	tribromoiododmethane	cbr3i
86	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
87	CHClCCHCl	1,3-dichloroallene	chclcchcl
88	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
89	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
90	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
91	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
92	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
93	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
94	C₄H₉F	1-fluorobutane	butaf1
95	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
96	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
97	C₆H₆⁺	Benzene cation	c6h6+
98	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
99	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
100	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
101	C₆H₁₂	3-methylenepentane	c760214
102	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
103	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
104	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
105	C₅H₅N	E-2,4-pentadienenitrile	bdcn
106	Li₂CO₃	Lithium Carbonate	li2co3
107	C₄H₄O₂	2(5H)-Furanone	furanone
108	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
109	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
110	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
111	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
112	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
113	C₅H₁₀O	2-Pentanone	mpk
114	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
115	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
116	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
117	C₂FCl₃	fluorotrichloroethene	c2fcl3
118	SbCl₅	Antimony pentachloride	sbcl5
119	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
120	C₇H₈	cycloheptatriene	cht
121	C₇H₈	Quadricyclane	qucy
122	C₆H₇N	2-Methylpyridine	mp
123	C₅H₅NO	2(1H)-Pyridinone	c72762006
124	C₅H₅NO	2(3H)-Pyridinone	c9000048
125	C₅H₅NO	2(5H)-Pyridinone	c9000037
126	C₅H₅NO	2-Pyridinol	c109104
127	C₅H₅NO	3(2H)-Pyridinone	c9000004
128	C₅H₅NO	3(4H)-Pyridinone	c9000026
129	C₅H₅NO	3(6H)-Pyridinone	c9000015
130	C₅H₅NO	3-Pyridinol	c109002
131	C₅H₅NO	4(1H)-Pryidinone	c9000060
132	C₅H₅NO	4(3H)-Pryidinone	c9000059
133	C₅H₅NO	4-Pyridinol	c626642
134	C₆H₆O	2,4-Cyclohexadienone	c24599573
135	C₆H₅SH	Benzenethiol	phsh
136	C₄H₈O₂S	Sulfolane	sulfolane
137	CH(C₂H₃)₃	trivinyl methane	tvm
138	C₆H₁₂O	hexanal	c6h12o
139	CF₃COCl	trifluoroacetyl chloride	cf3cocl
140	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
141	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
142	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
143	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
144	CH₃C₆H₄CH₃	meta-xylene	mxylene
145	CH₃C₆H₄CH₃	paraxylene	pxylene
146	C₄O₄^--	squarate dianion	c4o4--
147	C₄H₄N₂O₂	Uracil	uracil
148	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
149	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
150	IF₇	Iodine heptafluoride	if7
151	C₆H₄F₂	metadifluorobenzene	mdfb
152	Fe(C₅H₅)₂	ferrocene	fecp2
153	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
154	C₁₂H₈	Acenaphthylene	acenaph
155	C₁₄H₁₀	Phenanthrene	phenanthrene
156	C₁₈H₁₂	Tetracene	tetracene

