CCCBDB List of Species with completed calculations

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List of which calculations are completed at QCISD /3-21G

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count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
12	He	Helium atom
13	He^-	Helium atom anion	²S	K_h
14	He⁺	Helium atom cation	²S	K_h
15	HeH⁺	Helium hydride cation	¹Σ	C_∞v
16	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
17	Li	Lithium atom	²S	K_h
18	Li^-	Lithium atom anion	¹S	K_h
19	Li⁺	Lithium atom cation	¹S	K_h
20	Na	Sodium atom	²S	K_h
21	Na^-	Sodium atom anion	¹S	K_h
22	Na⁺	Sodium atom cation	¹S	K_h
23	K	Potassium atom	²S	K_h
24	K^-	Potassium atom anion	¹S	K_h
25	K⁺	Potassium atom cation	¹S	K_h
26	Cu	Copper atom	²S	K_h
27	Cu^-	Copper atom anion	¹S	K_h
28	Cu⁺	Copper atom cation	¹S	K_h
29	LiH	Lithium Hydride	¹Σ	C_∞v
30	LiH^-	lithium hydride anion	²Σ	C_∞v
31	LiH⁺	lithium hydride cation	²Σ	C_∞v
32	NaH	sodium hydride	¹Σ	C_∞v
33	NaH^-	sodium hydride anion	²Σ	C_∞v
34	NaH⁺	sodium hydride cation	²Σ	C_∞v
35	KH	Potassium hydride	¹Σ	C_∞v
36	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
37	CuH	Copper monohydride	¹Σ	C_∞v
38	Be	Beryllium atom	¹S	K_h
39	Be^-	Beryllium atom anion	²P	K_h
40	Be⁺	Beryllium atom cation	²S	K_h
41	Mg	Magnesium atom	¹S	K_h
42	Mg^-	Magnesium atom anion	²P	K_h
43	Mg⁺	Magnesium atom cation	²S	K_h
44	Ca	Calcium atom	¹S	K_h
45	Ca^-	Calcium atom anion	²D	K_h
46	Ca⁺	Calcium atom cation	²S	K_h
47	Zn	Zinc atom	¹S	K_h
48	BeH	beryllium monohydride	²Σ	C_∞v
49	BeH^-	berylium monohydride anion	¹Σ	C_∞v
50	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
51	MgH	magnesium monohydride	²Σ	C_∞v
52	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
53	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
54	CaH	Calcium monohydride	²Σ	C_∞v
55	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
56	TiH	Titanium monohydride	⁴Φ	C_∞v
57	ZnH	Zinc monohydride	²Σ	C_∞v
58	ZnH⁺	Zinc, protonated
59	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
60	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
61	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
62	BeH₂⁺	Beryllium dihydride cation
63	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
64	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
65	ZnH₂	Zinc hydride	¹A₁	C_2v
66	B	Boron atom	²P	K_h
67	B	Boron atom	⁴P	K_h
68	B^-	Boron atom anion	³P	K_h
69	B⁺	Boron atom cation	¹S	K_h
70	Al	Aluminum atom	²P	K_h
71	Al^-	Aluminum atom anion	³P	K_h
72	Al⁺	Aluminum atom cation	¹S	K_h
73	Sc	Scandium atom	²D	K_h
74	Sc⁺	Scandium cation	³D	K_h
75	Ga	Gallium atom	²P
76	Ga^-	Gallium atom anion	³P	O_h
77	Ga⁺	Gallium atom cation	¹S
78	BH	Boron monohydride	¹Σ	C_∞v
79	BH	Boron monohydride	³Π	C_∞v
80	BH^-	boron monohydride anion	²Π	C_∞v
81	BH^-	boron monohydride anion	⁴Σ	C_∞v
82	BH⁺	boron monohydride cation	²Σ	C_∞v
83	AlH	aluminum monohydride	¹Σ	C_∞v
84	AlH^-	aluminum monohydride anion	²Π	C_∞v
85	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
86	ScH	Scandium monohydride	¹Σ	C_∞v
87	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
88	GaH	Gallium monohydride	¹Σ	C_∞v
89	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
90	BH₂	boron dihydride	²A₁	C_2v
91	BH₂^-	boron dihydride anion	³B₁	C_2v
92	BH₂^-	boron dihydride anion	¹A₁	C_2v
93	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
94	AlH₂	aluminum dihydride	²A₁	C_2v
95	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
96	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
97	BH₃	boron trihydride	¹A₁^'	D_3h
98	BH₃^-	boron trihydride anion	²A₂^"	D_3h
99	BH₃⁺	boron trihydride cation	²E^'	D_3h
100	BH₃⁺	boron trihydride cation	²B₂	C_2v
101	BH₃⁺	boron trihydride cation		C_2v
102	AlH₃	aluminum trihydride	¹A₁^'	D_3h
103	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
104	AlH₃^-	aluminum trihydride anion		C_3v
105	AlH₃⁺	aluminum trihydride cation	²E	D_3h
106	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
107	ScH₃	Scandium trihydride	¹A₁^'	D_3h
108	ScH₃	Scandium trihydride	¹A₁	C_3v
109	GaH₃	Gallium trihydride	¹A₁^'	D_3h
110	BH₄	borohydride	²B₂	C_2v
111	BH₄^-	borohydride anion	¹A₁	T_d
112	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
113	C	Carbon atom	³P₀	K_h
114	C	Carbon atom	³P₁	K_h
115	C^-	Carbon atom anion	⁴S	K_h
116	C^-	Carbon atom anion	²D	K_h
117	C⁺	Carbon atom cation	²P	K_h
118	Si	Silicon atom	³P	K_h
119	Si	Silicon atom	¹S	K_h
120	Si^-	Silicon atom anion	⁴S	K_h
121	Si⁺	Silicon atom cation	²P	K_h
122	Ti	Titanium atom	³F	K_h
123	Ge	Germanium atom	³P	K_h
124	Ge^-	Germanium anion	⁴S	K_h
125	Ge⁺	Germanium cation	²P	K_h
126	Sn	Tin atom
127	Sn⁺	Tin cation
128	CH	Methylidyne	²Π_1/2	C_∞v
129	CH	Methylidyne	⁴Σ^-	C_∞v
130	CH^-	methylidyne anion	³Σ	C_∞v
131	CH⁺	Methylidyne cation	¹Σ	C_∞v
132	SiH	Silylidyne	²Π	C_∞v
133	SiH^-	silicon monohydride anion	³Σ	C_∞v
134	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
135	GeH	germylidene	²Π	C_∞v
136	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
137	CH₂	Methylene	³B₁	C_2v
138	CH₂	Methylene	³Σ_G	D_∞h
139	CH₂	Methylene	¹A₁	C_2v
140	CH₂^-	methylene anion	²B₁	C_2v
141	CH₂⁺	methylene cation	²A₁	C_2v
142	CH₂⁺	methylene cation	²Π	D_∞h
143	SiH₂	silicon dihydride	¹A₁	C_2v
144	SiH₂	silicon dihydride	³B₁	C_2v
145	SiH₂^-	silicon dihydride anion	²B₁	C_2v
146	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
147	GeH₂	germylene	¹A₁	C_2v
148	GeH₂^-	germylene anion	²B₁	C_2v
149	CH₃	Methyl radical	²A₁	D_3h
150	CH₃^-	methyl anion	¹A₁	C_3v
151	CH₃⁺	methyl cation	¹A₁^'	D_3h
152	SiH₃	Silyl radical	²A₁	C_3v
153	SiH₃^-	Silyl anion	¹A₁	C_3v
154	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
155	GeH₃	Germyl radical	²A₁	C_3v
156	GeH₃⁺	germyl cation	¹A₁^'	D_3h
157	CD₄	methane-d4	¹A₁	T_d
158	CH₂D₂	methane-d2	¹A₁	C_2v
159	CH₃D	methane-d	¹A₁	C_3v
160	CH₄	Methane	¹A₁	T_d
161	CH₄^-	Methane anion	²A₁	T_d
162	CH₄^-	Methane anion	²A₁	C_3v
163	CH₄⁺	Methane cation	²B₁	C_2v
164	CH₄⁺	Methane cation	²T₂	T_d
165	CH₄⁺	Methane cation	²B₂	D_2d
166	CHD₃	methane-d3	¹A₁	C_3v
167	SiH₂D₂	silane-d2
168	SiH₄	Silane	¹A₁	T_d
169	GeH₄	Germane	¹A₁	T_d
170	SnH₄	Stannane
171	SiH₅⁺	Silane, protonated
172	N	Nitrogen atom	⁴S	K_h
173	N^-	Nitrogen atom anion	³S	K_h
174	N⁺	Nitrogen atom cation	³P	K_h
175	P	Phosphorus atom	⁴S	K_h
176	P^-	Phosphorus atom anion	³P	K_h
177	P⁺	Phosphorus atom cation	³P	K_h
178	V	Vanadium atom	⁴F	K_h
179	V⁺	Vanadium atom cation	⁵D	K_h
180	As	Arsenic atomic	⁴S	K_h
181	As^-	Arsenic anion	³P	K_h
182	As⁺	Arsenic cation	³P	K_h
183	Sb	Antimony atom
184	NH	Imidogen	³Σ^-	C_∞v
185	NH	Imidogen	¹Σ⁺	C_∞v
186	NH^-	Imidogen anion	²Π	C_∞v
187	NH⁺	imidogen cation	²Π	C_∞v
188	PH	phosphorus monohydride	³Σ^-	C_∞v
189	PH	phosphorus monohydride	¹Δ	C_∞v
190	PH^-	phosphorus monohydride anion	²Π	C_∞v
191	PH⁺	phosphorus monohydride cation	²Π	C_∞v
192	AsH	Arsenic monohydride	³Σ	C_∞v
193	AsH	Arsenic monohydride	¹Σ	C_∞v
194	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
195	SbH	Antimony monohydride
196	ND₂	Amidogen-d2	²B₁	C_2v
197	NH₂	Amino radical	²B₁	C_2v
198	NH₂^-	amino anion	¹A₁	C_2v
199	NH₂⁺	Amino cation	³B₁	C_2v
200	NH₂⁺	Amino cation	¹A₁	C_2v
201	PH₂	Phosphino radical	²B₁	C_2v
202	PH₂^-	Phosphino anion	¹A₁	C_2v
203	PH₂⁺	Phosphino cation	¹A₁	C_2v
204	AsH₂	Arsenic dihydride	²A₁	C_2v
205	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
206	ND₃	Ammonia-d3	¹A₁	C_3v
207	NH₃	Ammonia	¹A₁	C_3v
208	NH₃^-	Ammonia anion	²A₁	C_3v
209	NH₃⁺	ammonia cation	²A₂^"	D_3h
210	PH₃	Phosphine	¹A₁	C_3v
211	PH₃⁺	Phosphine cation	²A₁	C_3v
212	AsH₃	Arsine	¹A₁	C_3v
213	AsH₃⁺	Arsine cation	²A₁	C_3v
214	SbH₃	Stibine
215	AsH₄⁺	Arsonium
216	NH₄	Ammonium radical
217	NH₄⁺	ammonium cation	¹A₁	T_d
218	PH₄	Phosphoranyl radical
219	PH₄⁺	phosphonium cation
220	O	Oxygen atom	³S	K_h
221	O^-	Oxygen atom anion	²P	K_h
222	O⁺	Oxygen atom cation	⁴S	K_h
223	S	Sulfur atom	³P	K_h
224	S	Sulfur atom
225	S^-	Sulfur atom anion	²P	K_h
226	S⁺	Sulfur atom cation	⁴S	K_h
227	Se	Selenium atom	³P	K_h
228	Se^-	Selenium atom anion	²P	K_h
229	Se⁺	Selenium atom cation	⁴S	K_h
230	Te	Tellurium atom
231	Te⁺	Tellurium atom cation
232	DO	Hydroxyl-d	²Π	C_∞v
233	OH	Hydroxyl radical	²Π	C_∞v
234	OH^-	hydroxide anion	¹Σ	C_∞v
235	OH⁺	hydoxyl cation	³Σ	C_∞v
236	OH⁺	hydoxyl cation	¹Σ	C_∞v
237	DS	Mercapto-d	²Π	C_∞v
238	HS	Mercapto radical	²Π	C_∞v
239	HS^-	mercapto anion	¹Σ	C_∞v
240	HS⁺	sulfur monohydride cation	³Σ	C_∞v
241	CrH	Chromium hydride	⁶Σ	C_∞v
242	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
243	HSe	Selenium monohydride	²Π	C_∞v
244	HSe^-	selenium monohydride anion	¹Σ	C_∞v
245	HSe⁺	selenium monohydride cation	³Σ	C_∞v
246	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
247	TeH	Telluryl radical
248	D₂O	Deuterium oxide	¹A₁	C_2v
249	H₂O	Water	¹A₁	C_2v
250	H₂O^-	water anion	²A₁	C_2v
251	H₂O^-	water anion	²A^'	C_s
252	H₂O⁺	water cation	²B₁	C_2v
253	HDO	Water-d1	¹A₁	C_2v
254	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
255	H₂S	Hydrogen sulfide	¹A₁	C_2v
256	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
257	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
258	H₂Se	Hydrogen selenide	¹A₁	C_2v
259	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
260	H₂Te	Hydrogen Telluride
261	H₃O⁺	hydronium cation	¹A₁	C_3v
262	H₃S⁺	Sulfonium cation	¹A₁	C_3v
263	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
264	F	Fluorine atom	²P	K_h
265	F^-	Fluorine atom anion	¹S	K_h
266	F⁺	Fluorine atom cation	³S	K_h
267	F⁺	Fluorine atom cation	¹D	K_h
268	Cl	Chlorine atom	²P	K_h
269	Cl^-	Chlorine atom anion	¹S	K_h
270	Cl⁺	Chlorine atom cation	³P	K_h
271	Cl⁺	Chlorine atom cation	¹D	K_h
272	Br	Bromine atom	²P	K_h
273	Br^-	Bromine atom anion	¹S	K_h
274	Br⁺	Bromine atom cation	³P	K_h
275	I	Iodine atom	²P	K_h
276	I^-	Iodine atom anion	¹S	K_h
277	I⁺	Iodine atom cation	³P	K_h
278	DF	Hydrofluoric acid-d	¹Σ	C_∞v
279	HF	Hydrogen fluoride	¹Σ	C_∞v
280	HF^-	hydrogen fluoride anion	²Σ	C_∞v
281	HF⁺	hydrogen fluoride cation	²Π	C_∞v
282	DCl	Hydrochloric acid-d	¹Σ	C_∞v
283	HCl	Hydrogen chloride	¹Σ	C_∞v
284	HCl^-	hydrogen chloride anion	²Σ	C_∞v
285	HCl⁺	hydrogen chloride cation	²Π	C_∞v
286	HBr	hydrogen bromide	¹Σ	C_∞v
287	HBr^-	hydrogen bromide anion	²Σ	C_∞v
288	HBr⁺	hydrogen bromide cation	²Π	C_∞v
289	HI	Hydrogen iodide	¹Σ	C_∞v
290	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
291	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
292	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
293	Ne	Neon atom	¹S	K_h
294	Ne	Neon atom
295	Ne^-	Neon atom anion	²S	K_h
296	Ne⁺	Neon atom cation	²P	K_h
297	Ar	Argon atom	¹S	K_h
298	Ar^-	Argon atom anion	²S	K_h
299	Ar⁺	Argon atom cation	²P	K_h
300	Kr	Krypton atom	¹S	K_h
301	Kr⁺	Krypton cation	²P	K_h
302	Xe	Xenon atom	¹S	K_h
303	HeLi⁺	Helium Lithium cation
304	NeH	neon hydrogen	²Σ	C_∞v
305	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
306	ArH⁺	Argon hydride cation	¹Σ	C_∞v
307	KrH⁺	Protonated Krypton	¹Σ	C_∞v
308	XeH⁺	Xenon, protonated	¹Σ	C_∞v
309	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
310	Li₂	Lithium diatomic	¹Σ_g	D_∞v
311	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
312	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
313	NaLi	lithium sodium	¹Σ	C_∞v
314	NaLi^-	lithium sodium anion	²Σ	C_∞v
315	NaLi⁺	lithium sodium cation	²Σ	C_∞v
316	LiK	Lithium Potassium	¹Σ	C_∞v
317	Na₂	Sodium diatomic	¹Σ_g	D_∞h
318	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
319	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
320	NaK	Sodium Potassium	¹Σ	C_∞v
321	NaK⁺	Sodium Potassium diatomic cation		1
322	K₂	Potassium diatomic	¹Σ_g	D_∞h
323	LiBe	Lithium Beryllium	²Σ	C_∞v
324	LiMg	Lithium magnesium	²Σ	C_∞v
325	NaBe	Sodium Beryllium	²Σ	C_∞v
326	NaMg	Sodium Magnesium	²Σ	C_∞v
327	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
328	Be₂	Beryllium diatomic	³Π_g	D_∞h
329	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
330	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
331	BeMg	Beryllium Magnesium	¹Σ	C_∞v
332	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
333	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
334	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
335	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
336	LiB	Lithium boride	³Π	C_∞v
337	LiAl	Lithium Aluminum
338	NaAl	Sodium aluminum	¹Σ	C_∞v
339	BeB	Beryllium monoboride	²Π	C_∞v
340	B₂	Boron diatomic	³Σ_g	D_∞h
341	B₂	Boron diatomic	¹Σ_g	D_∞h
342	B₂	Boron diatomic	⁵Σ_u	D_∞h
343	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
344	B₂⁺	Boron diatomic cation	²Π	D_∞h
345	BAl	Boron Aluminum	³Σ	C_∞v
346	Al₂	Aluminum diatomic	³Σ_g	D_∞h
347	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
348	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
349	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
350	BGa	Boron Gallium	³Σ	C_∞v
351	AlGa	Aluminum Gallium	³Σ	C_∞v
352	AlGa	Aluminum Gallium	¹Σ	C_∞v
353	Ga₂	Gallium diatomic	³P_iu
354	HBBH	Diborane(2)	³Σ_G	D_∞h
355	LiBH₄	Lithium borohydride	¹A₁	C_3v
356	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
357	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
358	B₂H₆	Diborane	¹A_g	D_2h
359	B₂H₆⁺	Diborane cation
360	Al₂H₆	dialane	¹A_G	D_2h
361	Ga₂H₆	digallane	¹A_G	D_2h
362	LiC	Lithium Carbide	⁴Σ	C_∞v
363	BeC	Beryllium Carbide	³Σ^-	C_∞v
364	BeC	Beryllium Carbide
365	CaC	Calcium monocarbide
366	BC	boron monocarbide	⁴Σ^-	C_∞v
367	BC	boron monocarbide	²Π	C_∞v
368	BC^-	boron monocarbide anion	³Π_u	C_∞v
369	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
370	BC⁺	boron monocarbide cation	³Σ	C_∞v
371	BC⁺	boron monocarbide cation	¹Σ	C_∞v
372	AlC	Aluminum carbide	⁴Σ	C_∞v
373	BSi	Boron silicide	⁴Σ	C_∞v
374	BSi	Boron silicide	²Σ	C_∞v
375	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
376	C₂	Carbon diatomic	³Π_u	D_∞h
377	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
378	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
379	C₂⁺	carbon diatomic cation	²Π	D_∞h
380	SiC	silicon monocarbide	³Σ	C_∞v
381	SiC	silicon monocarbide	¹Σ	C_∞v
382	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
383	SiC⁺	silicon monocarbide cation	²Π	C_∞v
384	Si₂	Silicon diatomic	³Σ_g	D_∞h
385	Si₂	Silicon diatomic	¹Σ_g	D_∞h
386	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
387	Si₂⁺	silcon diatomic cation	²Π	D_∞h
388	GeC	Germanium monocarbide	¹Σ	C_∞v
389	GeC	Germanium monocarbide
390	SiGe	Silicon Germanium
391	Ge₂	Germanium diatomic	³Σ_g	D_∞h
392	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
393	C₂H	Ethynyl radical	²Σ	C_∞v
394	C₂H^-	Ethynyl anion	¹Σ	C_∞v
395	C₂H⁺	Ethynyl cation	³Π	C_∞v
396	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
397	ZnCH₂	Zinc methylene	³B₁	C_2v
398	ZnCH₂	Zinc methylene	¹A₁	C_2v
399	ZnCH₂	Zinc methylene	¹A^'	C_s
400	C₂H₂	Acetylene	¹Σ_g	D_∞h
401	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
402	C₂H₂⁺	acetylene cation
403	CCH₂	vinylidene	¹A₁	C_2v
404	CCH₂	vinylidene	³B₂	C_2v
405	H₂CC^-	vinylidene anion
406	HCCH^-	acetylene anion
407	HCCH^-	acetylene anion
408	Si₂H₂	disilyne
409	Si₂H₂	disilyne
410	Si₂H₂	disilyne
411	Si₂H₂	disilyne
412	CH₃Li	methyl lithium	¹A₁	C_3v
413	CuCH₃	monomethyl copper	¹A₁	C_3v
414	ZnCH₃	Zinc monomethyl	²A₁	C_3v
415	CH₂BH	methyleneborane	¹A₁	C_2v
416	C₂H₃	vinyl	²A^'	C_s
417	C₂H₃^-	vinyl anion	¹A^'	C_s
418	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
419	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
420	C₂H₄	Ethylene	¹A_g	D_2h
421	C₂H₄^-	Ethylene anion	²B_2g	D_2h
422	C₂H₄^-	Ethylene anion	²A_g	C_2h
423	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
424	C₂H₄⁺	Ethylene cation	²B₃	D₂
425	CH₃CH	methylmethylene	³A^"	C_s
426	CH₂SiH₂	silaethylene	¹A₁	C_2v
427	Si₂H₄	Disilene
428	Si₂H₄	Disilene
429	Si₂H₄	Disilene
430	CH₃BH₂	methylborane	¹A^'	C_s
431	C₂H₅	Ethyl radical	²A^'	C_s
432	C₂H₅^-	Ethyl anion	¹A^'	C_s
433	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
434	C₂H₆	Ethane	¹A_1g	D_3d
435	C₂H₆	Ethane	¹A₁^'	D_3h
436	C₂H₆⁺	ethane cation	²B_g	C_2h
437	C₂H₆⁺	ethane cation	²A_g	C_i
438	CH₃SiH₃	methyl silane	¹A₁	C₃
439	Si₂H₆	disilane	¹E_u	D_3d
440	GeH₃CH₃	methyl germane	¹A₁	C_3v
441	C₂H₇⁺	Ethane, protonated	¹A	C₂
442	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
443	LiN	Lithium Nitride	³Σ	C_∞v
444	LiN	Lithium Nitride	¹Σ	C_∞v
445	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
446	LiP	Lithium monophosphide
447	LiP	Lithium monophosphide
448	BeN	Beryllium mononitride	⁴Σ	C_∞v
449	BeN	Beryllium mononitride	²Π	C_∞v
450	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
451	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
452	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
453	MgN	Magnesium Nitride
454	MgN	Magnesium Nitride
455	BN^-	boron nitride anion	²Σ	C_∞v
456	AlN^-	aluminum mononitride anion	²Σ	C_∞v
457	AlN⁺	aluminum mononitride cation	²Π	C_∞v
458	BP	Boron monophosphide	³Π	C_∞v
459	BP	Boron monophosphide	¹Σ	C_∞v
460	AlP	Aluminum monophosphide	³Σ	C_∞v
461	AlP	Aluminum monophosphide	³Π	C_∞v
462	AlP	Aluminum monophosphide	¹Σ	C_∞v
463	GaN	Gallium mononitride	³Π	C_∞v
464	GaN	Gallium mononitride	¹Σ	C_∞v
465	GaP	Gallium monophosphide	³Σ	C_∞v
466	GaP	Gallium monophosphide	¹Σ	C_∞v
467	GaAs	Gallium arsenide	³Π
468	GaAs	Gallium arsenide	¹Σ
469	BN	boron nitride	³Π	C_∞v
470	BN	boron nitride	¹Σ	C_∞v
471	BN⁺	boron nitride cation	²Π	C_∞v
472	AlN	Aluminum nitride	³Π_i	C_∞v
473	AlN	Aluminum nitride	¹Σ	C_∞v
474	CN	Cyano radical	²Σ	C_∞v
475	CN^-	cyanide anion	¹Σ	C_∞v
476	CN⁺	Cyano cation	¹Σ	C_∞v
477	CP	Carbon monophosphide	²Σ	C_∞v
478	CP^-	carbon monophosphide anion	¹Σ	C_∞v
479	CP⁺	carbon monophosphide cation	³Σ	C_∞v
480	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
481	SiN	Silicon nitride	²Σ	C_∞v
482	SiN^-	silicon mononitride anion	¹Σ	C_∞v
483	SiN⁺	silicon mononitride cation	³Π	C_∞v
484	SiP	Silicon monophosphide	²Π	C_∞v
485	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
486	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
487	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
488	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
489	N₂	Nitrogen diatomic
490	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
491	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
492	PN	Phosphorus mononitride	¹Σ	C_∞v
493	PN^-	phosphorus nitride anion	²Π	C_∞v
494	PN⁺	phosphorus nitride cation	²Π	C_∞v
495	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
496	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
497	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
498	AsN	Arsenic mononitride	¹Σ	C_∞v
499	AsP	Arsenic monophosphide	¹Σ	C_∞v
500	As₂	Arsenic diatomic	¹Σ_g	D_∞h

