CCCBDB List of Species with completed calculations

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List of which calculations are completed at mPW1PW91 /aug-cc-pVDZ

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	He	Helium atom	¹S	K_h
10	He	Helium atom
11	He⁺	Helium atom cation	²S	K_h
12	HeH⁺	Helium hydride cation	¹Σ	C_∞v
13	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
14	Li	Lithium atom	²S	K_h
15	Li^-	Lithium atom anion	¹S	K_h
16	Li⁺	Lithium atom cation	¹S	K_h
17	Na	Sodium atom	²S	K_h
18	Na^-	Sodium atom anion	¹S	K_h
19	Na⁺	Sodium atom cation	¹S	K_h
20	LiH	Lithium Hydride	¹Σ	C_∞v
21	LiH⁺	lithium hydride cation	²Σ	C_∞v
22	NaH	sodium hydride	¹Σ	C_∞v
23	NaH⁺	sodium hydride cation	²Σ	C_∞v
24	Be	Beryllium atom	¹S	K_h
25	Be⁺	Beryllium atom cation	²S	K_h
26	Mg	Magnesium atom	¹S	K_h
27	Mg^-	Magnesium atom anion	²P	K_h
28	Mg⁺	Magnesium atom cation	²S	K_h
29	BeH	beryllium monohydride	²Σ	C_∞v
30	MgH	magnesium monohydride	²Σ	C_∞v
31	TiH	Titanium monohydride	⁴Φ	C_∞v
32	ZnH⁺	Zinc, protonated
33	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
34	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
35	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
36	BeH₂⁺	Beryllium dihydride cation
37	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
38	B	Boron atom	²P	K_h
39	B	Boron atom	⁴P	K_h
40	B⁺	Boron atom cation	¹S	K_h
41	Al	Aluminum atom	²P	K_h
42	Al^-	Aluminum atom anion	³P	K_h
43	Al⁺	Aluminum atom cation	¹S	K_h
44	Sc	Scandium atom	²D	K_h
45	Sc⁺	Scandium cation	³D	K_h
46	Ga	Gallium atom	²P
47	Ga^-	Gallium atom anion	³P	O_h
48	Ga⁺	Gallium atom cation	¹S
49	BH	Boron monohydride	¹Σ	C_∞v
50	BH	Boron monohydride	³Π	C_∞v
51	BH^-	boron monohydride anion	⁴Σ	C_∞v
52	AlH	aluminum monohydride	¹Σ	C_∞v
53	ScH	Scandium monohydride	¹Σ	C_∞v
54	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
55	GaH	Gallium monohydride	¹Σ	C_∞v
56	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
57	BH₂	boron dihydride	²A₁	C_2v
58	BH₂^-	boron dihydride anion	³B₁	C_2v
59	BH₂^-	boron dihydride anion	¹A₁	C_2v
60	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
61	AlH₂	aluminum dihydride	²A₁	C_2v
62	BH₃	boron trihydride	¹A₁^'	D_3h
63	BH₃⁺	boron trihydride cation	²B₂	C_2v
64	BH₃⁺	boron trihydride cation		C_2v
65	AlH₃	aluminum trihydride	¹A₁^'	D_3h
66	AlH₃^-	aluminum trihydride anion		C_3v
67	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
68	ScH₃	Scandium trihydride	¹A₁^'	D_3h
69	ScH₃	Scandium trihydride	¹A₁	C_3v
70	GaH₃	Gallium trihydride	¹A₁^'	D_3h
71	BH₄	borohydride	²B₂	C_2v
72	BH₄^-	borohydride anion	¹A₁	T_d
73	C	Carbon atom	³P₀	K_h
74	C	Carbon atom	³P₁	K_h
75	C^-	Carbon atom anion	²D	K_h
76	C⁺	Carbon atom cation	²P	K_h
77	Si	Silicon atom	³P	K_h
78	Si	Silicon atom	¹S	K_h
79	Si^-	Silicon atom anion	⁴S	K_h
80	Si⁺	Silicon atom cation	²P	K_h
81	Ge	Germanium atom	³P	K_h
82	Ge^-	Germanium anion	⁴S	K_h
83	Ge⁺	Germanium cation	²P	K_h
84	CH	Methylidyne	²Π_1/2	C_∞v
85	SiH	Silylidyne	²Π	C_∞v
86	SiH^-	silicon monohydride anion	³Σ	C_∞v
87	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
88	GeH	germylidene	²Π	C_∞v
89	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
90	CH₂	Methylene	³B₁	C_2v
91	CH₂	Methylene	³Σ_G	D_∞h
92	CH₂	Methylene	¹A₁	C_2v
93	CH₂^-	methylene anion	²B₁	C_2v
94	CH₂⁺	methylene cation	²A₁	C_2v
95	CH₂⁺	methylene cation	²Π	D_∞h
96	SiH₂	silicon dihydride	¹A₁	C_2v
97	SiH₂	silicon dihydride	³B₁	C_2v
98	GeH₂	germylene	¹A₁	C_2v
99	GeH₂^-	germylene anion	²B₁	C_2v
100	CH₃	Methyl radical	²A₁	D_3h
101	CH₃^-	methyl anion	¹A₁	C_3v
102	CH₃⁺	methyl cation	¹A₁^'	D_3h
103	SiH₃	Silyl radical	²A₁	C_3v
104	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
105	GeH₃	Germyl radical	²A₁	C_3v
106	GeH₃⁺	germyl cation	¹A₁^'	D_3h
107	CD₄	methane-d4	¹A₁	T_d
108	CH₂D₂	methane-d2	¹A₁	C_2v
109	CH₃D	methane-d	¹A₁	C_3v
110	CH₄	Methane	¹A₁	T_d
111	CH₄^-	Methane anion	²A₁	T_d
112	CH₄^-	Methane anion	²A₁	C_3v
113	CHD₃	methane-d3	¹A₁	C_3v
114	SiH₂D₂	silane-d2
115	SiH₄	Silane	¹A₁	T_d
116	GeH₄	Germane	¹A₁	T_d
117	SiH₅⁺	Silane, protonated
118	N	Nitrogen atom	⁴S	K_h
119	N^-	Nitrogen atom anion	³S	K_h
120	N⁺	Nitrogen atom cation	³P	K_h
121	P	Phosphorus atom	⁴S	K_h
122	P^-	Phosphorus atom anion	³P	K_h
123	P⁺	Phosphorus atom cation	³P	K_h
124	V	Vanadium atom	⁴F	K_h
125	V⁺	Vanadium atom cation	⁵D	K_h
126	As	Arsenic atomic	⁴S	K_h
127	As^-	Arsenic anion	³P	K_h
128	As⁺	Arsenic cation	³P	K_h
129	NH	Imidogen	³Σ^-	C_∞v
130	PH	phosphorus monohydride	³Σ^-	C_∞v
131	AsH	Arsenic monohydride	³Σ	C_∞v
132	AsH	Arsenic monohydride	¹Σ	C_∞v
133	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
134	ND₂	Amidogen-d2	²B₁	C_2v
135	NH₂	Amino radical	²B₁	C_2v
136	NH₂⁺	Amino cation	³B₁	C_2v
137	NH₂⁺	Amino cation	¹A₁	C_2v
138	PH₂	Phosphino radical	²B₁	C_2v
139	AsH₂	Arsenic dihydride	²A₁	C_2v
140	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
141	ND₃	Ammonia-d3	¹A₁	C_3v
142	NH₃	Ammonia	¹A₁	C_3v
143	NH₃^-	Ammonia anion	²A₁	C_3v
144	NH₃⁺	ammonia cation	²A₂^"	D_3h
145	PH₃	Phosphine	¹A₁	C_3v
146	PH₃⁺	Phosphine cation	²A₁	C_3v
147	AsH₃	Arsine	¹A₁	C_3v
148	AsH₃⁺	Arsine cation	²A₁	C_3v
149	AsH₄⁺	Arsonium
150	NH₄	Ammonium radical
151	NH₄⁺	ammonium cation	¹A₁	T_d
152	PH₄	Phosphoranyl radical
153	PH₄⁺	phosphonium cation
154	O	Oxygen atom	³S	K_h
155	O^-	Oxygen atom anion	²P	K_h
156	O⁺	Oxygen atom cation	⁴S	K_h
157	S	Sulfur atom	³P	K_h
158	S	Sulfur atom
159	S^-	Sulfur atom anion	²P	K_h
160	S⁺	Sulfur atom cation	⁴S	K_h
161	Se	Selenium atom	³P	K_h
162	Se^-	Selenium atom anion	²P	K_h
163	Se⁺	Selenium atom cation	⁴S	K_h
164	DO	Hydroxyl-d	²Π	C_∞v
165	OH	Hydroxyl radical	²Π	C_∞v
166	OH^-	hydroxide anion	¹Σ	C_∞v
167	OH⁺	hydoxyl cation	³Σ	C_∞v
168	DS	Mercapto-d	²Π	C_∞v
169	HS	Mercapto radical	²Π	C_∞v
170	HS^-	mercapto anion	¹Σ	C_∞v
171	HS⁺	sulfur monohydride cation	³Σ	C_∞v
172	CrH	Chromium hydride	⁶Σ	C_∞v
173	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
174	HSe	Selenium monohydride	²Π	C_∞v
175	HSe^-	selenium monohydride anion	¹Σ	C_∞v
176	HSe⁺	selenium monohydride cation	³Σ	C_∞v
177	D₂O	Deuterium oxide	¹A₁	C_2v
178	H₂O	Water	¹A₁	C_2v
179	H₂O^-	water anion	²A₁	C_2v
180	H₂O^-	water anion	²A^'	C_s
181	H₂O⁺	water cation	²B₁	C_2v
182	HDO	Water-d1	¹A₁	C_2v
183	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
184	H₂S	Hydrogen sulfide	¹A₁	C_2v
185	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
186	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
187	H₂Se	Hydrogen selenide	¹A₁	C_2v
188	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
189	H₃O⁺	hydronium cation	¹A₁	C_3v
190	H₃S⁺	Sulfonium cation	¹A₁	C_3v
191	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
192	F	Fluorine atom	²P	K_h
193	F^-	Fluorine atom anion	¹S	K_h
194	F⁺	Fluorine atom cation	³S	K_h
195	F⁺	Fluorine atom cation	¹D	K_h
196	Cl	Chlorine atom	²P	K_h
197	Cl^-	Chlorine atom anion	¹S	K_h
198	Cl⁺	Chlorine atom cation	³P	K_h
199	Cl⁺	Chlorine atom cation	¹D	K_h
200	Br	Bromine atom	²P	K_h
201	Br^-	Bromine atom anion	¹S	K_h
202	Br⁺	Bromine atom cation	³P	K_h
203	DF	Hydrofluoric acid-d	¹Σ	C_∞v
204	HF	Hydrogen fluoride	¹Σ	C_∞v
205	HF^-	hydrogen fluoride anion	²Σ	C_∞v
206	HF⁺	hydrogen fluoride cation	²Π	C_∞v
207	DCl	Hydrochloric acid-d	¹Σ	C_∞v
208	HCl	Hydrogen chloride	¹Σ	C_∞v
209	HCl^-	hydrogen chloride anion	²Σ	C_∞v
210	HCl⁺	hydrogen chloride cation	²Π	C_∞v
211	HBr	hydrogen bromide	¹Σ	C_∞v
212	HBr^-	hydrogen bromide anion	²Σ	C_∞v
213	HBr⁺	hydrogen bromide cation	²Π	C_∞v
214	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
215	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
216	Ne	Neon atom	¹S	K_h
217	Ne	Neon atom
218	Ne^-	Neon atom anion	²S	K_h
219	Ne⁺	Neon atom cation	²P	K_h
220	Ar	Argon atom	¹S	K_h
221	Ar^-	Argon atom anion	²S	K_h
222	Ar⁺	Argon atom cation	²P	K_h
223	Kr	Krypton atom	¹S	K_h
224	Kr⁺	Krypton cation	²P	K_h
225	HeLi⁺	Helium Lithium cation
226	NeH	neon hydrogen	²Σ	C_∞v
227	ArH⁺	Argon hydride cation	¹Σ	C_∞v
228	KrH⁺	Protonated Krypton	¹Σ	C_∞v
229	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
230	Li₂	Lithium diatomic	¹Σ_g	D_∞v
231	NaLi	lithium sodium	¹Σ	C_∞v
232	Na₂	Sodium diatomic	¹Σ_g	D_∞h
233	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
234	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
235	LiBe	Lithium Beryllium	²Σ	C_∞v
236	LiMg	Lithium magnesium	²Σ	C_∞v
237	NaBe	Sodium Beryllium	²Σ	C_∞v
238	NaMg	Sodium Magnesium	²Σ	C_∞v
239	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
240	Be₂	Beryllium diatomic	³Π_g	D_∞h
241	BeMg	Beryllium Magnesium	¹Σ	C_∞v
242	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
243	LiB	Lithium boride	³Π	C_∞v
244	LiAl	Lithium Aluminum
245	NaAl	Sodium aluminum	¹Σ	C_∞v
246	BeB	Beryllium monoboride	²Π	C_∞v
247	B₂	Boron diatomic	³Σ_g	D_∞h
248	B₂	Boron diatomic	¹Σ_g	D_∞h
249	B₂	Boron diatomic	⁵Σ_u	D_∞h
250	B₂⁺	Boron diatomic cation	²Π	D_∞h
251	BAl	Boron Aluminum	³Σ	C_∞v
252	Al₂	Aluminum diatomic	³Σ_g	D_∞h
253	BGa	Boron Gallium	³Σ	C_∞v
254	AlGa	Aluminum Gallium	³Σ	C_∞v
255	AlGa	Aluminum Gallium	¹Σ	C_∞v
256	Ga₂	Gallium diatomic	³P_iu
257	HBBH	Diborane(2)	³Σ_G	D_∞h
