CCCBDB List of Species with completed calculations

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List of which calculations are completed at B2PLYP /cc-pVTZ

Jump to calculations not yet done

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H⁺	Hydrogen atom cation		K_h
4	D₂	Deuterium diatomic	¹Σ_g	D_∞h
5	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
6	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
7	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
8	HD	Deuterium hydride	¹Σ_g	D_∞h
9	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
10	He	Helium atom	¹S	K_h
11	He	Helium atom
12	He^-	Helium atom anion	²S	K_h
13	He⁺	Helium atom cation	²S	K_h
14	HeH	Helium hydride	²Σ	C_∞v
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	Na^-	Sodium atom anion	¹S	K_h
20	Cu	Copper atom	²S	K_h
21	Cu^-	Copper atom anion	¹S	K_h
22	Cu⁺	Copper atom cation	¹S	K_h
23	LiH	Lithium Hydride	¹Σ	C_∞v
24	LiH^-	lithium hydride anion	²Σ	C_∞v
25	LiH⁺	lithium hydride cation	²Σ	C_∞v
26	NaH^-	sodium hydride anion	²Σ	C_∞v
27	CuH	Copper monohydride	¹Σ	C_∞v
28	Be	Beryllium atom	¹S	K_h
29	Be^-	Beryllium atom anion	²P	K_h
30	Mg	Magnesium atom	¹S	K_h
31	Mg^-	Magnesium atom anion	²P	K_h
32	Ca	Calcium atom	¹S	K_h
33	Ca^-	Calcium atom anion	²D	K_h
34	Ca⁺	Calcium atom cation	²S	K_h
35	Zn	Zinc atom	¹S	K_h
36	Zn^-	Zinc atom anion	²P	K_h
37	Zn⁺	Zinc atom cation	²S	K_h
38	BeH	beryllium monohydride	²Σ	C_∞v
39	BeH^-	berylium monohydride anion	¹Σ	C_∞v
40	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
41	MgH	magnesium monohydride	²Σ	C_∞v
42	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
43	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
44	TiH	Titanium monohydride	⁴Φ	C_∞v
45	ZnH	Zinc monohydride	²Σ	C_∞v
46	ZnH⁺	Zinc, protonated
47	BeH₂⁺	Beryllium dihydride cation
48	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
49	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
50	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
51	B	Boron atom	²P	K_h
52	B^-	Boron atom anion	³P	K_h
53	Al	Aluminum atom	²P	K_h
54	Al^-	Aluminum atom anion	³P	K_h
55	Al^-	Aluminum atom anion	¹D	K_h
56	Al⁺	Aluminum atom cation	¹S	K_h
57	Sc	Scandium atom	²D	K_h
58	Sc⁺	Scandium cation	³D	K_h
59	Ga	Gallium atom	²P
60	Ga^-	Gallium atom anion	³P	O_h
61	Ga⁺	Gallium atom cation	¹S
62	BH	Boron monohydride	¹Σ	C_∞v
63	BH	Boron monohydride	³Π	C_∞v
64	BH⁺	boron monohydride cation	²Σ	C_∞v
65	AlH	aluminum monohydride	¹Σ	C_∞v
66	AlH^-	aluminum monohydride anion	²Π	C_∞v
67	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
68	ScH	Scandium monohydride	¹Σ	C_∞v
69	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
70	GaH	Gallium monohydride	¹Σ	C_∞v
71	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
72	BH₂	boron dihydride	²A₁	C_2v
73	AlH₂	aluminum dihydride	²A₁	C_2v
74	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
75	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
76	BH₃^-	boron trihydride anion	²A₂^"	D_3h
77	BH₃⁺	boron trihydride cation	²B₂	C_2v
78	BH₃⁺	boron trihydride cation		C_2v
79	AlH₃	aluminum trihydride	¹A₁^'	D_3h
80	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
81	AlH₃^-	aluminum trihydride anion		C_3v
82	AlH₃⁺	aluminum trihydride cation	²E	D_3h
83	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
84	ScH₃	Scandium trihydride	¹A₁^'	D_3h
85	ScH₃	Scandium trihydride	¹A₁	C_3v
86	BH₄	borohydride	²B₂	C_2v
87	BH₄^-	borohydride anion	¹A₁	T_d
88	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
89	C	Carbon atom	³P₀	K_h
90	C^-	Carbon atom anion	²D	K_h
91	Si	Silicon atom	³P	K_h
92	Si	Silicon atom	¹S	K_h
93	Si^-	Silicon atom anion	⁴S	K_h
94	Ti	Titanium atom	³F	K_h
95	Ge	Germanium atom	³P	K_h
96	Ge^-	Germanium anion	⁴S	K_h
97	Ge⁺	Germanium cation	²P	K_h
98	CH	Methylidyne	²Π_1/2	C_∞v
99	CH	Methylidyne	⁴Σ^-	C_∞v
100	CH^-	methylidyne anion	³Σ	C_∞v
101	CH⁺	Methylidyne cation	¹Σ	C_∞v
102	SiH	Silylidyne	²Π	C_∞v
103	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
104	GeH	germylidene	²Π	C_∞v
105	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
106	CH₂	Methylene	³B₁	C_2v
107	CH₂	Methylene	³Σ_G	D_∞h
108	CH₂	Methylene	¹A₁	C_2v
109	CH₂^-	methylene anion	²B₁	C_2v
110	CH₂⁺	methylene cation	²A₁	C_2v
111	CH₂⁺	methylene cation	²Π	D_∞h
112	SiH₂^-	silicon dihydride anion	²B₁	C_2v
113	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
114	GeH₂	germylene	¹A₁	C_2v
115	CH₃	Methyl radical	²A₁	D_3h
116	CH₃^-	methyl anion	¹A₁	C_3v
117	CH₃⁺	methyl cation	¹A₁^'	D_3h
118	SiH₃	Silyl radical	²A₁	C_3v
119	SiH₃^-	Silyl anion	¹A₁	C_3v
120	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
121	GeH₃	Germyl radical	²A₁	C_3v
122	GeH₃⁺	germyl cation	¹A₁^'	D_3h
123	CH₄	Methane	¹A₁	T_d
124	CH₄^-	Methane anion	²A₁	T_d
125	CH₄^-	Methane anion	²A₁	C_3v
126	CH₄⁺	Methane cation	²B₁	C_2v
127	CH₄⁺	Methane cation	²T₂	T_d
128	SiH₂D₂	silane-d2
129	SiH₄	Silane	¹A₁	T_d
130	SiH₄⁺	Silane cation	²B₁	C_2v
131	GeH₄	Germane	¹A₁	T_d
132	SiH₅⁺	Silane, protonated
133	N	Nitrogen atom	⁴S	K_h
134	N^-	Nitrogen atom anion	³S	K_h
135	P	Phosphorus atom	⁴S	K_h
136	P^-	Phosphorus atom anion	³P	K_h
137	P⁺	Phosphorus atom cation	³P	K_h
138	V	Vanadium atom	⁴F	K_h
139	V⁺	Vanadium atom cation	⁵D	K_h
140	As	Arsenic atomic	⁴S	K_h
141	As^-	Arsenic anion	³P	K_h
142	As⁺	Arsenic cation	³P	K_h
143	NH	Imidogen	³Σ^-	C_∞v
144	NH	Imidogen	¹Σ⁺	C_∞v
145	NH^-	Imidogen anion	²Π	C_∞v
146	NH⁺	imidogen cation	²Π	C_∞v
147	PH	phosphorus monohydride	³Σ^-	C_∞v
148	PH	phosphorus monohydride	¹Δ	C_∞v
149	PH^-	phosphorus monohydride anion	²Π	C_∞v
150	PH⁺	phosphorus monohydride cation	²Π	C_∞v
151	AsH	Arsenic monohydride	³Σ	C_∞v
152	ND₂	Amidogen-d2	²B₁	C_2v
153	NH₂	Amino radical	²B₁	C_2v
154	NH₂^-	amino anion	¹A₁	C_2v
155	NH₂⁺	Amino cation	³B₁	C_2v
156	NH₂⁺	Amino cation	¹A₁	C_2v
157	PH₂	Phosphino radical	²B₁	C_2v
158	PH₂^-	Phosphino anion	¹A₁	C_2v
159	PH₂⁺	Phosphino cation	¹A₁	C_2v
160	AsH₂	Arsenic dihydride	²A₁	C_2v
161	ND₃	Ammonia-d3	¹A₁	C_3v
162	NH₃	Ammonia	¹A₁	C_3v
163	NH₃^-	Ammonia anion	²A₁	C_3v
164	NH₃⁺	ammonia cation	²A₂^"	D_3h
165	PH₃	Phosphine	¹A₁	C_3v
166	PH₃⁺	Phosphine cation	²A₁	C_3v
167	AsH₃	Arsine	¹A₁	C_3v
168	AsH₃⁺	Arsine cation	²A₁	C_3v
169	AsH₄⁺	Arsonium
170	NH₄	Ammonium radical
171	NH₄⁺	ammonium cation	¹A₁	T_d
172	PH₄	Phosphoranyl radical
173	PH₄⁺	phosphonium cation
174	O	Oxygen atom	³S	K_h
175	O^-	Oxygen atom anion	²P	K_h
176	S	Sulfur atom	³P	K_h
177	S	Sulfur atom
178	S^-	Sulfur atom anion	²P	K_h
179	Se	Selenium atom	³P	K_h
180	Se^-	Selenium atom anion	²P	K_h
181	Se⁺	Selenium atom cation	⁴S	K_h
182	DO	Hydroxyl-d	²Π	C_∞v
183	OH	Hydroxyl radical	²Π	C_∞v
184	OH^-	hydroxide anion	¹Σ	C_∞v
185	OH⁺	hydoxyl cation	³Σ	C_∞v
186	OH⁺	hydoxyl cation	³Π	C_∞v
187	OH⁺	hydoxyl cation	¹Σ	C_∞v
188	DS	Mercapto-d	²Π	C_∞v
189	HS	Mercapto radical	²Π	C_∞v
190	HS^-	mercapto anion	¹Σ	C_∞v
191	HS⁺	sulfur monohydride cation	³Σ	C_∞v
192	CrH	Chromium hydride	⁶Σ	C_∞v
193	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
194	HSe	Selenium monohydride	²Π	C_∞v
195	HSe^-	selenium monohydride anion	¹Σ	C_∞v
196	HSe⁺	selenium monohydride cation	³Σ	C_∞v
197	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
198	D₂O	Deuterium oxide	¹A₁	C_2v
199	H₂O	Water	¹A₁	C_2v
200	H₂O^-	water anion	²A₁	C_2v
201	H₂O^-	water anion	²A^'	C_s
202	H₂O⁺	water cation	²B₁	C_2v
203	HDO	Water-d1	¹A₁	C_2v
204	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
205	H₂S	Hydrogen sulfide	¹A₁	C_2v
206	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
207	H₂Se	Hydrogen selenide	¹A₁	C_2v
208	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
209	H₃O⁺	hydronium cation	¹A₁	C_3v
210	H₃S⁺	Sulfonium cation	¹A₁	C_3v
211	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
212	F	Fluorine atom	²P	K_h
213	F^-	Fluorine atom anion	¹S	K_h
214	F⁺	Fluorine atom cation	³S	K_h
215	F⁺	Fluorine atom cation	¹D	K_h
216	Cl	Chlorine atom	²P	K_h
217	Cl^-	Chlorine atom anion	¹S	K_h
218	Cl⁺	Chlorine atom cation	³P	K_h
219	Cl⁺	Chlorine atom cation	¹D	K_h
220	Br	Bromine atom	²P	K_h
221	Br^-	Bromine atom anion	¹S	K_h
222	Br⁺	Bromine atom cation	³P	K_h
223	DF	Hydrofluoric acid-d	¹Σ	C_∞v
224	HF	Hydrogen fluoride	¹Σ	C_∞v
225	HF^-	hydrogen fluoride anion	²Σ	C_∞v
226	HF⁺	hydrogen fluoride cation	²Π	C_∞v
227	DCl	Hydrochloric acid-d	¹Σ	C_∞v
228	HCl	Hydrogen chloride	¹Σ	C_∞v
229	HCl^-	hydrogen chloride anion	²Σ	C_∞v
230	HCl⁺	hydrogen chloride cation	²Π	C_∞v
231	HBr	hydrogen bromide	¹Σ	C_∞v
232	HBr^-	hydrogen bromide anion	²Σ	C_∞v
233	HBr⁺	hydrogen bromide cation	²Π	C_∞v
234	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
235	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
236	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
237	Ne	Neon atom	¹S	K_h
238	Ne	Neon atom
239	Ne^-	Neon atom anion	²S	K_h
240	Ar^-	Argon atom anion	²S	K_h
241	Ar⁺	Argon atom cation	²P	K_h
242	Kr	Krypton atom	¹S	K_h
243	Kr⁺	Krypton cation	²P	K_h
244	HeLi⁺	Helium Lithium cation
245	NeH	neon hydrogen	²Σ	C_∞v
246	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
247	ArH⁺	Argon hydride cation	¹Σ	C_∞v
248	KrH⁺	Protonated Krypton	¹Σ	C_∞v
249	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
250	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
251	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
252	NaLi	lithium sodium	¹Σ	C_∞v
253	NaLi^-	lithium sodium anion	²Σ	C_∞v
254	NaLi⁺	lithium sodium cation	²Σ	C_∞v
255	Na₂	Sodium diatomic	¹Σ_g	D_∞h
256	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
257	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
258	Cu₂	Copper diatomic	¹Σ_g	D_∞h
259	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
260	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
261	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
262	BeMg	Beryllium Magnesium	¹Σ	C_∞v
263	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
264	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
265	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
266	LiB	Lithium boride	³Π	C_∞v
267	LiAl	Lithium Aluminum
268	NaAl	Sodium aluminum	¹Σ	C_∞v
269	BeB	Beryllium monoboride	²Π	C_∞v
270	B₂	Boron diatomic	³Σ_g	D_∞h
271	B₂	Boron diatomic	¹Σ_g	D_∞h
272	B₂	Boron diatomic	⁵Σ_u	D_∞h
273	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
274	B₂⁺	Boron diatomic cation	²Π	D_∞h
275	BAl	Boron Aluminum	³Σ	C_∞v
276	Al₂	Aluminum diatomic	³Σ_g	D_∞h
277	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
278	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
279	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
280	BGa	Boron Gallium	³Σ	C_∞v
281	AlGa	Aluminum Gallium	³Σ	C_∞v
282	AlGa	Aluminum Gallium	¹Σ	C_∞v
283	Ga₂	Gallium diatomic	³P_iu
284	HBBH	Diborane(2)	³Σ_G	D_∞h
285	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
286	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
287	B₂H₆	Diborane	¹A_g	D_2h
288	B₂H₆⁺	Diborane cation
289	Al₂H₆	dialane	¹A_G	D_2h
290	Ga₂H₆	digallane	¹A_G	D_2h
291	BeC	Beryllium Carbide	³Σ^-	C_∞v
292	BeC	Beryllium Carbide
293	CaC	Calcium monocarbide
294	BC^-	boron monocarbide anion	³Π_u	C_∞v
295	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
296	BC⁺	boron monocarbide cation	³Σ	C_∞v
297	BC⁺	boron monocarbide cation	¹Σ	C_∞v
298	AlC	Aluminum carbide	⁴Σ	C_∞v
299	BSi	Boron silicide	⁴Σ	C_∞v
300	BSi	Boron silicide	²Σ	C_∞v
301	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
302	C₂	Carbon diatomic	³Π_u	D_∞h
303	C₂	Carbon diatomic	³Σ_g^-
304	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
305	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
306	SiC	silicon monocarbide	³Σ	C_∞v
307	SiC	silicon monocarbide	¹Σ	C_∞v
308	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
309	SiC⁺	silicon monocarbide cation	²Π	C_∞v
310	Si₂	Silicon diatomic	³Σ_g	D_∞h
311	Si₂	Silicon diatomic	¹Σ_g	D_∞h
312	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
313	Si₂⁺	silcon diatomic cation	²Π	D_∞h
314	GeC	Germanium monocarbide
315	SiGe	Silicon Germanium
316	C₂H	Ethynyl radical	²Σ	C_∞v
317	C₂H^-	Ethynyl anion	¹Σ	C_∞v
318	C₂H⁺	Ethynyl cation	³Π	C_∞v
319	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
320	ZnCH₂	Zinc methylene	³B₁	C_2v
321	ZnCH₂	Zinc methylene	¹A₁	C_2v
322	ZnCH₂	Zinc methylene	¹A^'	C_s
323	C₂H₂	Acetylene	¹Σ_g	D_∞h
324	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
325	C₂H₂⁺	acetylene cation
326	H₂CC^-	vinylidene anion
327	HCCH^-	acetylene anion
328	HCCH^-	acetylene anion
329	Si₂H₂	disilyne
330	Si₂H₂	disilyne
331	Si₂H₂	disilyne
332	Si₂H₂	disilyne
333	CH₃Li	methyl lithium	¹A₁	C_3v
334	CuCH₃	monomethyl copper	¹A₁	C_3v
335	ZnCH₃	Zinc monomethyl	²A₁	C_3v
336	CH₂BH	methyleneborane	¹A₁	C_2v
337	C₂H₃	vinyl	²A^'	C_s
338	C₂H₃^-	vinyl anion	¹A^'	C_s
339	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
340	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
341	C₂H₄	Ethylene	¹A_g	D_2h
342	C₂H₄^-	Ethylene anion	²B_2g	D_2h
343	C₂H₄^-	Ethylene anion	²A_g	C_2h
344	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
345	C₂H₄⁺	Ethylene cation	²B₃	D₂
346	CH₃CH	methylmethylene	³A^"	C_s
347	CH₂SiH₂	silaethylene	¹A₁	C_2v
348	Si₂H₄	Disilene
349	Si₂H₄	Disilene
350	Si₂H₄	Disilene
351	CH₃BH₂	methylborane	¹A^'	C_s
352	C₂H₅	Ethyl radical	²A^'	C_s
353	C₂H₅^-	Ethyl anion	¹A^'	C_s
354	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
355	C₂H₅⁺	Ethyl cation	¹A^'	C_s
356	C₂H₆	Ethane	¹A_1g	D_3d
357	C₂H₆⁺	ethane cation	²A_g	C_i
358	CH₃SiH₃	methyl silane	¹A₁	C₃
359	Si₂H₆	disilane	¹E_u	D_3d
360	GeH₃CH₃	methyl germane	¹A₁	C_3v
361	LiN	Lithium Nitride	³Σ	C_∞v
362	LiN	Lithium Nitride	¹Σ	C_∞v
363	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
364	LiP	Lithium monophosphide
365	LiP	Lithium monophosphide
366	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
367	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
368	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
369	MgN	Magnesium Nitride
370	MgN	Magnesium Nitride
371	BN^-	boron nitride anion	²Σ	C_∞v
372	AlN^-	aluminum mononitride anion	²Σ	C_∞v
373	AlN⁺	aluminum mononitride cation	²Π	C_∞v
374	BP	Boron monophosphide	³Π	C_∞v
375	BP	Boron monophosphide	¹Σ	C_∞v
376	AlP	Aluminum monophosphide	³Σ	C_∞v
377	AlP	Aluminum monophosphide	³Π	C_∞v
378	AlP	Aluminum monophosphide	¹Σ	C_∞v
379	GaP	Gallium monophosphide	³Σ	C_∞v
380	GaP	Gallium monophosphide	¹Σ	C_∞v
381	GaAs	Gallium arsenide	³Π
382	GaAs	Gallium arsenide	¹Σ
383	BN	boron nitride	³Π	C_∞v
384	BN	boron nitride	¹Σ	C_∞v
385	BN⁺	boron nitride cation	²Π	C_∞v
386	AlN	Aluminum nitride	³Π_i	C_∞v
387	AlN	Aluminum nitride	¹Σ	C_∞v
388	CN	Cyano radical	²Σ	C_∞v
389	CN^-	cyanide anion	¹Σ	C_∞v
390	CN⁺	Cyano cation	¹Σ	C_∞v
391	CP	Carbon monophosphide	²Σ	C_∞v
392	CP^-	carbon monophosphide anion	¹Σ	C_∞v
393	CP⁺	carbon monophosphide cation	³Σ	C_∞v
394	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
395	SiN	Silicon nitride	²Σ	C_∞v
396	SiN^-	silicon mononitride anion	¹Σ	C_∞v
397	SiN⁺	silicon mononitride cation	³Π	C_∞v
398	SiP	Silicon monophosphide	²Π	C_∞v
399	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
400	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
401	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
402	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
403	N₂	Nitrogen diatomic
404	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
405	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
406	PN	Phosphorus mononitride	¹Σ	C_∞v
407	PN^-	phosphorus nitride anion	²Π	C_∞v
408	PN⁺	phosphorus nitride cation	²Π	C_∞v
409	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
410	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
411	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
412	As₂	Arsenic diatomic	¹Σ_g	D_∞h
413	HNB	hydrogen nitrogen boron	²Σ	C_∞v
414	HNC	hydrogen isocyanide	¹Σ	C_∞v
415	HCN	Hydrogen cyanide	¹Σ	C_∞v
416	HCN^-	Hydrogen cyanide anion	²A^'	C_s
417	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
418	HNC⁺	hydrogen isocyanide cation
419	HCP	Phosphaethyne	¹Σ	C_∞v
420	HCP⁺	Phosphaethyne cation
421	NNH	Dinitrogen monohydride	²A^'	C_s
422	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
423	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
424	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
425	LiNH₂	lithium amide
426	HBNH	Boranimine	¹Σ	C_∞v
427	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
428	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
429	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
430	H₂NN	Isodiazene
431	N₂H₂	(E)-diazene	¹A_g	C_2h
432	N₂H₂	(Z)-Diazene	¹A₁	C_2v
433	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
434	CH₂NH	Methanimine	¹A^'	C_s
435	CH₂NH⁺	Methanimine cation
436	CHNH₂	aminomethylene
437	CHNH₂⁺	Aminocarbene cation
438	CH₂PH	Phosphaethene	¹A^'	C_s
439	BH₂NH₂	Boranamine
440	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
441	N₂H₄	Hydrazine	¹A	C₂
442	N₂H₄⁺	hydrazine cation	²A_G	C_2h
443	P₂H₄	Diphosphine	¹A	C₂
444	CH₃NH₂	methyl amine	¹A^'	C_s
445	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
446	CH₃PH₂	Methyl phosphine	¹A^'	C_s
447	SiH₃NH₂	Silane, amino
448	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
449	BH₃PH₃	borane phosphine
450	BH₃NH₃	borane ammonia	¹A₁	C_3v
451	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
452	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
453	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
454	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
455	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
456	N₂H₇⁺	ammonia ammonium dimer
457	LiO	lithium oxide	²Σ	C_∞v
458	LiO^-	lithium oxide anion	¹Σ	C_∞v
459	LiO^-	lithium oxide anion	³Σ	C_∞v
460	LiO⁺	lithium oxide cation	³Σ	C_∞v
461	LiO⁺	lithium oxide cation	¹Σ	C_∞v
462	LiS	Lithium monosulfide	²Π	C_∞v
463	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
464	NaO	sodium monoxide	²Σ	C_∞v
465	NaO^-	sodium oxide anion	¹Σ	C_∞v
466	NaO⁺	sodium oxide cation	³Σ	C_∞v
467	NaS	Sodium sulfide	²Π	C_∞v
468	CuO	Copper Monoxide	²Π	C_∞v
469	LiSe	Lithium monoselenide
470	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
471	BeS	beryllium sulfide	¹Σ	C_∞v
472	MgO	magnesium oxide	¹Σ⁺	C_∞v
473	MgO^-	magnesium oxide anion	²Σ	C_∞v
474	MgO⁺	magnesium oxide cation	²Π	C_∞v
475	CaO	Calcium monoxide	¹Σ	C_∞v
476	MgS	magnesium sulfide	¹Σ	C_∞v
477	MgS^-	magnesium sulfide anion	²Σ	C_∞v
478	MgS⁺	magnesium sulfide cation	²Π	C_∞v
479	CaS	Calcium sulfide	¹Σ	C_∞v
480	ZnO	zinc monoxide	¹Σ	C_∞v
481	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
482	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
483	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
484	BO	boron monoxide	²Σ	C_∞v
485	BO^-	boron monoxide anion	¹Σ	C_∞v
486	AlO	Aluminum monoxide	²Σ	C_∞v
487	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
488	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
489	BS	boron sulfide	²Σ	C_∞v
490	BS^-	boron monosulfide anion	¹Σ	C_∞v
491	BS⁺	boron monosulfide cation	¹Σ	C_∞v
492	AlS	Aluminum sulfide	²Σ	C_∞v
493	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
494	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
495	ScO	Scandium monoxide	²Σ	C_∞v
496	GaO	Gallium monoxide	²Σ	C_∞v
497	GaS	Gallium monosulfide
498	BO⁺	boron monoxide cation	¹Σ	C_∞v
499	CO	Carbon monoxide	¹Σ	C_∞v
500	CO^-	carbon monoxide anion	²Π	C_∞v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