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

Helium atom

He^-

Helium atom anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Potassium atom

²S

K_h

K^-

Potassium atom anion

¹S

K_h

K⁺

Potassium atom cation

¹S

K_h

Copper atom

²S

K_h

Cu^-

Copper atom anion

¹S

K_h

Cu⁺

Copper atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

Zinc atom

¹S

K_h

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

¹A₁

C_2v

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

100

BH₃⁺

boron trihydride cation

²B₂

C_2v

101

BH₃⁺

boron trihydride cation

C_2v

102

AlH₃

aluminum trihydride

¹A₁^'

D_3h

103

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

104

AlH₃^-

aluminum trihydride anion

C_3v

105

AlH₃⁺

aluminum trihydride cation

²E

D_3h

106

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

107

ScH₃

Scandium trihydride

¹A₁^'

D_3h

108

ScH₃

Scandium trihydride

¹A₁

C_3v

109

GaH₃

Gallium trihydride

¹A₁^'

D_3h

110

BH₄

borohydride

²B₂

C_2v

111

BH₄^-

borohydride anion

¹A₁

T_d

112

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

113

Carbon atom

³P₀

K_h

114

Carbon atom

³P₁

K_h

115

C^-

Carbon atom anion

⁴S

K_h

116

C^-

Carbon atom anion

²D

K_h

117

C⁺

Carbon atom cation

²P

K_h

118

Silicon atom

³P

K_h

119

Silicon atom

¹S

K_h

120

Si^-

Silicon atom anion

⁴S

K_h

121

Si⁺

Silicon atom cation

²P

K_h

122

Titanium atom

³F

K_h

123

Germanium atom

³P

K_h

124

Ge^-

Germanium anion

⁴S

K_h

125

Ge⁺

Germanium cation

²P

K_h

126

Tin atom

127

Sn⁺

Tin cation

128

Methylidyne

²Π_1/2

C_∞v

129

Methylidyne

⁴Σ^-

C_∞v

130

CH^-

methylidyne anion

³Σ

C_∞v

131

CH⁺

Methylidyne cation

¹Σ

C_∞v

132

SiH

Silylidyne

²Π

C_∞v

133

SiH^-

silicon monohydride anion

³Σ

C_∞v

134

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

135

GeH

germylidene

²Π

C_∞v

136

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

137

CH₂

Methylene

³B₁

C_2v

138

CH₂

Methylene

³Σ_G

D_∞h

139

CH₂

Methylene

¹A₁

C_2v

140

CH₂^-

methylene anion

²B₁

C_2v

141

CH₂⁺

methylene cation

²A₁

C_2v

142

CH₂⁺

methylene cation

²Π

D_∞h

143

SiH₂

silicon dihydride

¹A₁

C_2v

144

SiH₂

silicon dihydride

³B₁

C_2v

145

SiH₂^-

silicon dihydride anion

²B₁

C_2v

146

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

147

GeH₂

germylene

¹A₁

C_2v

148

GeH₂^-

germylene anion

²B₁

C_2v

149

CH₃

Methyl radical

²A₁

D_3h

150

CH₃^-

methyl anion

¹A₁

C_3v

151

CH₃⁺

methyl cation

¹A₁^'

D_3h

152

SiH₃

Silyl radical

²A₁

C_3v

153

SiH₃^-

Silyl anion

¹A₁

C_3v

154

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

155

GeH₃

Germyl radical

²A₁

C_3v

156

GeH₃⁺

germyl cation

¹A₁^'

D_3h

157

CD₄

methane-d4

¹A₁

T_d

158

CH₂D₂

methane-d2

¹A₁

C_2v

159

CH₃D

methane-d

¹A₁

C_3v

160

CH₄

Methane

¹A₁

T_d

161

CH₄^-

Methane anion

²A₁

T_d

162

CH₄^-

Methane anion

²A₁

C_3v

163

CH₄⁺

Methane cation

²B₁

C_2v

164

CH₄⁺

Methane cation

²T₂

T_d

165

CH₄⁺

Methane cation

²B₂

D_2d

166

CHD₃

methane-d3

¹A₁

C_3v

167

SiH₂D₂

silane-d2

168

SiH₄

Silane

¹A₁

T_d

169

GeH₄

Germane

¹A₁

T_d

170

SnH₄

Stannane

171

SiH₅⁺

Silane, protonated

172

Nitrogen atom

⁴S

K_h

173

N^-

Nitrogen atom anion

³S

K_h

174

N⁺

Nitrogen atom cation

³P

K_h

175

Phosphorus atom

⁴S

K_h

176

P^-

Phosphorus atom anion

³P

K_h

177

P⁺

Phosphorus atom cation

³P

K_h

178

Vanadium atom

⁴F

K_h

179

V⁺

Vanadium atom cation

⁵D

K_h

180

Arsenic atomic

⁴S

K_h

181

As^-

Arsenic anion

³P

K_h

182

As⁺

Arsenic cation

³P

K_h

183

Antimony atom

184

Imidogen

³Σ^-

C_∞v

185

Imidogen

¹Σ⁺

C_∞v

186

NH^-

Imidogen anion

²Π

C_∞v

187

NH⁺

imidogen cation

²Π

C_∞v

188

phosphorus monohydride

³Σ^-

C_∞v

189

phosphorus monohydride

¹Δ

C_∞v

190

PH^-

phosphorus monohydride anion

²Π

C_∞v

191

PH⁺

phosphorus monohydride cation

²Π

C_∞v

192

AsH

Arsenic monohydride

³Σ

C_∞v

193

AsH

Arsenic monohydride

¹Σ

C_∞v

194

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

195

SbH

Antimony monohydride

196

ND₂

Amidogen-d2

²B₁

C_2v

197

NH₂

Amino radical

²B₁

C_2v

198

NH₂^-

amino anion

¹A₁

C_2v

199

NH₂⁺

Amino cation

³B₁

C_2v

200

NH₂⁺

Amino cation

¹A₁

C_2v

201

PH₂

Phosphino radical

²B₁

C_2v

202

PH₂^-

Phosphino anion

¹A₁

C_2v

203

PH₂⁺

Phosphino cation

¹A₁

C_2v

204

AsH₂

Arsenic dihydride

²A₁

C_2v

205

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

206

ND₃

Ammonia-d3

¹A₁

C_3v

207

NH₃

Ammonia

¹A₁

C_3v

208

NH₃^-

Ammonia anion

²A₁

C_3v

209

NH₃⁺

ammonia cation

²A₂^"