258	LiBH₄	Lithium borohydride	¹A₁	C_3v
259	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
260	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
261	B₂H₆	Diborane	¹A_g	D_2h
262	B₂H₆⁺	Diborane cation
263	Al₂H₆	dialane	¹A_G	D_2h
264	Ga₂H₆	digallane	¹A_G	D_2h
265	LiC	Lithium Carbide	⁴Σ	C_∞v
266	BeC	Beryllium Carbide	³Σ^-	C_∞v
267	BeC	Beryllium Carbide
268	BC	boron monocarbide	⁴Σ^-	C_∞v
269	AlC	Aluminum carbide	⁴Σ	C_∞v
270	BSi	Boron silicide	⁴Σ	C_∞v
271	BSi	Boron silicide	²Σ	C_∞v
272	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
273	C₂	Carbon diatomic	³Σ_g^-
274	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
275	SiC	silicon monocarbide	³Σ	C_∞v
276	SiC	silicon monocarbide	¹Σ	C_∞v
277	Si₂	Silicon diatomic	³Σ_g	D_∞h
278	GeC	Germanium monocarbide	¹Σ	C_∞v
279	GeC	Germanium monocarbide
280	SiGe	Silicon Germanium
281	Ge₂	Germanium diatomic	³Σ_g	D_∞h
282	C₂H	Ethynyl radical	²Σ	C_∞v
283	C₂H^-	Ethynyl anion	¹Σ	C_∞v
284	C₂H₂	Acetylene	¹Σ_g	D_∞h
285	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
286	C₂H₂⁺	acetylene cation
287	CCH₂	vinylidene	³B₂	C_2v
288	H₂CC^-	vinylidene anion
289	HCCH^-	acetylene anion
290	HCCH^-	acetylene anion
291	Si₂H₂	disilyne
292	Si₂H₂	disilyne
293	Si₂H₂	disilyne
294	Si₂H₂	disilyne
295	CH₃Li	methyl lithium	¹A₁	C_3v
296	CH₂BH	methyleneborane	¹A₁	C_2v
297	C₂H₃	vinyl	²A^'	C_s
298	C₂H₃^-	vinyl anion	¹A^'	C_s
299	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
300	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
301	C₂H₄	Ethylene	¹A_g	D_2h
302	C₂H₄^-	Ethylene anion	²A_g	C_2h
303	C₂H₄⁺	Ethylene cation	²B₃	D₂
304	Si₂H₄	Disilene
305	Si₂H₄	Disilene
306	Si₂H₄	Disilene
307	CH₃BH₂	methylborane	¹A^'	C_s
308	C₂H₅	Ethyl radical	²A^'	C_s
309	C₂H₅^-	Ethyl anion	¹A^'	C_s
310	C₂H₆	Ethane	¹A_1g	D_3d
311	C₂H₆	Ethane	¹A₁^'	D_3h
312	C₂H₆⁺	ethane cation	²B_g	C_2h
313	C₂H₆⁺	ethane cation	²A_g	C_i
314	CH₃SiH₃	methyl silane	¹A₁	C₃
315	Si₂H₆	disilane	¹E_u	D_3d
316	GeH₃CH₃	methyl germane	¹A₁	C_3v
317	C₂H₇⁺	Ethane, protonated	¹A	C₂
318	LiN	Lithium Nitride	³Σ	C_∞v
319	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
320	LiP	Lithium monophosphide
321	LiP	Lithium monophosphide
322	BeN	Beryllium mononitride	⁴Σ	C_∞v
323	BeN	Beryllium mononitride	²Π	C_∞v
324	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
325	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
326	MgN	Magnesium Nitride
327	MgN	Magnesium Nitride
328	BP	Boron monophosphide	³Π	C_∞v
329	BP	Boron monophosphide	¹Σ	C_∞v
330	AlP	Aluminum monophosphide	³Σ	C_∞v
331	AlP	Aluminum monophosphide	³Π	C_∞v
332	AlP	Aluminum monophosphide	¹Σ	C_∞v
333	GaN	Gallium mononitride	³Π	C_∞v
334	GaN	Gallium mononitride	¹Σ	C_∞v
335	GaP	Gallium monophosphide	³Σ	C_∞v
336	GaP	Gallium monophosphide	¹Σ	C_∞v
337	GaAs	Gallium arsenide	³Π
338	GaAs	Gallium arsenide	¹Σ
339	BN	boron nitride	³Π	C_∞v
340	BN	boron nitride	¹Σ	C_∞v
341	CN	Cyano radical	²Σ	C_∞v
342	CN^-	cyanide anion	¹Σ	C_∞v
343	CP	Carbon monophosphide	²Σ	C_∞v
344	SiN	Silicon nitride	²Σ	C_∞v
345	SiP	Silicon monophosphide	²Π	C_∞v
346	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
347	N₂	Nitrogen diatomic
348	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
349	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
350	PN	Phosphorus mononitride	¹Σ	C_∞v
351	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
352	AsN	Arsenic mononitride	¹Σ	C_∞v
353	AsP	Arsenic monophosphide	¹Σ	C_∞v
354	As₂	Arsenic diatomic	¹Σ_g	D_∞h
355	HCN	Hydrogen cyanide	¹Σ	C_∞v
356	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
357	HNC⁺	hydrogen isocyanide cation
358	HCP	Phosphaethyne	¹Σ	C_∞v
359	HCP⁺	Phosphaethyne cation
360	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
361	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
362	LiNH₂	lithium amide
363	HBNH	Boranimine	¹Σ	C_∞v
364	CNH₂	Aminomethylidyne radical	²B₂	C_2v
365	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
366	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
367	HCNH	methyleneazane	²A^'	CS cis
368	HCNH	methyleneazane	²A^'	CS trans
369	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
370	H₂NN	Isodiazene
371	N₂H₂	(E)-diazene	¹A_g	C_2h
372	N₂H₂	(Z)-Diazene	¹A₁	C_2v
373	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
374	CH₂NH	Methanimine	¹A^'	C_s
375	CH₂NH⁺	Methanimine cation
376	CHNH₂	aminomethylene
377	CHNH₂⁺	Aminocarbene cation
378	CH₂PH	Phosphaethene	¹A^'	C_s
379	BH₂NH₂	Boranamine
380	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
381	N₂H₄	Hydrazine	¹A	C₂
382	N₂H₄⁺	hydrazine cation	²A_G	C_2h
383	P₂H₄	Diphosphine	¹A	C₂
384	CH₃NH₂	methyl amine	¹A^'	C_s
385	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
386	CH₃PH₂	Methyl phosphine	¹A^'	C_s
387	SiH₃NH₂	Silane, amino
388	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
389	BH₃PH₃	borane phosphine
390	BH₃NH₃	borane ammonia	¹A₁	C_3v
391	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
392	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
393	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
394	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
395	N₂H₇⁺	ammonia ammonium dimer
396	LiO	lithium oxide	²Σ	C_∞v
397	LiS	Lithium monosulfide	²Π	C_∞v
398	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
399	NaO	sodium monoxide	²Σ	C_∞v
400	NaS	Sodium sulfide	²Π	C_∞v
401	LiSe	Lithium monoselenide
402	BeO	beryllium oxide	¹Σ	C_∞v
403	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
404	BeS	beryllium sulfide	¹Σ	C_∞v
405	MgO	magnesium oxide	¹Σ⁺	C_∞v
406	MgS	magnesium sulfide	¹Σ	C_∞v
407	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
408	BO	boron monoxide	²Σ	C_∞v
409	AlO	Aluminum monoxide	²Σ	C_∞v
410	BS	boron sulfide	²Σ	C_∞v
411	AlS	Aluminum sulfide	²Σ	C_∞v
412	ScO	Scandium monoxide	²Σ	C_∞v
413	GaO	Gallium monoxide	²Σ	C_∞v
414	GaS	Gallium monosulfide
415	CO	Carbon monoxide	¹Σ	C_∞v
416	CO	Carbon monoxide	³Π	C_∞v
417	CO^-	carbon monoxide anion	²Π	C_∞v
418	CO⁺	carbon monoxide cation	²Σ	C_∞v
419	CS	carbon monosulfide	¹Σ	C_∞v
420	SiO	Silicon monoxide	¹Σ	C_∞v
421	SiS	silicon monosulfide	¹Σ	C_∞v
422	TiO	Titanium monoxide	³Δ	C_∞v
423	CSe	Carbon monoselenide	¹Σ	C_∞v
424	GeO	Germanium monoxide	¹Σ	C_∞v
425	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
426	GeS	Germanium monosulfide	¹Σ	C_∞v
427	SiSe	Silicon Monoselenide
428	SiSe⁺	Silicon Monoselenide cation
429	GeSe	Germanium monoselenide
430	NO	Nitric oxide	²Π	C_∞v
431	NO^-	nitric oxide anion	³Σ	C_∞v
432	NO⁺	nitric oxide cation	¹Σ	C_∞v
433	NS	Mononitrogen monosulfide	²Π	C_∞v
434	NS^-	nitrogen sulfide anion	³Σ	C_∞v
435	PO	Phosphorus monoxide	²Π	C_∞v
436	PS	phosphorus sulfide	²Σ	C_∞v
437	VO	Vanadium monoxide	⁴Σ^-
438	AsO	Arsenic monoxide	²Π	C_∞v
439	NSe	Nitrogen monoselenide	²Π	C_∞v
440	AsS	Arsenic monosulfide	²Π	C_∞v
441	PSe	Phosphorus monoselenide	²Π	C_∞v
442	AsSe	Arsenic monoselenide	²Π	C_∞v
443	O₂	Oxygen diatomic	³Σ_g	D_∞h
444	O₂	Oxygen diatomic	¹Δ_g	D_∞h
445	O₂^-	oxygen diatomic anion	²Π	D_∞h
446	O₂^--	dioxygen dianion
447	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
448	SO	Sulfur monoxide	³Σ	C_∞v
449	SO	Sulfur monoxide	¹Σ	C_∞v
450	SO⁺	sulfur monoxide cation	²Π	C_∞v
451	S₂	Sulfur diatomic	³Σ_g	D_∞h
452	SeO	Selenium monoxide	³Σ	C_∞v
453	SeS	Selenium monosulfide	³Σ	C_∞v
454	Se₂	Selenium diatomic	³Σ_g	D_∞h
455	LiOH	lithium hydroxide	¹Σ	C_∞v
456	NaOH	sodium hydroxide	¹Σ	C_∞v
457	BeOH	beryllium monohydroxide	²A^'	C_s
458	BeOH	beryllium monohydroxide	²Σ	C_∞v
459	MgOH	magnesium hydroxide	²A^'	C_s
460	HBO	Boron hydride oxide	¹Σ	C_∞v
461	HBS	hydrogen boron sulfide	¹Σ	C_∞v
462	COH	Hydroxymethylidyne
463	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
464	HCO	Formyl radical	²A^'	C_s
465	HCO^-	formyl anion	¹A^'	C_s
466	HCO⁺	Formyl cation	¹Σ	C_∞v
467	HNO	Nitrosyl hydride	¹A^'	C_s
468	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
469	NOH	Hydroxyimidogen	³A^"	C_s
470	NOH⁺	O-protonated nitric oxide	²A^'	C_s
471	HNS	Sulfur imide	¹A^'	C_s
472	HNS^-	Sulfur imide anion	²A	C_s
473	HO₂	Hydroperoxy radical	²A^"	C_s
474	HO₂⁺	Hydroperoxy cation	³A^"	C_s
475	HSO⁺	Sulfur Monoxide, S-protonated
476	SOH	Sulfur Hydroxide
477	SOH⁺	Sulfur Monoxide, protonated
478	HS₂	Thiosulfeno radical	²A^"	C_s
479	H₂CO	Formaldehyde	¹A₁	C_2v
480	H₂CO^-	formaldehyde anion	²A^'	C_s
481	H₂CO^-	formaldehyde anion
482	H₂CO⁺	formaldehyde cation	²B₂	C_2v
483	HOCH	hydroxycarbene	¹A^'	CS trans
484	HOCH	hydroxycarbene	¹A^'	CS cis
485	H₂CS	Thioformaldehyde	¹A₁	C_2v
486	H₂CS^-	thioformaldehyde anion
487	H₂CS^-	thioformaldehyde anion
488	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
489	H₂CSe	Selenoformaldehyde
490	H₂NO	nitroxide	²B₁	C_2v
491	H₂NO	nitroxide	²A^'	C_s
492	H₂O₂	Hydrogen peroxide	¹A	C₂
493	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
494	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
495	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
496	H₂OO	water oxide
497	HOSH	hydrogen thioperoxide
498	H₂S₂	Disulfane	¹A	C₂
499	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
500	H₂Se₂	hydrogen diselenide