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

He^-

Helium atom anion

he-

He⁺

Helium atom cation

he+

HeH

Helium hydride

heh

He₂⁺

helium diatomic cation

he2+

Na⁺

Sodium atom cation

na+

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Chromium atom

Manganese atom

HI⁺

Hydrogen iodide cation

hi+

Iron atom

Cobalt atom

cobalt

Nickel atom

SiC⁺

silicon monocarbide cation

sic+

SiN

Silicon nitride

sin

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

CH₃O

Methoxy radical

ch3o

CH₃S

thiomethoxy

ch3s

Potassium Iodide

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

BrF⁺

bromine fluoride cation

brf+

FHF

Hydrogen difluoride

fhf

CuCN

Copper cyanide

cucn

HCNN

diazomethyl radical

hcnn

NH₂BHNH₂

diaminoborane

nh2bhnh2

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

CS₂H⁺

Carbon disulfide, protonated

cs2h+

HNNO

nitrosoazane

hnno

CH₃CO^-

Acetyl anion

ch3co-

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

CH₃OHH₂O

methanol water dimer

ch3ohh2o

FOO

Dioxygen monofluoride radical

foo

ClOO

chloroperoxy radical

cloo

ClS₂

Sulfur chloride

cls2

CH₂CHF⁺

fluoroethene cation

ch2chf+

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

B(CH₃)₃

trimethylborane

bme3

SiH(CH₃)₃

trimethylsilane

trimsi

C₃H₇N

Azetidine

azet

Li₂O₂

dilithium dioxide

li2o2

C₂H₂CO

cyclopropenone

c2h2co

HCCCHO

2-propynal

hcccho

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

H₂CS₃

thiocarbonic acid

h2cs3

C₃H₄O

2-Propyn-1-ol

c107197

C₃H₄O

Methylketene

c6004440

NH₂CONH₂⁺

Urea cation

urea+

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

HCOOHH₂O

Formic acid water dimer

hcoohh2o

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

Na₂F₂

Sodium Fluoride Dimer

na2f2

AlBr₃

Aluminum Bromide

albr3

ClO₃

Chlorine trioxide

clo3

BrO₃^-

Bromate anion

bro3-

AsBr₃

Arsenic tribromide

asbr3

CHCl₂I

dichloroiodomethane

chcl2i

CHI₃

Iodoform

chi3

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

CH₂CFCH₃

2-fluoropropene

2fpro

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

C₅H₇

1,3-pentadienyl radical

pdyl

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

C₂H₃N₃

1H-1,2,4-Triazole

c288880

C₄H₅N

2H-pyrrole

pyrrole2

C₄H₅N

3H-pyrrole

pyrrole3

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

C₄H₄O⁺

Furan cation

furan+

C₄H₈O

Furan, tetrahydro-

thf

C₄H₁₀O⁺

1-Butanol cation

butanol1+

CCl₄⁺

Carbon tetrachloride cation

ccl4+

CBr₃I

tribromoiododmethane

cbr3i

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

CHClCCHCl

1,3-dichloroallene

chclcchcl

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

C₄H₉F

1-fluorobutane

butaf1

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

C₆H₆⁺

Benzene cation

c6h6+

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

C₆H₁₂

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

dmcb12t

100

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

101

C₆H₁₂

3-methylenepentane

c760214

102

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

103

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

104

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

105

C₅H₅N

E-2,4-pentadienenitrile

bdcn

106

Li₂CO₃

Lithium Carbonate

li2co3

107

C₄H₄O₂

2(5H)-Furanone

furanone

108

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

109

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

110

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

111

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

112

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

113

C₅H₁₀O

2-Pentanone

mpk

114

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

115

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

116

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

117

C₂FCl₃

fluorotrichloroethene

c2fcl3

118

SbCl₅

Antimony pentachloride

sbcl5

119

C₄H₈Cl₂

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

c2211678

120

C₇H₈

cycloheptatriene

cht

121

C₇H₈

Quadricyclane

qucy

122

C₆H₇N

2-Methylpyridine

123

C₅H₅NO

2(1H)-Pyridinone

c72762006

124

C₅H₅NO

2(3H)-Pyridinone

c9000048

125

C₅H₅NO

2(5H)-Pyridinone

c9000037

126

C₅H₅NO

2-Pyridinol

c109104

127

C₅H₅NO

3(2H)-Pyridinone

c9000004

128

C₅H₅NO

3(4H)-Pyridinone

c9000026

129

C₅H₅NO

3(6H)-Pyridinone

c9000015

130

C₅H₅NO

3-Pyridinol

c109002

131

C₅H₅NO

4(1H)-Pryidinone

c9000060

132

C₅H₅NO

4(3H)-Pryidinone

c9000059

133

C₅H₅NO

4-Pyridinol

c626642

134

C₆H₆O

2,4-Cyclohexadienone

c24599573

135

C₆H₅SH

Benzenethiol

phsh

136

C₄H₈O₂S

Sulfolane

sulfolane

137

CH(C₂H₃)₃

trivinyl methane

tvm

138

C₆H₁₂O

hexanal

c6h12o

139

CF₃COCl

trifluoroacetyl chloride

cf3cocl

140

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

141

CF₃CHCl₂

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

cf3chcl2

142

CHCl₂CClF₂

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

chcl2cclf2

143

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

144

CH₃C₆H₄CH₃

meta-xylene

mxylene

145

CH₃C₆H₄CH₃

paraxylene

pxylene

146

C₄O₄^--

squarate dianion

c4o4--

147

C₄H₄N₂O₂

Uracil

uracil

148

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

149

CF₃CCl₃

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

cf3ccl3

150

IF₇

Iodine heptafluoride

if7

151

C₆H₄F₂

metadifluorobenzene

mdfb

152

Fe(C₅H₅)₂

ferrocene

fecp2

153

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

154

C₁₂H₈

Acenaphthylene

acenaph

155

C₁₄H₁₀

Phenanthrene

phenanthrene

156

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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