D_3h

210

PH₃

Phosphine

¹A₁

C_3v

211

PH₃⁺

Phosphine cation

²A₁

C_3v

212

AsH₃

Arsine

¹A₁

C_3v

213

AsH₃⁺

Arsine cation

²A₁

C_3v

214

SbH₃

Stibine

215

AsH₄⁺

Arsonium

216

NH₄

Ammonium radical

217

NH₄⁺

ammonium cation

¹A₁

T_d

218

PH₄

Phosphoranyl radical

219

PH₄⁺

phosphonium cation

220

Oxygen atom

³S

K_h

221

O^-

Oxygen atom anion

²P

K_h

222

O⁺

Oxygen atom cation

⁴S

K_h

223

Sulfur atom

³P

K_h

224

Sulfur atom

225

S^-

Sulfur atom anion

²P

K_h

226

S⁺

Sulfur atom cation

⁴S

K_h

227

Selenium atom

³P

K_h

228

Se^-

Selenium atom anion

²P

K_h

229

Se⁺

Selenium atom cation

⁴S

K_h

230

Tellurium atom

231

Te⁺

Tellurium atom cation

232

Hydroxyl-d

²Π

C_∞v

233

Hydroxyl radical

²Π

C_∞v

234

OH^-

hydroxide anion

¹Σ

C_∞v

235

OH⁺

hydoxyl cation

³Σ

C_∞v

236

OH⁺

hydoxyl cation

¹Σ

C_∞v

237

Mercapto-d

²Π

C_∞v

238

Mercapto radical

²Π

C_∞v

239

HS^-

mercapto anion

¹Σ

C_∞v

240

HS⁺

sulfur monohydride cation

³Σ

C_∞v

241

CrH

Chromium hydride

⁶Σ

C_∞v

242

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

243

HSe

Selenium monohydride

²Π

C_∞v

244

HSe^-

selenium monohydride anion

¹Σ

C_∞v

245

HSe⁺

selenium monohydride cation

³Σ

C_∞v

246

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

247

TeH

Telluryl radical

248

D₂O

Deuterium oxide

¹A₁

C_2v

249

H₂O

Water

¹A₁

C_2v

250

H₂O^-

water anion

²A₁

C_2v

251

H₂O^-

water anion

²A^'

C_s

252

H₂O⁺

water cation

²B₁

C_2v

253

HDO

Water-d1

¹A₁

C_2v

254

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

255

H₂S

Hydrogen sulfide

¹A₁

C_2v

256

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

257

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

258

H₂Se

Hydrogen selenide

¹A₁

C_2v

259

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

260

H₂Te

Hydrogen Telluride

261

H₃O⁺

hydronium cation

¹A₁

C_3v

262

H₃S⁺

Sulfonium cation

¹A₁

C_3v

263

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

264

Fluorine atom

²P

K_h

265

F^-

Fluorine atom anion

¹S

K_h

266

F⁺

Fluorine atom cation

³S

K_h

267

F⁺

Fluorine atom cation

¹D

K_h

268

Chlorine atom

²P

K_h

269

Cl^-

Chlorine atom anion

¹S

K_h

270

Cl⁺

Chlorine atom cation

³P

K_h

271

Cl⁺

Chlorine atom cation

¹D

K_h

272

Bromine atom

²P

K_h

273

Br^-

Bromine atom anion

¹S

K_h

274

Br⁺

Bromine atom cation

³P

K_h

275

Iodine atom

²P

K_h

276

I^-

Iodine atom anion

¹S

K_h

277

I⁺

Iodine atom cation

³P

K_h

278

Hydrofluoric acid-d

¹Σ

C_∞v

279

Hydrogen fluoride

¹Σ

C_∞v

280

HF^-

hydrogen fluoride anion

²Σ

C_∞v

281

HF⁺

hydrogen fluoride cation

²Π

C_∞v

282

DCl

Hydrochloric acid-d

¹Σ

C_∞v

283

HCl

Hydrogen chloride

¹Σ

C_∞v

284

HCl^-

hydrogen chloride anion

²Σ

C_∞v

285

HCl⁺

hydrogen chloride cation

²Π

C_∞v

286

HBr

hydrogen bromide

¹Σ

C_∞v

287

HBr^-

hydrogen bromide anion

²Σ

C_∞v

288

HBr⁺

hydrogen bromide cation

²Π

C_∞v

289

Hydrogen iodide

¹Σ

C_∞v

290

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

291

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

292

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

293

Neon atom

¹S

K_h

294

Neon atom

295

Ne^-

Neon atom anion

²S

K_h

296

Ne⁺

Neon atom cation

²P

K_h

297

Argon atom

¹S

K_h

298

Ar^-

Argon atom anion

²S

K_h

299

Ar⁺

Argon atom cation

²P

K_h

300

Krypton atom

¹S

K_h

301

Kr⁺

Krypton cation

²P

K_h

302

Xenon atom

¹S

K_h

303

HeLi⁺

Helium Lithium cation

304

NeH

neon hydrogen

²Σ

C_∞v

305

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

306

ArH⁺

Argon hydride cation

¹Σ

C_∞v

307

KrH⁺

Protonated Krypton

¹Σ

C_∞v

308

XeH⁺

Xenon, protonated

¹Σ

C_∞v

309

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

310

Li₂

Lithium diatomic

¹Σ_g

D_∞v

311

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

312

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

313

NaLi

lithium sodium

¹Σ

C_∞v

314

NaLi^-

lithium sodium anion

²Σ

C_∞v

315

NaLi⁺

lithium sodium cation

²Σ

C_∞v

316

LiK

Lithium Potassium

¹Σ

C_∞v

317

Na₂

Sodium diatomic

¹Σ_g

D_∞h

318

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

319

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

320

NaK

Sodium Potassium

¹Σ

C_∞v

321

NaK⁺

Sodium Potassium diatomic cation

322

K₂

Potassium diatomic

¹Σ_g

D_∞h

323

LiBe

Lithium Beryllium

²Σ

C_∞v

324

LiMg

Lithium magnesium

²Σ

C_∞v

325

NaBe

Sodium Beryllium

²Σ

C_∞v

326

NaMg

Sodium Magnesium

²Σ

C_∞v

327

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

328

Be₂

Beryllium diatomic

³Π_g

D_∞h

329

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

330

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

331

BeMg

Beryllium Magnesium

¹Σ

C_∞v

332

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

333

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

334

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

335

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

336

LiB

Lithium boride

³Π

C_∞v

337

LiAl

Lithium Aluminum

338

NaAl

Sodium aluminum

¹Σ

C_∞v

339

BeB

Beryllium monoboride

²Π

C_∞v

340

B₂

Boron diatomic

³Σ_g

D_∞h

341

B₂

Boron diatomic

¹Σ_g

D_∞h

342

B₂

Boron diatomic

⁵Σ_u

D_∞h

343

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

344

B₂⁺

Boron diatomic cation

²Π

D_∞h

345

BAl

Boron Aluminum

³Σ

C_∞v

346

Al₂

Aluminum diatomic

³Σ_g

D_∞h

347

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

348

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

349

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

350

BGa

Boron Gallium

³Σ

C_∞v

351

AlGa

Aluminum Gallium

³Σ

C_∞v

352

AlGa

Aluminum Gallium

¹Σ

C_∞v

353

Ga₂

Gallium diatomic

³P_iu

354

HBBH

Diborane(2)

³Σ_G

D_∞h

355

LiBH₄

Lithium borohydride

¹A₁

C_3v

356

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

357

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

358

B₂H₆

Diborane

¹A_g

D_2h

359

B₂H₆⁺

Diborane cation

360

Al₂H₆

dialane

¹A_G

D_2h

361

Ga₂H₆

digallane

¹A_G

D_2h

362

LiC

Lithium Carbide

⁴Σ

C_∞v

363

BeC

Beryllium Carbide

³Σ^-

C_∞v

364

BeC

Beryllium Carbide

365

CaC

Calcium monocarbide

366

boron monocarbide

⁴Σ^-

C_∞v

367

boron monocarbide

²Π

C_∞v

368

BC^-

boron monocarbide anion

³Π_u

C_∞v

369

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

370

BC⁺

boron monocarbide cation

³Σ

C_∞v

371

BC⁺

boron monocarbide cation

¹Σ

C_∞v

372

AlC

Aluminum carbide

⁴Σ

C_∞v

373

BSi

Boron silicide

⁴Σ

C_∞v

374

BSi

Boron silicide

²Σ

C_∞v

375

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

376

C₂

Carbon diatomic

³Π_u

D_∞h

377

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

378

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

379

C₂⁺

carbon diatomic cation

²Π

D_∞h

380

SiC

silicon monocarbide

³Σ

C_∞v

381

SiC

silicon monocarbide

¹Σ

C_∞v

382

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

383

SiC⁺

silicon monocarbide cation

²Π

C_∞v

384

Si₂

Silicon diatomic

³Σ_g

D_∞h

385

Si₂

Silicon diatomic

¹Σ_g

D_∞h

386

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

387

Si₂⁺

silcon diatomic cation

²Π

D_∞h

388

GeC

Germanium monocarbide

¹Σ

C_∞v

389

GeC

Germanium monocarbide

390

SiGe

Silicon Germanium

391

Ge₂

Germanium diatomic

³Σ_g

D_∞h

392

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

393

C₂H

Ethynyl radical

²Σ

C_∞v

394

C₂H^-

Ethynyl anion

¹Σ

C_∞v

395

C₂H⁺

Ethynyl cation

³Π

C_∞v

396

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

397

ZnCH₂

Zinc methylene

³B₁

C_2v

398

ZnCH₂

Zinc methylene

¹A₁

C_2v

399

ZnCH₂

Zinc methylene

¹A^'

C_s

400

C₂H₂

Acetylene

¹Σ_g

D_∞h

401

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

402

C₂H₂⁺

acetylene cation

403

CCH₂

vinylidene

¹A₁

C_2v

404

CCH₂

vinylidene

³B₂

C_2v

405

H₂CC^-

vinylidene anion

406

HCCH^-

acetylene anion

407

HCCH^-

acetylene anion

408

Si₂H₂

disilyne

409

Si₂H₂

disilyne

410

Si₂H₂

disilyne

411

Si₂H₂

disilyne

412

CH₃Li

methyl lithium

¹A₁

C_3v

413

CuCH₃

monomethyl copper

¹A₁

C_3v

414

ZnCH₃

Zinc monomethyl

²A₁

C_3v

415

CH₂BH

methyleneborane

¹A₁

C_2v

416

C₂H₃

vinyl

²A^'

C_s

417

C₂H₃^-

vinyl anion

¹A^'

C_s

418

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

419

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

420

C₂H₄

Ethylene

¹A_g

D_2h

421

C₂H₄^-

Ethylene anion

²B_2g

D_2h

422

C₂H₄^-

Ethylene anion

²A_g

C_2h

423

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

424

C₂H₄⁺

Ethylene cation

²B₃

D₂

425

CH₃CH

methylmethylene

³A^"

C_s

426

CH₂SiH₂

silaethylene

¹A₁

C_2v

427

Si₂H₄

Disilene

428

Si₂H₄

Disilene

429

Si₂H₄

Disilene

430

CH₃BH₂

methylborane

¹A^'

C_s

431

C₂H₅

Ethyl radical

²A^'

C_s

432

C₂H₅^-

Ethyl anion

¹A^'

C_s

433

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

434

C₂H₆

Ethane

¹A_1g

D_3d

435

C₂H₆

Ethane

¹A₁^'

D_3h

436

C₂H₆⁺

ethane cation

²B_g

C_2h

437

C₂H₆⁺

ethane cation

²A_g

C_i

438

CH₃SiH₃

methyl silane

¹A₁

C₃

439

Si₂H₆

disilane

¹E_u

D_3d

440

GeH₃CH₃

methyl germane

¹A₁

C_3v

441

C₂H₇⁺

Ethane, protonated

¹A

C₂

442

C₂H₇⁺

Ethane, protonated

¹A_1g

D_3d

443

LiN

Lithium Nitride

³Σ

C_∞v

444

LiN

Lithium Nitride

¹Σ

C_∞v

445

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

446

LiP

Lithium monophosphide

447

LiP

Lithium monophosphide

448

BeN

Beryllium mononitride

⁴Σ

C_∞v

449

BeN

Beryllium mononitride

²Π

C_∞v

450

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

451

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

452

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

453

MgN

Magnesium Nitride

454

MgN

Magnesium Nitride

455

BN^-

boron nitride anion

²Σ

C_∞v

456

AlN^-

aluminum mononitride anion

²Σ

C_∞v

457

AlN⁺

aluminum mononitride cation

²Π

C_∞v

458

Boron monophosphide

³Π

C_∞v

459

Boron monophosphide

¹Σ

C_∞v

460

AlP

Aluminum monophosphide

³Σ

C_∞v

461

AlP

Aluminum monophosphide

³Π

C_∞v

462

AlP

Aluminum monophosphide

¹Σ

C_∞v

463

GaN

Gallium mononitride

³Π

C_∞v

464

GaN

Gallium mononitride

¹Σ

C_∞v

465

GaP

Gallium monophosphide

³Σ

C_∞v

466

GaP

Gallium monophosphide

¹Σ

C_∞v

467

GaAs

Gallium arsenide

³Π

468

GaAs

Gallium arsenide

¹Σ

469

boron nitride

³Π

C_∞v

470

boron nitride

¹Σ

C_∞v

471

BN⁺

boron nitride cation

²Π

C_∞v

472

AlN

Aluminum nitride

³Π_i

C_∞v

473

AlN

Aluminum nitride

¹Σ

C_∞v

474

Cyano radical

²Σ

C_∞v

475

CN^-

cyanide anion

¹Σ

C_∞v

476

CN⁺

Cyano cation

¹Σ

C_∞v

477

Carbon monophosphide

²Σ

C_∞v

478

CP^-

carbon monophosphide anion

¹Σ

C_∞v

479

CP⁺

carbon monophosphide cation

³Σ

C_∞v

480

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

481

SiN

Silicon nitride

²Σ

C_∞v

482

SiN^-

silicon mononitride anion

¹Σ

C_∞v

483

SiN⁺

silicon mononitride cation

³Π

C_∞v

484

SiP

Silicon monophosphide

²Π

C_∞v

485

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

486

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

487

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

488

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

489

N₂

Nitrogen diatomic

490

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

491

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

492

Phosphorus mononitride

¹Σ

C_∞v

493

PN^-

phosphorus nitride anion

²Π

C_∞v

494

PN⁺

phosphorus nitride cation

²Π

C_∞v

495

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

496

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

497

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

498

AsN

Arsenic mononitride

¹Σ

C_∞v

499

AsP

Arsenic monophosphide

¹Σ

C_∞v

500

As₂

Arsenic diatomic

¹Σ_g

D_∞h

501

HNB

hydrogen nitrogen boron

²Σ

C_∞v

502

HNC

hydrogen isocyanide

¹Σ

C_∞v

503

HCN

Hydrogen cyanide

¹Σ

C_∞v

504

HCN^-

Hydrogen cyanide anion

²A^'

C_s

505

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

506

HNC⁺

hydrogen isocyanide cation

507

HCP

Phosphaethyne

¹Σ

C_∞v

508

HCP⁺

Phosphaethyne cation

509

NNH

Dinitrogen monohydride

²A^'

C_s

510

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

511

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

512

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

513

LiNH₂

lithium amide

514

HBNH

Boranimine

¹Σ

C_∞v

515

CNH₂

Aminomethylidyne radical

²B₂

C_2v

516

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

517

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

518

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

519

HCNH

methyleneazane

²A^'

CS cis

520

HCNH

methyleneazane

²A^'

CS trans

521

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

522

H₂NN

Isodiazene

523

N₂H₂

(E)-diazene

¹A_g

C_2h

524

N₂H₂

(Z)-Diazene

¹A₁

C_2v

525

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

526

CH₂NH

Methanimine

¹A^'

C_s

527

CH₂NH⁺

Methanimine cation

528

CHNH₂

aminomethylene

529

CHNH₂⁺

Aminocarbene cation

530

CH₂PH

Phosphaethene

¹A^'

C_s

531

BH₂NH₂

Boranamine

532

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

533

N₂H₄

Hydrazine

¹A

C₂

534

N₂H₄⁺

hydrazine cation

²A_G

C_2h

535

P₂H₄

Diphosphine

¹A

C₂

536

CH₃NH₂

methyl amine

¹A^'

C_s

537

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

538

CH₃PH₂

Methyl phosphine

¹A^'