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

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

Na⁺

Sodium atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Beryllium atom

¹S

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

AlH

aluminum monohydride

¹Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

AlH₂

aluminum dihydride

²A₁

C_2v

BH₃

boron trihydride

¹A₁^'

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

C_3v

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

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

SiH

Silylidyne

²Π

C_∞v

SiH^-

silicon monohydride anion

³Σ

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

SiH₂

silicon dihydride

¹A₁

C_2v

SiH₂

silicon dihydride

³B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

GeH₂^-

germylene anion

²B₁

C_2v

100

CH₃

Methyl radical

²A₁

D_3h

101

CH₃^-

methyl anion

¹A₁

C_3v

102

CH₃⁺

methyl cation

¹A₁^'

D_3h

103

SiH₃

Silyl radical

²A₁

C_3v

104

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

105

GeH₃

Germyl radical

²A₁

C_3v

106

GeH₃⁺

germyl cation

¹A₁^'

D_3h

107

CD₄

methane-d4

¹A₁

T_d

108

CH₂D₂

methane-d2

¹A₁

C_2v

109

CH₃D

methane-d

¹A₁

C_3v

110

CH₄

Methane

¹A₁

T_d

111

CH₄^-

Methane anion

²A₁

T_d

112

CH₄^-

Methane anion

²A₁

C_3v

113

CHD₃

methane-d3

¹A₁

C_3v

114

SiH₂D₂

silane-d2

115

SiH₄

Silane

¹A₁

T_d

116

GeH₄

Germane

¹A₁

T_d

117

SiH₅⁺

Silane, protonated

118

Nitrogen atom

⁴S

K_h

119

N^-

Nitrogen atom anion

³S

K_h

120

N⁺

Nitrogen atom cation

³P

K_h

121

Phosphorus atom

⁴S

K_h

122

P^-

Phosphorus atom anion

³P

K_h

123

P⁺

Phosphorus atom cation

³P

K_h

124

Vanadium atom

⁴F

K_h

125

V⁺

Vanadium atom cation

⁵D

K_h

126

Arsenic atomic

⁴S

K_h

127

As^-

Arsenic anion

³P

K_h

128

As⁺

Arsenic cation

³P

K_h

129

Imidogen

³Σ^-

C_∞v

130

phosphorus monohydride

³Σ^-

C_∞v

131

AsH

Arsenic monohydride

³Σ

C_∞v

132

AsH

Arsenic monohydride

¹Σ

C_∞v

133

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

134

ND₂

Amidogen-d2

²B₁

C_2v

135

NH₂

Amino radical

²B₁

C_2v

136

NH₂⁺

Amino cation

³B₁

C_2v

137

NH₂⁺

Amino cation

¹A₁

C_2v

138

PH₂

Phosphino radical

²B₁

C_2v

139

AsH₂

Arsenic dihydride

²A₁

C_2v

140

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

141

ND₃

Ammonia-d3

¹A₁

C_3v

142

NH₃

Ammonia

¹A₁

C_3v

143

NH₃^-

Ammonia anion

²A₁

C_3v

144

NH₃⁺

ammonia cation

²A₂^"

D_3h

145

PH₃

Phosphine

¹A₁

C_3v

146

PH₃⁺

Phosphine cation

²A₁

C_3v

147

AsH₃

Arsine

¹A₁

C_3v

148

AsH₃⁺

Arsine cation

²A₁

C_3v

149

AsH₄⁺

Arsonium

150

NH₄

Ammonium radical

151

NH₄⁺

ammonium cation

¹A₁

T_d

152

PH₄

Phosphoranyl radical

153

PH₄⁺

phosphonium cation

154

Oxygen atom

³S

K_h

155

O^-

Oxygen atom anion

²P

K_h

156

O⁺

Oxygen atom cation

⁴S

K_h

157

Sulfur atom

³P

K_h

158

Sulfur atom

159

S^-

Sulfur atom anion

²P

K_h

160

S⁺

Sulfur atom cation

⁴S

K_h

161

Selenium atom

³P

K_h

162

Se^-

Selenium atom anion

²P

K_h

163

Se⁺

Selenium atom cation

⁴S

K_h

164

Hydroxyl-d

²Π

C_∞v

165

Hydroxyl radical

²Π

C_∞v

166

OH^-

hydroxide anion

¹Σ

C_∞v

167

OH⁺

hydoxyl cation

³Σ

C_∞v

168

Mercapto-d

²Π

C_∞v

169

Mercapto radical

²Π

C_∞v

170

HS^-

mercapto anion

¹Σ

C_∞v

171

HS⁺

sulfur monohydride cation

³Σ

C_∞v

172

CrH

Chromium hydride

⁶Σ

C_∞v

173

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

174

HSe

Selenium monohydride

²Π

C_∞v

175

HSe^-

selenium monohydride anion

¹Σ

C_∞v

176

HSe⁺

selenium monohydride cation

³Σ

C_∞v

177

D₂O

Deuterium oxide

¹A₁

C_2v

178

H₂O

Water

¹A₁

C_2v

179

H₂O^-

water anion

²A₁

C_2v

180

H₂O^-

water anion

²A^'

C_s

181

H₂O⁺

water cation

²B₁

C_2v

182

HDO

Water-d1

¹A₁

C_2v

183

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

184

H₂S

Hydrogen sulfide

¹A₁

C_2v

185

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

186

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

187

H₂Se

Hydrogen selenide

¹A₁

C_2v

188

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

189

H₃O⁺

hydronium cation

¹A₁

C_3v

190

H₃S⁺

Sulfonium cation

¹A₁

C_3v

191

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

192

Fluorine atom

²P

K_h

193

F^-

Fluorine atom anion

¹S

K_h

194

F⁺

Fluorine atom cation

³S

K_h

195

F⁺

Fluorine atom cation

¹D

K_h

196

Chlorine atom

²P

K_h

197

Cl^-

Chlorine atom anion

¹S

K_h

198

Cl⁺

Chlorine atom cation

³P

K_h

199

Cl⁺

Chlorine atom cation

¹D

K_h

200

Bromine atom

²P

K_h

201

Br^-

Bromine atom anion

¹S

K_h

202

Br⁺

Bromine atom cation

³P

K_h

203

Hydrofluoric acid-d

¹Σ

C_∞v

204

Hydrogen fluoride

¹Σ

C_∞v

205

HF^-

hydrogen fluoride anion

²Σ

C_∞v

206

HF⁺

hydrogen fluoride cation

²Π

C_∞v

207

DCl

Hydrochloric acid-d

¹Σ

C_∞v

208

HCl

Hydrogen chloride

¹Σ

C_∞v

209

HCl^-

hydrogen chloride anion

²Σ

C_∞v

210

HCl⁺

hydrogen chloride cation

²Π

C_∞v

211

HBr

hydrogen bromide

¹Σ

C_∞v

212

HBr^-

hydrogen bromide anion

²Σ

C_∞v

213

HBr⁺

hydrogen bromide cation

²Π

C_∞v

214

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

215

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

216

Neon atom

¹S

K_h

217

Neon atom

218

Ne^-

Neon atom anion

²S

K_h

219

Ne⁺

Neon atom cation

²P

K_h

220

Argon atom

¹S

K_h

221

Ar^-

Argon atom anion

²S

K_h

222

Ar⁺

Argon atom cation

²P

K_h

223

Krypton atom

¹S

K_h

224

Kr⁺

Krypton cation

²P

K_h

225

HeLi⁺

Helium Lithium cation

226

NeH

neon hydrogen

²Σ

C_∞v

227

ArH⁺

Argon hydride cation

¹Σ

C_∞v

228

KrH⁺

Protonated Krypton

¹Σ

C_∞v

229

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

230

Li₂

Lithium diatomic

¹Σ_g

D_∞v

231

NaLi

lithium sodium

¹Σ

C_∞v

232

Na₂

Sodium diatomic

¹Σ_g

D_∞h

233

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

234

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

235

LiBe

Lithium Beryllium

²Σ

C_∞v

236

LiMg

Lithium magnesium

²Σ

C_∞v

237

NaBe

Sodium Beryllium

²Σ

C_∞v

238

NaMg

Sodium Magnesium

²Σ

C_∞v

239

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

240

Be₂

Beryllium diatomic

³Π_g

D_∞h

241

BeMg

Beryllium Magnesium

¹Σ

C_∞v

242

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

243

LiB

Lithium boride

³Π

C_∞v

244

LiAl

Lithium Aluminum

245

NaAl

Sodium aluminum

¹Σ

C_∞v

246

BeB

Beryllium monoboride

²Π

C_∞v

247

B₂

Boron diatomic

³Σ_g

D_∞h

248

B₂

Boron diatomic

¹Σ_g

D_∞h

249

B₂

Boron diatomic

⁵Σ_u

D_∞h

250

B₂⁺

Boron diatomic cation

²Π

D_∞h

251

BAl

Boron Aluminum

³Σ

C_∞v

252

Al₂

Aluminum diatomic

³Σ_g

D_∞h

253

BGa

Boron Gallium

³Σ

C_∞v

254

AlGa

Aluminum Gallium

³Σ

C_∞v

255

AlGa

Aluminum Gallium

¹Σ

C_∞v

256

Ga₂

Gallium diatomic

³P_iu

257

HBBH

Diborane(2)

³Σ_G

D_∞h

258

LiBH₄

Lithium borohydride

¹A₁

C_3v

259

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

260

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

261

B₂H₆

Diborane

¹A_g

D_2h

262

B₂H₆⁺

Diborane cation

263

Al₂H₆

dialane

¹A_G

D_2h

264

Ga₂H₆

digallane

¹A_G

D_2h

265

LiC

Lithium Carbide

⁴Σ

C_∞v

266

BeC

Beryllium Carbide

³Σ^-

C_∞v

267

BeC

Beryllium Carbide

268

boron monocarbide

⁴Σ^-

C_∞v

269

AlC

Aluminum carbide

⁴Σ

C_∞v

270

BSi

Boron silicide

⁴Σ

C_∞v

271

BSi

Boron silicide

²Σ

C_∞v

272

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

273

C₂

Carbon diatomic

³Σ_g^-

274

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

275

SiC

silicon monocarbide

³Σ

C_∞v

276

SiC

silicon monocarbide

¹Σ

C_∞v

277

Si₂

Silicon diatomic

³Σ_g

D_∞h

278

GeC

Germanium monocarbide

¹Σ

C_∞v

279

GeC

Germanium monocarbide

280

SiGe

Silicon Germanium

281

Ge₂

Germanium diatomic

³Σ_g

D_∞h

282

C₂H

Ethynyl radical

²Σ

C_∞v

283

C₂H^-

Ethynyl anion

¹Σ

C_∞v

284

C₂H₂

Acetylene

¹Σ_g

D_∞h

285

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

286

C₂H₂⁺

acetylene cation

287

CCH₂

vinylidene

³B₂

C_2v

288

H₂CC^-

vinylidene anion

289

HCCH^-

acetylene anion

290

HCCH^-

acetylene anion

291

Si₂H₂

disilyne

292

Si₂H₂

disilyne

293

Si₂H₂

disilyne

294

Si₂H₂

disilyne

295

CH₃Li

methyl lithium

¹A₁

C_3v

296

CH₂BH

methyleneborane

¹A₁

C_2v

297

C₂H₃

vinyl

²A^'

C_s

298

C₂H₃^-

vinyl anion

¹A^'

C_s

299

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

300

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

301

C₂H₄

Ethylene

¹A_g

D_2h

302

C₂H₄^-

Ethylene anion

²A_g

C_2h

303

C₂H₄⁺

Ethylene cation

²B₃

D₂

304

Si₂H₄

Disilene

305

Si₂H₄

Disilene

306

Si₂H₄

Disilene

307

CH₃BH₂

methylborane

¹A^'