Helium atom

He^-

Helium atom anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH

Helium hydride

²Σ

C_∞v

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Na^-

Sodium atom anion

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 anion

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Calcium atom

¹S

K_h

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

Zinc atom

¹S

K_h

Zn^-

Zinc atom anion

²P

K_h

Zn⁺

Zinc atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH

Zinc monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹Σ_g

D_∞h

ZnH₂

Zinc hydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

B^-

Boron atom anion

³P

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al^-

Aluminum atom anion

¹D

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

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 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

AlH₂

aluminum dihydride

²A₁

C_2v

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃^-

boron trihydride anion

²A₂^"

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

AlH₃⁺

aluminum trihydride cation

²E

D_3h

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

C^-

Carbon atom anion

²D

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Titanium atom

³F

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

Methylidyne

⁴Σ^-

C_∞v

100

CH^-

methylidyne anion

³Σ

C_∞v

101

CH⁺

Methylidyne cation

¹Σ

C_∞v

102

SiH

Silylidyne

²Π

C_∞v

103

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

104

GeH

germylidene

²Π

C_∞v

105

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

106

CH₂

Methylene

³B₁

C_2v

107

CH₂

Methylene

³Σ_G

D_∞h

108

CH₂

Methylene

¹A₁

C_2v

109

CH₂^-

methylene anion

²B₁

C_2v

110

CH₂⁺

methylene cation

²A₁

C_2v

111

CH₂⁺

methylene cation

²Π

D_∞h

112

SiH₂^-

silicon dihydride anion

²B₁

C_2v

113

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

114

GeH₂

germylene

¹A₁

C_2v

115

CH₃

Methyl radical

²A₁

D_3h

116

CH₃^-

methyl anion

¹A₁

C_3v

117

CH₃⁺

methyl cation

¹A₁^'

D_3h

118

SiH₃

Silyl radical

²A₁

C_3v

119

SiH₃^-

Silyl anion

¹A₁

C_3v

120

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

121

GeH₃

Germyl radical

²A₁

C_3v

122

GeH₃⁺

germyl cation

¹A₁^'

D_3h

123

CH₄

Methane

¹A₁

T_d

124

CH₄^-

Methane anion

²A₁

T_d

125

CH₄^-

Methane anion

²A₁

C_3v

126

CH₄⁺

Methane cation

²B₁

C_2v

127

CH₄⁺

Methane cation

²T₂

T_d

128

SiH₂D₂

silane-d2

129

SiH₄

Silane

¹A₁

T_d

130

SiH₄⁺

Silane cation

²B₁

C_2v

131

GeH₄

Germane

¹A₁

T_d

132

SiH₅⁺

Silane, protonated

133

Nitrogen atom

⁴S

K_h

134

N^-

Nitrogen atom anion

³S

K_h

135

Phosphorus atom

⁴S

K_h

136

P^-

Phosphorus atom anion

³P

K_h

137

P⁺

Phosphorus atom cation

³P

K_h

138

Vanadium atom

⁴F

K_h

139

V⁺

Vanadium atom cation

⁵D

K_h

140

Arsenic atomic

⁴S

K_h

141

As^-

Arsenic anion

³P

K_h

142

As⁺

Arsenic cation

³P

K_h

143

Imidogen

³Σ^-

C_∞v

144

Imidogen

¹Σ⁺

C_∞v

145

NH^-

Imidogen anion

²Π

C_∞v

146

NH⁺

imidogen cation

²Π

C_∞v

147

phosphorus monohydride

³Σ^-

C_∞v

148

phosphorus monohydride

¹Δ

C_∞v

149

PH^-

phosphorus monohydride anion

²Π

C_∞v

150

PH⁺

phosphorus monohydride cation

²Π

C_∞v

151

AsH

Arsenic monohydride

³Σ

C_∞v

152

ND₂

Amidogen-d2

²B₁

C_2v

153

NH₂

Amino radical

²B₁

C_2v

154

NH₂^-

amino anion

¹A₁

C_2v

155

NH₂⁺

Amino cation

³B₁

C_2v

156

NH₂⁺

Amino cation

¹A₁

C_2v

157

PH₂

Phosphino radical

²B₁

C_2v

158

PH₂^-

Phosphino anion

¹A₁

C_2v

159

PH₂⁺

Phosphino cation

¹A₁

C_2v

160

AsH₂

Arsenic dihydride

²A₁

C_2v

161

ND₃

Ammonia-d3

¹A₁

C_3v

162

NH₃

Ammonia

¹A₁

C_3v

163

NH₃^-

Ammonia anion

²A₁

C_3v

164

NH₃⁺

ammonia cation

²A₂^"

D_3h

165

PH₃

Phosphine

¹A₁

C_3v

166

PH₃⁺

Phosphine cation

²A₁

C_3v

167

AsH₃

Arsine

¹A₁

C_3v

168

AsH₃⁺

Arsine cation

²A₁

C_3v

169

AsH₄⁺

Arsonium

170

NH₄

Ammonium radical

171

NH₄⁺

ammonium cation

¹A₁

T_d

172

PH₄

Phosphoranyl radical

173

PH₄⁺

phosphonium cation

174

Oxygen atom

³S

K_h

175

O^-

Oxygen atom anion

²P

K_h

176

Sulfur atom

³P

K_h

177

Sulfur atom

178

S^-

Sulfur atom anion

²P

K_h

179

Selenium atom

³P

K_h

180

Se^-

Selenium atom anion

²P

K_h

181

Se⁺

Selenium atom cation

⁴S

K_h

182

Hydroxyl-d

²Π

C_∞v

183

Hydroxyl radical

²Π

C_∞v

184

OH^-

hydroxide anion

¹Σ

C_∞v

185

OH⁺

hydoxyl cation

³Σ

C_∞v

186

OH⁺

hydoxyl cation

³Π

C_∞v

187

OH⁺

hydoxyl cation

¹Σ

C_∞v

188

Mercapto-d

²Π

C_∞v

189

Mercapto radical

²Π

C_∞v

190

HS^-

mercapto anion

¹Σ

C_∞v

191

HS⁺

sulfur monohydride cation

³Σ

C_∞v

192

CrH

Chromium hydride

⁶Σ

C_∞v

193

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

194

HSe

Selenium monohydride

²Π

C_∞v

195

HSe^-

selenium monohydride anion

¹Σ

C_∞v

196

HSe⁺

selenium monohydride cation

³Σ

C_∞v

197

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

198

D₂O

Deuterium oxide

¹A₁

C_2v

199

H₂O

Water

¹A₁

C_2v

200

H₂O^-

water anion

²A₁

C_2v

201

H₂O^-

water anion

²A^'