C_s

539

SiH₃NH₂

Silane, amino

540

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

541

BH₃PH₃

borane phosphine

542

BH₃NH₃

borane ammonia

¹A₁

C_3v

543

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

544

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

545

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

546

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

547

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

548

N₂H₇⁺

ammonia ammonium dimer

549

LiO

lithium oxide

²Σ

C_∞v

550

LiO^-

lithium oxide anion

³Σ

C_∞v

551

LiO⁺

lithium oxide cation

³Σ

C_∞v

552

LiO⁺

lithium oxide cation

¹Σ

C_∞v

553

LiS

Lithium monosulfide

²Π

C_∞v

554

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

555

NaO

sodium monoxide

²Σ

C_∞v

556

NaO⁺

sodium oxide cation

³Σ

C_∞v

557

Potassium monoxide

²Σ

C_∞v

558

KO⁺

Potassium monoxide cation

³Σ

C_∞v

559

NaS

Sodium sulfide

²Π

C_∞v

560

LiSe

Lithium monoselenide

561

BeO

beryllium oxide

¹Σ

C_∞v

562

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

563

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

564

BeS

beryllium sulfide

¹Σ

C_∞v

565

MgO

magnesium oxide

¹Σ⁺

C_∞v

566

MgO^-

magnesium oxide anion

²Σ

C_∞v

567

MgO⁺

magnesium oxide cation

²Π

C_∞v

568

CaO

Calcium monoxide

¹Σ

C_∞v

569

MgS

magnesium sulfide

¹Σ

C_∞v

570

MgS^-

magnesium sulfide anion

²Σ

C_∞v

571

MgS⁺

magnesium sulfide cation

²Π

C_∞v

572

CaS

Calcium sulfide

¹Σ

C_∞v

573

ZnO

zinc monoxide

¹Σ

C_∞v

574

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

575

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

576

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

577

boron monoxide

²Σ

C_∞v

578

BO^-

boron monoxide anion

¹Σ

C_∞v

579

AlO

Aluminum monoxide

²Σ

C_∞v

580

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

581

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

582

boron sulfide

²Σ

C_∞v

583

BS^-

boron monosulfide anion

¹Σ

C_∞v

584

BS⁺

boron monosulfide cation

¹Σ

C_∞v

585

AlS

Aluminum sulfide

²Σ

C_∞v

586

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

587

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

588

ScO

Scandium monoxide

²Σ

C_∞v

589

GaO

Gallium monoxide

²Σ

C_∞v

590

GaS

Gallium monosulfide

591

BO⁺

boron monoxide cation

¹Σ

C_∞v

592

Carbon monoxide

¹Σ

C_∞v

593

Carbon monoxide

³Π

C_∞v

594

CO^-

carbon monoxide anion

²Π

C_∞v

595

CO⁺

carbon monoxide cation

²Σ

C_∞v

596

carbon monosulfide

¹Σ

C_∞v

597

CS^-

carbon monosulfide anion

²Π

C_∞v

598

CS⁺

carbon monosulfide cation

²Σ

C_∞v

599

SiO

Silicon monoxide

¹Σ

C_∞v

600

SiO^-

silicon monoxide anion

²Π

C_∞v

601

SiO⁺

silicon monoxide cation

²Σ

C_∞v

602

SiS

silicon monosulfide

¹Σ

C_∞v

603

SiS^-

silicon monosulfide anion

²Π

C_∞v

604

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

605

TiO

Titanium monoxide

³Δ

C_∞v

606

CSe

Carbon monoselenide

¹Σ

C_∞v

607

CSe^-

Carbon monoselenide anion

²Π

C_∞v

608

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

609

GeO

Germanium monoxide

¹Σ

C_∞v

610

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

611

GeS

Germanium monosulfide

¹Σ

C_∞v

612

SiSe

Silicon Monoselenide

613

SiSe⁺

Silicon Monoselenide cation

614

GeSe

Germanium monoselenide

615

Nitric oxide

²Π

C_∞v

616

NO^-

nitric oxide anion

³Σ

C_∞v

617

NO^-

nitric oxide anion

¹Δ

C_∞v

618

NO⁺

nitric oxide cation

¹Σ

C_∞v

619

Mononitrogen monosulfide

²Π

C_∞v

620

NS^-

nitrogen sulfide anion

³Σ

C_∞v

621

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

622

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

623

Phosphorus monoxide

²Π

C_∞v

624

PO^-

phosphorus monoxide anion

³Σ

C_∞v

625

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

626

phosphorus sulfide

²Σ

C_∞v

627

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

628

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

629

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

630

Vanadium monoxide

⁴Σ^-

631

AsO

Arsenic monoxide

²Π

C_∞v

632

NSe

Nitrogen monoselenide

²Π

C_∞v

633

AsS

Arsenic monosulfide

²Π

C_∞v

634

PSe

Phosphorus monoselenide

²Π

C_∞v

635

AsSe

Arsenic monoselenide

²Π

C_∞v

636

O₂

Oxygen diatomic

³Σ_g

D_∞h

637

O₂

Oxygen diatomic

¹Δ_g

D_∞h

638

O₂^-

oxygen diatomic anion

²Π

D_∞h

639

O₂^--

dioxygen dianion

640

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

641

Sulfur monoxide

³Σ

C_∞v

642

Sulfur monoxide

¹Σ

C_∞v

643

SO^-

sulfur monoxide anion

²Π

C_∞v

644

SO⁺

sulfur monoxide cation

²Π

C_∞v

645

S₂

Sulfur diatomic

³Σ_g

D_∞h

646

S₂

Sulfur diatomic

¹Σ

D_∞h

647

S₂^-

sulfur diatomic anion

²Π

D_∞h

648

S₂⁺

sulfur diatomic cation

²Π

D_∞h

649

SeO

Selenium monoxide

³Σ

C_∞v

650

SeO

Selenium monoxide

¹?

C_∞v

651

SeO^-

selenium monoxide anion

²Π

C_∞v

652

SeO⁺

selenium monoxide cation

²Π

C_∞v

653

SeS

Selenium monosulfide

³Σ

C_∞v

654

SeS^-

selenium monosulfide anion

²Π

C_∞v

655

SeS⁺

selenium monosulfide cation

²Π

C_∞v

656

TeO

Tellurium monoxide

657

Se₂

Selenium diatomic

³Σ_g

D_∞h

658

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

659

Se₂^-

selenium diatomic anion

²Π

D_∞h

660

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

661

Te₂

Tellurium diatomic

662

LiOH

lithium hydroxide

¹Σ

C_∞v

663

NaOH

sodium hydroxide

¹Σ

C_∞v

664

KOH

Potassium hydroxide

¹Σ

C_∞v

665

BeOH

beryllium monohydroxide

²A^'

C_s

666

BeOH

beryllium monohydroxide

²Σ

C_∞v

667

MgOH

magnesium hydroxide

²A^'

C_s

668

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

669

HBO

Boron hydride oxide

¹Σ

C_∞v

670

HBS

hydrogen boron sulfide

¹Σ

C_∞v

671

COH

Hydroxymethylidyne

672

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

673

HCO

Formyl radical

²A^'

C_s

674

HCO^-

formyl anion

¹A^'

C_s

675

HCO⁺

Formyl cation

¹Σ

C_∞v

676

HCS

Thioformyl radical

²A^'

C_s

677

HCS^-

Thioformyl anion

¹A^'

C_s

678

HCS⁺

Thioformyl cation

¹Σ

C_∞v

679

HNO

Nitrosyl hydride

¹A^'

C_s

680

HNO^-

Nitrosyl hydride anion

²A^"

C_s

681

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

682

NOH

Hydroxyimidogen

³A^"

C_s

683

NOH⁺

O-protonated nitric oxide

²A^'

C_s

684

HNS

Sulfur imide

¹A^'

C_s

685

HNS^-

Sulfur imide anion

²A

C_s

686

HO₂

Hydroperoxy radical

²A^"

C_s

687

HO₂^-

Hydroperoxy anion

¹A^'

C_s

688

HO₂⁺

Hydroperoxy cation

³A^"

C_s

689

HSO⁺

Sulfur Monoxide, S-protonated

690

SOH

Sulfur Hydroxide

691

SOH⁺

Sulfur Monoxide, protonated

692

HS₂

Thiosulfeno radical

²A^"

C_s

693

H₂CO

Formaldehyde

¹A₁

C_2v

694

H₂CO^-

formaldehyde anion

²A^'

C_s

695

H₂CO^-

formaldehyde anion

696

H₂CO⁺

formaldehyde cation

²B₂

C_2v

697

HOCH

hydroxycarbene

¹A^'

CS trans

698

HOCH

hydroxycarbene

¹A^'

CS cis

699

H₂CS

Thioformaldehyde

¹A₁

C_2v

700

H₂CS^-

thioformaldehyde anion

701

H₂CS^-

thioformaldehyde anion

702

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

703

H₂CSe

Selenoformaldehyde

704

H₂NO

nitroxide

²B₁

C_2v

705

H₂NO

nitroxide

²A^'

C_s

706

H₂O₂

Hydrogen peroxide

¹A

C₂

707

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

708

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

709

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

710

H₂OO

water oxide

711

HOSH

hydrogen thioperoxide

712

H₂S₂

Disulfane

¹A

C₂

713

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

714

H₂Se₂

hydrogen diselenide

715

CH₂OH

Hydroxymethyl radical

²A

C₁

716

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

717

CH₃O

Methoxy radical

²A^'

C₁

718

CH₃O^-

methoxy anion

¹A₁

C_3v

719

CH₃O⁺

Methoxy cation

³A₁

C_3v

720

CH₃S

thiomethoxy

²A^'

C_3v

721

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

722

NH₂OH

hydroxylamine

¹A^'

C_s

723

NH₂OH⁺

Hydroxylamine cation

724

NH₃O

Ammonia Oxide

¹A₁

C_3v

725

H₂POH

Phosphinous acid

¹A₁^'

CS trans

726

H₂POH

Phosphinous acid

¹A₁^'

CS cis

727

H₃PO

Phosphine oxide

¹A₁

C_3v

728

NH₂SH

Thiohydroxylamine

729

NH₂SH

Thiohydroxylamine

730

NH₃S

sulfidoazane

731

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

732

CH₃OH

Methyl alcohol

¹A^'

C_s

733

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

734

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

735

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

736

CH₃OH⁺

Methyl alcohol cation

²A

C₁

737

CH₃SH

Methanethiol

¹A^'

C_s

738

CH₃SH⁺

Methanethiol cation

²A^"

C_s

739

SiH₃OH

silanol

740

CH₃SeH

Methane selenol

¹A^'

C_s

741

NH₂OH₂⁺

protonated hydroxylamine

742

NH₃OH⁺

N-protonated hydroxylamine

743

H₂OH₂O

water dimer

¹A^'

C_s

744

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

745

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

746

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

747

LiF

lithium fluoride

¹Σ

C_∞v

748

LiCl

lithium chloride

¹Σ

C_∞v

749

LiCl^-

lithium chloride anion

²Σ

C_∞v

750

LiCl⁺

lithium chloride cation

²Π

C_∞v

751

NaF

sodium fluoride

¹Σ

C_∞v

752

NaF^-

sodium fluoride anion

²Σ

C_∞v

753

NaF⁺

sodium fluoride cation

²Σ

C_∞v

754

Potassium Fluoride

¹Σ

C_∞v

755

NaCl

Sodium Chloride

¹Σ

C_∞v

756

NaCl^-

sodium chloride anion

²Σ

C_∞v

757

NaCl⁺

sodium chloride cation

²Π

C_∞v

758

KCl

Potassium Chloride

¹Σ

C_∞v

759

CuF

Copper monofluoride

¹Σ

C_∞v

760

LiBr

Lithium Bromide

¹Σ

C_∞v

761

LiBr^-

lithium bromide anion

²Σ

C_∞v

762

LiBr⁺

lithium bromide cation

²Π

C_∞v

763

CuCl

Copper monochloride

¹Σ

C_∞v

764

NaBr

Sodium Bromide

¹Σ

C_∞v

765

NaBr^-

sodium bromide anion

²Σ

C_∞v

766

NaBr⁺

sodium bromide cation

²Π

C_∞v

767

KBr

Potassium Bromide

¹Σ

C_∞v

768

LiI

Lithium Iodide

769

NaI

Sodium Iodide

770

LiF^-

lithium fluoride anion

²Σ

C_∞v

771

LiF⁺

lithium fluoride cation

²Π

C_∞v

772

BeF

Beryllium monofluoride

²Σ

C_∞v

773

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

774

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

775

BeCl

beryllium monochloride

²Σ

C_∞v

776

MgF

Magnesium monofluoride

²Σ

C_∞v

777

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

778

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

779

CaF

Calcium monofluoride

²Σ

C_∞v

780

MgCl

magnesium monochloride

²Σ

C_∞v

781

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

782

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

783

CaCl

calcium monochloride

²Σ

C_∞v

784

TiCl

Titanium Monochloride

⁴Σ

C_∞v

785

ZnF

Zinc monofluoride

²Σ

C_∞v

786

ZnCl

Zinc monochloride

²Σ

C_∞v

787

CaBr

Calcium monobromide

788

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

789

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

790

Boron monofluoride

¹Σ

C_∞v

791

BF^-

Boron monofluoride anion

²Π

C_∞v

792

BF⁺

Boron monofluoride cation

²Σ

C_∞v

793

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

794

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

795

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

796

BCl

boron monochloride

¹Σ

C_∞v

797

BCl^-

boron monochloride anion

²Π

C_∞v

798

BCl⁺

boron monochloride cation

²Σ

C_∞v

799

AlCl

Aluminum monochloride

¹Σ

C_∞v

800

AlCl^-

aluminum monochloride anion

²Π

C_∞v

801

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

802

ScF

Scandium monofluoride

¹Σ

C_∞v

803

BBr

Boron monobromide

¹Σ

C_∞v

804

GaF

Gallium monofluoride

¹Σ

C_∞v

805

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

806

AlBr

Aluminum monobromide

807

GaCl

Gallium monochloride

¹Σ_G

C_∞v

808

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

809

AlI

Aluminum monoiodide

810

GaBr

Gallium monobromide

811

Fluoromethylidyne

²Π

C_∞v

812

CF^-

carbon monofluoride anion

³Σ

C_∞v

813

CF^-

carbon monofluoride anion

¹Σ

C_∞v

814

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

815

CCl

carbon monochloride

²Π

C_∞v

816

CCl^-

carbon monochloride anion

³Σ

C_∞v

817

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

818

SiF

silicon monofluoride

²Π

C_∞v

819

SiF^-

silicon monofluoride anion

³Σ

C_∞v

820

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

821

SiCl

Clorosilylidyne

²Π

C_∞v

822

SiCl^-

silicon monochloride anion

³Σ

C_∞v

823

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

824

CBr

Carbon monobromide

²Π

C_∞v

825

GeF

Germanium monofluoride

²Π

C_∞v

826

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

827

GeCl

Germanium monochloride

²Π

C_∞v

828

GeCl⁺

Germanium monochloride cation

829

SiBr

Silicon monobromide

²Π

C_∞v

830

SiBr⁺

Silicon monobromide cation

831

nitrogen fluoride

³Σ

C_∞v

832

nitrogen fluoride

¹Σ

C_∞v

833

NF^-

nitrogen monofluorine anion

²Π

C_∞v

834

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

835

NCl

nitrogen monochloride

³Σ

C_∞v

836

NCl

nitrogen monochloride

¹Σ

C_∞v

837

NCl^-

nitrogen monochloride anion

²Π

C_∞v

838

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

839

phosphorus monofluoride

³Σ

C_∞v

840

phosphorus monofluoride

¹Δ

C_∞v

841

PF^-

phosphorus monofluoride anion

²Π

C_∞v

842

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

843

PCl

phosphorus chloride

³Σ

C_∞v

844

PCl

phosphorus chloride

¹Σ

C_∞v

845

PCl^-

phosphorus monochloride anion

²Π

C_∞v

846

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

847

AsF

Arsenic monofluoride

³Σ

C_∞v

848

AsF

Arsenic monofluoride

¹Δ

C_∞v

849

NBr

nitrogen monobromide

³Σ^-

C_∞v

850

AsCl

Arsenic monochloride

³Σ

C_∞v

851

PBr

Phosphorus monobromide

852

Oxygen monofluoride

²Π

C_∞v

853

FO^-

flourine oxide anion

¹Σ

C_∞v

854

FO⁺

fluorine monoxide cation

³Σ

C_∞v

855

ClO

Monochlorine monoxide

²Π

C_∞v

856

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

857

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

858

Monosulfur monofluoride

²Π

C_∞v

859

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

860

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

861

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

862

SCl

sulfur monochloride

²Π

C_∞v

863

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

864

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

865

BrO

Bromine monoxide

²Π

C_∞v

866

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

867

BrO⁺

Bromine monoxide cation

868

SeF

Selenium monofluoride

²Π

C_∞v

869

SBr

Sulfur monobromide radical

870

SBr⁺

Sulfur monobromide cation

871

SeCl

Selenium monochloride

²Π

C_∞v

872

Iodine monoxide

873

SeBr

Selenium monobromide

874

BrCl

Bromine monochloride

¹Σ

C_∞v

875

F₂

Fluorine diatomic

¹Σ_g

D_∞h

876

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

877

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

878

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

879

ClF^-

clorine monofluoride anion

²Σ

C_∞v

880

ClF⁺

clorine monofluoride cation

²Π

C_∞v

881

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

882

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

883

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

884

BrF

Bromine monofluoride

¹Σ

C_∞v

885

BrF^-

bromine fluoride anion

²Σ

C_∞v

886

BrF⁺

bromine fluoride cation

²Π

C_∞v

887

BrCl^-

bromine chloride anion

²Σ

C_∞v

888

BrCl⁺

bromine chloride cation

²Π

C_∞v

889

Iodine monofluoride

¹Σ

C_∞v

890

Br₂

Bromine diatomic

¹Σ_g

D_∞h

891

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

892

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

893

ICl

Iodine monochloride

¹Σ

C_∞v

894

IBr

Iodine monobromide

¹Σ

C_∞v

895

I₂

Iodine diatomic

¹Σ_g

D_∞h

896

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

897

HCF

Fluoromethylene

¹A^'