C_s

308

C₂H₅

Ethyl radical

²A^'

C_s

309

C₂H₅^-

Ethyl anion

¹A^'

C_s

310

C₂H₆

Ethane

¹A_1g

D_3d

311

C₂H₆

Ethane

¹A₁^'

D_3h

312

C₂H₆⁺

ethane cation

²B_g

C_2h

313

C₂H₆⁺

ethane cation

²A_g

C_i

314

CH₃SiH₃

methyl silane

¹A₁

C₃

315

Si₂H₆

disilane

¹E_u

D_3d

316

GeH₃CH₃

methyl germane

¹A₁

C_3v

317

C₂H₇⁺

Ethane, protonated

¹A

C₂

318

LiN

Lithium Nitride

³Σ

C_∞v

319

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

320

LiP

Lithium monophosphide

321

LiP

Lithium monophosphide

322

BeN

Beryllium mononitride

⁴Σ

C_∞v

323

BeN

Beryllium mononitride

²Π

C_∞v

324

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

325

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

326

MgN

Magnesium Nitride

327

MgN

Magnesium Nitride

328

Boron monophosphide

³Π

C_∞v

329

Boron monophosphide

¹Σ

C_∞v

330

AlP

Aluminum monophosphide

³Σ

C_∞v

331

AlP

Aluminum monophosphide

³Π

C_∞v

332

AlP

Aluminum monophosphide

¹Σ

C_∞v

333

GaN

Gallium mononitride

³Π

C_∞v

334

GaN

Gallium mononitride

¹Σ

C_∞v

335

GaP

Gallium monophosphide

³Σ

C_∞v

336

GaP

Gallium monophosphide

¹Σ

C_∞v

337

GaAs

Gallium arsenide

³Π

338

GaAs

Gallium arsenide

¹Σ

339

boron nitride

³Π

C_∞v

340

boron nitride

¹Σ

C_∞v

341

Cyano radical

²Σ

C_∞v

342

CN^-

cyanide anion

¹Σ

C_∞v

343

Carbon monophosphide

²Σ

C_∞v

344

SiN

Silicon nitride

²Σ

C_∞v

345

SiP

Silicon monophosphide

²Π

C_∞v

346

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

347

N₂

Nitrogen diatomic

348

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

349

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

350

Phosphorus mononitride

¹Σ

C_∞v

351

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

352

AsN

Arsenic mononitride

¹Σ

C_∞v

353

AsP

Arsenic monophosphide

¹Σ

C_∞v

354

As₂

Arsenic diatomic

¹Σ_g

D_∞h

355

HCN

Hydrogen cyanide

¹Σ

C_∞v

356

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

357

HNC⁺

hydrogen isocyanide cation

358

HCP

Phosphaethyne

¹Σ

C_∞v

359

HCP⁺

Phosphaethyne cation

360

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

361

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

362

LiNH₂

lithium amide

363

HBNH

Boranimine

¹Σ

C_∞v

364

CNH₂

Aminomethylidyne radical

²B₂

C_2v

365

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

366

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

367

HCNH

methyleneazane

²A^'

CS cis

368

HCNH

methyleneazane

²A^'

CS trans

369

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

370

H₂NN

Isodiazene

371

N₂H₂

(E)-diazene

¹A_g

C_2h

372

N₂H₂

(Z)-Diazene

¹A₁

C_2v

373

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

374

CH₂NH

Methanimine

¹A^'

C_s

375

CH₂NH⁺

Methanimine cation

376

CHNH₂

aminomethylene

377

CHNH₂⁺

Aminocarbene cation

378

CH₂PH

Phosphaethene

¹A^'

C_s

379

BH₂NH₂

Boranamine

380

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

381

N₂H₄

Hydrazine

¹A

C₂

382

N₂H₄⁺

hydrazine cation

²A_G

C_2h

383

P₂H₄

Diphosphine

¹A

C₂

384

CH₃NH₂

methyl amine

¹A^'

C_s

385

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

386

CH₃PH₂

Methyl phosphine

¹A^'

C_s

387

SiH₃NH₂

Silane, amino

388

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

389

BH₃PH₃

borane phosphine

390

BH₃NH₃

borane ammonia

¹A₁

C_3v

391

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

392

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

393

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

394

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

395

N₂H₇⁺

ammonia ammonium dimer

396

LiO

lithium oxide

²Σ

C_∞v

397

LiS

Lithium monosulfide

²Π

C_∞v

398

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

399

NaO

sodium monoxide

²Σ

C_∞v

400

NaS

Sodium sulfide

²Π

C_∞v

401

LiSe

Lithium monoselenide

402

BeO

beryllium oxide

¹Σ

C_∞v

403

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

404

BeS

beryllium sulfide

¹Σ

C_∞v

405

MgO

magnesium oxide

¹Σ⁺

C_∞v

406

MgS

magnesium sulfide

¹Σ

C_∞v

407

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

408

boron monoxide

²Σ

C_∞v

409

AlO

Aluminum monoxide

²Σ

C_∞v

410

boron sulfide

²Σ

C_∞v

411

AlS

Aluminum sulfide

²Σ

C_∞v

412

ScO

Scandium monoxide

²Σ

C_∞v

413

GaO

Gallium monoxide

²Σ

C_∞v

414

GaS

Gallium monosulfide

415

Carbon monoxide

¹Σ

C_∞v

416

Carbon monoxide

³Π

C_∞v

417

CO^-

carbon monoxide anion

²Π

C_∞v

418

CO⁺

carbon monoxide cation

²Σ

C_∞v

419

carbon monosulfide

¹Σ

C_∞v

420

SiO

Silicon monoxide

¹Σ

C_∞v

421

SiS

silicon monosulfide

¹Σ

C_∞v

422

TiO

Titanium monoxide

³Δ

C_∞v

423

CSe

Carbon monoselenide

¹Σ

C_∞v

424

GeO

Germanium monoxide

¹Σ

C_∞v

425

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

426

GeS

Germanium monosulfide

¹Σ

C_∞v

427

SiSe

Silicon Monoselenide

428

SiSe⁺

Silicon Monoselenide cation

429

GeSe

Germanium monoselenide

430

Nitric oxide

²Π

C_∞v

431

NO^-

nitric oxide anion

³Σ

C_∞v

432

NO⁺

nitric oxide cation

¹Σ

C_∞v

433

Mononitrogen monosulfide

²Π

C_∞v

434

NS^-

nitrogen sulfide anion

³Σ

C_∞v

435

Phosphorus monoxide

²Π

C_∞v

436

phosphorus sulfide

²Σ

C_∞v

437

Vanadium monoxide

⁴Σ^-

438

AsO

Arsenic monoxide

²Π

C_∞v

439

NSe

Nitrogen monoselenide

²Π

C_∞v

440

AsS

Arsenic monosulfide

²Π

C_∞v

441

PSe

Phosphorus monoselenide

²Π

C_∞v

442

AsSe

Arsenic monoselenide

²Π

C_∞v

443

O₂

Oxygen diatomic

³Σ_g

D_∞h

444

O₂

Oxygen diatomic

¹Δ_g

D_∞h

445

O₂^-

oxygen diatomic anion

²Π

D_∞h

446

O₂^--

dioxygen dianion

447

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

448

Sulfur monoxide

³Σ

C_∞v

449

Sulfur monoxide

¹Σ

C_∞v

450

SO⁺

sulfur monoxide cation

²Π

C_∞v

451

S₂

Sulfur diatomic

³Σ_g

D_∞h

452

SeO

Selenium monoxide

³Σ

C_∞v

453

SeS

Selenium monosulfide

³Σ

C_∞v

454

Se₂

Selenium diatomic

³Σ_g

D_∞h

455

LiOH

lithium hydroxide

¹Σ

C_∞v

456

NaOH

sodium hydroxide

¹Σ

C_∞v

457

BeOH

beryllium monohydroxide

²A^'

C_s

458

BeOH

beryllium monohydroxide

²Σ

C_∞v

459

MgOH

magnesium hydroxide

²A^'

C_s

460

HBO

Boron hydride oxide

¹Σ

C_∞v

461

HBS

hydrogen boron sulfide

¹Σ

C_∞v

462

COH

Hydroxymethylidyne

463

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

464

HCO

Formyl radical

²A^'

C_s

465

HCO^-

formyl anion

¹A^'

C_s

466

HCO⁺

Formyl cation

¹Σ

C_∞v

467

HNO

Nitrosyl hydride

¹A^'

C_s

468

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

469

NOH

Hydroxyimidogen

³A^"

C_s

470

NOH⁺

O-protonated nitric oxide

²A^'

C_s

471

HNS

Sulfur imide

¹A^'

C_s

472

HNS^-

Sulfur imide anion

²A

C_s

473

HO₂

Hydroperoxy radical

²A^"

C_s

474

HO₂⁺

Hydroperoxy cation

³A^"

C_s

475

HSO⁺

Sulfur Monoxide, S-protonated

476

SOH

Sulfur Hydroxide

477

SOH⁺

Sulfur Monoxide, protonated

478

HS₂

Thiosulfeno radical

²A^"

C_s

479

H₂CO

Formaldehyde

¹A₁

C_2v

480

H₂CO^-

formaldehyde anion

²A^'

C_s

481

H₂CO^-

formaldehyde anion

482

H₂CO⁺

formaldehyde cation

²B₂

C_2v

483

HOCH

hydroxycarbene

¹A^'

CS trans

484

HOCH

hydroxycarbene

¹A^'

CS cis

485

H₂CS

Thioformaldehyde

¹A₁

C_2v

486

H₂CS^-

thioformaldehyde anion

487

H₂CS^-

thioformaldehyde anion

488

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

489

H₂CSe

Selenoformaldehyde

490

H₂NO

nitroxide

²B₁

C_2v

491

H₂NO

nitroxide

²A^'

C_s

492

H₂O₂

Hydrogen peroxide

¹A

C₂

493

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

494

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

495

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

496

H₂OO

water oxide

497

HOSH

hydrogen thioperoxide

498

H₂S₂

Disulfane

¹A

C₂

499

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

500

H₂Se₂

hydrogen diselenide

501

CH₂OH

Hydroxymethyl radical

²A

C₁

502

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

503

CH₃O

Methoxy radical

²A^'

C₁

504

CH₃O^-

methoxy anion

¹A₁

C_3v

505

CH₃O⁺

Methoxy cation

³A₁

C_3v

506

CH₃S

thiomethoxy

²A^'

C_3v

507

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

508

NH₂OH

hydroxylamine

¹A^'

C_s

509

NH₂OH⁺

Hydroxylamine cation

510

NH₃O

Ammonia Oxide

¹A₁

C_3v

511

H₂POH

Phosphinous acid

¹A₁^'

CS trans

512

H₂POH

Phosphinous acid

¹A₁^'

CS cis

513

H₃PO

Phosphine oxide

¹A₁

C_3v

514

NH₂SH

Thiohydroxylamine

515

NH₂SH

Thiohydroxylamine

516

NH₃S

sulfidoazane

517

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

518

CH₃OH

Methyl alcohol

¹A^'

C_s

519

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

520

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

521

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

522

CH₃OH⁺

Methyl alcohol cation

²A

C₁

523

CH₃SH

Methanethiol

¹A^'

C_s

524

CH₃SH⁺

Methanethiol cation

²A^"

C_s

525

SiH₃OH

silanol

526

NH₂OH₂⁺

protonated hydroxylamine

527

NH₃OH⁺

N-protonated hydroxylamine

528

H₂OH₂O

water dimer

¹A^'