C_s

202

H₂O⁺

water cation

²B₁

C_2v

203

HDO

Water-d1

¹A₁

C_2v

204

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

205

H₂S

Hydrogen sulfide

¹A₁

C_2v

206

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

207

H₂Se

Hydrogen selenide

¹A₁

C_2v

208

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

209

H₃O⁺

hydronium cation

¹A₁

C_3v

210

H₃S⁺

Sulfonium cation

¹A₁

C_3v

211

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

212

Fluorine atom

²P

K_h

213

F^-

Fluorine atom anion

¹S

K_h

214

F⁺

Fluorine atom cation

³S

K_h

215

F⁺

Fluorine atom cation

¹D

K_h

216

Chlorine atom

²P

K_h

217

Cl^-

Chlorine atom anion

¹S

K_h

218

Cl⁺

Chlorine atom cation

³P

K_h

219

Cl⁺

Chlorine atom cation

¹D

K_h

220

Bromine atom

²P

K_h

221

Br^-

Bromine atom anion

¹S

K_h

222

Br⁺

Bromine atom cation

³P

K_h

223

Hydrofluoric acid-d

¹Σ

C_∞v

224

Hydrogen fluoride

¹Σ

C_∞v

225

HF^-

hydrogen fluoride anion

²Σ

C_∞v

226

HF⁺

hydrogen fluoride cation

²Π

C_∞v

227

DCl

Hydrochloric acid-d

¹Σ

C_∞v

228

HCl

Hydrogen chloride

¹Σ

C_∞v

229

HCl^-

hydrogen chloride anion

²Σ

C_∞v

230

HCl⁺

hydrogen chloride cation

²Π

C_∞v

231

HBr

hydrogen bromide

¹Σ

C_∞v

232

HBr^-

hydrogen bromide anion

²Σ

C_∞v

233

HBr⁺

hydrogen bromide cation

²Π

C_∞v

234

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

235

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

236

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

237

Neon atom

¹S

K_h

238

Neon atom

239

Ne^-

Neon atom anion

²S

K_h

240

Ar^-

Argon atom anion

²S

K_h

241

Ar⁺

Argon atom cation

²P

K_h

242

Krypton atom

¹S

K_h

243

Kr⁺

Krypton cation

²P

K_h

244

HeLi⁺

Helium Lithium cation

245

NeH

neon hydrogen

²Σ

C_∞v

246

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

247

ArH⁺

Argon hydride cation

¹Σ

C_∞v

248

KrH⁺

Protonated Krypton

¹Σ

C_∞v

249

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

250

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

251

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

252

NaLi

lithium sodium

¹Σ

C_∞v

253

NaLi^-

lithium sodium anion

²Σ

C_∞v

254

NaLi⁺

lithium sodium cation

²Σ

C_∞v

255

Na₂

Sodium diatomic

¹Σ_g

D_∞h

256

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

257

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

258

Cu₂

Copper diatomic

¹Σ_g

D_∞h

259

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

260

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

261

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

262

BeMg

Beryllium Magnesium

¹Σ

C_∞v

263

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

264

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

265

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

266

LiB

Lithium boride

³Π

C_∞v

267

LiAl

Lithium Aluminum

268

NaAl

Sodium aluminum

¹Σ

C_∞v

269

BeB

Beryllium monoboride

²Π

C_∞v

270

B₂

Boron diatomic

³Σ_g

D_∞h

271

B₂

Boron diatomic

¹Σ_g

D_∞h

272

B₂

Boron diatomic

⁵Σ_u

D_∞h

273

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

274

B₂⁺

Boron diatomic cation

²Π

D_∞h

275

BAl

Boron Aluminum

³Σ

C_∞v

276

Al₂

Aluminum diatomic

³Σ_g

D_∞h

277

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

278

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

279

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

280

BGa

Boron Gallium

³Σ

C_∞v

281

AlGa

Aluminum Gallium

³Σ

C_∞v

282

AlGa

Aluminum Gallium

¹Σ

C_∞v

283

Ga₂

Gallium diatomic

³P_iu

284

HBBH

Diborane(2)

³Σ_G

D_∞h

285

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

286

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

287

B₂H₆

Diborane

¹A_g

D_2h

288

B₂H₆⁺

Diborane cation

289

Al₂H₆

dialane

¹A_G

D_2h

290

Ga₂H₆

digallane

¹A_G

D_2h

291

BeC

Beryllium Carbide

³Σ^-

C_∞v

292

BeC

Beryllium Carbide

293

CaC

Calcium monocarbide

294

BC^-

boron monocarbide anion

³Π_u

C_∞v

295

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

296

BC⁺

boron monocarbide cation

³Σ

C_∞v

297

BC⁺

boron monocarbide cation

¹Σ

C_∞v

298

AlC

Aluminum carbide

⁴Σ

C_∞v

299

BSi

Boron silicide

⁴Σ

C_∞v

300

BSi

Boron silicide

²Σ

C_∞v

301

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

302

C₂

Carbon diatomic

³Π_u

D_∞h

303

C₂

Carbon diatomic

³Σ_g^-

304

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

305

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

306

SiC

silicon monocarbide

³Σ

C_∞v

307

SiC

silicon monocarbide

¹Σ

C_∞v

308

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

309

SiC⁺

silicon monocarbide cation

²Π

C_∞v

310

Si₂

Silicon diatomic

³Σ_g

D_∞h

311

Si₂

Silicon diatomic

¹Σ_g

D_∞h

312

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

313

Si₂⁺

silcon diatomic cation

²Π

D_∞h

314

GeC

Germanium monocarbide

315

SiGe

Silicon Germanium

316

C₂H

Ethynyl radical

²Σ

C_∞v

317

C₂H^-

Ethynyl anion

¹Σ

C_∞v

318

C₂H⁺

Ethynyl cation

³Π

C_∞v

319

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

320

ZnCH₂

Zinc methylene

³B₁

C_2v

321

ZnCH₂

Zinc methylene

¹A₁

C_2v

322

ZnCH₂

Zinc methylene

¹A^'

C_s

323

C₂H₂

Acetylene

¹Σ_g

D_∞h

324

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

325

C₂H₂⁺

acetylene cation

326

H₂CC^-

vinylidene anion

327

HCCH^-

acetylene anion

328

HCCH^-

acetylene anion

329

Si₂H₂

disilyne

330

Si₂H₂

disilyne

331

Si₂H₂

disilyne

332

Si₂H₂

disilyne

333

CH₃Li

methyl lithium

¹A₁

C_3v

334

CuCH₃

monomethyl copper

¹A₁

C_3v

335

ZnCH₃

Zinc monomethyl

²A₁

C_3v

336

CH₂BH

methyleneborane

¹A₁

C_2v

337

C₂H₃

vinyl

²A^'

C_s

338

C₂H₃^-

vinyl anion

¹A^'

C_s

339

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

340

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

341

C₂H₄

Ethylene

¹A_g

D_2h

342

C₂H₄^-

Ethylene anion

²B_2g

D_2h

343

C₂H₄^-

Ethylene anion

²A_g

C_2h

344

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

345

C₂H₄⁺

Ethylene cation

²B₃

D₂

346

CH₃CH

methylmethylene

³A^"

C_s

347

CH₂SiH₂

silaethylene

¹A₁

C_2v

348

Si₂H₄

Disilene

349

Si₂H₄

Disilene

350

Si₂H₄

Disilene

351

CH₃BH₂

methylborane

¹A^'

C_s

352

C₂H₅

Ethyl radical

²A^'

C_s

353

C₂H₅^-

Ethyl anion

¹A^'

C_s

354

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

355

C₂H₅⁺

Ethyl cation

¹A^'

C_s

356

C₂H₆

Ethane

¹A_1g

D_3d

357

C₂H₆⁺

ethane cation

²A_g

C_i

358

CH₃SiH₃

methyl silane

¹A₁

C₃

359

Si₂H₆

disilane

¹E_u

D_3d

360

GeH₃CH₃

methyl germane

¹A₁

C_3v

361

LiN

Lithium Nitride

³Σ

C_∞v

362

LiN

Lithium Nitride

¹Σ

C_∞v

363

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

364

LiP

Lithium monophosphide

365

LiP

Lithium monophosphide

366

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

367

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

368

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

369

MgN

Magnesium Nitride

370

MgN

Magnesium Nitride

371

BN^-

boron nitride anion

²Σ

C_∞v

372

AlN^-

aluminum mononitride anion

²Σ

C_∞v

373

AlN⁺

aluminum mononitride cation

²Π

C_∞v

374

Boron monophosphide

³Π

C_∞v

375

Boron monophosphide

¹Σ

C_∞v

376

AlP

Aluminum monophosphide

³Σ

C_∞v

377

AlP

Aluminum monophosphide

³Π

C_∞v

378

AlP

Aluminum monophosphide

¹Σ

C_∞v

379

GaP

Gallium monophosphide

³Σ

C_∞v

380

GaP

Gallium monophosphide

¹Σ

C_∞v

381

GaAs

Gallium arsenide

³Π

382

GaAs

Gallium arsenide

¹Σ

383

boron nitride

³Π

C_∞v

384

boron nitride

¹Σ

C_∞v

385

BN⁺

boron nitride cation

²Π

C_∞v

386

AlN

Aluminum nitride

³Π_i

C_∞v

387

AlN

Aluminum nitride

¹Σ

C_∞v

388

Cyano radical

²Σ

C_∞v

389

CN^-

cyanide anion

¹Σ

C_∞v

390

CN⁺

Cyano cation

¹Σ

C_∞v

391

Carbon monophosphide

²Σ

C_∞v

392

CP^-

carbon monophosphide anion

¹Σ

C_∞v

393

CP⁺

carbon monophosphide cation

³Σ

C_∞v

394

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

395

SiN

Silicon nitride

²Σ

C_∞v

396

SiN^-

silicon mononitride anion

¹Σ

C_∞v

397

SiN⁺

silicon mononitride cation

³Π

C_∞v

398

SiP

Silicon monophosphide

²Π

C_∞v

399

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

400

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

401

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

402

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

403

N₂

Nitrogen diatomic

404

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

405

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

406

Phosphorus mononitride

¹Σ

C_∞v

407

PN^-

phosphorus nitride anion

²Π

C_∞v

408

PN⁺

phosphorus nitride cation

²Π

C_∞v

409

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

410

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

411

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

412

As₂

Arsenic diatomic

¹Σ_g

D_∞h

413

HNB

hydrogen nitrogen boron

²Σ

C_∞v

414

HNC

hydrogen isocyanide

¹Σ

C_∞v

415

HCN

Hydrogen cyanide

¹Σ

C_∞v

416

HCN^-

Hydrogen cyanide anion

²A^'

C_s

417

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

418

HNC⁺

hydrogen isocyanide cation

419

HCP

Phosphaethyne

¹Σ

C_∞v

420

HCP⁺

Phosphaethyne cation

421

NNH

Dinitrogen monohydride

²A^'

C_s

422

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

423

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

424

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

425

LiNH₂

lithium amide

426

HBNH

Boranimine

¹Σ

C_∞v

427

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

428

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

429

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

430

H₂NN

Isodiazene

431

N₂H₂

(E)-diazene

¹A_g

C_2h

432

N₂H₂

(Z)-Diazene

¹A₁

C_2v

433

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

434

CH₂NH

Methanimine

¹A^'

C_s

435

CH₂NH⁺

Methanimine cation

436

CHNH₂

aminomethylene

437

CHNH₂⁺

Aminocarbene cation

438

CH₂PH

Phosphaethene

¹A^'

C_s

439

BH₂NH₂

Boranamine

440

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

441

N₂H₄

Hydrazine

¹A

C₂

442

N₂H₄⁺

hydrazine cation

²A_G

C_2h

443

P₂H₄

Diphosphine

¹A

C₂

444

CH₃NH₂

methyl amine

¹A^'

C_s

445

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

446

CH₃PH₂

Methyl phosphine

¹A^'

C_s

447

SiH₃NH₂

Silane, amino

448

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

449

BH₃PH₃

borane phosphine

450

BH₃NH₃

borane ammonia

¹A₁

C_3v

451

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

452

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

453

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

454

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

455

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

456

N₂H₇⁺

ammonia ammonium dimer

457

LiO

lithium oxide

²Σ

C_∞v

458

LiO^-

lithium oxide anion

¹Σ

C_∞v

459

LiO^-

lithium oxide anion

³Σ

C_∞v

460

LiO⁺

lithium oxide cation

³Σ

C_∞v

461

LiO⁺

lithium oxide cation

¹Σ

C_∞v

462

LiS

Lithium monosulfide

²Π

C_∞v

463

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

464

NaO

sodium monoxide

²Σ

C_∞v

465

NaO^-

sodium oxide anion

¹Σ

C_∞v

466

NaO⁺

sodium oxide cation

³Σ

C_∞v

467

NaS

Sodium sulfide

²Π

C_∞v

468

CuO

Copper Monoxide

²Π

C_∞v

469

LiSe

Lithium monoselenide

470

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

471

BeS

beryllium sulfide

¹Σ

C_∞v

472

MgO

magnesium oxide

¹Σ⁺

C_∞v

473

MgO^-

magnesium oxide anion

²Σ

C_∞v

474

MgO⁺

magnesium oxide cation

²Π

C_∞v

475

CaO

Calcium monoxide

¹Σ

C_∞v

476

MgS

magnesium sulfide

¹Σ

C_∞v

477

MgS^-

magnesium sulfide anion

²Σ

C_∞v

478

MgS⁺

magnesium sulfide cation

²Π

C_∞v

479

CaS

Calcium sulfide

¹Σ

C_∞v

480

ZnO

zinc monoxide

¹Σ

C_∞v

481

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

482

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

483

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

484

boron monoxide

²Σ

C_∞v

485

BO^-

boron monoxide anion

¹Σ

C_∞v

486

AlO

Aluminum monoxide

²Σ

C_∞v

487

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

488

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

489

boron sulfide

²Σ

C_∞v

490

BS^-

boron monosulfide anion

¹Σ

C_∞v

491

BS⁺

boron monosulfide cation

¹Σ

C_∞v

492

AlS

Aluminum sulfide

²Σ

C_∞v

493

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

494

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

495

ScO

Scandium monoxide

²Σ

C_∞v

496

GaO

Gallium monoxide

²Σ

C_∞v

497

GaS

Gallium monosulfide

498

BO⁺

boron monoxide cation

¹Σ

C_∞v

499

Carbon monoxide

¹Σ

C_∞v

500

CO^-

carbon monoxide anion

²Π

C_∞v

501

CO⁺

carbon monoxide cation

²Σ

C_∞v

502

carbon monosulfide

¹Σ

C_∞v

503

CS^-

carbon monosulfide anion

²Π

C_∞v

504

CS⁺

carbon monosulfide cation

²Σ

C_∞v

505

SiO

Silicon monoxide

¹Σ

C_∞v

506

SiO^-

silicon monoxide anion

²Π

C_∞v

507

SiO⁺

silicon monoxide cation

²Σ

C_∞v

508

SiS

silicon monosulfide

¹Σ

C_∞v

509

SiS^-

silicon monosulfide anion

²Π

C_∞v

510

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

511

TiO

Titanium monoxide

³Δ

C_∞v

512

CSe

Carbon monoselenide

¹Σ

C_∞v

513

CSe^-

Carbon monoselenide anion

²Π

C_∞v

514

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

515

GeO

Germanium monoxide

¹Σ

C_∞v

516

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

517

GeS

Germanium monosulfide

¹Σ

C_∞v

518

SiSe

Silicon Monoselenide

519

SiSe⁺

Silicon Monoselenide cation

520

GeSe

Germanium monoselenide

521

Nitric oxide

²Π

C_∞v

522

NO^-

nitric oxide anion

³Σ

C_∞v

523

NO^-

nitric oxide anion

¹Δ

C_∞v

524

NO⁺

nitric oxide cation

¹Σ

C_∞v

525

Mononitrogen monosulfide

²Π

C_∞v

526

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

527

Phosphorus monoxide

²Π

C_∞v

528

PO^-

phosphorus monoxide anion

³Σ

C_∞v

529

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

530

phosphorus sulfide

²Σ

C_∞v

531

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

532

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

533

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

534

Vanadium monoxide

⁴Σ^-

535

AsO

Arsenic monoxide

²Π

C_∞v

536

NSe

Nitrogen monoselenide

²Π

C_∞v

537

AsS

Arsenic monosulfide

²Π

C_∞v

538

PSe

Phosphorus monoselenide

²Π

C_∞v

539

AsSe

Arsenic monoselenide

²Π

C_∞v

540

O₂

Oxygen diatomic

³Σ_g

D_∞h

541

O₂^-

oxygen diatomic anion

²Π

D_∞h

542

O₂^--

dioxygen dianion

543

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

544

Sulfur monoxide

³Σ

C_∞v

545

Sulfur monoxide

¹Σ

C_∞v

546

SO^-

sulfur monoxide anion

²Π

C_∞v

547

SO⁺

sulfur monoxide cation

²Π

C_∞v

548

S₂

Sulfur diatomic

³Σ_g

D_∞h

549

S₂

Sulfur diatomic

¹Σ

D_∞h

550

S₂^-

sulfur diatomic anion

²Π

D_∞h

551

S₂⁺

sulfur diatomic cation

²Π

D_∞h

552

SeO

Selenium monoxide

³Σ

C_∞v

553

SeO

Selenium monoxide

¹?