C_s

898

HCF

Fluoromethylene

³A^"

C_s

899

HCCl

Chloromethylene

¹A^'

C_s

900

HCCl

Chloromethylene

³A^"

C_s

901

HSiF

fluorosilylene

902

HSiCl

Chlorosilylene

903

HSiBr

monobromosilylene

904

CHBr

bromomethylene

¹A^'

C_s

905

CHBr

bromomethylene

³A^"

C_s

906

HOF

Hypofluorous acid

¹A^'

C_s

907

DOCl

Hypochlorous acid-d

¹A^'

C_s

908

HOCl

hypochlorous acid

¹A^'

C_s

909

HOCl⁺

hypochlorous acid cation

910

HOBr

Hypobromous acid

¹A^'

C_s

911

HOBr⁺

Hypobromous acid cation

²A^"

C_s

912

HOI

Hypoiodous acid

913

F₂H⁺

Fluorine, protonated

¹A^'

C_s

914

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

915

ClFH⁺

Chlorine fluoride, F-protonated

916

FClH⁺

Chlorine fluoride, Cl-protonated

917

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

918

CH₂Br

bromomethyl radical

²A^'

C_s

919

CH₂Br

bromomethyl radical

920

CH₂F

fluoromethyl radical

²A

C_s

921

CH₂F⁺

fluoromethyl cation

922

CH₂Cl⁺

chloromethyl cation

923

CH₂Cl

chloromethyl radical

²A^'

C_s

924

CH₂Cl

chloromethyl radical

²B₁

C_2v

925

NH₂F

monofluoroamine

¹A^'

C_s

926

NH₂Cl

chloramine

¹A^'

C_s

927

CH₃F⁺

methyl fluoride cation

928

CD₃F

methylfluoride-d3

¹A₁

C_3v

929

CH₃F

Methyl fluoride

¹A₁

C_3v

930

CD₃Cl

methyl chloride d3

¹A₁

C_3v

931

CH₃Cl

Methyl chloride

¹A₁

C_3v

932

CH₃Cl⁺

Methyl chloride cation

933

SiH₃F

monofluorosilane

¹A₁

C_3v

934

SiH₃Cl

chlorosilane

¹A₁

C₁

935

CH₃Br

methyl bromide

¹A₁

C_3v

936

GeH₃F

monofluorogermane

937

GeH₃Cl

monochlorogermane

938

SiH₃Br

bromosilane

¹A₁

C_3v

939

CH₃I

methyl iodide

¹A₁

C_3v

940

SiH₃I

Silyl Iodide

941

NH₃Cl⁺

protonated monochloroammonia

942

CH₃ClH⁺

methyl chloride, protonated

943

NH₄Cl

Ammonium chloride

944

LiNe⁺

Lithium Neon cation

945

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

946

Ar₂

Argon diatomic

¹S_g

D_∞h

947

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

948

Li₃

Lithium trimer

²B₂

C_2v

949

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

950

C₃

carbon trimer

¹Σ_g

D_∞h

951

C₃

carbon trimer

¹A₁

C_2v

952

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

953

SiC₂

Silicon dicarbide

954

C₃H₃

cyclopropenyl radical

²A^'

C_s

955

C₃H₃

Propargyl radical

²B₁

C_s

956

C₃H₃^-

Propargyl anion

¹A^'

C_s

957

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

958

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

959

C₃H₄

cyclopropene

¹A₁

C_2v

960

CH₂CCH₂

allene

¹A₁

D_2d

961

CH₃CCH

propyne

¹A^'

C_3v

962

C₃H₅

Allyl radical

²A₂

C_2v

963

C₃H₅⁺

Allyl cation

¹A₁

C_2v

964

CH₃CHCH

1-propenyl radical

²A^'

C_s

965

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

966

Zn(CH₃)₂

dimethyl zinc

¹A_1G

D_3d

967

C₃H₆

Cyclopropane

¹A₁^'

D_3h

968

CH₂CHCH₃

Propene

¹A^'

C_s

969

C₃H₇

n-Propyl radical

²A^"

C₁

970

C₃H₇⁺

cyclopropane, protonated

971

CH₃CHCH₃

Isopropyl radical

²A

C₂

972

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

973

C₃H₈

Propane

¹A₁

C_2v

974

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

975

Si₃H₈

trisilane

976

LiCN

lithium cyanide

¹Σ

C*V LiCN

977

LiCN

lithium cyanide

¹A^'

C_s

978

LiCN

lithium cyanide

¹Σ

C*V LiNC

979

NaCN

Sodium Cyanide

¹Σ

C_∞v

980

NaCN

Sodium Cyanide

¹A

C_s

981

NaCN

Sodium Cyanide

¹Σ

C_∞v

982

KCN

Potassium cyanide

¹Σ

C_∞v

983

KCN

Potassium cyanide

¹Σ

C_∞v

984

KCN

Potassium cyanide

¹A^'

C_s

985

ZnCN

Zinc monocyanide

²Σ

C_∞v

986

ZnNC

Zinc isocyanide

²Σ

C_∞v

987

AlCN

Aluminum monocyanide

988

AlNC

Aluminum isocyanide

989

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

990

CNN

Diazocarbene

991

NCN

Cyanoimidogen

³Σ_g

D_∞h

992

NCN

Cyanoimidogen

¹Σ_g

D_∞h

993

N₃

azide radical

²Π_g

D_∞h

994

N₃^-

azide anion

¹Σ_G

D_∞h

995

N₃⁺

azide cation

³Σ_g

D_∞h

996

N₃⁺

azide cation

³Σ

C_∞v

997

HCCN

cyanomethylene

³A^"

C_s

998

HCCN

cyanomethylene

³Σ

C_∞v

999

HCCN

cyanomethylene

1000

HN₃

hydrogen azide

¹A^'

C_s

1001

HN₃⁺

Hydrazoic acid cation

1002

HNCNH

diiminomethane

¹A

C₂

1003

CH₂N₂

diazirine

¹A₁

C_2v

1004

CH₂NN

diazomethane

¹A₁

C_2v

1005

NH₂CN

cyanamide

¹A₁

C_2v

1006

HNNNH⁺

1,2-Triazadienium

1007

NH₂NN⁺

hydrazoic acid, protonated

1008

CH₃CN

Acetonitrile

¹A₁

C_3v

1009

CH₃CN^-

acetonitrile anion

²E

C_3v

1010

CH₃CN^-

acetonitrile anion

²A^'

C_s

1011

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

1012

CH₃NC

methyl isocyanide

¹A₁

C_3v

1013

CHNCH₂

2H-Azirine

1014

CHNHCH

1H-Azirine

1015

H₂CCNH

Ethenimine

1016

H₂CNCH

methyleneaminomethylene

1017

HCCNH₂

Ethynamine

1018

HCNCH₂⁺

2H-Azirine cation

1019

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

1020

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

1021

NH₂CNH⁺

cyanamide, cn protonated

1022

NH₃CN⁺

cyanamide, amine protonated

1023

CH₂CHNH

vinylazine

²A^"

CS cis

1024

CH₂CHNH

vinylazine

²A^"

CS trans

1025

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

1026

NHCHNH₂

aminomethanimine

¹A

C₁

1027

C₂H₅N

Aziridine

¹A^'

C₁

1028

CH₂CHNH₂

aminoethene

¹A

C₁

1029

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

1030

CH₃CHNH

ethanimine

¹A^'

CS NH up

1031

CH₃CHNH

ethanimine

¹A^'

CS NH down

1032

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

1033

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

1034

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

1035

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

1036

CH₃CH₂NH₂

Ethylamine

1037

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

1038

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

1039

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

1040

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

1041

Li₂O

dilithium oxide

¹Σ_g

D_∞h

1042

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

1043

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

1044

Li₂S

dilithium sulfide

¹A₁

C_2v

1045

Na₂O

disodium monoxide

¹Σ_g

Linear

1046

Na₂O

disodium monoxide

¹A₁

C_2v

1047

Na₂S

Sodium sulfide

1048

Na₂S

Sodium sulfide

1049

LiO₂

Lithium dioxide

1050

NaO₂

Sodium superoxide

1051

CCO

Dicarbon monoxide

³Σ

C_∞v

1052

CCO

Dicarbon monoxide

¹Π

C_∞v

1053

CNO^-

fulminate

¹Σ

C_∞v

1054

NCO

isocyanato radical

²Π

C_∞v

1055

NCO^-

cyanate

¹Σ

C_∞v

1056

SCN

thiocyanato radical

²Π

C_∞v

1057

SCN^-

thiocyanide anion

¹Σ

C_∞v

1058

BO₂

Boron dioxide

²A^'

D_∞h

1059

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1060

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1061

N₂O

Nitrous oxide

¹Σ

C_∞v

1062

N₂O^-

Nitrous oxide anion

²A^'

C_s

1063

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1064

NNS

Nitrogen sulfide

¹Σ

C_∞v

1065

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1066

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1067

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1068

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1069

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1070

OCS

Carbonyl sulfide

¹Σ

C_∞v

1071

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1072

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1073

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1074

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1075

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1076

TiO₂

Titanium dioxide

¹A₁

C_2v

1077

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1078

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1079

OCSe

Carbonyl selenide

¹Σ

C_∞v

1080

SCSe

Carbon sulfide selenide

1081

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1082

CSe₂

Carbon diselenide

¹A₁

D_∞h

1083

SCTe

Carbon sulfide Telluride

1084

NO₂

Nitrogen dioxide

²A₁

C_2v

1085

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1086

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1087

NSO

sulfinyl amidogen

1088

PO₂

Phosphorus dioxide

²A₁

C_2v

1089

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1090

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1091

SNO

Nitrogen oxide sulfide

1092

AsO₂

Aresenic dioxide

²A₁

C_2v

1093

O₃

Ozone

¹A₁

C_s

1094

O₃^-

Ozone anion

²B₁

C_2v

1095

SO₂

Sulfur dioxide

¹A₁

C_2v

1096

SO₂^-

Sulfur dioxide anion

²B₁

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

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1117

HCOO

formate neutral radical

²A^'

C_s

1118

HOCO

Hydrocarboxyl radical

¹A^'

cis

1119

HOCO

Hydrocarboxyl radical

¹A^'

trans

1120

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1121

HNO₂

Nitrous acid

¹A^'

C_s

1122

O₃H⁺

protonated ozone

¹A^'

C_s

1123

O₃H⁺

protonated ozone

1124

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1125

C₂H₂O

Oxirene

¹A₁

C_2v

1126

CH₂CO

Ketene

¹A₁

C_2v

1127

CH₂CO⁺

Ketene cation

²B₁

C_2v

1128

HCCOH

ethynol

¹A^'

C_s

1129

CH₂CS

Thioketene

1130

Be(OH)₂

Beryllium hydroxide

1131

Be(OH)₂

Beryllium hydroxide

1132

Be(OH)₂

Beryllium hydroxide

1133

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1134

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1135

NH₂NO

Nitrosamide

¹A

C₁

1136

CH₂O₂

Dioxirane

¹A₁

C_2v

1137

H₂COO

Dioxymethyl radical

²A^'

C_s

1138

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1139

HCOOH

Formic acid

¹A^'

C_s

1140

HCOOH

Formic acid

1141

H₂O₃

Hydrogen trioxide

¹A

C₂

1142

HSSSH

trisulfane

¹A

C₂

1143

HSSSH

trisulfane

¹A^'

C_s

1144

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1145

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1146

BH₃CO

Borane carbonyl

¹A₁

C_3v

1147

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1148

CH₂CHO

Vinyloxy radical

²A^"

C_s

1149

CH₂COH⁺

ketene, protonated

1150

CH₃CO

Acetyl radical

²A^'

C_s

1151

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1152

CH₂NOH

formaldoxime

¹A^'

C_s

1153

CH₃NO

nitrosomethane

¹A^'

C_s

1154

CHONH₂

formamide

¹A^'

Planar

1155

CHONH₂

formamide

¹A

Non-Planar

1156

CNOH₃

1,2-oxaziridine

¹A

C₁

1157

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1158

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1159

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1160

CHSNH₂

thioformamide

1161

NHCHSH

Methanimidothioic acid

1162

CH₂OOH

CH2OOH radical

²A

C₁

1163

CH₃OO

methylperoxy radical

²A^"

C_s

1164

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1165

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1166

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1167

C₂H₄O⁺

ethylene oxide cation

1168

CH₂CHOH

ethenol

¹A^'

C_s

1169

CH₃CHO

Acetaldehyde

¹A^'

C_s

1170

CH₃CHO⁺

acetaldehyde cation

1171

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1172

C₂H₄S

Thiirane

¹A₁

C_2v

1173

CH₂CHSH

Ethenethiol

1174

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1175

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1176

NH₂CHOH⁺

Formamide, O-protonated

1177

CH₂(OH)₂

methanediol

¹A

C₂

1178

CH₃OOH

Methyl peroxide

¹A

C₁

1179

CH₃SSH

Hydrogen methyl disulfide

1180

HSCH₂SH

Methanedithiol

1181

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1182

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1183

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1184

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1185

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1186

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1187

CH₃OCH₂

methoxymethyl radical

²A

C₁

1188

NH₂CH₂OH

aminomethanol

1189

CH₃CH₂OH

Ethanol

¹A^'

C_s

1190

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1191

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1192

CH₃CH₂SH

ethanethiol

¹A

C₁

1193

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1194

CH₃SCH₃⁺

dimethyl sulfide cation

1195

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1196

CuF₂

Copper difluoride

²Π_g

D_∞h

1197

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1198

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1199

FCN

Cyanogen fluoride

¹Σ

C_∞v

1200

ClCN

chlorocyanogen

¹Σ

C_∞v

1201

BrCN

Cyanogen bromide

¹Σ

C_∞v

1202

ICN

Cyanogen iodide

¹Σ

C_∞v

1203

FBO

Boron monofluoride monoxide

1204

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1205

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1206

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1207

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1208

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1209

BeBr₂

Beryllium bromide

1210

CaBr₂

Calcium dibromide

1211

FCO

Carbonyl fluoride

²A^'

C_s

1212

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1213

ClCO

carbonyl monochloride

²A^'

C_s

1214

BF₂

Boron difluoride radical

²A₁

C_2v

1215

FNO

Nitrosyl fluoride

¹A^'

C_s

1216

ClNO

Nitrosyl chloride

¹A^'

C_s

1217

FNS

Thionitrosyl fluoride

¹A^'

C_s

1218

FSN

Thiazyl fluoride

¹A^'

C_s

1219

OPCl

Phosphorus oxychloride

1220

BrNO

Nitrosyl bromide

¹A^'

C_s

1221

INO

Nitrosyl iodide

¹A^'

C_s

1222

CF₂

Difluoromethylene

¹A₁

D_∞h

1223

CF₂

Difluoromethylene

³B₁

C_2v

1224

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1225

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1226

CFCl

chlorofluoromethylene

¹A^'