C_s

529

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

530

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

531

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

532

LiF

lithium fluoride

¹Σ

C_∞v

533

LiCl

lithium chloride

¹Σ

C_∞v

534

NaF

sodium fluoride

¹Σ

C_∞v

535

NaF⁺

sodium fluoride cation

²Σ

C_∞v

536

NaCl

Sodium Chloride

¹Σ

C_∞v

537

LiBr

Lithium Bromide

¹Σ

C_∞v

538

LiF⁺

lithium fluoride cation

²Π

C_∞v

539

BeF

Beryllium monofluoride

²Σ

C_∞v

540

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

541

BeCl

beryllium monochloride

²Σ

C_∞v

542

MgF

Magnesium monofluoride

²Σ

C_∞v

543

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

544

MgCl

magnesium monochloride

²Σ

C_∞v

545

TiCl

Titanium Monochloride

⁴Σ

C_∞v

546

ZnF

Zinc monofluoride

²Σ

C_∞v

547

Boron monofluoride

¹Σ

C_∞v

548

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

549

BCl

boron monochloride

¹Σ

C_∞v

550

AlCl

Aluminum monochloride

¹Σ

C_∞v

551

ScF

Scandium monofluoride

¹Σ

C_∞v

552

BBr

Boron monobromide

¹Σ

C_∞v

553

GaF

Gallium monofluoride

¹Σ

C_∞v

554

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

555

AlBr

Aluminum monobromide

556

GaCl

Gallium monochloride

¹Σ_G

C_∞v

557

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

558

GaBr

Gallium monobromide

559

Fluoromethylidyne

²Π

C_∞v

560

CCl

carbon monochloride

²Π

C_∞v

561

SiF

silicon monofluoride

²Π

C_∞v

562

SiF^-

silicon monofluoride anion

³Σ

C_∞v

563

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

564

SiCl

Clorosilylidyne

²Π

C_∞v

565

CBr

Carbon monobromide

²Π

C_∞v

566

GeF

Germanium monofluoride

²Π

C_∞v

567

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

568

GeCl

Germanium monochloride

²Π

C_∞v

569

GeCl⁺

Germanium monochloride cation

570

SiBr

Silicon monobromide

²Π

C_∞v

571

SiBr⁺

Silicon monobromide cation

572

nitrogen fluoride

³Σ

C_∞v

573

NCl

nitrogen monochloride

³Σ

C_∞v

574

phosphorus monofluoride

³Σ

C_∞v

575

PCl

phosphorus chloride

³Σ

C_∞v

576

AsF

Arsenic monofluoride

³Σ

C_∞v

577

AsF

Arsenic monofluoride

¹Δ

C_∞v

578

NBr

nitrogen monobromide

³Σ^-

C_∞v

579

AsCl

Arsenic monochloride

³Σ

C_∞v

580

PBr

Phosphorus monobromide

581

Oxygen monofluoride

²Π

C_∞v

582

ClO

Monochlorine monoxide

²Π

C_∞v

583

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

584

Monosulfur monofluoride

²Π

C_∞v

585

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

586

SCl

sulfur monochloride

²Π

C_∞v

587

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

588

BrO

Bromine monoxide

²Π

C_∞v

589

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

590

BrO⁺

Bromine monoxide cation

591

SeF

Selenium monofluoride

²Π

C_∞v

592

SBr

Sulfur monobromide radical

593

SBr⁺

Sulfur monobromide cation

594

SeCl

Selenium monochloride

²Π

C_∞v

595

SeBr

Selenium monobromide

596

BrCl

Bromine monochloride

¹Σ

C_∞v

597

F₂

Fluorine diatomic

¹Σ_g

D_∞h

598

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

599

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

600

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

601

ClF⁺

clorine monofluoride cation

²Π

C_∞v

602

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

603

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

604

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

605

BrF

Bromine monofluoride

¹Σ

C_∞v

606

Br₂

Bromine diatomic

¹Σ_g

D_∞h

607

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

608

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

609

HCF

Fluoromethylene

¹A^'

C_s

610

HCF

Fluoromethylene

³A^"

C_s

611

HCCl

Chloromethylene

¹A^'

C_s

612

HCCl

Chloromethylene

³A^"

C_s

613

HSiF

fluorosilylene

614

HSiCl

Chlorosilylene

615

HSiBr

monobromosilylene

616

CHBr

bromomethylene

¹A^'

C_s

617

CHBr

bromomethylene

³A^"

C_s

618

HOF

Hypofluorous acid

¹A^'

C_s

619

DOCl

Hypochlorous acid-d

¹A^'

C_s

620

HOCl

hypochlorous acid

¹A^'

C_s

621

HOCl⁺

hypochlorous acid cation

622

HOBr

Hypobromous acid

¹A^'

C_s

623

HOBr⁺

Hypobromous acid cation

²A^"

C_s

624

F₂H⁺

Fluorine, protonated

¹A^'

C_s

625

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

626

ClFH⁺

Chlorine fluoride, F-protonated

627

FClH⁺

Chlorine fluoride, Cl-protonated

628

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

629

CH₂Br

bromomethyl radical

²A^'

C_s

630

CH₂Br

bromomethyl radical

631

CH₂F

fluoromethyl radical

²A

C_s

632

CH₂F⁺

fluoromethyl cation

633

CH₂Cl⁺

chloromethyl cation

634

CH₂Cl

chloromethyl radical

²A^'

C_s

635

CH₂Cl

chloromethyl radical

²B₁

C_2v

636

NH₂Cl

chloramine

¹A^'

C_s

637

CH₃F⁺

methyl fluoride cation

638

CD₃F

methylfluoride-d3

¹A₁

C_3v

639

CH₃F

Methyl fluoride

¹A₁

C_3v

640

CD₃Cl

methyl chloride d3

¹A₁

C_3v

641

CH₃Cl

Methyl chloride

¹A₁

C_3v

642

CH₃Cl⁺

Methyl chloride cation

643

SiH₃F

monofluorosilane

¹A₁

C_3v

644

SiH₃Cl

chlorosilane

¹A₁

C₁

645

CH₃Br

methyl bromide

¹A₁

C_3v

646

GeH₃F

monofluorogermane

647

GeH₃Cl

monochlorogermane

648

SiH₃Br

bromosilane

¹A₁

C_3v

649

NH₃Cl⁺

protonated monochloroammonia

650

CH₃ClH⁺

methyl chloride, protonated

651

NH₄Cl

Ammonium chloride

652

LiNe⁺

Lithium Neon cation

653

Ne₂

Neon diatomic

¹Σ_g

D_∞h

654

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

655

Ar₂

Argon diatomic

¹S_g

D_∞h

656

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

657

Li₃

Lithium trimer

²B₂

C_2v

658

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

659

C₃

carbon trimer

¹Σ_g

D_∞h

660

C₃

carbon trimer

¹A₁

C_2v

661

SiC₂

Silicon dicarbide

662

C₃H₃

cyclopropenyl radical

²A^'

C_s

663

C₃H₃

Propargyl radical

²B₁

C_s

664

C₃H₄

cyclopropene

¹A₁

C_2v

665

CH₂CCH₂

allene

¹A₁

D_2d

666

CH₃CCH

propyne

¹A^'

C_3v

667

C₃H₅

Allyl radical

²A₂

C_2v

668

C₃H₅⁺

Allyl cation

¹A₁

C_2v

669

CH₃CHCH

1-propenyl radical

²A^'

C_s

670

C₃H₆

Cyclopropane

¹A₁^'

D_3h

671

CH₂CHCH₃

Propene

¹A^'

C_s

672

C₃H₇

n-Propyl radical

²A^"

C₁

673

C₃H₇⁺

cyclopropane, protonated

674

CH₃CHCH₃

Isopropyl radical

²A

C₂

675

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

676

C₃H₈

Propane

¹A₁

C_2v

677

Si₃H₈

trisilane

678

LiCN

lithium cyanide

¹Σ

C*V LiCN

679

LiCN

lithium cyanide

¹A^'

C_s

680

LiCN

lithium cyanide

¹Σ

C*V LiNC

681

NaCN

Sodium Cyanide

¹Σ

C_∞v

682

NaCN

Sodium Cyanide

¹A

C_s

683

NaCN

Sodium Cyanide

¹Σ

C_∞v

684

ZnCN

Zinc monocyanide

²Σ

C_∞v

685

ZnNC

Zinc isocyanide

²Σ

C_∞v

686

AlCN

Aluminum monocyanide

687

AlNC

Aluminum isocyanide

688

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

689

CNN

Diazocarbene

690

NCN

Cyanoimidogen

³Σ_g

D_∞h

691

NCN

Cyanoimidogen

¹Σ_g

D_∞h

692

N₃

azide radical

²Π_g

D_∞h

693

N₃⁺

azide cation

³Σ_g

D_∞h

694

N₃⁺

azide cation

³Σ

C_∞v

695

HCCN

cyanomethylene

³A^"

C_s

696

HCCN

cyanomethylene

³Σ

C_∞v

697

HCCN

cyanomethylene

698

HN₃

hydrogen azide

¹A^'

C_s

699

HN₃⁺

Hydrazoic acid cation

700

HNCNH

diiminomethane

¹A

C₂

701

NH₂CN

cyanamide

¹A₁

C_2v

702

HNNNH⁺

1,2-Triazadienium

703

NH₂NN⁺

hydrazoic acid, protonated

704

CH₃CN

Acetonitrile

¹A₁

C_3v

705

CH₃CN^-

acetonitrile anion

²E

C_3v

706

CH₃CN^-

acetonitrile anion

²A^'

C_s

707

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

708

CHNCH₂

2H-Azirine

709

CHNHCH

1H-Azirine

710

H₂CCNH

Ethenimine

711

H₂CNCH

methyleneaminomethylene

712

HCCNH₂

Ethynamine

713

HCNCH₂⁺

2H-Azirine cation

714

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

715

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

716

NH₂CNH⁺

cyanamide, cn protonated

717

NH₃CN⁺

cyanamide, amine protonated

718

CH₂CHNH

vinylazine

²A^"

CS cis

719

CH₂CHNH

vinylazine

²A^"

CS trans

720

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

721

C₂H₅N

Aziridine

¹A^'

C₁

722

CH₃CHNH

ethanimine

¹A^'

CS NH down

723

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

724

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

725

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

726

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

727

CH₃CH₂NH₂

Ethylamine

728

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

729

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

730

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

731

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

732

Li₂O

dilithium oxide

¹Σ_g

D_∞h

733

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

734

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

735

Li₂S

dilithium sulfide

¹A₁

C_2v

736

Na₂O

disodium monoxide

¹Σ_g

Linear

737

Na₂O

disodium monoxide

¹A₁

C_2v

738

Na₂S

Sodium sulfide

739

Na₂S

Sodium sulfide

740

LiO₂

Lithium dioxide

741

NaO₂

Sodium superoxide

742

CCO

Dicarbon monoxide

³Σ

C_∞v

743

CCO

Dicarbon monoxide

¹Π

C_∞v

744

NCO

isocyanato radical

²Π

C_∞v

745

BO₂

Boron dioxide

²A^'

D_∞h

746

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

747

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

748

N₂O

Nitrous oxide

¹Σ

C_∞v

749

N₂O^-

Nitrous oxide anion

²A^'

C_s

750

NNS

Nitrogen sulfide

¹Σ

C_∞v

751

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

752

CO₂

Carbon dioxide

¹Σ_g

D_∞h

753

CO₂^-

Carbon dioxide anion

²A₁

C_2v

754

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

755

OCS

Carbonyl sulfide

¹Σ

C_∞v

756

SiO₂

silicon dioxide

¹Σ_g

D_∞h

757

CS₂

Carbon disulfide

¹Σ_g

D_∞h

758

CS₂^-

Carbon disulfide anion

²A₁

C_2v

759

TiO₂

Titanium dioxide

¹A₁

C_2v

760

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

761

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

762

OCSe

Carbonyl selenide

¹Σ

C_∞v

763

SCSe

Carbon sulfide selenide

764

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

765

CSe₂

Carbon diselenide

¹A₁

D_∞h

766

NO₂

Nitrogen dioxide

²A₁

C_2v

767

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

768

NSO

sulfinyl amidogen

769

PO₂

Phosphorus dioxide

²A₁

C_2v

770

SNO

Nitrogen oxide sulfide

771

AsO₂

Aresenic dioxide

²A₁

C_2v

772

O₃

Ozone

¹A₁

C_s

773

SO₂

Sulfur dioxide

¹A₁

C_2v

774

SSO

Disulfur monoxide

¹A^'

C_s

775

S₃

Sulfur trimer

¹A₁

C_2v

776

S₃

Sulfur trimer

777

S₃^-

Sulfur trimer anion

²B₁

C_2v

778

S₃⁺

Sulfur trimer cation

²B₂

C_2v

779

SeO₂

Selenium dioxide

¹A₁

C_2v

780

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

781

HCCO

ketenyl radical

²Π

C_∞v

782

HCCO

ketenyl radical

²A^"

C_s

783

HCNO

fulminic acid

¹Σ

C_∞v

784

HCNO

fulminic acid

¹A^'

C_s

785

HNCO

Isocyanic acid

¹A^'

C_s

786

HNCS

Isothiocyanic acid

787

HSCN

thiocyanic acid

¹A^'

C_s

788

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

789

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

790

HCOO

formate neutral radical

²A^'

C_s

791

HOCO

Hydrocarboxyl radical

¹A^'

cis

792

HOCO

Hydrocarboxyl radical

¹A^'

trans

793

HNO₂

Nitrous acid

¹A^'

C_s

794

O₃H⁺

protonated ozone

¹A^'

C_s

795

O₃H⁺

protonated ozone

796

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

797

C₂H₂O

Oxirene

¹A₁

C_2v

798

CH₂CO

Ketene

¹A₁

C_2v

799

CH₂CS

Thioketene

800

Be(OH)₂

Beryllium hydroxide

801

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

802

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

803

NH₂NO

Nitrosamide

¹A

C₁

804

H₂COO

Dioxymethyl radical

²A^'