C_∞v

554

SeO^-

selenium monoxide anion

²Π

C_∞v

555

SeO⁺

selenium monoxide cation

²Π

C_∞v

556

SeS

Selenium monosulfide

³Σ

C_∞v

557

SeS^-

selenium monosulfide anion

²Π

C_∞v

558

SeS⁺

selenium monosulfide cation

²Π

C_∞v

559

Se₂

Selenium diatomic

³Σ_g

D_∞h

560

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

561

Se₂^-

selenium diatomic anion

²Π

D_∞h

562

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

563

LiOH

lithium hydroxide

¹Σ

C_∞v

564

NaOH

sodium hydroxide

¹Σ

C_∞v

565

BeOH

beryllium monohydroxide

²A^'

C_s

566

BeOH

beryllium monohydroxide

²Σ

C_∞v

567

MgOH

magnesium hydroxide

²A^'

C_s

568

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

569

HBO

Boron hydride oxide

¹Σ

C_∞v

570

HBS

hydrogen boron sulfide

¹Σ

C_∞v

571

COH

Hydroxymethylidyne

572

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

573

HCO

Formyl radical

²A^'

C_s

574

HCO^-

formyl anion

¹A^'

C_s

575

HCO⁺

Formyl cation

¹Σ

C_∞v

576

HCS

Thioformyl radical

²A^'

C_s

577

HCS^-

Thioformyl anion

¹A^'

C_s

578

HCS^-

Thioformyl anion

³A^"

C_s

579

HCS⁺

Thioformyl cation

¹Σ

C_∞v

580

HNO

Nitrosyl hydride

¹A^'

C_s

581

HNO^-

Nitrosyl hydride anion

²A^"

C_s

582

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

583

NOH

Hydroxyimidogen

³A^"

C_s

584

NOH⁺

O-protonated nitric oxide

²A^'

C_s

585

HNS

Sulfur imide

¹A^'

C_s

586

HO₂

Hydroperoxy radical

²A^"

C_s

587

HO₂^-

Hydroperoxy anion

¹A^'

C_s

588

HO₂⁺

Hydroperoxy cation

³A^"

C_s

589

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

590

HSO⁺

Sulfur Monoxide, S-protonated

591

SOH

Sulfur Hydroxide

592

SOH⁺

Sulfur Monoxide, protonated

593

H₂CO

Formaldehyde

¹A₁

C_2v

594

H₂CO^-

formaldehyde anion

²A^'

C_s

595

H₂CO^-

formaldehyde anion

596

H₂CO⁺

formaldehyde cation

²B₂

C_2v

597

H₂CS

Thioformaldehyde

¹A₁

C_2v

598

H₂CS^-

thioformaldehyde anion

599

H₂CS^-

thioformaldehyde anion

600

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

601

H₂CSe

Selenoformaldehyde

602

H₂NO

nitroxide

²B₁

C_2v

603

H₂NO

nitroxide

²A^'

C_s

604

H₂O₂

Hydrogen peroxide

¹A

C₂

605

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

606

H₂OO

water oxide

607

HOSH

hydrogen thioperoxide

608

H₂S₂

Disulfane

¹A

C₂

609

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

610

H₂Se₂

hydrogen diselenide

611

CH₂OH

Hydroxymethyl radical

²A

C₁

612

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

613

CH₃O

Methoxy radical

²A^'

C₁

614

CH₃O^-

methoxy anion

¹A₁

C_3v

615

CH₃O⁺

Methoxy cation

³A₁

C_3v

616

CH₃S

thiomethoxy

²A^'

C_3v

617

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

618

NH₂OH

hydroxylamine

¹A^'

C_s

619

NH₂OH⁺

Hydroxylamine cation

620

NH₂SH

Thiohydroxylamine

621

NH₂SH

Thiohydroxylamine

622

NH₃S

sulfidoazane

623

CH₃OH

Methyl alcohol

¹A^'

C_s

624

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

625

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

626

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

627

CH₃SH

Methanethiol

¹A^'

C_s

628

CH₃SH⁺

Methanethiol cation

²A^"

C_s

629

SiH₃OH

silanol

630

CH₃SeH

Methane selenol

¹A^'

C_s

631

NH₂OH₂⁺

protonated hydroxylamine

632

NH₃OH⁺

N-protonated hydroxylamine

633

H₂OH₂O

water dimer

¹A^'

C_s

634

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

635

H₂ONH₃

Water Ammonia Dimer

¹A^'

C₁

636

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

637

LiF

lithium fluoride

¹Σ

C_∞v

638

LiCl

lithium chloride

¹Σ

C_∞v

639

LiCl^-

lithium chloride anion

²Σ

C_∞v

640

LiCl⁺

lithium chloride cation

²Π

C_∞v

641

NaF

sodium fluoride

¹Σ

C_∞v

642

NaF^-

sodium fluoride anion

²Σ

C_∞v

643

NaF⁺

sodium fluoride cation

²Σ

C_∞v

644

NaCl

Sodium Chloride

¹Σ

C_∞v

645

NaCl^-

sodium chloride anion

²Σ

C_∞v

646

NaCl⁺

sodium chloride cation

²Π

C_∞v

647

CuF

Copper monofluoride

¹Σ

C_∞v

648

LiBr

Lithium Bromide

¹Σ

C_∞v

649

LiBr^-

lithium bromide anion

²Σ

C_∞v

650

LiBr⁺

lithium bromide cation

²Π

C_∞v

651

CuCl

Copper monochloride

¹Σ

C_∞v

652

NaBr

Sodium Bromide

¹Σ

C_∞v

653

NaBr^-

sodium bromide anion

²Σ

C_∞v

654

NaBr⁺

sodium bromide cation

²Π

C_∞v

655

LiF^-

lithium fluoride anion

²Σ

C_∞v

656

LiF⁺

lithium fluoride cation

²Π

C_∞v

657

BeF

Beryllium monofluoride

²Σ

C_∞v

658

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

659

BeCl

beryllium monochloride

²Σ

C_∞v

660

MgF

Magnesium monofluoride

²Σ

C_∞v

661

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

662

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

663

CaF

Calcium monofluoride

²Σ

C_∞v

664

MgCl

magnesium monochloride

²Σ

C_∞v

665

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

666

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

667

CaCl

calcium monochloride

²Σ

C_∞v

668

TiCl

Titanium Monochloride

⁴Σ

C_∞v

669

ZnF

Zinc monofluoride

²Σ

C_∞v

670

ZnF^-

Zinc monofluoride anion

¹Σ

C_∞v

671

ZnCl

Zinc monochloride

²Σ

C_∞v

672

CaBr

Calcium monobromide

673

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

674

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

675

Boron monofluoride

¹Σ

C_∞v

676

BF^-

Boron monofluoride anion

²Π

C_∞v

677

BF⁺

Boron monofluoride cation

²Σ

C_∞v

678

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

679

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

680

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

681

BCl

boron monochloride

¹Σ

C_∞v

682

BCl^-

boron monochloride anion

²Π

C_∞v

683

BCl⁺

boron monochloride cation

²Σ

C_∞v

684

AlCl

Aluminum monochloride

¹Σ

C_∞v

685

AlCl^-

aluminum monochloride anion

²Π

C_∞v

686

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

687

ScF

Scandium monofluoride

¹Σ

C_∞v

688

GaF

Gallium monofluoride

¹Σ

C_∞v

689

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

690

AlBr

Aluminum monobromide

691

GaCl

Gallium monochloride

¹Σ_G

C_∞v

692

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

693

GaBr

Gallium monobromide

694

Fluoromethylidyne

²Π

C_∞v

695

CF^-

carbon monofluoride anion

³Σ

C_∞v

696

CF^-

carbon monofluoride anion

¹Σ

C_∞v

697

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

698

CCl

carbon monochloride

²Π

C_∞v

699

CCl^-

carbon monochloride anion

³Σ

C_∞v

700

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

701

SiF

silicon monofluoride

²Π

C_∞v

702

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

703

SiCl

Clorosilylidyne

²Π

C_∞v

704

SiCl^-

silicon monochloride anion

³Σ

C_∞v

705

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

706

CBr

Carbon monobromide

²Π

C_∞v

707

GeF

Germanium monofluoride

²Π

C_∞v

708

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

709

GeCl

Germanium monochloride

²Π

C_∞v

710

GeCl⁺

Germanium monochloride cation

711

SiBr

Silicon monobromide

²Π

C_∞v

712

SiBr⁺

Silicon monobromide cation

713

nitrogen fluoride

³Σ

C_∞v

714

nitrogen fluoride

¹Σ

C_∞v

715

NF^-

nitrogen monofluorine anion

²Π

C_∞v

716

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

717

NCl

nitrogen monochloride

³Σ

C_∞v

718

NCl

nitrogen monochloride

¹Σ

C_∞v

719

NCl^-

nitrogen monochloride anion

²Π

C_∞v

720

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

721

phosphorus monofluoride

³Σ

C_∞v

722

phosphorus monofluoride

¹Δ

C_∞v

723

PF^-

phosphorus monofluoride anion

²Π

C_∞v

724

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

725

PCl

phosphorus chloride

³Σ

C_∞v

726

PCl

phosphorus chloride

¹Σ

C_∞v

727

PCl^-

phosphorus monochloride anion

²Π

C_∞v

728

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

729

AsF

Arsenic monofluoride

³Σ

C_∞v

730

AsCl

Arsenic monochloride

³Σ

C_∞v

731

PBr

Phosphorus monobromide

732

Oxygen monofluoride

²Π

C_∞v

733

FO^-

flourine oxide anion

¹Σ

C_∞v

734

FO⁺

fluorine monoxide cation

³Σ

C_∞v

735

ClO

Monochlorine monoxide

²Π

C_∞v

736

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

737

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

738

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

739

Monosulfur monofluoride

²Π

C_∞v

740

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

741

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

742

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

743

SCl

sulfur monochloride

²Π

C_∞v

744

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

745

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

746

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

747

BrO

Bromine monoxide

²Π

C_∞v

748

BrO⁺

Bromine monoxide cation

749

SeF

Selenium monofluoride

²Π

C_∞v

750

SBr

Sulfur monobromide radical

751

SBr⁺

Sulfur monobromide cation

752

SeCl

Selenium monochloride

²Π

C_∞v

753

SeBr

Selenium monobromide

754

BrCl

Bromine monochloride

¹Σ

C_∞v

755

F₂

Fluorine diatomic

¹Σ_g

D_∞h

756

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

757

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

758

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

759

ClF^-

clorine monofluoride anion

²Σ

C_∞v

760

ClF⁺

clorine monofluoride cation

²Π

C_∞v

761

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

762

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

763

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

764

BrF

Bromine monofluoride

¹Σ

C_∞v

765

BrF^-

bromine fluoride anion

²Σ

C_∞v

766

BrF⁺

bromine fluoride cation

²Π

C_∞v

767

BrCl^-

bromine chloride anion

²Σ

C_∞v

768

BrCl⁺

bromine chloride cation

²Π

C_∞v

769

Br₂

Bromine diatomic

¹Σ_g

D_∞h

770

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

771

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

772

HCF

Fluoromethylene

¹A^'

C_s

773

HCF

Fluoromethylene

³A^"

C_s

774

HSiF

fluorosilylene

775

HSiCl

Chlorosilylene

776

HSiBr

monobromosilylene

777

HOF

Hypofluorous acid

¹A^'

C_s

778

DOCl

Hypochlorous acid-d

¹A^'

C_s

779

HOCl

hypochlorous acid

¹A^'

C_s

780

HOCl⁺

hypochlorous acid cation

781

HOBr

Hypobromous acid

¹A^'

C_s

782

F₂H⁺

Fluorine, protonated

¹A^'

C_s

783

ClFH⁺

Chlorine fluoride, F-protonated

784

FClH⁺

Chlorine fluoride, Cl-protonated

785

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

786

CH₂Br

bromomethyl radical

787

CH₂F

fluoromethyl radical

²A

C_s

788

CH₂F⁺

fluoromethyl cation

789

CH₂Cl⁺

chloromethyl cation

790

CH₂Cl

chloromethyl radical

²A^'

C_s

791

CH₂Cl

chloromethyl radical

²B₁

C_2v

792

NH₂F

monofluoroamine

¹A^'

C_s

793

NH₂Cl

chloramine

¹A^'

C_s

794

H₂F₂

Hydrogen fluoride dimer

¹A_g

C_s

795

CH₃F⁺

methyl fluoride cation

796

CD₃F

methylfluoride-d3

¹A₁

C_3v

797

CH₃F

Methyl fluoride

¹A₁

C_3v

798

CH₃Cl

Methyl chloride

¹A₁

C_3v

799

CH₃Cl⁺

Methyl chloride cation

800

SiH₃F

monofluorosilane

¹A₁

C_3v

801

SiH₃Cl

chlorosilane

¹A₁

C₁

802

CH₃Br

methyl bromide

¹A₁

C_3v

803

GeH₃F

monofluorogermane

804

GeH₃Cl

monochlorogermane

805

SiH₃Br

bromosilane

¹A₁

C_3v

806

NH₃Cl⁺

protonated monochloroammonia

807

CH₃ClH⁺

methyl chloride, protonated

808

NH₄Cl

Ammonium chloride

809

LiNe⁺

Lithium Neon cation

810

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

811

Ar₂

Argon diatomic

¹S_g

D_∞h

812

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

813

Li₃

Lithium trimer

²B₂

C_2v

814

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

815

C₃

carbon trimer

¹Σ_g

D_∞h

816

C₃

carbon trimer

¹A₁

C_2v

817

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

818

SiC₂

Silicon dicarbide

819

C₃H₃

cyclopropenyl radical

²A^'

C_s

820

C₃H₃

Propargyl radical

²B₁

C_s

821

C₃H₃^-

Propargyl anion

¹A^'

C_s

822

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

823

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

824

C₃H₄

cyclopropene

¹A₁

C_2v

825

CH₂CCH₂

allene

¹A₁

D_2d

826

CH₃CCH

propyne

¹A^'

C_3v

827

C₃H₅

Allyl radical

²A₂

C_2v

828

C₃H₅

Allyl radical

²A^"

C_s

829

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

830

C₃H₆

Cyclopropane

¹A₁^'

D_3h

831

CH₂CHCH₃

Propene

¹A^'

C_s

832

C₃H₇

n-Propyl radical

²A^"

C₁

833

C₃H₇⁺

cyclopropane, protonated

834

CH₃CHCH₃

Isopropyl radical

²A

C₂

835

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

836

C₃H₈

Propane

¹A₁

C_2v

837

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

838

Si₃H₈

trisilane

839

LiCN

lithium cyanide

¹Σ

C*V LiCN

840

LiCN

lithium cyanide

¹A^'

C_s

841

LiCN

lithium cyanide

¹Σ

C*V LiNC

842

NaCN

Sodium Cyanide

¹Σ

C_∞v

843

NaCN

Sodium Cyanide

¹A

C_s

844

NaCN

Sodium Cyanide

¹Σ

C_∞v

845

ZnCN

Zinc monocyanide

²Σ

C_∞v

846

ZnNC

Zinc isocyanide

²Σ

C_∞v

847

AlCN

Aluminum monocyanide

848

AlNC

Aluminum isocyanide

849

CNN

Diazocarbene

850

N₃

azide radical

²Π_g

D_∞h

851

N₃^-

azide anion

¹Σ_G

D_∞h

852

N₃⁺

azide cation

³Σ_g

D_∞h

853

N₃⁺

azide cation

³Σ

C_∞v

854

HCCN

cyanomethylene

³A^"

C_s

855

HCCN

cyanomethylene

³Σ

C_∞v

856

HCCN

cyanomethylene

857

HN₃

hydrogen azide

¹A^'

C_s

858

HN₃⁺

Hydrazoic acid cation

859

HNCNH

diiminomethane

¹A

C₂

860

CH₂N₂

diazirine

¹A₁

C_2v

861

CH₂NN

diazomethane

¹A₁

C_2v

862

NH₂CN

cyanamide

¹A^'

C_s

863

NH₂CN

cyanamide

¹A₁

C_2v

864

HNNNH⁺

1,2-Triazadienium

865

NH₂NN⁺

hydrazoic acid, protonated

866

CH₃CN

Acetonitrile

¹A₁

C_3v

867

CH₃CN^-

acetonitrile anion

²E

C_3v

868

CH₃CN^-

acetonitrile anion

²A^'

C_s

869

CH₃NC

methyl isocyanide

¹A₁

C_3v

870

CHNCH₂

2H-Azirine

871

CHNHCH

1H-Azirine

872

H₂CCNH

Ethenimine

873

H₂CNCH

methyleneaminomethylene

874

HCCNH₂

Ethynamine

875

HCNCH₂⁺

2H-Azirine cation

876

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

877

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

878

NH₂CNH⁺

cyanamide, cn protonated

879

NH₃CN⁺

cyanamide, amine protonated

880

CH₂CHNH

vinylazine

²A^"

CS cis

881

CH₂CHNH

vinylazine

²A^"

CS trans

882

NHCHNH₂

aminomethanimine

¹A

C₁

883

C₂H₅N

Aziridine

¹A^'

C₁

884

CH₂CHNH₂

aminoethene

¹A

C₁

885

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

886

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

887

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

888

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

889

CH₃CH₂NH₂

Ethylamine

890

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

891

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

892

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

893

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

894

Li₂O

dilithium oxide

¹Σ_g

D_∞h

895

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

896

Li₂S

dilithium sulfide

¹A₁

C_2v

897

Na₂O

disodium monoxide

¹Σ_g

Linear

898

Na₂O

disodium monoxide

¹A₁

C_2v

899

Na₂S

Sodium sulfide

900

Na₂S

Sodium sulfide

901

LiO₂

Lithium dioxide

902

NaO₂

Sodium superoxide

903

CCO

Dicarbon monoxide

³Σ

C_∞v

904

CCO

Dicarbon monoxide

¹Π

C_∞v

905

CNO^-

fulminate

¹Σ

C_∞v

906

NCO

isocyanato radical

²Π

C_∞v

907

NCO^-

cyanate

¹Σ

C_∞v

908

SCN

thiocyanato radical

²Π

C_∞v

909

SCN^-

thiocyanide anion

¹Σ

C_∞v

910

BO₂

Boron dioxide

²A^'