C_s

1227

SiF₂

Silicon difluoride

¹A₁

C_2v

1228

SiF₂

Silicon difluoride

³B₁

C_2v

1229

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1230

CCl₂

dichloromethylene

¹A₁

C_2v

1231

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1232

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1233

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1234

GeF₂

Germanium difluoride

¹A₁

C_2v

1235

GeCl₂

Germanium dichloride

¹A₁

C_2v

1236

CBr₂

dibromomethylene

¹A₁

C_2v

1237

CBr₂

dibromomethylene

³B₁

C_2v

1238

FOO

Dioxygen monofluoride radical

²A^"

C_s

1239

FOO⁺

Fluorine dioxide cation

1240

ClOO

chloroperoxy radical

²A^"

C_s

1241

OClO

Chlorine dioxide

²B₁

D_∞h

1242

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1243

ClSO

Sulfur chloride oxide

²A^"

C_s

1244

ClS₂

Sulfur chloride

²A^"

C_s

1245

BrOO

Bromine dioxide

1246

OBrO

Bromine dioxide radical

²B₁

C_2v

1247

NF₂

Difluoroamino radical

²B₁

C_2v

1248

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1249

PF₂

Phosphorus difluoride

1250

PF₂⁺

Phosphorus difluoride cation

1251

FClO

chlorosyl fluoride

¹A^'

C_s

1252

F₂O

Difluorine monoxide

¹A₁

C_2v

1253

ClOF

Chlorine hypofluorite

¹A^'

C_s

1254

SF₂

sulfur difluoride

¹A₁

C_2v

1255

SF₂^-

sulfur difluoride anion

²A^'

C_s

1256

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1257

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1258

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1259

SCl₂

Sulfur dichloride

¹A₁

C_2v

1260

SeF₂

Selenium difluoride

1261

BrOCl

Bromine hypochlorite

¹A^'

C_s

1262

SeCl₂

Selenium Dichloride

1263

SBr₂

Sulfur dibromide

1264

SeBr₂

Selenium dibromide

1265

BrOBr

Bromine oxide

¹A₁

C_2v

1266

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1267

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1268

Br₃^-

tribromide anion

1269

I₃^-

triiodide

1270

SFCl

Sulfur chloride fluoride

1271

HCCF

Fluoroacetylene

¹Σ

C_∞v

1272

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1273

HCCCl

Chloroacetylene

¹Σ

C_∞v

1274

HCCBr

bromoacetylene

¹Σ

C_∞v

1275

HFCO

formyl fluoride

¹A^'

C_s

1276

HFCO⁺

formyl fluoride cation

²A^'

C_s

1277

COHCl

Formyl chloride

¹A^'

C_s

1278

COHBr

Formyl bromide

¹A^'

C_s

1279

BHF₂

Difluoroborane

¹A₁

C_2v

1280

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1281

CHCl₂

dichloromethyl radical

²B₁

C_2v

1282

CHCl₂

dichloromethyl radical

²A^'

C_s

1283

CHF₂

difluoromethyl radical

²A

C_s

1284

CHF₂⁺

difluoromethyl cation

1285

CHFCl

Chlorofluoromethyl radical

1286

CHFCl⁺

Chlorofluoromethyl cation

1287

CHCl₂⁺

dichloromethyl cation

1288

CHBr₂

dibromomethyl radical

1289

HOClO

Chlorous acid

¹A

C₁

1290

HOClO

Chlorous acid

¹A^'

C_s

1291

NHF₂

difluoramine

1292

NHCl₂

dichloroamine

1293

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1294

CH₂FCl

fluorochloromethane

¹A^'

C_s

1295

SiH₂F₂

difluorosilane

1296

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1297

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1298

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1299

CH₂FI

fluoroiodomethane

1300

CH₂Br₂

dibromomethane

¹A₁

C_2v

1301

CH₂ClI

chloroiodomethane

1302

CH₂I₂

Diiodomethane

1303

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1304

CH₃MgBr

Methyl Magnesium Bromide

1305

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1306

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1307

C₂H₃Br

vinyl bromide

¹A^'

C_s

1308

C₂H₃I

Vinyl iodide

1309

CH₂FOH

fluoromethanol

1310

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1311

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1312

CHClCH₃

1-chloroethyl radical

²A

C₁

1313

C₂H₅F

fluoroethane

¹A^'

C_s

1314

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1315

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1316

C₂H₅I

Ethyl iodide

1317

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1318

XeF₂

Xenon difluoride

1319

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1320

C₄

Carbon tetramer

³Σ_g

D_∞h

1321

C₄

Carbon tetramer

1322

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1323

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1324

C₄H₂

Diacetylene

¹A_G

C_∞v

1325

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1326

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1327

C₄H₄

cyclobutadiene

¹A_g

D_2h

1328

C₄H₄

Tetrahedrane

1329

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1330

C₄H₆

1-Methylcyclopropene

¹A

C₁

1331

C₄H₆

Cyclobutene

¹A₁

C_2v

1332

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1333

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1334

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1335

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1336

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1337

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1338

C₄H₈

methylcyclopropane

¹A^'

C_s

1339

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1340

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1341

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1342

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1343

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1344

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1345

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1346

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1347

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1348

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1349

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1350

Li₃N

trilithium nitride

¹A^'

D_3h

1351

Li₃N

trilithium nitride

¹A₁

C_3v

1352

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1353

P₄

Phosphorus tetramer

¹A₁

T_d

1354

As₄

Arsenic tetramer

¹A₁

T_d

1355

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1356

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1357

H₂CNCN

cyanamide, methylene

1358

HNCCNH

Ethenediimine

1359

C₃H₃N

acrylonitrile

¹A^'

C_s

1360

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1361

CH₃N₃

methyl azide

¹A^'

C_s

1362

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1363

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

1364

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1365

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1366

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1367

CH₅N₃

Guanidine

¹A

C₁

1368

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1369

H₂NCHCHNH₂

diaminoethylene

1370

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1371

CH₆N₃⁺

guanidinium

¹A₁

D₃

1372

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1373

CH₇N₃

triaminomethane

1374

C₄H₈

cyclobutane

¹A₁

D_2d

1375

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1376

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1377

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1378

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1379

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1380

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1381

N(SiH₃)₃

trisilylamine

1382

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1383

(CH₃)₃NH⁺

protonated trimethyl amine

1384

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1385

K₂O₂

dipotassium dioxide

1386

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1387

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1388

ONNO

NO dimer

¹A_g

trans C2H

1389

ONNO

NO dimer

¹A₁

cis C2V

1390

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1391

CO₃^--

carbonate

¹A₁^'

D_3h

1392

CS₃^--

Carbonotrithioate

1393

NO₃

Nitrogen trioxide

²B₂

one long, two short

1394

NO₃^-

nitrate anion

¹A₁^'

D_3h

1395

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1396

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1397

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1398

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1399

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1400

SO₃^--

Sulfate dianion

1401

SeO₃

selenium trioxide

¹A₁^'

D_3h

1402

S₄

Sulfur tetramer

1403

S₄

Sulfur tetramer

1404

S₄

Sulfur tetramer

1405

TeO₃

Tellurium trioxide

1406

HCO₃^-

bicarbonate anion

1407

HNO₃

Nitric acid

¹A^'

C_s

1408

HSO₃

Hydroxysulfonyl radical

²A

C₁

1409

NH₂NO₂

nitramide

¹A^'

C_s

1410

C₃H₂O

Propadienal

1411

C₃H₂O

Propadienal

1412

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1413

H₂CO₃

Carbonic acid

¹A₁

C_2v

1414

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1415

H₂SO₃

Sulfurous acid

¹A^'

C_s

1416

CH₃NCO

methylisocyante

1417

HOCH₂CN

cyanomethanol

1418

CH₃COO^-

acetate anion

¹A^'

eclipsed

1419

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1420

CH₃ONO

Methyl nitrite

¹A^'

C₁

1421

NH₂COOH

Carbamic acid

¹A^'

C_s

1422

NH₂COOH

Carbamic acid

¹A

C₁

1423

H₃BO₃

Boric acid

¹A^'

C_3h

1424

H₃AlO₃

Aluminum hydroxide

1425

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1426

C₃H₄O

allenol

¹A^'

C_s

1427

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1428

CH₂CHCHO

Acrolein

¹A^'

C_s

1429

CH₂CHCHO

Acrolein

1430

NH₂CONH₂

Urea

¹A

C₂

1431

NH₂CONH₂

Urea

¹A₁

C_2v

1432

NH₂CSNH₂

Thiourea

¹A

C₂

1433

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1434

CH₃COOH

Acetic acid

¹A^'

C_s

1435

CH₃OCHO

methyl formate

¹A^'

C_s

1436

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1437

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1438

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1439

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1440

CH₂C(OH)NH₂

1-amino vinyl alchohol

1441

CH₃C(OH)=NH

Ethaninidic acid

1442

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1443

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1444

CH₃CONH₂

Acetamide

¹A^'

C₁

1445

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1446

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1447

CH₃CSNH₂

Ethanethioamide

1448

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1449

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1450

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1451

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1452

C₃H₅OH

Cyclopropanol

¹A

C₁

1453

C₃H₆O

2-Propen-1-ol

¹A

C₁

1454

C₃H₆O

Acetone enol

¹A^'

C_s

1455

C₃H₆O

Oxetane

¹A₁

C_2v

1456

C₃H₆O

Oxetane

¹A^'

C_s

1457

C₃H₆O

Propylene oxide

¹A

C₁

1458

CH₃CH₂CHO

Propanal

¹A^'

C_s

1459

CH₃COCH₃

Acetone

¹A₁

C_2v

1460

CH₃COCH₃^-

acetone anion

²A^'

C_s

1461

C₃H₆S

Thietane

¹A^'

C_s

1462

C₃H₆S

Thiirane, methyl-

¹A

C₁

1463

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1464

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1465

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1466

CH₃OOCH₃

dimethylperoxide

¹A

C₂

1467

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1468

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1469

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1470

C₃H₇OH

1-Propanol

¹A^'

C_s

1471

C₃H₇OH

1-Propanol

1472

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1473

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1474

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1475

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1476

Li₂F₂

Lithium fluoride dimer

1477

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1478

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1479

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1480

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1481

FNO₂

Nitryl fluoride

¹A₁

C_2v

1482

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1483

ClNO₂

Nitryl chloride

¹A₁

C_2v

1484

ClONO

chlorine nitrite

¹A^'

CS cis

1485

BrONO

Bromine nitrite

¹A^'

CS trans

1486

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1487

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1488

CF₂O

Carbonic difluoride

¹A₁

C_2v

1489

CF₂O⁺

Carbonic difluoride cation

1490

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1491

CCl₂O

Phosgene

¹A₁

C_2v

1492

Cl₂CS

Thiophosgene

¹A₁

C_2v

1493

COBr₂

Carbonic dibromide

¹A₁

C_2v

1494

BF₃

Borane, trifluoro-

¹A^'

D_3h

1495

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1496

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1497

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1498

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1499

BF₃⁺

boron trifluoride cation

1500

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1501

BClF₂

Chlorodifluoroborane

1502

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1503

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1504

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1505

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1506

BCl₃⁺

Boron Trichloride cation

1507

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1508

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1509

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1510

BBr₃

Boron tribromide

¹A₁^'

D_3h

1511

ClO₃^-

chlorate anion

¹A₁

C_3v

1512

CF₃

Trifluoromethyl radical

²A₁

C_3v

1513

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1514

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1515

CF₂Cl

difluorochloromethyl radical

1516

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1517

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1518

CFCl₂

dichlorofluoromethyl radical

1519

CCl₃

Trichloromethyl radical

²A₁

C₃

1520

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1521

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1522

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1523

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1524

CBr₃

tribromomethyl radical

1525

FOOF

Perfluoroperoxide

¹A

C₂

1526

ClO₂F

Chloryl fluoride

¹A^'

C_s

1527

F₂SO

Thionyl Fluoride

¹A^'

C_s

1528

ClOOCl

Dichlorine dioxide

¹A

C₂

1529

FSSF

Difluorodisulfane

¹A

C₂

1530

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1531

SSCl₂

Thiothionyl chloride

1532

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1533

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1534

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1535

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1536

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1537

NCl₃

nitrogen trichloride

¹A₁

C_3v

1538

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1539

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1540

SbF₃

Antimony Trifluoride

1541

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1542

SbCl₃

Antimony Trichloride

1543

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1544

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1545

NI₃

Nitrogen triiodide

1546

PI₃

Phosphorus triiodide

1547

ClSSCl

Disulfur dichloride

¹A

C₂

1548

SF₃

Sulfur trifluoride

²A^'

C_s

1549

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1550

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1551

BrF₃

Bromine trifluoride

¹A₁

C_2v

1552

IF₃

iodone trifluoride

1553

HClO₃

Chloric Acid

¹A^'

C_s

1554

HClO₃

Chloric Acid

¹A

C₁

1555

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1556

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1557

SiHF₃

trifluorosilane

1558

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1559

CDCl₃

trichloromethane-d

¹A₁

C_3v

1560

CHCl₃

Chloroform

¹A₁

C_3v

1561

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1562

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1563

CHFClBr

fluorochlorobromomethane

¹A

C₁

1564

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1565

CHF₂I

difluoroiodomethane

1566

CHBr₂F

dibromofluoromethane

1567

CHFClI

fluorochloroiodomethane

1568

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1569

CHBr₃

bromoform

¹A₁

C_3v

1570

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1571

AsF₃H⁺

Arsenic trifluoride, protonated

1572

C₂H₂F₂

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

¹A_g

C_2h

1573

C₂H₂F₂

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

¹A₁

C_2v

1574

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1575

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1576

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1577

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1578

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1579

CHClCHCl

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

¹A_g

C_2h

1580

CHClCHCl

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

¹A₁

C_2v

1581

CHBrCHBr

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

1582

CHBrCHBr

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

1583

CH₃COF

Acetyl fluoride

¹A^'

NULL

1584

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1585

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1586

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1587

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1588

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1589

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1590

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1591

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1592

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1593

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1594

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1595

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1596

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1597

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1598

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1599

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1600

CH₂CHCH₂F

Allyl Fluoride

1601

CH₂CHCH₂F

Allyl Fluoride

1602

CH₃CHCHF

trans-1-Fluoro-1-propene

1603

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1604

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1605

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1606

CH₂FCH₂OH

2-fluoroethanol

1607

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1608

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1609

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1610

CH₂FCH₂CH₃

1-Fluoropropane

1611

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1612

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1613

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1614

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1615

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1616

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1617

B₅H₉

pentaborane9

1618

C₅H₄

pentatetraene

1619

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1620

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1621

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1622

C₅H₆

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

¹A^'

C_s

1623

C₅H₆

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

¹A^'

C_s

1624

C₅H₆

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

¹A^'

C_s

1625

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1626

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1627

C₅H₆

Propellane

¹A₁

D_3h

1628

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1629

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1630

C₅H₈

1,4-Pentadiene

¹A

C₂

1631

C₅H₈

1-pentyne

¹A^'

C_s

1632

C₅H₈

Bicyclo[1.1.1]pentane

1633

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1634

C₅H₈

Cyclopentene

¹A^'

C_s

1635

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1636

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1637

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1638

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1639

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1640

C₅H₁₀

Cyclopentane

¹A

C₁

1641

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1642

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1643

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1644

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1645

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1646

C₅H₁₂

Pentane

¹A₁

C_2v

1647

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1648

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1649

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1650

C₃H₂N₂

Malononitrile

¹A₁

C_s

1651

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1652

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1653

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1654

C₄H₄N

pyrrolide radical

²A₂

C_2v

1655

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1656

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1657

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1658

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1659

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1660

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1661

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1662

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1663

C₄H₅N

Pyrrole

¹A₁

C_2v

1664

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1665

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1666

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1667

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1668

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1669

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1670

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1671

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1672

C₄H₉N

Pyrrolidine

¹A^'

C_s

1673

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1674

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1675

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1676

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1677

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1678

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1679

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1680

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1681

B₂O₃

diboron trioxide

1682

B₂O₃

diboron trioxide

1683

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1684

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1685

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1686

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1687

PO₄^---

phosphate

¹A₁

T_d

1688

SO₄^--

sulfate

¹A₁

T_d

1689

HOONO₂

peroxy nitric acid

¹A

C₁

1690

HSO₄^-

bisulfate anion

¹A^'