C_s

805

H₂COO⁺

dioxymethyl cation

²A^'

C_s

806

HCOOH

Formic acid

¹A^'

C_s

807

HCOOH

Formic acid

808

H₂O₃

Hydrogen trioxide

¹A

C₂

809

HSSSH

trisulfane

¹A

C₂

810

HSSSH

trisulfane

¹A^'

C_s

811

NaOCH₃

Sodium methoxide

¹A₁

C_3v

812

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

813

BH₃CO

Borane carbonyl

¹A₁

C_3v

814

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

815

CH₂CHO

Vinyloxy radical

²A^"

C_s

816

CH₂COH⁺

ketene, protonated

817

CH₃CO

Acetyl radical

²A^'

C_s

818

CH₂NOH

formaldoxime

¹A^'

C_s

819

CH₃NO

nitrosomethane

¹A^'

C_s

820

CHONH₂

formamide

¹A^'

Planar

821

CHONH₂

formamide

¹A

Non-Planar

822

CNOH₃

1,2-oxaziridine

¹A

C₁

823

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

824

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

825

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

826

CHSNH₂

thioformamide

827

NHCHSH

Methanimidothioic acid

828

CH₂OOH

CH2OOH radical

²A

C₁

829

C₂H₄O

Ethylene oxide

¹A₁

C_2v

830

C₂H₄O⁺

ethylene oxide cation

831

CH₃CHO

Acetaldehyde

¹A^'

C_s

832

CH₃CHO⁺

acetaldehyde cation

833

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

834

C₂H₄S

Thiirane

¹A₁

C_2v

835

CH₂CHSH

Ethenethiol

836

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

837

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

838

NH₂CHOH⁺

Formamide, O-protonated

839

CH₂(OH)₂

methanediol

¹A

C₂

840

CH₃SSH

Hydrogen methyl disulfide

841

HSCH₂SH

Methanedithiol

842

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

843

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

844

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

845

CH₃CH₂O

Ethoxy radical

²A^'

C_s

846

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

847

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

848

CH₃OCH₂

methoxymethyl radical

²A

C₁

849

NH₂CH₂OH

aminomethanol

850

CH₃CH₂OH

Ethanol

¹A^'

C_s

851

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

852

CH₃CH₂SH

ethanethiol

¹A^'

C_s

853

CH₃CH₂SH

ethanethiol

¹A

C₁

854

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

855

CH₃SCH₃⁺

dimethyl sulfide cation

856

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

857

CuF₂

Copper difluoride

²Π_g

D_∞h

858

CNF

iso cyanogen fluoride

¹Σ

C_∞v

859

ClCN

chlorocyanogen

¹Σ

C_∞v

860

BrCN

Cyanogen bromide

¹Σ

C_∞v

861

FBO

Boron monofluoride monoxide

862

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

863

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

864

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

865

BeBr₂

Beryllium bromide

866

FCO

Carbonyl fluoride

²A^'

C_s

867

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

868

ClCO

carbonyl monochloride

²A^'

C_s

869

BF₂

Boron difluoride radical

²A₁

C_2v

870

FNO

Nitrosyl fluoride

¹A^'

C_s

871

ClNO

Nitrosyl chloride

¹A^'

C_s

872

FNS

Thionitrosyl fluoride

¹A^'

C_s

873

FSN

Thiazyl fluoride

¹A^'

C_s

874

OPCl

Phosphorus oxychloride

875

BrNO

Nitrosyl bromide

¹A^'

C_s

876

CF₂

Difluoromethylene

¹A₁

D_∞h

877

CF₂

Difluoromethylene

³B₁

C_2v

878

CFCl

chlorofluoromethylene

¹A^'

C_s

879

SiF₂

Silicon difluoride

¹A₁

C_2v

880

SiF₂

Silicon difluoride

³B₁

C_2v

881

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

882

CCl₂

dichloromethylene

¹A₁

C_2v

883

CCl₂^-

dichloromethylene anion

²B₁

C_2v

884

SiCl₂

Dichlorosilylene

¹A₁

C_2v

885

GeF₂

Germanium difluoride

¹A₁

C_2v

886

GeCl₂

Germanium dichloride

¹A₁

C_2v

887

CBr₂

dibromomethylene

¹A₁

C_2v

888

CBr₂

dibromomethylene

³B₁

C_2v

889

FOO

Dioxygen monofluoride radical

²A^"

C_s

890

FOO⁺

Fluorine dioxide cation

891

ClOO

chloroperoxy radical

²A^"

C_s

892

OClO

Chlorine dioxide

²B₁

D_∞h

893

OClO^-

Chlorine dioxide anion

¹A^'

C_s

894

ClSO

Sulfur chloride oxide

²A^"

C_s

895

ClS₂

Sulfur chloride

²A^"

C_s

896

BrOO

Bromine dioxide

897

OBrO

Bromine dioxide radical

²B₁

C_2v

898

NF₂

Difluoroamino radical

²B₁

C_2v

899

PF₂

Phosphorus difluoride

900

PF₂⁺

Phosphorus difluoride cation

901

FClO

chlorosyl fluoride

¹A^'

C_s

902

F₂O

Difluorine monoxide

¹A₁

C_2v

903

ClOF

Chlorine hypofluorite

¹A^'

C_s

904

SF₂

sulfur difluoride

¹A₁

C_2v

905

SF₂^-

sulfur difluoride anion

²A^'

C_s

906

SF₂^-

sulfur difluoride anion

²Π

D_∞h

907

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

908

SCl₂

Sulfur dichloride

¹A₁

C_2v

909

SeF₂

Selenium difluoride

910

BrOCl

Bromine hypochlorite

¹A^'

C_s

911

SeCl₂

Selenium Dichloride

912

SBr₂

Sulfur dibromide

913

SeBr₂

Selenium dibromide

914

BrOBr

Bromine oxide

¹A₁

C_2v

915

F₃^-

trifluoride anion

¹Σ_g

D_∞h

916

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

917

Br₃^-

tribromide anion

918

SFCl

Sulfur chloride fluoride

919

HCCF

Fluoroacetylene

¹Σ

C_∞v

920

HCCCl

Chloroacetylene

¹Σ

C_∞v

921

HCCBr

bromoacetylene

¹Σ

C_∞v

922

HFCO⁺

formyl fluoride cation

²A^'

C_s

923

COHCl

Formyl chloride

¹A^'

C_s

924

COHBr

Formyl bromide

¹A^'

C_s

925

BHF₂

Difluoroborane

¹A₁

C_2v

926

BHCl₂

Borane, dichloro-

¹A₁

C_2v

927

CHCl₂

dichloromethyl radical

²B₁

C_2v

928

CHCl₂

dichloromethyl radical

²A^'

C_s

929

CHF₂

difluoromethyl radical

²A

C_s

930

CHF₂⁺

difluoromethyl cation

931

CHFCl

Chlorofluoromethyl radical

932

CHFCl⁺

Chlorofluoromethyl cation

933

CHCl₂⁺

dichloromethyl cation

934

CHBr₂

dibromomethyl radical

935

HOClO

Chlorous acid

¹A

C₁

936

NHF₂

difluoramine

937

NHCl₂

dichloroamine

938

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

939

SiH₂F₂

difluorosilane

940

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

941

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

942

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

943

CH₂Br₂

dibromomethane

¹A₁

C_2v

944

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

945

CH₃MgBr

Methyl Magnesium Bromide

946

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

947

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

948

CH₂FOH

fluoromethanol

949

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

950

CHClCH₃

1-chloroethyl radical

²A

C₁

951

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

952

C₂H₅Br

Ethyl bromide

¹A^'

C_s

953

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

954

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

955

C₄

Carbon tetramer

³Σ_g

D_∞h

956

C₄

Carbon tetramer

957

C₄H₂

Diacetylene

¹Σ_g

D_∞h

958

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

959

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

960

C₄H₄

Tetrahedrane

961

H₂CCCCH₂

Butatriene

¹A_g

D_2h

962

C₄H₆

1-Methylcyclopropene

¹A

C₁

963

C₄H₆

Cyclobutene

¹A₁

C_2v

964

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

965

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

966

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

967

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

968

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

969

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

970

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

971

C₄H₈

methylcyclopropane

¹A^'

C_s

972

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

973

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

974

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

975

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

976

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

977

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

978

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

979

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

980

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

981

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

982

Li₃N

trilithium nitride

¹A^'

D_3h

983

Li₃N

trilithium nitride

¹A₁

C_3v

984

C₂N₂

Cyanogen

¹Σ_g

D_∞h

985

P₄

Phosphorus tetramer

¹A₁

T_d

986

As₄

Arsenic tetramer

¹A₁

T_d

987

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

988

H₂CNCN

cyanamide, methylene

989

HNCCNH

Ethenediimine

990

C₃H₃N

acrylonitrile

¹A^'

C_s

991

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

992

CH₃N₃

methyl azide

¹A^'

C_s

993

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

994

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

995

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

996

C₂H₅CN

ethyl cyanide

¹A^'

C_s

997

CH₅N₃

Guanidine

¹A

C₁

998

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

999

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1000

H₂NCHCHNH₂

diaminoethylene

1001

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1002

CH₆N₃⁺

guanidinium

¹A₁

D₃

1003

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1004

CH₇N₃

triaminomethane

1005

C₄H₈

cyclobutane

¹A₁

D_2d

1006

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1007

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1008

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1009

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1010

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1011

N(SiH₃)₃

trisilylamine

1012

(CH₃)₃NH⁺

protonated trimethyl amine

1013

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1014

Na₂O₂

disodium dioxide

1015

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1016

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1017

ONNO

NO dimer

¹A_g

trans C2H

1018

ONNO

NO dimer

¹A₁

cis C2V

1019

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1020

CS₃^--

Carbonotrithioate

1021

NO₃^-

nitrate anion

¹A₁^'

D_3h

1022

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1023

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1024

SO₃^--

Sulfate dianion

1025

SeO₃

selenium trioxide

¹A₁^'

D_3h

1026

S₄

Sulfur tetramer

1027

S₄

Sulfur tetramer

1028

S₄

Sulfur tetramer

1029

HNO₃

Nitric acid

¹A^'

C_s

1030

HSO₃

Hydroxysulfonyl radical

²A

C₁

1031

NH₂NO₂

nitramide

¹A^'

C_s

1032

C₃H₂O

Propadienal

1033

C₃H₂O

Propadienal

1034

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1035

H₂CO₃

Carbonic acid

¹A₁

C_2v

1036

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1037

H₂SO₃

Sulfurous acid

¹A^'

C_s

1038

C₂H₃NO

Nitrosoethylene

1039

CH₃NCO

methylisocyante

1040

HOCH₂CN

cyanomethanol

1041

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1042

CH₃ONO

Methyl nitrite

¹A^'

C₁

1043

NH₂COOH

Carbamic acid

¹A^'

C_s

1044

NH₂COOH

Carbamic acid

¹A

C₁

1045

H₃AlO₃

Aluminum hydroxide

1046

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1047

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1048

CH₂CHCHO

Acrolein

¹A^'

C_s

1049

CH₂CHCHO

Acrolein

1050

NH₂CONH₂

Urea

¹A

C₂

1051

NH₂CONH₂

Urea

¹A^'

C_s

1052

NH₂CONH₂

Urea

¹A₁

C_2v

1053

NH₂CSNH₂

Thiourea

¹A

C₂

1054

CH₃COOH

Acetic acid

¹A^'

C_s

1055

CH₃OCHO

methyl formate

¹A^'

C_s

1056

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1057

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1058

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1059

CH₂C(OH)NH₂

1-amino vinyl alchohol

1060

CH₃C(OH)=NH

Ethaninidic acid

1061

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1062

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1063

CH₃CONH₂

Acetamide

¹A^'

C₁

1064

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1065

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1066

CH₃CSNH₂

Ethanethioamide

1067

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1068

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1069

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1070

C₃H₅OH

Cyclopropanol

¹A

C₁

1071

C₃H₆O

2-Propen-1-ol

¹A

C₁

1072

C₃H₆O

Acetone enol

¹A^'

C_s

1073

C₃H₆O

Oxetane

¹A₁

C_2v

1074

C₃H₆O

Oxetane

¹A^'

C_s

1075

C₃H₆O

Propylene oxide

¹A

C₁

1076

CH₃CH₂CHO

Propanal

¹A^'

C_s

1077

CH₃COCH₃

Acetone

¹A₁

C_2v

1078

CH₃COCH₃^-

acetone anion

²A^'

C_s

1079

C₃H₆S

Thietane

¹A^'