D_∞h

911

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

912

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

913

N₂O

Nitrous oxide

¹Σ

C_∞v

914

N₂O^-

Nitrous oxide anion

²A^'

C_s

915

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

916

CO₂

Carbon dioxide

¹Σ_g

D_∞h

917

CO₂^-

Carbon dioxide anion

²A₁

C_2v

918

CO₂^-

Carbon dioxide anion

²Π_u

D_∞h

919

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

920

OCS

Carbonyl sulfide

¹Σ

C_∞v

921

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

922

SiO₂

silicon dioxide

¹Σ_g

D_∞h

923

CS₂

Carbon disulfide

¹Σ_g

D_∞h

924

CS₂^-

Carbon disulfide anion

²A₁

C_2v

925

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

926

TiO₂

Titanium dioxide

¹A₁

C_2v

927

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

928

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

929

OCSe

Carbonyl selenide

¹Σ

C_∞v

930

SCSe

Carbon sulfide selenide

931

CSe₂

Carbon diselenide

¹A₁

D_∞h

932

NO₂

Nitrogen dioxide

²A₁

C_2v

933

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

934

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

935

NSO

sulfinyl amidogen

936

PO₂

Phosphorus dioxide

²A₁

C_2v

937

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

938

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

939

SNO

Nitrogen oxide sulfide

940

O₃

Ozone

¹A₁

C_s

941

O₃^-

Ozone anion

²B₁

C_2v

942

O₃⁺

Ozone cation

²A₁

C_2v

943

SO₂

Sulfur dioxide

¹A₁

C_2v

944

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

945

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

946

SSO

Disulfur monoxide

¹A^'

C_s

947

S₃

Sulfur trimer

¹A₁

C_2v

948

S₃

Sulfur trimer

949

S₃⁺

Sulfur trimer cation

²B₂

C_2v

950

SeO₂

Selenium dioxide

¹A₁

C_2v

951

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

952

HCCO

ketenyl radical

²Π

C_∞v

953

HCCO

ketenyl radical

²A^"

C_s

954

HCNO

fulminic acid

¹Σ

C_∞v

955

HCNO

fulminic acid

¹A^'

C_s

956

HNCO

Isocyanic acid

¹A^'

C_s

957

HOCN

cyanic acid

¹A^'

C_s

958

HNCS

Isothiocyanic acid

959

HNCS

Isothiocyanic acid

960

HSCN

thiocyanic acid

¹A^'

C_s

961

HCO₂^-

formate anion

¹A₁

C_2v

962

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

963

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

964

HOCO

Hydrocarboxyl radical

¹A^'

cis

965

HOCO

Hydrocarboxyl radical

¹A^'

trans

966

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

967

HNO₂

Nitrous acid

¹A^'

C_s

968

HNO₂⁺

nitrous acid cation

²A^'

C_s

969

O₃H⁺

protonated ozone

¹A^'

C_s

970

O₃H⁺

protonated ozone

971

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

972

C₂H₂O

Oxirene

¹A₁

C_2v

973

CH₂CO

Ketene

¹A₁

C_2v

974

CH₂CO⁺

Ketene cation

²B₁

C_2v

975

HCCOH

ethynol

¹A^'

C_s

976

CH₂CS

Thioketene

977

Be(OH)₂

Beryllium hydroxide

978

Be(OH)₂

Beryllium hydroxide

979

NH₂NO

Nitrosamide

¹A

C₁

980

CH₂O₂

Dioxirane

¹A₁

C_2v

981

H₂COO

Dioxymethyl radical

²A^'

C_s

982

H₂COO⁺

dioxymethyl cation

²A^'

C_s

983

HCOOH

Formic acid

¹A^'

C_s

984

HCOOH

Formic acid

985

HSSSH

trisulfane

¹A^'

C_s

986

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

987

BH₃CO

Borane carbonyl

¹A₁

C_3v

988

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

989

CH₂CHO

Vinyloxy radical

²A^"

C_s

990

CH₂COH⁺

ketene, protonated

991

CH₃CO

Acetyl radical

²A^'

C_s

992

CH₃CO^-

Acetyl anion

¹A^'

C_s

993

CH₃CO⁺

acetyl cation

¹A₁

C_3v

994

CH₂NOH

formaldoxime

¹A^'

C_s

995

CH₃NO

nitrosomethane

¹A^'

C_s

996

CHONH₂

formamide

¹A^'

Planar

997

CHONH₂

formamide

¹A

Non-Planar

998

CNOH₃

1,2-oxaziridine

¹A

C₁

999

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1000

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1001

CHSNH₂

thioformamide

1002

NHCHSH

Methanimidothioic acid

1003

CH₂OOH

CH2OOH radical

²A

C₁

1004

CH₃OO

methylperoxy radical

²A^"

C_s

1005

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1006

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1007

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1008

C₂H₄O⁺

ethylene oxide cation

1009

CH₂CHOH

ethenol

¹A^'

C_s

1010

CH₃CHO

Acetaldehyde

¹A^'

C_s

1011

CH₃CHO⁺

acetaldehyde cation

1012

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1013

C₂H₄S

Thiirane

¹A₁

C_2v

1014

CH₂CHSH

Ethenethiol

1015

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1016

NH₂CHOH⁺

Formamide, O-protonated

1017

CH₃OOH

Methyl peroxide

¹A

C₁

1018

CH₃SSH

Hydrogen methyl disulfide

1019

HSCH₂SH

Methanedithiol

1020

H₂OH₂CO

water formaldehyde dimer

¹A

C₁

1021

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1022

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1023

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1024

NH₂CH₂OH

aminomethanol

1025

CH₃CH₂OH

Ethanol

¹A^'

C_s

1026

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1027

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1028

CH₃CH₂SH

ethanethiol

¹A

C₁

1029

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1030

CH₃SCH₃⁺

dimethyl sulfide cation

1031

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1032

CH₃OHH₂O

methanol water dimer

¹A^'

C₁

1033

H₂OCH₃OH

water methanol dimer

¹A

C₁

1034

CuF₂

Copper difluoride

²Π_g

D_∞h

1035

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1036

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1037

FCN

Cyanogen fluoride

¹Σ

C_∞v

1038

ClCN

chlorocyanogen

¹Σ

C_∞v

1039

BrCN

Cyanogen bromide

¹Σ

C_∞v

1040

FBO

Boron monofluoride monoxide

1041

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1042

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1043

BeBr₂

Beryllium bromide

1044

CaBr₂

Calcium dibromide

1045

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1046

FCO

Carbonyl fluoride

²A^'

C_s

1047

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1048

ClCO

carbonyl monochloride

²A^'

C_s

1049

BF₂

Boron difluoride radical

²A₁

C_2v

1050

FNO

Nitrosyl fluoride

¹A^'

C_s

1051

ClNO

Nitrosyl chloride

¹A^'

C_s

1052

FNS

Thionitrosyl fluoride

¹A^'

C_s

1053

FSN

Thiazyl fluoride

¹A^'

C_s

1054

OPCl

Phosphorus oxychloride

1055

BrNO

Nitrosyl bromide

¹A^'

C_s

1056

CF₂

Difluoromethylene

¹A₁

D_∞h

1057

CF₂

Difluoromethylene

³B₁

C_2v

1058

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1059

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1060

CFCl

chlorofluoromethylene

¹A^'

C_s

1061

SiF₂

Silicon difluoride

¹A₁

C_2v

1062

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1063

CCl₂

dichloromethylene

¹A₁

C_2v

1064

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1065

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1066

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1067

GeF₂

Germanium difluoride

¹A₁

C_2v

1068

GeCl₂

Germanium dichloride

¹A₁

C_2v

1069

CBr₂

dibromomethylene

¹A₁

C_2v

1070

CBr₂

dibromomethylene

³B₁

C_2v

1071

FOO

Dioxygen monofluoride radical

²A^"

C_s

1072

FOO⁺

Fluorine dioxide cation

1073

ClOO

chloroperoxy radical

²A^"

C_s

1074

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1075

OClO

Chlorine dioxide

²B₁

D_∞h

1076

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1077

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1078

ClSO

Sulfur chloride oxide

²A^"

C_s

1079

ClS₂

Sulfur chloride

²A^"

C_s

1080

BrOO

Bromine dioxide

1081

OBrO

Bromine dioxide radical

²B₁

C_2v

1082

NF₂

Difluoroamino radical

²B₁

C_2v

1083

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1084

PF₂

Phosphorus difluoride

1085

PF₂⁺

Phosphorus difluoride cation

1086

FClO

chlorosyl fluoride

¹A^'

C_s

1087

F₂O

Difluorine monoxide

¹A₁

C_2v

1088

ClOF

Chlorine hypofluorite

¹A^'

C_s

1089

SF₂

sulfur difluoride

¹A₁

C_2v

1090

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1091

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1092

SCl₂

Sulfur dichloride

¹A₁

C_2v

1093

SeF₂

Selenium difluoride

1094

BrOCl

Bromine hypochlorite

¹A^'

C_s

1095

SeCl₂

Selenium Dichloride

1096

SBr₂

Sulfur dibromide

1097

SeBr₂

Selenium dibromide

1098

BrOBr

Bromine oxide

¹A₁

C_2v

1099

Br₃^-

tribromide anion

1100

SFCl

Sulfur chloride fluoride

1101

HCCF

Fluoroacetylene

¹Σ

C_∞v

1102

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1103

HCCCl

Chloroacetylene

¹Σ

C_∞v

1104

HCCBr

bromoacetylene

¹Σ

C_∞v

1105

HFCO

formyl fluoride

¹A^'

C_s

1106

HFCO⁺

formyl fluoride cation

²A^'

C_s

1107

COHCl

Formyl chloride

¹A^'

C_s

1108

COHBr

Formyl bromide

¹A^'

C_s

1109

BHF₂

Difluoroborane

¹A₁

C_2v

1110

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1111

CHCl₂

dichloromethyl radical

²B₁

C_2v

1112

CHCl₂

dichloromethyl radical

²A^'

C_s

1113

CHF₂

difluoromethyl radical

²A

C_s

1114

CHF₂⁺

difluoromethyl cation

1115

CHFCl

Chlorofluoromethyl radical

1116

CHFCl⁺

Chlorofluoromethyl cation

1117

CHCl₂⁺

dichloromethyl cation

1118

CHBr₂

dibromomethyl radical

1119

HOClO

Chlorous acid

¹A

C₁

1120

HOClO

Chlorous acid

¹A^'

C_s

1121

NHF₂

difluoramine

1122

NHCl₂

dichloroamine

1123

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1124

CH₂FCl

fluorochloromethane

¹A^'

C_s

1125

SiH₂F₂

difluorosilane

1126

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1127

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1128

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1129

CH₂Br₂

dibromomethane

¹A₁

C_2v

1130

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1131

CH₃MgBr

Methyl Magnesium Bromide

1132

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1133

CH₂CHF⁺

fluoroethene cation

²A^"

C_s

1134

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1135

C₂H₃Br

vinyl bromide

¹A^'

C_s

1136

CH₂FOH

fluoromethanol

1137

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1138

CHClCH₃

1-chloroethyl radical

²A

C₁

1139

C₂H₅F

fluoroethane

¹A^'

C_s

1140

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1141

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1142

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1143

C₄

Carbon tetramer

³Σ_g

D_∞h

1144

C₄

Carbon tetramer

1145

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1146

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1147

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1148

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1149

C₄H₄

Tetrahedrane

1150

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1151

C₄H₆

1-Methylcyclopropene

¹A

C₁

1152

C₄H₆

Cyclobutene

¹A₁

C_2v

1153

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1154

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1155

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1156

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1157

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1158

C₄H₈

methylcyclopropane

¹A^'

C_s

1159

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1160

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1161

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1162

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1163

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1164

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1165

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1166

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1167

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1168

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1169

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1170

SiH(CH₃)₃

trimethylsilane

¹A₁

C_3v

1171

Li₃N

trilithium nitride

¹A^'

D_3h

1172

Li₃N

trilithium nitride

¹A₁

C_3v

1173

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1174

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1175

P₄

Phosphorus tetramer

¹A₁

T_d

1176

As₄

Arsenic tetramer

¹A₁

T_d

1177

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1178

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1179

H₂CNCN

cyanamide, methylene

1180

HNCCNH

Ethenediimine

1181

C₃H₃N

acrylonitrile

¹A^'

C_s

1182

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1183

CH₃N₃

methyl azide

¹A^'

C_s

1184

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1185

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1186

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1187

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1188

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1189

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1190

H₂NCHCHNH₂

diaminoethylene

1191

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1192

CH₇N₃

triaminomethane

1193

C₄H₈

cyclobutane

¹A₁

D_2d

1194

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1195

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1196

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1197

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1198

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1199

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1200

N(SiH₃)₃

trisilylamine

1201

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1202

(CH₃)₃NH⁺

protonated trimethyl amine

1203

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1204

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1205

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1206

ONNO

NO dimer

¹A_g

trans C2H

1207

ONNO

NO dimer

¹A₁

cis C2V

1208

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1209

CO₃^--

carbonate

¹A₁^'

D_3h

1210

CS₃^--

Carbonotrithioate

1211

NO₃

Nitrogen trioxide

²A₁^'

all bonds equal

1212

NO₃^-

nitrate anion

¹A₁^'

D_3h

1213

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1214

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1215

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1216

SO₃^--

Sulfate dianion

1217

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1218

S₄

Sulfur tetramer

1219

S₄

Sulfur tetramer

1220

S₄

Sulfur tetramer

1221

HCO₃^-

bicarbonate anion

¹A^'

C_s

1222

HNO₃

Nitric acid

¹A^'

C_s

1223

NH₂NO₂

nitramide

¹A^'

C_s

1224

C₃H₂O

Propadienal

1225

C₃H₂O

Propadienal

1226

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1227

C₂H₂O₂⁺

Ethanedial cation

²A_G

C_2h

1228

H₂SO₃

Sulfurous acid

¹A^'

C_s

1229

C₂H₃NO

Nitrosoethylene

1230

CH₃NCO

methylisocyante

1231

HOCH₂CN

cyanomethanol

1232

CH₃COO^-

acetate anion

¹A^'

eclipsed

1233

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1234

CH₃ONO

Methyl nitrite

¹A^'

C₁

1235

NH₂COOH

Carbamic acid

¹A^'

C_s

1236

NH₂COOH

Carbamic acid

¹A

C₁

1237

H₃BO₃

Boric acid

¹A^'

C_3h

1238

H₃AlO₃

Aluminum hydroxide

1239

C₃H₄O

2-Propyn-1-ol

¹A^'

C_s

1240

C₃H₄O

allenol

¹A^'

C_s

1241

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1242

C₃H₄O

Methylketene

¹A^'

C_s

1243

CH₂CHCHO

Acrolein

¹A^'

C_s

1244

CH₂CHCHO

Acrolein

1245

NH₂CONH₂

Urea

¹A

C₂

1246

NH₂CONH₂

Urea

¹A₁

C_2v

1247

NH₂CONH₂⁺

Urea cation

²A₂

C₂

1248

NH₂CSNH₂

Thiourea

¹A

C₂

1249

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1250

CH₃COOH

Acetic acid

¹A^'

C_s

1251

CH₃OCHO

methyl formate

¹A^'

C_s

1252

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1253

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1254

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1255

H₂OHCOOH

Water formic acid dimer 1

¹A

C₁

1256

H₂OHCOOH

Water formic acid dimer 2

¹A

C₁

1257

HCOOHH₂O

Formic acid water dimer

¹A

C₁

1258

HOCH₂OOH

hydroxy methyl peroxide

¹A

C₁

1259

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1260

CH₂C(OH)NH₂

1-amino vinyl alchohol

1261

CH₃C(OH)=NH

Ethaninidic acid

1262

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1263

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1264

CH₃CONH₂

Acetamide

¹A^'

C₁

1265

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1266

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1267

CH₃CSNH₂

Ethanethioamide

1268

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1269

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1270

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1271

C₃H₅OH

Cyclopropanol

¹A

C₁

1272

C₃H₆O

2-Propen-1-ol

¹A

C₁

1273

C₃H₆O

Acetone enol

¹A^'

C_s

1274

C₃H₆O

Oxetane

¹A₁

C_2v

1275

C₃H₆O

Oxetane

¹A^'

C_s

1276

C₃H₆O

Propylene oxide

¹A

C₁

1277

CH₃CH₂CHO

Propanal

¹A^'

C_s

1278

CH₃COCH₃

Acetone

¹A₁

C_2v

1279

CH₃COCH₃

Acetone

³A^"

C_s

1280

C₃H₆S

Thietane

¹A^'