C_s

1691

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1692

CHOCOOH

oxo acetic acid

¹A^'

C_s

1693

CHOOCHO

diformyl ether

1694

H₂SO₄

Sulfuric acid

¹A

C₁

1695

H₂SeO₄

Selenic acid

¹A

C₂

1696

C₃H₃NO

Isoxazole

¹A^'

C_s

1697

C₃H₃NO

Oxazole

¹A^'

C_s

1698

C₃H₃NS

Thiazole

1699

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1700

H₃PO₄

Phosphoric Acid

¹A

C₃

1701

C₄H₄O

Furan

¹A₁

C₂

1702

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1703

C₄H₄S

Thiophene

¹A₁

C_2v

1704

C₄H₄Se

selenophene

1705

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1706

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1707

C₃H₄O₂

propanedial

¹A

C₁

1708

C₃H₄O₂

propenalol

¹A^'

C_s

1709

HOCHCCHOH

allenediol

¹A

C₂

1710

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1711

C₂H₄O₃

trioxolane124

¹A

C₂

1712

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1713

CH₂CHCONH₂

Acrylamide

¹A

C_s

1714

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1715

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1716

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1717

H₂NCH₂COOH

Glycine

¹A^'

C_s

1718

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1719

C₄H₆O

cis-2-butenal

¹A

C_s

1720

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1721

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1722

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1723

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1724

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1725

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1726

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1727

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1728

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1729

CH₂CHSCHCH₂

Divinyl sulfide

1730

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1731

C₃H₆O₂

1,3-Dioxolane

¹A

C₂

1732

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1733

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1734

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1735

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1736

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1737

C₃H₇NO

dimethylformamide

¹A^'

C_s

1738

C₃H₇NO

Propanamide

¹A^'

C₁

1739

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1740

C₄H₈O

Cyclobutanol

¹A^'

C₁

1741

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1742

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1743

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1744

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1745

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1746

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1747

C₃H₈O₂

Methane, dimethoxy-

¹A₁

C_2v

1748

C₃H₈O₂

Propylene glycol

¹A

C₁

1749

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1750

C₄H₁₀O

1-Butanol

¹A^'

C_s

1751

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1752

C₄H₁₀O

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

¹A

C₁

1753

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1754

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1755

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1756

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1757

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1758

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1759

C₄H₉SH

1-Butanethiol

1760

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1761

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1762

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1763

FNO₃

Fluorine nitrate

¹A^'

C_s

1764

ClONO₂

Chlorine nitrate

¹A^'

C_s

1765

BrONO₂

Bromine nitrate

¹A^'

C_s

1766

ClO₄^-

perchlorate anion

¹A₁

T_d

1767

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1768

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1769

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1770

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1771

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1772

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1773

CF₄

Carbon tetrafluoride

¹A₁

T_d

1774

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1775

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1776

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1777

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1778

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1779

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1780

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1781

CCl₄

Carbon tetrachloride

¹A₁

T_d

1782

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1783

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1784

CBrCl₂F

bromodichlorofluoromethane

1785

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1786

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1787

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1788

CBr₂ClF

dibromochlorofluoromethane

1789

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1790

CCl₃I

trichloroiodomethane

1791

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1792

CFClBrI

fluorochlorobromoiodomethane

1793

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1794

CF₂I₂

difluorodiiodomethane

1795

CBr₄

Carbon tetrabromide

¹A₁

T_d

1796

CCl₂I₂

dichlorodiiodomethane

1797

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1798

CI₄

tetraiodomethane

1799

SiI₄

silicon tetraiodide

1800

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1801

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1802

SeF₄

Selenium tetrafluoride

1803

SCl₄

Sulfur tetrachloride

1804

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1805

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1806

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1807

HClO₄

perchloric acid

¹A

C_s

1808

HSO₃F

Fluorosulfonic acid

¹A

C₁

1809

CF₃OH

trifluoromethanol

¹A^'

C_s

1810

CH₂ClCCCl

1,3-dichloropropyne

1811

CHCl₂CCH

3,3-dichloropropyne

1812

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1813

CHCl₂CHO

dichloroacetaldehyde

1814

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1815

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1816

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1817

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1818

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1819

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1820

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1821

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1822

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1823

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1824

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1825

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1826

CH₂FCH₂CH₂F

1,3-difluoropropane

1827

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1828

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1829

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1830

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1831

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1832

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1833

CH₃CClCHCH₃

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

¹A^'

C_s

1834

CH₃CClCHCH₃

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

¹A^'

C_s

1835

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1836

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1837

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1838

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1839

XeF₄

Xenon tetrafluoride

1840

C₂H₂N₂O

Furazan

1841

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1842

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1843

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1844

C₆H₄

Benzyne

¹A₁

C_2v

1845

C₆H₅

phenyl

²A₁

C_2v

1846

C₆H₅^-

phenyl anion

¹A₁

C_2v

1847

C₆H₆

Prismane

1848

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1849

C₆H₆

Benzene

¹A_1g

D_6h

1850

C₆H₆

Benzvalene

¹A₁

C_2v

1851

C₆H₆

Dewar Benzene

1852

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1853

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1854

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1855

C₆H₈

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

¹A^'

C_2h

1856

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1857

C₆H₈

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

¹A_g

D_2h

1858

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1859

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1860

C₆H₁₀

cyclohexene

¹A

C₂

1861

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1862

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1863

C₆H₁₂

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

¹A^'

C_s

1864

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1865

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1866

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1867

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1868

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1869

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1870

C₆H₁₂

Cyclohexane

¹A

twist boat

1871

C₆H₁₂

hex-1-ene

¹A^'

C_s

1872

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1873

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1874

N₃P₃

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

1875

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1876

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1877

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1878

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1879

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1880

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1881

B₃N₃H₆

borazine

¹A₁^'

D_3h

1882

C₆H₆

Fulvene

¹A₁

C_2v

1883

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1884

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1885

C₅H₉N

Pentanenitrile

¹A^'

C_s

1886

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1887

C₅H₁₁N

Piperidine

¹A^'

NH axial

1888

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1889

C₂O₄^--

oxalate anion

¹A_g

D_2h

1890

C₂O₄^--

oxalate anion

¹A₁

D_2d

1891

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1892

C₃H₂O₃

vinylene carbonate

1893

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1894

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1895

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1896

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1897

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1898

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1899

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1900

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1901

C₅H₆O

2H-Pyran

1902

C₅H₆O

2-methylfuran

¹A^'

C_s

1903

C₅H₆O

3-Methylfuran

¹A^'

C_s

1904

C₅H₆O

Pentadienal

1905

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1906

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1907

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1908

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1909

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1910

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1911

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1912

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1913

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1914

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1915

C₄H₇NO

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

¹A^'

C₁

1916

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1917

C₃H₇ONO

Propyl nitrite

¹A

C₁

1918

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1919

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1920

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1921

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1922

C₅H₈O

Cyclopentanone

¹A

C₂

1923

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1924

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1925

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1926

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1927

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1928

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1929

C₅H₁₀O

Pentanal

¹A^'

C₁

1930

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1931

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1932

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1933

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1934

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1935

C₅H₁₂O

3-Pentanol

¹A

C₁

1936

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

1937

C₄F₂

difluorobutadiyne

1938

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1939

B₂F₄

Diboron tetrafluoride

¹A_G

D_2h

1940

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1941

C₂ClF₃

Ethene, chlorotrifluoro-

1942

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1943

CFClCClF

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

¹A_G

C_2h

1944

CFClCFCl

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

¹A₁

C_2v

1945

C₂Br₄

tetrabromoethene

1946

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1947

SiF₅^-

silicon pentafluoride anion

1948

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1949

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1950

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

1951

SF₅

Sulfur pentafluoride

²A₁

C_4v

1952

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1953

BrF₅

bromine pentafluoride

¹A₁

C_4v

1954

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1955

IF₅

pentafluoroiodine

1956

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1957

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1958

CHFClCHClF

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

¹A_G

C_i

1959

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1960

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1961

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1962

CHFClCHFCl

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

¹A

C₂

1963

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1964

CHCl₂CHCl₂

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

1965

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1966

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1967

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1968

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1969

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1970

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

1971

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

1972

C₄H₈O₂

Butanoic acid

¹A

C₁

1973

C₆H₅CH₂

benzyl radical

²B₁

C_s

1974

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1975

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1976

C₆H₅CH₃

toluene

¹A^'

C_s

1977

C₇H₈

Norbornadiene

¹A₁

C_2v

1978

C₇H₁₂

Norbornane

¹A₁

C_2v

1979

C₇H₁₄

cycloheptane

¹A

C₂

1980

C₇H₁₆

2-methylhexane

¹A

C₁

1981

C₇H₁₆

heptane

¹A₁

C_2v

1982

CH(CN)₃

tricyanomethane

1983

HN=C=C(CN)₂

Dicyanoketenimine

1984

C₆H₁₃N

cyclohexanamine

¹A

C₁

1985

C₆H₁₅N

triethylamine

¹A

C₃

1986

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

1987

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1988

C₅H₄O₂

furfural

¹A^'

OCCO cis

1989

C₅H₄O₂

furfural

¹A^'

OCCO trans

1990

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1991

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1992

C₅H₈O₂

Acetylacetone

¹A

C₂

1993

C₇H₁₀

Norbornene

1994

C₆H₁₀O

cyclohexanone

¹A^'

C_s

1995

C₆H₁₂O

Oxepane

1996

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1997

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1998

F₂CCCF₂

tetrafluoroallene

1999

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

2000

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

2001

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

2002

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

2003

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

2004

SeF₆

Selenium hexafluoride

¹A_1G

O_h

2005

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

2006

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

2007

C₆H₅F

Fluorobenzene

¹A₁

C_2v

2008

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2009

C₆H₅Br

bromobenzene

¹A₁

C_2v

2010

C₈H₆

Calicene

¹A₁

C_2v

2011

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

2012

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

2013

C₈H₆

Pentalene

¹A_g

C_2h

2014

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2015

C₈H₈

cubane

¹A_1G

O_h

2016

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

2017

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

2018

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

2019

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

2020

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

2021

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2022

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

2023

S₄N₄

Tetrasulfur tetranitride

2024

S₈

Octasulfur

¹A₁

D_4d

2025

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2026

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2027

C₆H₅OCH₃

Anisole

¹A^'

C_s

2028

C₅H₉NO₂

Proline

¹A

C₁

2029

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

2030

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

2031

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

2032

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2033

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

2034

CF₂ClCF₂Cl

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

¹A_g

C_2h

2035

CF₂ClCFCl₂

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

¹A

C₁

2036

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2037

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2038

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2039

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

2040

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

2041

C₆H₄Cl₂

1,4-dichlorobenzene

2042

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2043

C₉H₈

Indene

¹A^'

C_s

2044

C₉H₈

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

¹A₁

D_2d

2045

C₉H₂₀

Nonane

¹A₁

C_2v

2046

C(CN)₄

tetracyanomethane

¹A₁

T_d

2047

C₅H₄N₄

purine

¹A

C_s

2048

C₈H₇N

Indole

¹A^'

C_s

2049

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2050

C₆H₅COOH

benzoic acid

¹A^'

C_s

2051

CH₃COC₆H₅

acetophenone

¹A

C₁

2052

C₃Cl₃N₃

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

¹A₁^'