C_s

1080

C₃H₆S

Thiirane, methyl-

¹A

C₁

1081

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1082

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1083

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1084

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1085

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1086

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1087

C₃H₇OH

1-Propanol

1088

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1089

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1090

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1091

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1092

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1093

Li₂F₂

Lithium fluoride dimer

1094

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1095

FNO₂

Nitryl fluoride

¹A₁

C_2v

1096

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1097

ClNO₂

Nitryl chloride

¹A₁

C_2v

1098

ClONO

chlorine nitrite

¹A^'

CS cis

1099

BrONO

Bromine nitrite

¹A^'

CS trans

1100

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1101

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1102

CF₂O

Carbonic difluoride

¹A₁

C_2v

1103

CF₂O⁺

Carbonic difluoride cation

1104

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1105

CCl₂O

Phosgene

¹A₁

C_2v

1106

Cl₂CS

Thiophosgene

¹A₁

C_2v

1107

COBr₂

Carbonic dibromide

¹A₁

C_2v

1108

BF₃

Borane, trifluoro-

¹A^'

D_3h

1109

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1110

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1111

BF₃⁺

boron trifluoride cation

1112

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1113

BClF₂

Chlorodifluoroborane

1114

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1115

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1116

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1117

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1118

BCl₃⁺

Boron Trichloride cation

1119

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1120

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1121

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1122

BBr₃

Boron tribromide

¹A₁^'

D_3h

1123

CF₃

Trifluoromethyl radical

²A₁

C_3v

1124

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1125

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1126

CF₂Cl

difluorochloromethyl radical

1127

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1128

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1129

CFCl₂

dichlorofluoromethyl radical

1130

CCl₃

Trichloromethyl radical

²A₁

C₃

1131

CBr₃

tribromomethyl radical

1132

FOOF

Perfluoroperoxide

¹A

C₂

1133

ClO₂F

Chloryl fluoride

¹A^'

C_s

1134

F₂SO

Thionyl Fluoride

¹A^'

C_s

1135

ClOOCl

Dichlorine dioxide

¹A

C₂

1136

SSCl₂

Thiothionyl chloride

1137

SeOCl₂

selenium oxychloride

¹A^'

C_s

1138

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1139

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1140

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1141

NCl₃

nitrogen trichloride

¹A₁

C_3v

1142

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1143

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1144

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1145

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1146

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1147

ClSSCl

Disulfur dichloride

¹A

C₂

1148

SF₃

Sulfur trifluoride

²A^'

C_s

1149

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1150

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1151

BrF₃

Bromine trifluoride

¹A₁

C_2v

1152

HClO₃

Chloric Acid

¹A^'

C_s

1153

HClO₃

Chloric Acid

¹A

C₁

1154

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1155

SiHF₃

trifluorosilane

1156

CDCl₃

trichloromethane-d

¹A₁

C_3v

1157

CHCl₃

Chloroform

¹A₁

C_3v

1158

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1159

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1160

CHFClBr

fluorochlorobromomethane

¹A

C₁

1161

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1162

CHBr₂F

dibromofluoromethane

1163

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1164

CHBr₃

bromoform

¹A₁

C_3v

1165

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1166

AsF₃H⁺

Arsenic trifluoride, protonated

1167

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1168

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1169

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1170

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1171

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1172

CHClCHCl

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

¹A_g

C_2h

1173

CHClCHCl

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

¹A₁

C_2v

1174

CHBrCHBr

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

1175

CHBrCHBr

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

1176

CH₃COF

Acetyl fluoride

¹A^'

NULL

1177

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1178

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1179

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1180

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1181

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1182

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1183

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1184

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1185

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1186

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1187

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1188

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1189

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1190

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1191

CH₂CHCH₂F

Allyl Fluoride

1192

CH₂CHCH₂F

Allyl Fluoride

1193

CH₃CHCHF

trans-1-Fluoro-1-propene

1194

CH₂FCH₂OH

2-fluoroethanol

1195

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1196

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1197

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1198

CH₂FCH₂CH₃

1-Fluoropropane

1199

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1200

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1201

B₅H₉

pentaborane9

1202

C₅H₄

pentatetraene

1203

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1204

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1205

C₅H₆

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

¹A^'

C_s

1206

C₅H₆

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

¹A^'

C_s

1207

C₅H₆

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

¹A^'

C_s

1208

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1209

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1210

C₅H₆

Propellane

¹A₁

D_3h

1211

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1212

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1213

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1214

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1215

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1216

C₅H₈

1,4-Pentadiene

¹A

C₂

1217

C₅H₈

1-pentyne

¹A^'

C_s

1218

C₅H₈

2,3-Pentadiene

¹A

C₁

1219

C₅H₈

Bicyclo[1.1.1]pentane

1220

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1221

C₅H₈

Cyclopentene

¹A^'

C_s

1222

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1223

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1224

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1225

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1226

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1227

C₅H₁₀

Cyclopentane

¹A

C₁

1228

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1229

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1230

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1231

C₅H₁₂

Pentane

¹A₁

C_2v

1232

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1233

C₃H₂N₂

Malononitrile

¹A₁

C_s

1234

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1235

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1236

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1237

C₄H₄N

pyrrolide radical

²A₂

C_2v

1238

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1239

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1240

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1241

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1242

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1243

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1244

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1245

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1246

C₄H₅N

Pyrrole

¹A₁

C_2v

1247

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1248

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1249

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1250

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1251

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1252

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1253

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1254

C₅H₈

Spiropentane

¹A₁

D_2d

1255

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1256

C₄H₉N

Pyrrolidine

¹A^'

C_s

1257

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1258

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1259

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1260

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1261

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1262

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1263

C₃O₂

Carbon suboxide

¹A₁

C_2v

1264

B₂O₃

diboron trioxide

1265

B₂O₃

diboron trioxide

1266

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1267

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1268

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1269

HOONO₂

peroxy nitric acid

¹A

C₁

1270

HSO₄^-

bisulfate anion

¹A^'

C_s

1271

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1272

CHOCOOH

oxo acetic acid

¹A^'

C_s

1273

CHOOCHO

diformyl ether

1274

H₂SO₄

Sulfuric acid

¹A

C₁

1275

H₂SeO₄

Selenic acid

¹A

C₂

1276

C₃H₃NO

Isoxazole

¹A^'

C_s

1277

C₃H₃NO

Oxazole

¹A^'

C_s

1278

C₃H₃NS

Thiazole

1279

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1280

H₃PO₄

Phosphoric Acid

¹A

C₃

1281

C₄H₄O

Furan

¹A₁

C₂

1282

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1283

C₄H₄S

Thiophene

¹A₁

C_2v

1284

C₄H₄Se

selenophene

1285

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1286

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1287

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1288

HOCHCCHOH

allenediol

¹A

C₂

1289

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1290

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1291

CH₂CHCONH₂

Acrylamide

¹A

C_s

1292

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1293

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1294

H₂NCH₂COOH

Glycine

¹A^'

C_s

1295

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1296

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1297

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1298

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1299

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1300

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1301

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1302

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1303

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1304

CH₂CHSCHCH₂

Divinyl sulfide

1305

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1306

C₃H₆O₂

1,3-Dioxolane

¹A

C₁

1307

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1308

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1309

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1310

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1311

C₃H₇NO

Propanamide

¹A^'

C₁

1312

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1313

C₄H₈O

Cyclobutanol

¹A^'

C₁

1314

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1315

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1316

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1317

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1318

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1319

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1320

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

1321

C₃H₈O₂

Propylene glycol

¹A

C₁

1322

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1323

C₄H₁₀O

1-Butanol

¹A^'

C_s

1324

C₄H₁₀O

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

¹A

C₁

1325

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1326

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1327

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1328

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1329

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1330

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1331

C₄H₉SH

1-Butanethiol

1332

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1333

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1334

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1335

FNO₃

Fluorine nitrate

¹A^'

C_s

1336

BrONO₂

Bromine nitrate

¹A^'

C_s

1337

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1338

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1339

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1340

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1341

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1342

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1343

CF₄

Carbon tetrafluoride

¹A₁

T_d

1344

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1345

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1346

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1347

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1348

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1349

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1350

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1351

CCl₄

Carbon tetrachloride

¹A₁

T_d

1352

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1353

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1354

CBrCl₂F

bromodichlorofluoromethane

1355

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1356

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1357

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1358

CBr₂ClF

dibromochlorofluoromethane

1359

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1360

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1361

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1362

CBr₄

Carbon tetrabromide

¹A₁

T_d

1363

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1364

GeBr₄

Germanium tetrabromide

1365

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1366

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1367

SeF₄

Selenium tetrafluoride

1368

SCl₄

Sulfur tetrachloride

1369

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1370

HClO₄

perchloric acid

¹A

C_s

1371

HSO₃F

Fluorosulfonic acid

¹A

C₁

1372

CF₃OH

trifluoromethanol

¹A^'

C_s

1373

CH₂ClCCCl

1,3-dichloropropyne

1374

CHCl₂CCH

3,3-dichloropropyne

1375

CHCl₂CHO

dichloroacetaldehyde

1376

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1377

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1378

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1379

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1380

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1381

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1382

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1383

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1384

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1385

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1386

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1387

CH₂FCH₂CH₂F

1,3-difluoropropane

1388

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1389

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1390

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1391

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1392

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1393

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1394

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1395

CH₃CClCHCH₃

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

¹A^'

C_s

1396

CH₃CClCHCH₃

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

¹A^'

C_s

1397

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1398

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1399

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1400

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1401

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1402

C₂H₂N₂O

Furazan

1403

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1404

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1405

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1406

C₆H₄

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

¹A_g

C_s

1407

C₆H₄

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

¹A₁

C_2v

1408

C₆H₅

phenyl

²A₁

C_2v

1409

C₆H₅^-

phenyl anion

¹A₁

C_2v

1410

C₆H₆

Prismane

1411

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1412

C₆H₆

Benzene

¹A_1g

D_6h

1413

C₆H₆

Benzvalene

¹A₁

C_2v

1414

C₆H₆

Dewar Benzene

1415

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1416

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1417

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1418

C₆H₈

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

¹A_g

C_s

1419

C₆H₈

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

¹A^'

C_2h

1420

C₆H₈

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

¹A₁

C_2v

1421

C₆H₈

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

¹A₁

C_2v

1422

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1423

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1424

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1425

C₆H₈

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

¹A_g

D_2h

1426

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1427

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1428

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1429

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1430

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1431

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1432

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1433

C₆H₁₀

1-Hexyne

¹A^'

C_s

1434

C₆H₁₀

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

¹A_g

C_2h

1435

C₆H₁₀

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

¹A^'

C_s

1436

C₆H₁₀

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

¹A^'

C_s

1437

C₆H₁₀

2-Hexyne

¹A^'

C₁

1438

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1439

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1440

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1441

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1442

C₆H₁₂

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

¹A^'

C_s

1443

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1444

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1445

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1446

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1447

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1448

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1449

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1450

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1451

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1452

C₆H₁₂

hex-1-ene

¹A^'

C_s

1453

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1454

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1455

C₆H₁₄

Hexane

¹A_g

C_2h

1456

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1457

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1458

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1459

N₃P₃

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

1460

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1461

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1462

CH₃N₅

5-Aminotetrazole

¹A

C₁

1463

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1464

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1465

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1466

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1467

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1468

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1469

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1470

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1471

C₅H₅N

Pyridine

¹A₁

C_2v

1472

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1473

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1474

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1475

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1476

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1477

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1478

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1479

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1480

C₅H₉N

Pentanenitrile

¹A^'

C_s

1481

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1482

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1483

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1484

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1485

C₅H₁₁N

Piperidine

¹A^'

NH axial

1486

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1487

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1488

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1489

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1490

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1491

C₃H₂O₃

vinylene carbonate

1492

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1493

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1494

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1495

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1496

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1497

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1498

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1499

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1500

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1501

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1502

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1503

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1504

C₄H₅NS

4-Methylthiazole

¹A

C₁

1505

C₅H₆O

2H-Pyran

1506

C₅H₆O

2-methylfuran

¹A^'

C_s

1507

C₅H₆O

3-Methylfuran

¹A^'

C_s

1508

C₅H₆O

Pentadienal

1509

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1510

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1511

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1512

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1513

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1514

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1515

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1516

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1517

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1518

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1519

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1520

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1521

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1522

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1523

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1524

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1525

C₄H₇NO

Methacrylamide

¹A

C₁

1526

C₄H₇NO

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

¹A^'