C_s

1281

C₃H₆S

Thiirane, methyl-

¹A

C₁

1282

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1283

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1284

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1285

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1286

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1287

C₃H₇OH

1-Propanol

¹A^'

C_s

1288

C₃H₇OH

1-Propanol

1289

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1290

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1291

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1292

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1293

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1294

H₂OCH₃OCH₃

water dimethylether dimer

¹A

C₁

1295

Li₂F₂

Lithium fluoride dimer

1296

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1297

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1298

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1299

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1300

FNO₂

Nitryl fluoride

¹A₁

C_2v

1301

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1302

ClNO₂

Nitryl chloride

¹A₁

C_2v

1303

ClONO

chlorine nitrite

¹A^'

CS cis

1304

BrONO

Bromine nitrite

¹A^'

CS cis

1305

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1306

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1307

CF₂O

Carbonic difluoride

¹A₁

C_2v

1308

CF₂O⁺

Carbonic difluoride cation

1309

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1310

CCl₂O

Phosgene

¹A₁

C_2v

1311

COBr₂

Carbonic dibromide

¹A₁

C_2v

1312

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1313

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1314

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1315

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1316

BF₃⁺

boron trifluoride cation

1317

BClF₂

Chlorodifluoroborane

1318

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1319

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1320

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1321

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1322

BCl₃⁺

Boron Trichloride cation

1323

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1324

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1325

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1326

ClO₃^-

chlorate anion

¹A₁

C_3v

1327

CF₃

Trifluoromethyl radical

²A₁

C_3v

1328

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1329

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1330

CF₂Cl

difluorochloromethyl radical

1331

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1332

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1333

CFCl₂

dichlorofluoromethyl radical

1334

CCl₃

Trichloromethyl radical

²A₁

C₃

1335

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1336

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1337

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1338

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1339

CBr₃

tribromomethyl radical

1340

FOOF

Perfluoroperoxide

¹A

C₂

1341

ClO₂F

Chloryl fluoride

¹A^'

C_s

1342

ClOOCl

Dichlorine dioxide

¹A

C₂

1343

FSSF

Difluorodisulfane

¹A

C₂

1344

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1345

SOCl₂

thionyl chloride

¹A^'

C_s

1346

SSCl₂

Thiothionyl chloride

1347

SeOCl₂

selenium oxychloride

¹A^'

C_s

1348

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1349

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1350

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1351

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1352

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1353

NCl₃

nitrogen trichloride

¹A₁

C_3v

1354

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1355

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1356

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1357

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1358

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1359

ClSSCl

Disulfur dichloride

¹A

C₂

1360

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1361

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1362

BrF₃

Bromine trifluoride

¹A₁

C_2v

1363

HClO₃

Chloric Acid

¹A^'

C_s

1364

HClO₃

Chloric Acid

¹A

C₁

1365

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1366

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1367

SiHF₃

trifluorosilane

1368

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1369

CHCl₃

Chloroform

¹A₁

C_3v

1370

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1371

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1372

CHFClBr

fluorochlorobromomethane

¹A

C₁

1373

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1374

CHBr₂F

dibromofluoromethane

1375

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1376

CHBr₃

bromoform

¹A₁

C_3v

1377

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1378

AsF₃H⁺

Arsenic trifluoride, protonated

1379

C₂H₂F₂

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

¹A_g

C_2h

1380

C₂H₂F₂

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

¹A₁

C_2v

1381

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1382

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1383

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1384

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1385

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1386

CHClCHCl

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

¹A_g

C_2h

1387

CHClCHCl

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

¹A₁

C_2v

1388

CHBrCHBr

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

1389

CHBrCHBr

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

1390

CH₃COF

Acetyl fluoride

¹A^'

NULL

1391

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1392

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1393

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1394

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1395

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1396

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1397

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1398

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1399

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1400

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1401

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1402

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1403

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1404

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1405

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1406

CH₂CHCH₂F

Allyl Fluoride

1407

CH₂CHCH₂F

Allyl Fluoride

1408

CH₃CHCHF

trans-1-Fluoro-1-propene

1409

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1410

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1411

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1412

CH₂FCH₂OH

2-fluoroethanol

1413

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1414

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1415

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1416

CH₂FCH₂CH₃

1-Fluoropropane

1417

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1418

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1419

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1420

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1421

B₅H₉

pentaborane9

1422

C₅H₄

pentatetraene

1423

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1424

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1425

C₅H₆

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

¹A^'

C_s

1426

C₅H₆

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

¹A^'

C_s

1427

C₅H₆

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

¹A^'

C_s

1428

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1429

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1430

C₅H₆

Propellane

¹A₁

D_3h

1431

C₅H₇

1,3-pentadienyl radical

²B₁

C_2v

1432

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1433

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1434

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1435

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1436

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1437

C₅H₈

1,4-Pentadiene

¹A

C₂

1438

C₅H₈

2,3-Pentadiene

¹A

C₁

1439

C₅H₈

Bicyclo[1.1.1]pentane

1440

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1441

C₅H₈

Cyclopentene

¹A^'

C_s

1442

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1443

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1444

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1445

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1446

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1447

C₅H₁₀

Cyclopentane

¹A

C₁

1448

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1449

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1450

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1451

C₅H₁₂

Pentane

¹A₁

C_2v

1452

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1453

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1454

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1455

C₃H₂N₂

Malononitrile

¹A₁

C_s

1456

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1457

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1458

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1459

C₄H₄N

pyrrolide radical

²A₂

C_2v

1460

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1461

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1462

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1463

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1464

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1465

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1466

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1467

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1468

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1469

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1470

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1471

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1472

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1473

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1474

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1475

C₅H₈

Spiropentane

¹A₁

D_2d

1476

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1477

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1478

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

¹A

C₁

1479

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1480

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1481

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1482

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1483

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1484

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1485

B₂O₃

diboron trioxide

1486

B₂O₃

diboron trioxide

1487

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1488

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1489

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1490

PO₄^---

phosphate

¹A₁

T_d

1491

SO₄^--

sulfate

¹A₁

T_d

1492

HOONO₂

peroxy nitric acid

¹A

C₁

1493

HSO₄^-

bisulfate anion

¹A^'

C_s

1494

CHOOCHO

diformyl ether

1495

H₂SO₄

Sulfuric acid

¹A

C₁

1496

C₃H₃NO

Isoxazole

¹A^'

C_s

1497

C₃H₃NO

Oxazole

¹A^'

C_s

1498

C₃H₃NS

Thiazole

1499

CH₃C(O)OO

acetyl peroxy radical

¹A^'

C_s

1500

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1501

C₄H₄O

Furan

¹A₁

C₂

1502

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1503

C₄H₄S

Thiophene

¹A₁

C_2v

1504

C₄H₄Se

selenophene

1505

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1506

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1507

C₃H₄O₂

propanedial

¹A

C₁

1508

C₃H₄O₂

propenalol

¹A^'

C_s

1509

C₂H₄O₃

trioxolane124

¹A

C₂

1510

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1511

CH₂CHCONH₂

Acrylamide

¹A

C_s

1512

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1513

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1514

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1515

H₂NCH₂COOH

Glycine

¹A^'

C_s

1516

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1517

C₄H₆O

cis-2-butenal

¹A

C_s

1518

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1519

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1520

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1521

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1522

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1523

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1524

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1525

CH₂CHSCHCH₂

Divinyl sulfide

1526

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1527

C₃H₆O₂

1,3-Dioxolane

¹A

C₂

1528

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1529

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1530

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1531

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1532

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1533

C₃H₇NO

dimethylformamide

¹A^'

C_s

1534

C₃H₇NO

Propanamide

¹A^'

C₁

1535

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1536

C₄H₈O

Cyclobutanol

¹A^'

C₁

1537

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1538

CH₃COCH₂CH₃

2-Butanone

¹A^'

C_s

1539

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1540

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1541

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1542

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1543

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1544

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

1545

C₃H₈O₂

Methane, dimethoxy-

¹A₁

C_2v

1546

C₃H₈O₂

Propylene glycol

¹A

C₁

1547

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1548

C₄H₁₀O

1-Butanol

¹A^'

C_s

1549

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1550

C₄H₁₀O

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

¹A

C₁

1551

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A^'

C_s

1552

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1553

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1554

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1555

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1556

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1557

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1558

C₄H₉SH

1-Butanethiol

1559

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1560

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1561

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1562

FNO₃

Fluorine nitrate

¹A^'

C_s

1563

BrONO₂

Bromine nitrate

¹A^'

C_s

1564

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1565

ClO₄^-

perchlorate anion

¹A₁

T_d

1566

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1567

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1568

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1569

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1570

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1571

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1572

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1573

CF₄

Carbon tetrafluoride

¹A₁

T_d

1574

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1575

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1576

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1577

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1578

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1579

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1580

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1581

CCl₄

Carbon tetrachloride

¹A₁

T_d

1582

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1583

CBrCl₂F

bromodichlorofluoromethane

1584

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1585

CBr₂ClF

dibromochlorofluoromethane

1586

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1587

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1588

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1589

CBr₄

Carbon tetrabromide

¹A₁

T_d

1590

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1591

GeBr₄

Germanium tetrabromide

1592

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1593

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1594

SeF₄

Selenium tetrafluoride

1595

SCl₄

Sulfur tetrachloride

1596

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1597

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1598

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1599

CHBrCF₂

1-Bromo-2,2-difluoroethylene

¹A^'

C_s

1600

HSO₃F

Fluorosulfonic acid

¹A

C₁

1601

CH₂ClCCCl

1,3-dichloropropyne

1602

CHCl₂CCH

3,3-dichloropropyne

1603

CHCl₂CHO

dichloroacetaldehyde

1604

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1605

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1606

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1607

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1608

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

¹A^'

C_s

1609

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1610

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1611

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1612

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1613

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1614

CH₂FCH₂CH₂F

1,3-difluoropropane

1615

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1616

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1617

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1618

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1619

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1620

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1621

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1622

CH₃CClCHCH₃

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

¹A^'

C_s

1623

CH₃CClCHCH₃

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

¹A^'

C_s

1624

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1625

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1626

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1627

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1628

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1629

C₂H₂N₂O

Furazan

1630

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1631

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1632

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1633

C₆H₄

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

¹A_g

C_s

1634

C₆H₄

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

¹A₁

C_2v

1635

C₆H₄

Benzyne

¹A₁

C_2v

1636

C₆H₅

phenyl

²A₁

C_2v

1637

C₆H₆

Prismane

1638

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1639

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1640

C₆H₆

Benzene

¹A_1g

D_6h

1641

C₆H₆

Benzvalene

¹A₁

C_2v

1642

C₆H₆

Dewar Benzene

1643

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1644

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1645

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1646

C₆H₈

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

¹A_g

C_s

1647

C₆H₈

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

¹A^'

C_2h

1648

C₆H₈

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

¹A₁

C_2v

1649

C₆H₈

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

¹A₁

C_2v

1650

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1651

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1652

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1653

C₆H₈

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

¹A_g

D_2h

1654

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1655

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1656

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1657

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1658

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1659

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1660

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1661

C₆H₁₀

1-Hexyne

¹A^'

C_s

1662

C₆H₁₀

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

¹A_g

C_2h

1663

C₆H₁₀

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

¹A^'

C_s

1664

C₆H₁₀

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

¹A^'

C_s

1665

C₆H₁₀

2-Hexyne

¹A^'

C₁

1666

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1667

C₆H₁₀

cyclohexene

¹A

C₂

1668

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1669

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1670

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1671

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1672

C₆H₁₂

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

¹A

C_s

1673

C₆H₁₂

(E)-2-Hexene

¹A^'

C_s

1674

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1675

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1676

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1677

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1678

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1679

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1680

C₆H₁₂

3-methylenepentane

¹A

C₁

1681

C₆H₁₂

cis-1,2-dimethylcyclobutane

¹A^'

C_s

1682

C₆H₁₂

cis-1,3-dimethylcyclobutane

¹A₁

C_2v

1683

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1684

C₆H₁₂

Cyclohexane

¹A

twist boat

1685

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1686

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1687

C₆H₁₂

hex-1-ene

¹A^'

C_s

1688

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1689

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1690

C₆H₁₄

Hexane

¹A_g

C_2h

1691

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1692

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1693

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1694

N₃P₃

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

1695

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1696

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1697

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1698

CH₃N₅

5-Aminotetrazole

¹A

C₁

1699

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1700

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1701

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1702

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1703

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1704

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1705

B₃N₃H₆

borazine

¹A₁^'

D_3h

1706

C₆H₆

Fulvene

¹A₁

C_2v

1707

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1708

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1709

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1710

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1711

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1712

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1713

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1714

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1715

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1716

C₅H₉N

Pentanenitrile

¹A^'

C_s

1717

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1718

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1719

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1720

C₅H₁₁N

Piperidine

¹A^'

NH axial

1721

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1722

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1723

C₂O₄^--

oxalate anion

¹A_g

D_2h

1724

C₂O₄^--

oxalate anion

¹A₁

D_2d

1725

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1726

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1727

C₃H₂O₃

vinylene carbonate

1728

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1729

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1730

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1731

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1732

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1733

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1734

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1735

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1736

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1737

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1738

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1739

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1740

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1741

C₄H₅NS

4-Methylthiazole

¹A

C₁

1742

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1743

C₅H₆O

2H-Pyran

1744

C₅H₆O

Pentadienal

1745

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1746

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1747

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1748

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1749

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1750

C₄H₆OS

2,3-dihydrothiophene-2-ol

¹A

C₁

1751

C₄H₆OS

2,5-dihydrothiophene-3-ol

¹A

C₁

1752

C₄H₆OS

4,5-dihydrothiophene-2-ol

¹A

C₁

1753

C₄H₆OS

4,5-dihydrothiophene-3-ol

¹A

C₁

1754

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1755

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1756

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1757

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1758

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1759

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1760

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1761

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1762

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1763

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1764

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1765

C₄H₇NO

Methacrylamide

¹A

C₁

1766

C₄H₇NO

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

¹A^'

C₁

1767

HCONH₂CN₂H₄

formamide aminomethanimine dimer

¹A

C₁

1768

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1769

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1770

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1771

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1772

NH₂COOC₂H₅

Urethane

¹A

C₁

1773

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1774

C₅H₈O

Cyclopentanone

¹A

C₂

1775

C₅H₈O

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

¹A

C₁

1776

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1777

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1778

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1779

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1780

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1781

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1782

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1783

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1784

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1785

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1786

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1787

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1788

C₄H₉NO

Butanamide

¹A

C₁

1789

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1790

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1791

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1792

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1793

C₅H₁₀O

2-Pentanone

¹A^'

C_s

1794

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1795

C₅H₁₀O

Cyclopentanol

¹A

C₁

1796

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1797

C₅H₁₀O

Pentanal

¹A^'

C₁

1798

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1799

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1800

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1801

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1802

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1803

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1804

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1805

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1806

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1807

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

1808

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1809

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

1810

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

1811

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

1812

C₅H₁₂O

1-Pentanol

¹A^'

C_s

1813

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

1814

C₅H₁₂O

3-Pentanol

¹A

C₁

1815

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

1816

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

1817

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

1818

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

1819

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

1820

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

1821

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

1822

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

1823

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

1824

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

1825

C₅H₁₂S

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

¹A^'

C₁

1826

C₄F₂

difluorobutadiyne

1827

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1828

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

1829

B₂F₄

Diboron tetrafluoride

¹A₁

D_2d

1830

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1831

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

1832

C₂ClF₃

Ethene, chlorotrifluoro-

1833

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1834

CFClCClF

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

¹A_G

C_2h

1835

CFClCFCl

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

¹A₁

C_2v

1836

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

1837

C₂Br₄

tetrabromoethene

1838

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1839

SiF₅^-

silicon pentafluoride anion

1840

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1841

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1842

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1843

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

1844

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1845

BrF₅

bromine pentafluoride

¹A₁

C_4v

1846

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1847

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1848

CHFClCHClF

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

¹A_G

C_i

1849

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1850

CHFClCHFCl

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

¹A

C₂

1851

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1852

CHCl₂CHCl₂

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

1853

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1854

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1855

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1856

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1857

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1858

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

1859

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

1860

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

1861

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

1862

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

1863

C₄H₈Cl₂

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

¹A_g

C_i

1864

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

1865

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

1866

C₄H₈O₂

Butanoic acid

¹A

C₁

1867

C₆H₅CH₂

benzyl radical

²B₁

C_s

1868

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1869

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1870

C₆H₅CH₃

toluene

¹A^'

C_s

1871

C₇H₈

Norbornadiene

¹A₁

C_2v

1872

C₇H₁₂

Norbornane

¹A₁

C_2v

1873

C₇H₁₆

2-methylhexane

¹A

C₁

1874

C₇H₁₆

3-methylhexane

¹A

C₁

1875

C₇H₁₆

heptane

¹A₁

C_2v

1876

CH(CN)₃

tricyanomethane

1877

HN=C=C(CN)₂

Dicyanoketenimine

1878

C₆H₅NH₂

aniline

¹A^'