D_3h

2053

C₃F₆

hexafluoropropene

2054

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

2055

C₈H₁₈O

1-Octanol

2056

C₁₀H₈

Azulene

¹A₁

C_2v

2057

C₁₀H₈

naphthalene

¹A_g

D_2h

2058

C₁₀H₁₀

bullvalene

2059

C₁₀H₁₆

adamantane

¹A₁

T_d

2060

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2061

C₁₀H₂₂

Decane

¹A_G

C_2h

2062

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2063

C₄F₆

perfluorobutadiene

¹A

C₂

2064

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2065

C₃F₈

perfluoropropane

¹A₁

C_2v

2066

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2067

C₁₂H₈

biphenylene

¹A_g

D_2h

2068

C₁₂H₁₀

Heptalene

¹A

C₂

2069

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

2070

S₂F₁₀

disulphur decafluoride

2071

C₁₄H₁₄

Bibenzyl

¹A

C₂

2072

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2073

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2074

C₁₆H₁₀

Pyrene

¹A_g

D_2h

2075

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2076

C₂₄H₁₂

Coronene

¹A_1G

D_6h

2077

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	HeH	Helium hydride	heh
4	Zn^-	Zinc atom anion	zn-
5	Zn⁺	Zinc atom cation	zn+
6	Ti^-	Titanium atom anion	ti-
7	Ti⁺	Titanium atom cation	ti+
8	Cr	Chromium atom	cr
9	Mn	Manganese atom	mn
10	HI⁺	Hydrogen iodide cation	hi+
11	H₂I⁺	Iodonium	h2i+
12	Fe	Iron atom	fe
13	Co	Cobalt atom	cobalt
14	Ni	Nickel atom	ni
15	Cu₂	Copper diatomic	cu2
16	TiN	Titanium mononitride	tin
17	SbN	Antimony nitride	sbn
18	LiO^-	lithium oxide anion	lio-
19	NaO^-	sodium oxide anion	nao-
20	CuO	Copper Monoxide	cuo
21	H₂ONH₃	Water Ammonia Dimer	h2onh3
22	KI	Potassium Iodide	ki
23	ZnF^-	Zinc monofluoride anion	znf-
24	ZnF⁺	Zinc monofluoride cation	znf+
25	SbF	Antimony monofluoride	sbf
26	SbCl	Antimony monochloride	sbcl
27	FHF	Hydrogen difluoride	fhf
28	H₂F₂	Hydrogen fluoride dimer	h2f2
29	Ne₂	Neon diatomic	ne2
30	CuCN	Copper cyanide	cucn
31	HCNN	diazomethyl radical	hcnn
32	NH₂BHNH₂	diaminoborane	nh2bhnh2
33	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
34	O₃⁺	Ozone cation	o3+
35	SO₂⁺	Sulfur dioxide cation	so2+
36	CS₂H⁺	Carbon disulfide, protonated	cs2h+
37	HNNO	nitrosoazane	hnno
38	HNO₂⁺	nitrous acid cation	hno2+
39	CH₃CO^-	Acetyl anion	ch3co-
40	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
41	H₂OH₂CO	water formaldehyde dimer	h2oh2co
42	CH₃OHH₂O	methanol water dimer	ch3ohh2o
43	H₂OCH₃OH	water methanol dimer	h2och3oh
44	ZnCl₂	Zinc dichloride	zncl2
45	ClOO⁺	chloroperoxy cation	cloo+
46	OClO⁺	Chlorine dioxide cation	oclo+
47	CH₂BrI	bromoiodomethane	ch2bri
48	CH₂CHF⁺	fluoroethene cation	ch2chf+
49	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
50	CH₂CCHCH₃	1,2-Butadiene	butad12
51	B(CH₃)₃	trimethylborane	bme3
52	SiH(CH₃)₃	trimethylsilane	trimsi
53	C₂N₂⁺	Cyanogen cation	c2n2+
54	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
55	C₃H₇N	Azetidine	azet
56	Li₂O₂	dilithium dioxide	li2o2
57	SO₃⁺	Sulfur trioxide cation	so3+
58	C₂H₂CO	cyclopropenone	c2h2co
59	HCCCHO	2-propynal	hcccho
60	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
61	H₂CS₃	thiocarbonic acid	h2cs3
62	C₂H₃NO	Nitrosoethylene	c2h3no
63	C₃H₄O	2-Propyn-1-ol	c107197
64	C₃H₄O	Methylketene	c6004440
65	NH₂CONH₂⁺	Urea cation	urea+
66	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
67	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
68	HCOOHH₂O	Formic acid water dimer	hcoohh2o
69	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
70	CH₃SOCH₃	Dimethyl sulfoxide	dmso
71	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
72	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
73	Na₂F₂	Sodium Fluoride Dimer	na2f2
74	AlBr₃	Aluminum Bromide	albr3
75	ClO₃	Chlorine trioxide	clo3
76	BrO₃^-	Bromate anion	bro3-
77	SeOCl₂	selenium oxychloride	seocl2
78	AsBr₃	Arsenic tribromide	asbr3
79	CHCl₂I	dichloroiodomethane	chcl2i
80	CHI₃	Iodoform	chi3
81	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
82	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
83	CH₂CFCH₃	2-fluoropropene	2fpro
84	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
85	C₅H₇	1,3-pentadienyl radical	pdyl
86	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
87	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
88	C₂H₃N₃	1H-1,2,4-Triazole	c288880
89	C₄H₅N	2H-pyrrole	pyrrole2
90	C₄H₅N	3H-pyrrole	pyrrole3
91	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
92	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
93	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
94	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
95	C₄H₄O⁺	Furan cation	furan+
96	C₄H₈O	Furan, tetrahydro-	thf
97	C₄H₁₀O⁺	1-Butanol cation	butanol1+
98	TiCl₄	Titanium tetrachloride	ticl4
99	CCl₄⁺	Carbon tetrachloride cation	ccl4+
100	CF₃I	trifluoroiodomethane	cf3i
101	CBr₃I	tribromoiododmethane	cbr3i
102	GeBr₄	Germanium tetrabromide	gebr4
103	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
104	CHClCCHCl	1,3-dichloroallene	chclcchcl
105	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
106	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
107	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
108	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
109	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
110	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
111	C₄H₉F	1-fluorobutane	butaf1
112	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
113	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
114	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
115	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
116	C₆H₆⁺	Benzene cation	c6h6+
117	C₆H₈	(E)-hexa-1,3,5-triene	c821078
118	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
119	C₆H₈	3-Methylenecyclopentene	c930267
120	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
121	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
122	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
123	C₆H₁₀	2-Hexyne	c764352
124	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
125	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
126	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
127	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
128	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
129	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
130	C₆H₁₂	3-methylenepentane	c760214
131	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
132	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
133	C₆H₁₂	Cyclopentane, methyl-	c96377
134	C₆H₁₂	Ethylcyclobutane	c4806615
135	C₄N₂	2-Butynedinitrile	c4n2
136	CH₃N₅	5-Aminotetrazole	c4418615
137	C₄H₄N₂	1,3-Diazine	diazine13
138	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
139	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
140	C₅H₅N	E-2,4-pentadienenitrile	bdcn
141	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
142	C₅H₇N	(E)-2-Pentenenitrile	c26294984
143	C₅H₇N	(E)-3-Pentenenitrile	c16529661
144	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
145	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
146	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
147	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
148	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
149	C₅H₁₁N	Cyclopentanamine	cypentam
150	C₄H₁₂N₂	1,2-Butanediamine	c4426486
151	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
152	Li₂CO₃	Lithium Carbonate	li2co3
153	C₄H₄O₂	2(5H)-Furanone	furanone
154	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
155	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
156	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
157	C₂H₄O₄	Formic acid dimer	fadimer
158	C₄H₅NS	4-Methylthiazole	c693958
159	C₅H₆S	Thiophene, 3-methyl-	c616444
160	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
161	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
162	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
163	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
164	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
165	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
166	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
167	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
168	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
169	C₄H₇NO	Methacrylamide	c79390
170	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
171	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
172	NH₂CONHC₂H₅	Urea, ethyl-	c625525
173	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
174	C₄H₈O₂	1,4-Dioxane	dioxan14
175	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
176	C₄H₈OS	s-Ethyl thioacetate	c625605
177	C₃H₈O₃	1,2,3-Propanetriol	glycerin
178	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
179	C₅H₁₀O	Cyclopentanol	c96413
180	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
181	C₅H₁₀S	Cyclopentanethiol	c1679078
182	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
183	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
184	C₄H₁₀OS	Diethyl sulfoxide	c70291
185	C₄H₁₁NO	Diethylhydroxylamine	c3710847
186	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
187	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
188	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
189	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
190	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
191	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
192	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
193	C₅H₁₂S	Ethyl propyl sulfide	c4110503
194	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
195	CF₃CN	Acetonitrile, trifluoro-	cf3cn
196	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
197	C₂F₄	Tetrafluoroethylene	c2f4
198	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
199	C₂FCl₃	fluorotrichloroethene	c2fcl3
200	C₂Cl₄	Tetrachloroethylene	c2cl4
201	SbCl₅	Antimony pentachloride	sbcl5
202	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
203	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
204	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
205	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
206	C₇H₈	cycloheptatriene	cht
207	C₇H₈	Quadricyclane	qucy
208	C₇H₁₆	3-methylhexane	hex3m
209	C₆H₇N	2-Methylpyridine	mp
210	C₆H₅NH₂	aniline	aniline
211	C₆H₁₃N	2-Methylpiperidine	pip2m
212	N₂O₅	Dinitrogen pentoxide	n2o5
213	C₅H₅NO	2(1H)-Pyridinone	c72762006
214	C₅H₅NO	2(3H)-Pyridinone	c9000048
215	C₅H₅NO	2(5H)-Pyridinone	c9000037
216	C₅H₅NO	2-Pyridinol	c109104
217	C₅H₅NO	3(2H)-Pyridinone	c9000004
218	C₅H₅NO	3(4H)-Pyridinone	c9000026
219	C₅H₅NO	3(6H)-Pyridinone	c9000015
220	C₅H₅NO	3-Pyridinol	c109002
221	C₅H₅NO	4(1H)-Pryidinone	c9000060
222	C₅H₅NO	4(3H)-Pryidinone	c9000059
223	C₅H₅NO	4-Pyridinol	c626642
224	C₆H₅OH	phenol	phenol
225	C₆H₆O	2,4-Cyclohexadienone	c24599573
226	C₆H₅SH	Benzenethiol	phsh
227	C₄H₈O₂S	Sulfolane	sulfolane
228	CH(C₂H₃)₃	trivinyl methane	tvm
229	C₆H₁₂O	hexanal	c6h12o
230	CF₃COCl	trifluoroacetyl chloride	cf3cocl
231	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
232	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
233	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
234	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
235	C₈H₈	cyclooctatetraene	cot
236	CH₃C₆H₄CH₃	meta-xylene	mxylene
237	CH₃C₆H₄CH₃	paraxylene	pxylene
238	C₈H₁₆	cyclooctane	cyclooct
239	C₈H₁₈	Octane	c8h18
240	C₄O₄^--	squarate dianion	c4o4--
241	C₄H₄N₂O₂	Uracil	uracil
242	C₆H₁₂O₂	Methyl pivalate	c598981
243	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
244	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
245	C₂F₆	hexafluoroethane	c2f6
246	IF₇	Iodine heptafluoride	if7
247	C₆H₄F₂	metadifluorobenzene	mdfb
248	C₉H₁₂	n-propyl benzene	prbz
249	Fe(CO)₅	Iron pentacarbonyl	ipc
250	Fe(C₅H₅)₂	ferrocene	fecp2
251	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
252	C₁₂H₈	Acenaphthylene	acenaph
253	C₁₂H₁₀	biphenyl	biphenyl
254	C₆F₆	hexafluorobenzene	c6f6
255	C₁₃H₁₀	Fluorene	fluorene
256	C₁₄H₁₀	Anthracene	anth
257	C₁₄H₁₀	Phenanthrene	phenanthrene
258	C₁₈H₁₂	Tetracene	tetracene

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

HeH

Helium hydride

heh

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+

H₂I⁺

Iodonium

h2i+

Iron atom

Cobalt atom

cobalt

Nickel atom

Cu₂

Copper diatomic

cu2

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

LiO^-

lithium oxide anion

lio-

NaO^-

sodium oxide anion

nao-

CuO

Copper Monoxide

cuo

H₂ONH₃

Water Ammonia Dimer

h2onh3

Potassium Iodide

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

FHF

Hydrogen difluoride

fhf

H₂F₂

Hydrogen fluoride dimer

h2f2

Ne₂

Neon diatomic

ne2

CuCN

Copper cyanide

cucn

HCNN

diazomethyl radical

hcnn

NH₂BHNH₂

diaminoborane

nh2bhnh2

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

O₃⁺

Ozone cation

o3+

SO₂⁺

Sulfur dioxide cation

so2+

CS₂H⁺

Carbon disulfide, protonated

cs2h+

HNNO

nitrosoazane

hnno

HNO₂⁺

nitrous acid cation

hno2+

CH₃CO^-

Acetyl anion

ch3co-

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

H₂OH₂CO

water formaldehyde dimer

h2oh2co

CH₃OHH₂O

methanol water dimer

ch3ohh2o

H₂OCH₃OH

water methanol dimer

h2och3oh

ZnCl₂

Zinc dichloride

zncl2

ClOO⁺

chloroperoxy cation

cloo+

OClO⁺

Chlorine dioxide cation

oclo+

CH₂BrI

bromoiodomethane

ch2bri

CH₂CHF⁺

fluoroethene cation

ch2chf+

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

CH₂CCHCH₃

1,2-Butadiene

butad12

B(CH₃)₃

trimethylborane

bme3

SiH(CH₃)₃

trimethylsilane

trimsi

C₂N₂⁺

Cyanogen cation

c2n2+

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

C₃H₇N

Azetidine

azet

Li₂O₂

dilithium dioxide

li2o2

SO₃⁺

Sulfur trioxide cation

so3+

C₂H₂CO

cyclopropenone

c2h2co

HCCCHO

2-propynal

hcccho

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

H₂CS₃

thiocarbonic acid

h2cs3

C₂H₃NO

Nitrosoethylene

c2h3no

C₃H₄O

2-Propyn-1-ol

c107197

C₃H₄O

Methylketene

c6004440

NH₂CONH₂⁺

Urea cation

urea+

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

HCOOHH₂O

Formic acid water dimer

hcoohh2o

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

CH₃SOCH₃

Dimethyl sulfoxide

dmso

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-

SeOCl₂

selenium oxychloride

seocl2

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

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

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+

TiCl₄

Titanium tetrachloride

ticl4

CCl₄⁺

Carbon tetrachloride cation

ccl4+

100

CF₃I

trifluoroiodomethane

cf3i

101

CBr₃I

tribromoiododmethane

cbr3i

102

GeBr₄

Germanium tetrabromide

gebr4

103

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

104

CHClCCHCl

1,3-dichloroallene

chclcchcl

105

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

106

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

107

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

108

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

109

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

110

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

111

C₄H₉F

1-fluorobutane

butaf1

112

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

113

C₆H₄

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

c6h4e

114

C₆H₄

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

c6h4z

115

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

116

C₆H₆⁺

Benzene cation

c6h6+

117

C₆H₈

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

c821078

118

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

119

C₆H₈

3-Methylenecyclopentene

c930267

120

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

121

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

122

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

123

C₆H₁₀

2-Hexyne

c764352

124

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

125

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

126

C₆H₁₂

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

dmcb12t

127

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

128

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

129

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

130

C₆H₁₂

3-methylenepentane

c760214

131

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

132

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

133

C₆H₁₂

Cyclopentane, methyl-

c96377

134

C₆H₁₂

Ethylcyclobutane

c4806615

135

C₄N₂

2-Butynedinitrile

c4n2

136

CH₃N₅

5-Aminotetrazole

c4418615

137

C₄H₄N₂

1,3-Diazine

diazine13

138

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

139

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

140

C₅H₅N

E-2,4-pentadienenitrile

bdcn

141

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

142

C₅H₇N

(E)-2-Pentenenitrile

c26294984

143

C₅H₇N

(E)-3-Pentenenitrile

c16529661

144

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

145

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

146

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

147

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

148

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

149

C₅H₁₁N

Cyclopentanamine

cypentam

150

C₄H₁₂N₂

1,2-Butanediamine

c4426486

151

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

152

Li₂CO₃

Lithium Carbonate

li2co3

153

C₄H₄O₂

2(5H)-Furanone

furanone

154

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

155

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

156

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

157

C₂H₄O₄

Formic acid dimer

fadimer

158

C₄H₅NS

4-Methylthiazole

c693958

159

C₅H₆S

Thiophene, 3-methyl-

c616444

160

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

161

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

162

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

163

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

164

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

165

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

166

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

167

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

168

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

169

C₄H₇NO

Methacrylamide

c79390

170

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

171

C₅H₈O

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

c1487156

172

NH₂CONHC₂H₅

Urea, ethyl-

c625525

173

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

174

C₄H₈O₂

1,4-Dioxane

dioxan14

175

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

176

C₄H₈OS

s-Ethyl thioacetate

c625605

177

C₃H₈O₃

1,2,3-Propanetriol

glycerin

178

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

179

C₅H₁₀O

Cyclopentanol

c96413

180

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

181

C₅H₁₀S

Cyclopentanethiol

c1679078

182

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

183

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

184

C₄H₁₀OS

Diethyl sulfoxide

c70291

185

C₄H₁₁NO

Diethylhydroxylamine

c3710847

186

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

187

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

188

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

189

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

190

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

191

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

192

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

193

C₅H₁₂S

Ethyl propyl sulfide

c4110503

194

C₅H₁₂S

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

c6163640

195

CF₃CN

Acetonitrile, trifluoro-

cf3cn

196

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

197

C₂F₄

Tetrafluoroethylene

c2f4

198

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

199

C₂FCl₃

fluorotrichloroethene

c2fcl3

200

C₂Cl₄

Tetrachloroethylene

c2cl4

201

SbCl₅

Antimony pentachloride

sbcl5

202

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

203

C₄H₈Cl₂

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

c2211678

204

C₄H₈Cl₂

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

c4028562

205

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

206

C₇H₈

cycloheptatriene

cht

207

C₇H₈

Quadricyclane

qucy

208

C₇H₁₆

3-methylhexane

hex3m

209

C₆H₇N

2-Methylpyridine

210

C₆H₅NH₂

aniline

211

C₆H₁₃N

2-Methylpiperidine

pip2m

212

N₂O₅

Dinitrogen pentoxide

n2o5

213

C₅H₅NO

2(1H)-Pyridinone

c72762006

214

C₅H₅NO

2(3H)-Pyridinone

c9000048

215

C₅H₅NO

2(5H)-Pyridinone

c9000037

216

C₅H₅NO

2-Pyridinol

c109104

217

C₅H₅NO

3(2H)-Pyridinone

c9000004

218

C₅H₅NO

3(4H)-Pyridinone

c9000026

219

C₅H₅NO

3(6H)-Pyridinone

c9000015

220

C₅H₅NO

3-Pyridinol

c109002

221

C₅H₅NO

4(1H)-Pryidinone

c9000060

222

C₅H₅NO

4(3H)-Pryidinone

c9000059

223

C₅H₅NO

4-Pyridinol

c626642

224

C₆H₅OH

phenol

225

C₆H₆O

2,4-Cyclohexadienone

c24599573

226

C₆H₅SH

Benzenethiol

phsh

227

C₄H₈O₂S

Sulfolane

sulfolane

228

CH(C₂H₃)₃

trivinyl methane

tvm

229

C₆H₁₂O

hexanal

c6h12o

230

CF₃COCl

trifluoroacetyl chloride

cf3cocl

231

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

232

CF₃CHCl₂

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

cf3chcl2

233

CHCl₂CClF₂

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

chcl2cclf2

234

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

235

C₈H₈

cyclooctatetraene

cot

236

CH₃C₆H₄CH₃

meta-xylene

mxylene

237

CH₃C₆H₄CH₃

paraxylene

pxylene

238

C₈H₁₆

cyclooctane

cyclooct

239

C₈H₁₈

Octane

c8h18

240

C₄O₄^--

squarate dianion

c4o4--

241

C₄H₄N₂O₂

Uracil

uracil

242

C₆H₁₂O₂

Methyl pivalate

c598981

243

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

244

CF₃CCl₃

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

cf3ccl3

245

C₂F₆

hexafluoroethane

c2f6

246

IF₇

Iodine heptafluoride

if7

247

C₆H₄F₂

metadifluorobenzene

mdfb

248

C₉H₁₂

n-propyl benzene

prbz

249

Fe(CO)₅

Iron pentacarbonyl

ipc

250

Fe(C₅H₅)₂

ferrocene

fecp2

251

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

252

C₁₂H₈

Acenaphthylene

acenaph

253

C₁₂H₁₀

biphenyl

254

C₆F₆

hexafluorobenzene

c6f6

255

C₁₃H₁₀

Fluorene

fluorene

256

C₁₄H₁₀

Anthracene

anth

257

C₁₄H₁₀

Phenanthrene

phenanthrene

258

C₁₈H₁₂

Tetracene

tetracene

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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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