C_s

1879

N₂O₅

Dinitrogen pentoxide

¹A^'

C_s

1880

N₂O₅

Dinitrogen pentoxide

C₂

1881

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

1882

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1883

C₅H₄O₂

furfural

¹A^'

OCCO cis

1884

C₅H₄O₂

furfural

¹A^'

OCCO trans

1885

C₆H₅O

phenoxy radical

²B₁

C_2v

1886

C₅H₅NO

2(1H)-Pyridinone

¹A^'

C_s

1887

C₅H₅NO

2(3H)-Pyridinone

¹A

C_s

1888

C₅H₅NO

2(5H)-Pyridinone

¹A^'

C_s

1889

C₅H₅NO

2-Pyridinol

¹A^'

C_s

1890

C₅H₅NO

3(2H)-Pyridinone

¹A^'

C_s

1891

C₅H₅NO

3(4H)-Pyridinone

¹A^'

C₁

1892

C₅H₅NO

3(6H)-Pyridinone

¹A^'

C_s

1893

C₅H₅NO

3-Pyridinol

¹A^'

C_s

1894

C₅H₅NO

4(1H)-Pryidinone

¹A^'

C_s

1895

C₅H₅NO

4(3H)-Pryidinone

¹A^'

C_s

1896

C₅H₅NO

4-Pyridinol

¹A^'

C_s

1897

C₆H₅OH

phenol

¹A^'

C_s

1898

C₆H₆O

2,4-Cyclohexadienone

¹A

C_s

1899

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1900

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1901

C₅H₈O₂

Acetylacetone

¹A

C₂

1902

C₇H₁₀

Norbornene

1903

C₆H₁₀O

cyclohexanone

¹A^'

C_s

1904

C₆H₁₂O

Oxepane

1905

F₂CCCF₂

tetrafluoroallene

1906

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1907

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1908

CF₃COCl

trifluoroacetyl chloride

¹A^'

C_s

1909

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1910

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1911

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1912

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1913

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1914

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1915

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

¹A

C₁

1916

CF₃CHCl₂

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

¹A^'

C_s

1917

C₆H₅F

Fluorobenzene

¹A₁

C_2v

1918

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

1919

C₆H₅Br

bromobenzene

¹A₁

C_2v

1920

C₈H₆

Calicene

¹A₁

C_2v

1921

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

1922

C₆H₅CHCH₂

Styrene

¹A^'

C_s

1923

C₈H₈

cubane

¹A_1G

O_h

1924

C₈H₈

cyclooctatetraene

¹A₁

D_2d

1925

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

1926

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1927

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

1928

C₈H₁₆

cyclooctane

¹A₁

D_4d

1929

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1930

C₈H₁₈

Octane

¹A_G

C_2h

1931

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

1932

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1933

S₄N₄

Tetrasulfur tetranitride

1934

S₈

Octasulfur

¹A₁

D_4d

1935

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

1936

C₄H₄N₂O₂

Uracil

¹A^'

C_s

1937

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1938

C₆H₅OCH₃

Anisole

¹A^'

C_s

1939

C₅H₉NO₂

Proline

¹A

C₁

1940

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

1941

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1942

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

¹A^'

C_s

1943

CF₂ClCFCl₂

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

¹A

C₁

1944

CF₂ClCFCl₂

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

1945

C₂F₆

hexafluoroethane

¹A_1g

D_3d

1946

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1947

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

1948

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1949

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1950

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1951

C₆H₄Cl₂

1,4-dichlorobenzene

1952

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1953

C₉H₂₀

Nonane

¹A₁

C_2v

1954

C(CN)₄

tetracyanomethane

¹A₁

T_d

1955

C₈H₇N

Indole

¹A^'

C_s

1956

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1957

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

1958

C₆H₅COOH

benzoic acid

¹A^'

C_s

1959

C₃F₆

hexafluoropropene

1960

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1961

C₈H₁₈O

1-Octanol

1962

C₁₀H₈

Azulene

¹A₁

C_2v

1963

C₁₀H₈

naphthalene

¹A_g

D_2h

1964

C₁₀H₁₀

bullvalene

1965

C₁₀H₁₆

adamantane

¹A₁

T_d

1966

C₆N₄^-

tetracyanoethylene anion

²B_2G

D_2h

1967

C₁₀H₂₂

Decane

¹A_G

C_2h

1968

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1969

C₃F₈

perfluoropropane

¹A₁

C_2v

1970

Fe(C₅H₅)₂

ferrocene

¹A₁^'

D_5h

1971

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1972

C₁₂H₈

Acenaphthylene

¹A₁

C_2v

1973

C₁₂H₈

biphenylene

¹A_g

D_2h

1974

C₁₂H₁₀

biphenyl

¹A

D₂

1975

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1976

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

1977

S₂F₁₀

disulphur decafluoride

1978

C₁₃H₁₀

Fluorene

1979

C₁₄H₁₀

Anthracene

¹A_g

D_2h

1980

C₁₄H₁₄

Bibenzyl

¹A

C₂

1981

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1982

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1983

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1984

C₂₄H₁₂

Coronene

¹A_1G

D_6h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	Li⁺	Lithium atom cation	li+
4	Na⁺	Sodium atom cation	na+
5	K	Potassium atom	k
6	K^-	Potassium atom anion	k-
7	K⁺	Potassium atom cation	k+
8	NaH	sodium hydride	nah
9	KH	Potassium hydride	kh
10	KH⁺	Potassium hydrogen cation	kh+
11	CaH⁺	Calcium monohydride cation	cah+
12	BeH₂	beryllium dihydride	beh2
13	B⁺	Boron atom cation	b+
14	BH^-	boron monohydride anion	bh-
15	BH₂⁺	Boron dihydride cation	bh2+
16	GaH₃	Gallium trihydride	gah3
17	C⁺	Carbon atom cation	c+
18	Ti^-	Titanium atom anion	ti-
19	Ti⁺	Titanium atom cation	ti+
20	Sn	Tin atom	sn
21	Sn⁺	Tin cation	sn+
22	SiH₂	silicon dihydride	sih2
23	CD₄	methane-d4	cd4
24	CH₂D₂	methane-d2	ch2d2
25	CH₃D	methane-d	ch3d
26	CHD₃	methane-d3	chd3
27	SnH₄	Stannane	snh4
28	N⁺	Nitrogen atom cation	n+
29	Sb	Antimony atom	sb
30	SbH	Antimony monohydride	sbh
31	AsH₂⁺	Arsenic dihydride cation	ash2+
32	SbH₃	Stibine	sbh3
33	Cr	Chromium atom	cr
34	Te	Tellurium atom	te
35	Te⁺	Tellurium atom cation	te+
36	TeH	Telluryl radical	teh
37	H₂Te	Hydrogen Telluride	h2te
38	Mn	Manganese atom	mn
39	I	Iodine atom	iodine
40	I^-	Iodine atom anion	iodine-
41	I⁺	Iodine atom cation	iodine+
42	HI	Hydrogen iodide	hi
43	HI⁺	Hydrogen iodide cation	hi+
44	H₂I⁺	Iodonium	h2i+
45	Ar	Argon atom	ar
46	Fe	Iron atom	fe
47	Xe	Xenon atom	xe
48	XeH⁺	Xenon, protonated	xeh+
49	Co	Cobalt atom	cobalt
50	Ni	Nickel atom	ni
51	Li₂	Lithium diatomic	li2
52	LiK	Lithium Potassium	lik
53	NaK	Sodium Potassium	nak
54	NaK⁺	Sodium Potassium diatomic cation	nak+
55	K₂	Potassium diatomic	k2
56	Ca₂	Calcium diatomic	ca2
57	LiBH₄	Lithium borohydride	libh4
58	CCH₂	vinylidene	vinylidene
59	C₂H₇⁺	Ethane, protonated	c2h7+
60	TiN	Titanium mononitride	tin
61	AsN	Arsenic mononitride	asn
62	AsP	Arsenic monophosphide	asp
63	SbN	Antimony nitride	sbn
64	KO	Potassium monoxide	ko
65	KO⁺	Potassium monoxide cation	ko+
66	TeO	Tellurium monoxide	teo
67	Te₂	Tellurium diatomic	te2
68	KOH	Potassium hydroxide	koh
69	HOCH	hydroxycarbene	hoch
70	NH₃O	Ammonia Oxide	nh3o
71	H₂POH	Phosphinous acid	h2poh
72	H₃PO	Phosphine oxide	h3po
73	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
74	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
75	KF	Potassium Fluoride	kf
76	KCl	Potassium Chloride	kcl
77	KBr	Potassium Bromide	kbr
78	LiI	Lithium Iodide	lii
79	NaI	Sodium Iodide	nai
80	KI	Potassium Iodide	ki
81	BeF^-	Beryllium monofluoride anion	bef-
82	ZnF⁺	Zinc monofluoride cation	znf+
83	BBr	Boron monobromide	bbr
84	AlI	Aluminum monoiodide	ali
85	SbF	Antimony monofluoride	sbf
86	SbCl	Antimony monochloride	sbcl
87	BrO^-	Bromine monoxide anion	bro-
88	IO	Iodine monoxide	io
89	IF	Iodine monofluoride	if
90	ICl	Iodine monochloride	icl
91	IBr	Iodine monobromide	ibr
92	I₂	Iodine diatomic	i2
93	I₂⁺	Iodine diatomic cation	i2+
94	HCCl	Chloromethylene	hccl
95	CHBr	bromomethylene	chbr
96	HOI	Hypoiodous acid	hoi
97	FHF	Hydrogen difluoride	fhf
98	FHF^-	Hydrogen difluoride anion	fhf-
99	CD₃Cl	methyl chloride d3	cd3cl
100	CH₃I	methyl iodide	ch3i
101	SiH₃I	Silyl Iodide	sih3i
102	Ne₂	Neon diatomic	ne2
103	C₃H₅⁺	Allyl cation	allyl+
104	KCN	Potassium cyanide	kcn
105	CuCN	Copper cyanide	cucn
106	CN₂	3H-Diazirin-3-ylidene	cn2
107	HCNN	diazomethyl radical	hcnn
108	CH₃CN⁺	Acetonitrile cation	ch3cn+
109	CH₃CHNH	ethanimine	ethanimine
110	NH₂BHNH₂	diaminoborane	nh2bhnh2
111	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
112	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
113	NNS	Nitrogen sulfide	nns
114	PPO	Phosphorus oxide phosphide	ppo
115	GeS₂	Germanium disulfide	ges2
116	SCTe	Carbon sulfide Telluride	scte
117	TeO₂	Tellurium Dioxide	teo2
118	CS₂H⁺	Carbon disulfide, protonated	cs2h+
119	HNNO	nitrosoazane	hnno
120	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
121	H₂O₃	Hydrogen trioxide	h2o3
122	NaOCH₃	Sodium methoxide	naoch3
123	H₂CONH₂⁺	protonated formamide	h2conh2+
124	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
125	CH₂(OH)₂	methanediol	ch2o2h2
126	ICN	Cyanogen iodide	icn
127	BeF₂	Beryllium fluoride	bef2
128	MgF₂	Magnesium fluoride	mgf2
129	BeCl₂	Beryllium chloride	becl2
130	CaCl₂	Calcium Chloride	cacl2
131	INO	Nitrosyl iodide	ino
132	F₃^-	trifluoride anion	f3-
133	Cl₃^-	trichloride anion	cl3-
134	I₃^-	triiodide	i3-
135	CH₂FI	fluoroiodomethane	ch2fi
136	CH₂ClI	chloroiodomethane	ch2cli
137	CH₂BrI	bromoiodomethane	ch2bri
138	CH₂I₂	Diiodomethane	ch2i2
139	C₂H₃I	Vinyl iodide	c2h3i
140	CH₃OCl	methyl hypochlorite	ch3ocl
141	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
142	C₂H₅I	Ethyl iodide	c2h5i
143	KrF₂	Krypton difluoride	krf2
144	XeF₂	Xenon difluoride	xef2
145	C₄H₄	cyclobutadiene	cbd
146	CH₂CHCHCH₂	1,3-Butadiene	c106990
147	B(CH₃)₃	trimethylborane	bme3
148	CH₅N₃	Guanidine	guanidine
149	CH₆N₃⁺	guanidinium	ch6n3+
150	C₃H₇N	Azetidine	azet
151	Li₂O₂	dilithium dioxide	li2o2
152	K₂O₂	dipotassium dioxide	k2o2
153	NO₃⁺	nitrogen trioxide cation	no3+
154	SeO₃	selenium trioxide	seo3
155	TeO₃	Tellurium trioxide	teo3
156	C₂H₂CO	cyclopropenone	c2h2co
157	HCCCHO	2-propynal	hcccho
158	H₂CO₃	Carbonic acid	h2co3
159	H₂CS₃	thiocarbonic acid	h2cs3
160	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
161	H₃CO₃⁺	carbonic acid, protonated	h3co3+
162	CH₃CSCH₃	Thioacetone	ch3csch3
163	C₂H₆O₂	1,2-Ethanediol	ethdiol
164	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
165	Na₂F₂	Sodium Fluoride Dimer	na2f2
166	Cl₂CS	Thiophosgene	cl2cs
167	AlF₃	Aluminum trifluoride	alf3
168	BBr₃	Boron tribromide	bbr3
169	AlBr₃	Aluminum Bromide	albr3
170	ClO₃	Chlorine trioxide	clo3
171	BrO₃^-	Bromate anion	bro3-
172	F₂SO	Thionyl Fluoride	f2so
173	SbF₃	Antimony Trifluoride	sbf3
174	SbCl₃	Antimony Trichloride	sbcl3
175	AsBr₃	Arsenic tribromide	asbr3
176	NI₃	Nitrogen triiodide	ni3
177	PI₃	Phosphorus triiodide	pi3
178	IF₃	iodone trifluoride	if3
179	CDCl₃	trichloromethane-d	cdcl3
180	CHF₂I	difluoroiodomethane	chf2i
181	CHFClI	fluorochloroiodomethane	chfcli
182	CHCl₂I	dichloroiodomethane	chcl2i
183	CHI₃	Iodoform	chi3
184	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
185	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
186	CH₂CFCH₃	2-fluoropropene	2fpro
187	CH₃CH₂CH₂Br	n-propyl bromide	prbr
188	CH₃CHBrCH₃	i-propyl bromide	iprbr
189	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
190	C₅H₅	cyclopentadienyl radical	c5h5
191	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
192	C₅H₈	1-pentyne	a1pentyne
193	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
194	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
195	C₂H₃N₃	1H-1,2,4-Triazole	c288880
196	C₄H₅N	2H-pyrrole	pyrrole2
197	C₄H₅N	3H-pyrrole	pyrrole3
198	C₄H₅N	Pyrrole	pyrrole
199	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
200	C₄H₉N	Pyrrolidine	pyrrolidine
201	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
202	ONONO	Nitrosyl nitrite	onono
203	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
204	C₃H₂O₂	Propiolic acid	c3h2o2
205	CHOCOOH	oxo acetic acid	oaa
206	H₂SeO₄	Selenic acid	h2seo4
207	H₃PO₄	Phosphoric Acid	h3po4
208	C₄H₄O⁺	Furan cation	furan+
209	C₃H₄O₂	Methyl glyoxal	megly
210	HOCHCCHOH	allenediol	aldiol
211	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
212	CH₂CHOCHCH₂	Vinyl ether	vinylether
213	C₄H₈O	Furan, tetrahydro-	thf
214	C₄H₁₀O⁺	1-Butanol cation	butanol1+
215	ClONO₂	Chlorine nitrate	clono2
216	CCl₄⁺	Carbon tetrachloride cation	ccl4+
217	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
218	CF₃I	trifluoroiodomethane	cf3i
219	CBrCl₃	Methane, bromotrichloro-	cbrcl3
220	GeCl₄	Germanium Tetrachloride	gecl4
221	CCl₃I	trichloroiodomethane	ccl3i
222	CFClBrI	fluorochlorobromoiodomethane	cfclbri
223	CF₂I₂	difluorodiiodomethane	cf2i2
224	CCl₂I₂	dichlorodiiodomethane	ccl2i2
225	CBr₃I	tribromoiododmethane	cbr3i
226	CI₄	tetraiodomethane	ci4
227	SiI₄	silicon tetraiodide	sii4
228	HClO₄	perchloric acid	hclo4
229	CF₃OH	trifluoromethanol	cf3oh
230	CHClCCHCl	1,3-dichloroallene	chclcchcl
231	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
232	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
233	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
234	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
235	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
236	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
237	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
238	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
239	C₄H₉F	1-fluorobutane	butaf1
240	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
241	XeF₄	Xenon tetrafluoride	xef4
242	C₆H₅^-	phenyl anion	phenyl-
243	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
244	C₆H₆⁺	Benzene cation	c6h6+
245	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
246	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
247	C₆H₁₂	(Z)-hex-2-ene	z2hexene
248	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
249	C₄H₄N₂	Pyrazine	pyrazine
250	C₄H₄N₂	Pyridazine	pyridazine
251	C₅H₅N	E-2,4-pentadienenitrile	bdcn
252	C₅H₅N	Pyridine	pyridine
253	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
254	Li₂CO₃	Lithium Carbonate	li2co3
255	Na₂CO₃	Sodium Carbonate	na2co3
256	C₄H₄O₂	2(5H)-Furanone	furanone
257	C₅H₆O	2-methylfuran	furan2m
258	C₅H₆O	3-Methylfuran	furan3m
259	C₄H₆O₂	Crotonic Acid	crot
260	C₄H₇NO	Ethoxyacetonitrile	etoaccn
261	C₃H₇ONO	Propyl nitrite	prono
262	C₅H₁₂O	2-Pentanol	peol2
263	C₅H₁₂O	Butane, 1-methoxy-	meobu
264	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
265	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
266	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
267	C₂FCl₃	fluorotrichloroethene	c2fcl3
268	SbCl₅	Antimony pentachloride	sbcl5
269	IF₅	pentafluoroiodine	if5
270	CCl₃CHO	trichloroacetaldehyde	ccl3cho
271	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
272	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
273	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
274	C₇H₈	cycloheptatriene	cht
275	C₇H₈	Quadricyclane	qucy
276	C₇H₁₄	cycloheptane	c7h14
277	C₆H₇N	2-Methylpyridine	mp
278	C₆H₁₃N	2-Methylpiperidine	pip2m
279	C₆H₁₃N	cyclohexanamine	cham
280	C₆H₁₅N	triethylamine	tea
281	C₆H₅SH	Benzenethiol	phsh
282	C₄H₈O₂S	Sulfolane	sulfolane
283	CH(C₂H₃)₃	trivinyl methane	tvm
284	C₆H₁₂O	hexanal	c6h12o
285	C₃H₇OC₃H₇	di-n-propyl ether	propr
286	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
287	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
288	C₈H₆	benzocyclobutadiene	bcbd
289	C₈H₆	Pentalene	pentalene
290	CH₃C₆H₄CH₃	meta-xylene	mxylene
291	CH₃C₆H₄CH₃	paraxylene	pxylene
292	C₆H₅CN	phenyl cyanide	phcn
293	C₄O₄^--	squarate dianion	c4o4--
294	C₆H₁₂O₂	Methyl pivalate	c598981
295	C₄F₄	tetrafluorcyclobutadiene	c4f4
296	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
297	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
298	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
299	IF₇	Iodine heptafluoride	if7
300	C₆H₄F₂	metadifluorobenzene	mdfb
301	C₉H₈	Indene	indene
302	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
303	C₉H₁₂	n-propyl benzene	prbz
304	C₅H₄N₄	purine	purine
305	CH₃COC₆H₅	acetophenone	acph
306	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
307	C₄F₆	perfluorobutadiene	c4f6
308	Fe(CO)₅	Iron pentacarbonyl	ipc
309	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
310	C₁₂H₁₀	Heptalene	heptalene
311	C₁₄H₁₀	Phenanthrene	phenanthrene
312	C₁₆H₁₀	Pyrene	pyrene
313	C₁₈H₁₂	Tetracene	tetracene

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

Li⁺

Lithium atom cation

li+

Na⁺

Sodium atom cation

na+

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

NaH

sodium hydride

nah

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CaH⁺

Calcium monohydride cation

cah+

BeH₂

beryllium dihydride

beh2

B⁺

Boron atom cation

BH^-

boron monohydride anion

bh-

BH₂⁺

Boron dihydride cation

bh2+

GaH₃

Gallium trihydride

gah3

C⁺

Carbon atom cation

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

SiH₂

silicon dihydride

sih2

CD₄

methane-d4

cd4

CH₂D₂

methane-d2

ch2d2

CH₃D

methane-d

ch3d

CHD₃

methane-d3

chd3

SnH₄

Stannane

snh4

N⁺

Nitrogen atom cation

Antimony atom

SbH

Antimony monohydride

sbh

AsH₂⁺

Arsenic dihydride cation

ash2+

SbH₃

Stibine

sbh3

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

TeH

Telluryl radical

teh

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Argon atom

Iron atom

Xenon atom

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

Li₂

Lithium diatomic

li2

LiK

Lithium Potassium

lik

NaK

Sodium Potassium

nak

NaK⁺

Sodium Potassium diatomic cation

nak+

K₂

Potassium diatomic

Ca₂

Calcium diatomic

ca2

LiBH₄

Lithium borohydride

libh4

CCH₂

vinylidene

C₂H₇⁺

Ethane, protonated

c2h7+

TiN

Titanium mononitride

tin

AsN

Arsenic mononitride

asn

AsP

Arsenic monophosphide

asp

SbN

Antimony nitride

sbn

Potassium monoxide

KO⁺

Potassium monoxide cation

ko+

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

KOH

Potassium hydroxide

koh

HOCH

hydroxycarbene

hoch

NH₃O

Ammonia Oxide

nh3o

H₂POH

Phosphinous acid

h2poh

H₃PO

Phosphine oxide

h3po

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

Potassium Fluoride

KCl

Potassium Chloride

kcl

KBr

Potassium Bromide

kbr

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

BeF^-

Beryllium monofluoride anion

bef-

ZnF⁺

Zinc monofluoride cation

znf+

BBr

Boron monobromide

bbr

AlI

Aluminum monoiodide

ali

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

BrO^-

Bromine monoxide anion

bro-

Iodine monoxide

Iodine monofluoride

ICl

Iodine monochloride

icl

IBr

Iodine monobromide

ibr

I₂

Iodine diatomic

I₂⁺

Iodine diatomic cation

i2+

HCCl

Chloromethylene

hccl

CHBr

bromomethylene

chbr

HOI

Hypoiodous acid

hoi

FHF

Hydrogen difluoride

fhf

FHF^-

Hydrogen difluoride anion

fhf-

CD₃Cl

methyl chloride d3

cd3cl

100

CH₃I

methyl iodide

ch3i

101

SiH₃I

Silyl Iodide

sih3i

102

Ne₂

Neon diatomic

ne2

103

C₃H₅⁺

Allyl cation

allyl+

104

KCN

Potassium cyanide

kcn

105

CuCN

Copper cyanide

cucn

106

CN₂

3H-Diazirin-3-ylidene

cn2

107

HCNN

diazomethyl radical

hcnn

108

CH₃CN⁺

Acetonitrile cation

ch3cn+

109

CH₃CHNH

ethanimine

110

NH₂BHNH₂

diaminoborane

nh2bhnh2

111

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

112

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

113

NNS

Nitrogen sulfide

nns

114

PPO

Phosphorus oxide phosphide

ppo

115

GeS₂

Germanium disulfide

ges2

116

SCTe

Carbon sulfide Telluride

scte

117

TeO₂

Tellurium Dioxide

teo2

118

CS₂H⁺

Carbon disulfide, protonated

cs2h+

119

HNNO

nitrosoazane

hnno

120

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

121

H₂O₃

Hydrogen trioxide

h2o3

122

NaOCH₃

Sodium methoxide

naoch3

123

H₂CONH₂⁺

protonated formamide

h2conh2+

124

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

125

CH₂(OH)₂

methanediol

ch2o2h2

126

ICN

Cyanogen iodide

icn

127

BeF₂

Beryllium fluoride

bef2

128

MgF₂

Magnesium fluoride

mgf2

129

BeCl₂

Beryllium chloride

becl2

130

CaCl₂

Calcium Chloride

cacl2

131

INO

Nitrosyl iodide

ino

132

F₃^-

trifluoride anion

f3-

133

Cl₃^-

trichloride anion

cl3-

134

I₃^-

triiodide

i3-

135

CH₂FI

fluoroiodomethane

ch2fi

136

CH₂ClI

chloroiodomethane

ch2cli

137

CH₂BrI

bromoiodomethane

ch2bri

138

CH₂I₂

Diiodomethane

ch2i2

139

C₂H₃I

Vinyl iodide

c2h3i

140

CH₃OCl

methyl hypochlorite

ch3ocl

141

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

142

C₂H₅I

Ethyl iodide

c2h5i

143

KrF₂

Krypton difluoride

krf2

144

XeF₂

Xenon difluoride

xef2

145

C₄H₄

cyclobutadiene

cbd

146

CH₂CHCHCH₂

1,3-Butadiene

c106990

147

B(CH₃)₃

trimethylborane

bme3

148

CH₅N₃

Guanidine

guanidine

149

CH₆N₃⁺

guanidinium

ch6n3+

150

C₃H₇N

Azetidine

azet

151

Li₂O₂

dilithium dioxide

li2o2

152

K₂O₂

dipotassium dioxide

k2o2

153

NO₃⁺

nitrogen trioxide cation

no3+

154

SeO₃

selenium trioxide

seo3

155

TeO₃

Tellurium trioxide

teo3

156

C₂H₂CO

cyclopropenone

c2h2co

157

HCCCHO

2-propynal

hcccho

158

H₂CO₃

Carbonic acid

h2co3

159

H₂CS₃

thiocarbonic acid

h2cs3

160

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

161

H₃CO₃⁺

carbonic acid, protonated

h3co3+

162

CH₃CSCH₃

Thioacetone

ch3csch3

163

C₂H₆O₂

1,2-Ethanediol

ethdiol

164

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

165

Na₂F₂

Sodium Fluoride Dimer

na2f2

166

Cl₂CS

Thiophosgene

cl2cs

167

AlF₃

Aluminum trifluoride

alf3

168

BBr₃

Boron tribromide

bbr3

169

AlBr₃

Aluminum Bromide

albr3

170

ClO₃

Chlorine trioxide

clo3

171

BrO₃^-

Bromate anion

bro3-

172

F₂SO

Thionyl Fluoride

f2so

173

SbF₃

Antimony Trifluoride

sbf3

174

SbCl₃

Antimony Trichloride

sbcl3

175

AsBr₃

Arsenic tribromide

asbr3

176

NI₃

Nitrogen triiodide

ni3

177

PI₃

Phosphorus triiodide

pi3

178

IF₃

iodone trifluoride

if3

179

CDCl₃

trichloromethane-d

cdcl3

180

CHF₂I

difluoroiodomethane

chf2i

181

CHFClI

fluorochloroiodomethane

chfcli

182

CHCl₂I

dichloroiodomethane

chcl2i

183

CHI₃

Iodoform

chi3

184

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

185

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

186

CH₂CFCH₃

2-fluoropropene

2fpro

187

CH₃CH₂CH₂Br

n-propyl bromide

prbr

188

CH₃CHBrCH₃

i-propyl bromide

iprbr

189

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

190

C₅H₅

cyclopentadienyl radical

c5h5

191

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

192

C₅H₈

1-pentyne

a1pentyne

193

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

194

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

195

C₂H₃N₃

1H-1,2,4-Triazole

c288880

196

C₄H₅N

2H-pyrrole

pyrrole2

197

C₄H₅N

3H-pyrrole

pyrrole3

198

C₄H₅N

Pyrrole

pyrrole

199

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

200

C₄H₉N

Pyrrolidine

pyrrolidine

201

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

202

ONONO

Nitrosyl nitrite

onono

203

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

204

C₃H₂O₂

Propiolic acid

c3h2o2

205

CHOCOOH

oxo acetic acid

oaa

206

H₂SeO₄

Selenic acid

h2seo4

207

H₃PO₄

Phosphoric Acid

h3po4

208

C₄H₄O⁺

Furan cation

furan+

209

C₃H₄O₂

Methyl glyoxal

megly

210

HOCHCCHOH

allenediol

aldiol

211

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

212

CH₂CHOCHCH₂

Vinyl ether

vinylether

213

C₄H₈O

Furan, tetrahydro-

thf

214

C₄H₁₀O⁺

1-Butanol cation

butanol1+

215

ClONO₂

Chlorine nitrate

clono2

216

CCl₄⁺

Carbon tetrachloride cation

ccl4+

217

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

218

CF₃I

trifluoroiodomethane

cf3i

219

CBrCl₃

Methane, bromotrichloro-

cbrcl3

220

GeCl₄

Germanium Tetrachloride

gecl4

221

CCl₃I

trichloroiodomethane

ccl3i

222

CFClBrI

fluorochlorobromoiodomethane

cfclbri

223

CF₂I₂

difluorodiiodomethane

cf2i2

224

CCl₂I₂

dichlorodiiodomethane

ccl2i2

225

CBr₃I

tribromoiododmethane

cbr3i

226

CI₄

tetraiodomethane

ci4

227

SiI₄

silicon tetraiodide

sii4

228

HClO₄

perchloric acid

hclo4

229

CF₃OH

trifluoromethanol

cf3oh

230

CHClCCHCl

1,3-dichloroallene

chclcchcl

231

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

232

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

233

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

234

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

235

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

236

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

237

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

238

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

239

C₄H₉F

1-fluorobutane

butaf1

240

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

241

XeF₄

Xenon tetrafluoride

xef4

242

C₆H₅^-

phenyl anion

phenyl-

243

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

244

C₆H₆⁺

Benzene cation

c6h6+

245

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

246

C₆H₁₂

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

dmcb13t

247

C₆H₁₂

(Z)-hex-2-ene

z2hexene

248

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

249

C₄H₄N₂

Pyrazine

pyrazine

250

C₄H₄N₂

Pyridazine

pyridazine

251

C₅H₅N

E-2,4-pentadienenitrile

bdcn

252

C₅H₅N

Pyridine

pyridine

253

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

254

Li₂CO₃

Lithium Carbonate

li2co3

255

Na₂CO₃

Sodium Carbonate

na2co3

256

C₄H₄O₂

2(5H)-Furanone

furanone

257

C₅H₆O

2-methylfuran

furan2m

258

C₅H₆O

3-Methylfuran

furan3m

259

C₄H₆O₂

Crotonic Acid

crot

260

C₄H₇NO

Ethoxyacetonitrile

etoaccn

261

C₃H₇ONO

Propyl nitrite

prono

262

C₅H₁₂O

2-Pentanol

peol2

263

C₅H₁₂O

Butane, 1-methoxy-

meobu

264

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

265

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

266

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

267

C₂FCl₃

fluorotrichloroethene

c2fcl3

268

SbCl₅

Antimony pentachloride

sbcl5

269

IF₅

pentafluoroiodine

if5

270

CCl₃CHO

trichloroacetaldehyde

ccl3cho

271

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

272

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

273

C₄H₈Cl₂

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

c2211678

274

C₇H₈

cycloheptatriene

cht

275

C₇H₈

Quadricyclane

qucy

276

C₇H₁₄

cycloheptane

c7h14

277

C₆H₇N

2-Methylpyridine

278

C₆H₁₃N

2-Methylpiperidine

pip2m

279

C₆H₁₃N

cyclohexanamine

cham

280

C₆H₁₅N

triethylamine

tea

281

C₆H₅SH

Benzenethiol

phsh

282

C₄H₈O₂S

Sulfolane

sulfolane

283

CH(C₂H₃)₃

trivinyl methane

tvm

284

C₆H₁₂O

hexanal

c6h12o

285

C₃H₇OC₃H₇

di-n-propyl ether

propr

286

CHCl₂CClF₂

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

chcl2cclf2

287

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

288

C₈H₆

benzocyclobutadiene

bcbd

289

C₈H₆

Pentalene

pentalene

290

CH₃C₆H₄CH₃

meta-xylene

mxylene

291

CH₃C₆H₄CH₃

paraxylene

pxylene

292

C₆H₅CN

phenyl cyanide

phcn

293

C₄O₄^--

squarate dianion

c4o4--

294

C₆H₁₂O₂

Methyl pivalate

c598981

295

C₄F₄

tetrafluorcyclobutadiene

c4f4

296

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

297

CF₂ClCF₂Cl

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

cf2clcf2cl

298

CF₃CCl₃

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

cf3ccl3

299

IF₇

Iodine heptafluoride

if7

300

C₆H₄F₂

metadifluorobenzene

mdfb

301

C₉H₈

Indene

indene

302

C₉H₈

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

snt

303

C₉H₁₂

n-propyl benzene

prbz

304

C₅H₄N₄

purine

305

CH₃COC₆H₅

acetophenone

acph

306

C₃Cl₃N₃

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

c3cl3n3

307

C₄F₆

perfluorobutadiene

c4f6

308

Fe(CO)₅

Iron pentacarbonyl

ipc

309

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

310

C₁₂H₁₀

Heptalene

heptalene

311

C₁₄H₁₀

Phenanthrene

phenanthrene

312

C₁₆H₁₀

Pyrene

pyrene

313

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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