C₁

1527

C₃H₇ONO

Propyl nitrite

¹A

C₁

1528

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1529

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1530

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1531

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1532

NH₂COOC₂H₅

Urethane

¹A

C₁

1533

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1534

C₅H₈O

Cyclopentanone

¹A

C₂

1535

C₅H₈O

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

¹A

C₁

1536

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1537

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1538

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1539

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1540

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1541

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1542

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1543

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1544

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1545

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1546

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1547

C₄H₉NO

Butanamide

¹A

C₁

1548

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1549

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1550

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1551

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1552

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1553

C₅H₁₀O

Cyclopentanol

¹A

C₁

1554

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1555

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1556

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1557

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1558

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1559

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1560

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1561

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1562

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1563

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1564

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

1565

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1566

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

1567

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

1568

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

1569

C₅H₁₂O

1-Pentanol

¹A^'

C_s

1570

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

1571

C₅H₁₂O

2-Pentanol

¹A

C₁

1572

C₅H₁₂O

3-Pentanol

¹A

C₁

1573

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

1574

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

1575

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

1576

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

1577

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

1578

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

1579

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

1580

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

1581

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

1582

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

1583

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

1584

C₅H₁₂S

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

¹A^'

C₁

1585

C₄F₂

difluorobutadiyne

1586

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1587

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

1588

B₂F₄

Diboron tetrafluoride

¹A_G

D_2h

1589

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1590

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

1591

C₂ClF₃

Ethene, chlorotrifluoro-

1592

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1593

CFClCClF

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

¹A_G

C_2h

1594

CFClCFCl

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

¹A₁

C_2v

1595

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

1596

C₂Br₄

tetrabromoethene

1597

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1598

SiF₅^-

silicon pentafluoride anion

1599

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1600

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1601

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1602

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

1603

SF₅

Sulfur pentafluoride

²A₁

C_4v

1604

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1605

BrF₅

bromine pentafluoride

¹A₁

C_4v

1606

CHFClCHClF

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

¹A_G

C_i

1607

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1608

CHFClCHFCl

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

¹A

C₂

1609

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1610

CHCl₂CHCl₂

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

1611

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1612

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1613

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1614

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1615

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

1616

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

1617

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

1618

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

1619

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

1620

C₄H₈Cl₂

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

¹A_g

C_i

1621

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

1622

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

1623

C₄H₈O₂

Butanoic acid

¹A

C₁

1624

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1625

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1626

C₆H₅CH₃

toluene

¹A^'

C_s

1627

C₇H₁₄

cycloheptane

¹A

C₂

1628

CH(CN)₃

tricyanomethane

1629

HN=C=C(CN)₂

Dicyanoketenimine

1630

C₆H₅NH₂

aniline

¹A^'

C_s

1631

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

1632

C₅H₄O₂

furfural

¹A^'

OCCO cis

1633

C₅H₄O₂

furfural

¹A^'

OCCO trans

1634

C₆H₅OH

phenol

¹A^'

C_s

1635

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1636

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1637

C₅H₈O₂

Acetylacetone

¹A

C₂

1638

C₇H₁₀

Norbornene

1639

C₆H₁₂O

Oxepane

1640

F₂CCCF₂

tetrafluoroallene

1641

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1642

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1643

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1644

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1645

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1646

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1647

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1648

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

1649

C₈H₆

Calicene

¹A₁

C_2v

1650

C₆H₅CHCH₂

Styrene

¹A^'

C_s

1651

C₈H₈

cubane

¹A_1G

O_h

1652

S₄N₄

Tetrasulfur tetranitride

1653

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1654

C₅H₉NO₂

Proline

¹A

C₁

1655

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1656

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1657

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1658

C₂F₆

hexafluoroethane

¹A_1g

D_3d

1659

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1660

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1661

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1662

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1663

C₆H₄Cl₂

1,4-dichlorobenzene

1664

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1665

C₉H₁₂

n-propyl benzene

¹A^'

C_s

1666

C(CN)₄

tetracyanomethane

¹A₁

T_d

1667

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1668

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

1669

C₃F₆

hexafluoropropene

1670

C₈H₁₈O

1-Octanol

1671

C₁₀H₈

Azulene

¹A₁

C_2v

1672

C₁₀H₈

naphthalene

¹A_g

D_2h

1673

C₁₀H₁₀

bullvalene

1674

C₁₀H₂₂

Decane

¹A_G

C_2h

1675

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1676

C₄F₆

perfluorobutadiene

¹A

C₂

1677

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1678

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1679

C₁₂H₈

biphenylene

¹A_g

D_2h

1680

S₂F₁₀

disulphur decafluoride

1681

C₁₃H₁₀

Fluorene

1682

C₁₄H₁₄

Bibenzyl

¹A

C₂

1683

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1684

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1685

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1686

C₂₄H₁₂

Coronene

¹A_1G

D_6h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H₃⁺	hydrogen trimer cation	h3+
5	He^-	Helium atom anion	he-
6	HeH	Helium hydride	heh
7	K	Potassium atom	k
8	K^-	Potassium atom anion	k-
9	K⁺	Potassium atom cation	k+
10	Cu	Copper atom	cu
11	Cu^-	Copper atom anion	cu-
12	Cu⁺	Copper atom cation	cu+
13	LiH^-	lithium hydride anion	lih-
14	NaH^-	sodium hydride anion	nah-
15	KH	Potassium hydride	kh
16	KH⁺	Potassium hydrogen cation	kh+
17	CuH	Copper monohydride	cuh
18	Be^-	Beryllium atom anion	be-
19	Ca	Calcium atom	ca
20	Ca^-	Calcium atom anion	ca-
21	Ca⁺	Calcium atom cation	ca+
22	Zn	Zinc atom	zn
23	Zn^-	Zinc atom anion	zn-
24	Zn⁺	Zinc atom cation	zn+
25	BeH^-	berylium monohydride anion	beh-
26	BeH⁺	beryllium monohydride cation	beh+
27	MgH^-	magnesium monohydride anion	mgh-
28	MgH⁺	magnesium monohydride cation	mgh+
29	CaH	Calcium monohydride	cah
30	CaH⁺	Calcium monohydride cation	cah+
31	ZnH	Zinc monohydride	znh
32	CaH₂	Calcium Hydride	cah2
33	ZnH₂	Zinc hydride	znh2
34	B^-	Boron atom anion	b-
35	BH^-	boron monohydride anion	bh-
36	BH⁺	boron monohydride cation	bh+
37	AlH^-	aluminum monohydride anion	alh-
38	AlH⁺	aluminum monohydride cation	alh+
39	AlH₂^-	aluminum dihydride anion	alh2-
40	AlH₂⁺	aluminum dihydride cation	alh2+
41	BH₃^-	boron trihydride anion	bh3-
42	AlH₄^-	Aluminum tetrahydride anion	alh4-
43	C^-	Carbon atom anion	c-
44	Ti	Titanium atom	ti
45	Ti^-	Titanium atom anion	ti-
46	Ti⁺	Titanium atom cation	ti+
47	Sn	Tin atom	sn
48	Sn⁺	Tin cation	sn+
49	CH^-	methylidyne anion	ch-
50	CH⁺	Methylidyne cation	ch+
51	SiH₂^-	silicon dihydride anion	sih2-
52	SiH₂⁺	silicon dihydride cation	sih2+
53	SiH₃^-	Silyl anion	sih3-
54	CH₄⁺	Methane cation	ch4+
55	SnH₄	Stannane	snh4
56	Sb	Antimony atom	sb
57	NH^-	Imidogen anion	nh-
58	NH⁺	imidogen cation	nh+
59	PH^-	phosphorus monohydride anion	ph-
60	PH⁺	phosphorus monohydride cation	ph+
61	SbH	Antimony monohydride	sbh
62	NH₂^-	amino anion	nh2-
63	PH₂^-	Phosphino anion	ph2-
64	PH₂⁺	Phosphino cation	ph2+
65	SbH₃	Stibine	sbh3
66	Cr	Chromium atom	cr
67	Te	Tellurium atom	te
68	Te⁺	Tellurium atom cation	te+
69	TeH	Telluryl radical	teh
70	H₂Te	Hydrogen Telluride	h2te
71	Mn	Manganese atom	mn
72	I	Iodine atom	iodine
73	I^-	Iodine atom anion	iodine-
74	I⁺	Iodine atom cation	iodine+
75	HI	Hydrogen iodide	hi
76	HI⁺	Hydrogen iodide cation	hi+
77	H₂F⁺	dihydrogen fluoride cation	h2f+
78	H₂I⁺	Iodonium	h2i+
79	Fe	Iron atom	fe
80	Xe	Xenon atom	xe
81	NeH⁺	neon hydrogen cation	neh+
82	XeH⁺	Xenon, protonated	xeh+
83	Co	Cobalt atom	cobalt
84	Ni	Nickel atom	ni
85	Li₂^-	lithium diatomic anion	li2-
86	NaLi^-	lithium sodium anion	lina-
87	NaLi⁺	lithium sodium cation	lina+
88	LiK	Lithium Potassium	lik
89	NaK	Sodium Potassium	nak
90	NaK⁺	Sodium Potassium diatomic cation	nak+
91	K₂	Potassium diatomic	k2
92	Cu₂	Copper diatomic	cu2
93	Be₂^-	Beryllium diatomic anion	be2-
94	Be₂⁺	Beryllium diatomic cation	be2+
95	Mg₂^-	magnesium diatomic anion	mg2-
96	Mg₂⁺	magnesium diatomic cation	mg2+
97	Ca₂	Calcium diatomic	ca2
98	B₂^-	Boron diatomic anion	b2-
99	Al₂^-	aluminum diatomic anion	al2-
100	Al₂⁺	aluminum diatomic cation	al2+
101	CaC	Calcium monocarbide	cac
102	BC^-	boron monocarbide anion	bc-
103	BC⁺	boron monocarbide cation	bc+
104	C₂^-	carbon diatomic anion	c2-
105	SiC^-	silicon monocarbide anion	sic-
106	SiC⁺	silicon monocarbide cation	sic+
107	Si₂^-	silcon diatomic anion	si2-
108	Si₂⁺	silcon diatomic cation	si2+
109	C₂H⁺	Ethynyl cation	c2h+
110	ZnCH₂	Zinc methylene	znch2
111	CCH₂	vinylidene	vinylidene
112	CuCH₃	monomethyl copper	cuch3
113	ZnCH₃	Zinc monomethyl	znch3
114	CH₃CH	methylmethylene	ch3ch
115	CH₂SiH₂	silaethylene	ch2sih2
116	C₂H₅⁺	Ethyl cation	c2h5+
117	BeN^-	Beryllium mononitride anion	ben-
118	BN^-	boron nitride anion	bn-
119	AlN^-	aluminum mononitride anion	aln-
120	AlN⁺	aluminum mononitride cation	aln+
121	BN⁺	boron nitride cation	bn+
122	AlN	Aluminum nitride	aln
123	CN⁺	Cyano cation	cn+
124	CP^-	carbon monophosphide anion	cp-
125	CP⁺	carbon monophosphide cation	cp+
126	SiN^-	silicon mononitride anion	sin-
127	SiN⁺	silicon mononitride cation	sin+
128	SiP^-	Silicon monophosphide anion	sip-
129	SiP⁺	Silicon monophosphide cation	sip+
130	TiN	Titanium mononitride	tin
131	PN^-	phosphorus nitride anion	pn-
132	PN⁺	phosphorus nitride cation	pn+
133	P₂^-	phosphorus diatomic anion	p2-
134	P₂⁺	phosphorus diatomic cation	p2+
135	SbN	Antimony nitride	sbn
136	HNB	hydrogen nitrogen boron	hnb
137	HNC	hydrogen isocyanide	hnc
138	HCN^-	Hydrogen cyanide anion	hcn-
139	NNH	Dinitrogen monohydride	nnh
140	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
141	H₂CN⁺	hydrocyanonium cation	h2cn+
142	CH₃NH₃⁺	protonated methylamine	ch3nh3+
143	LiO^-	lithium oxide anion	lio-
144	LiO⁺	lithium oxide cation	lio+
145	NaO^-	sodium oxide anion	nao-
146	NaO⁺	sodium oxide cation	nao+
147	KO	Potassium monoxide	ko
148	KO⁺	Potassium monoxide cation	ko+
149	CuO	Copper Monoxide	cuo
150	BeO^-	Beryllium monoxide anion	beo-
151	MgO^-	magnesium oxide anion	mgo-
152	MgO⁺	magnesium oxide cation	mgo+
153	CaO	Calcium monoxide	cao
154	MgS^-	magnesium sulfide anion	mgs-
155	MgS⁺	magnesium sulfide cation	mgs+
156	CaS	Calcium sulfide	cas
157	ZnO	zinc monoxide	zno
158	BeS^-	Beryllium monosulfide anion	bes-
159	BeS⁺	Beryllium monosulfide cation	bes+
160	BO^-	boron monoxide anion	bo-
161	AlO^-	Aluminum monoxide anion	alo-
162	AlO⁺	aluminum monoxide cation	alo+
163	BS^-	boron monosulfide anion	bs-
164	BS⁺	boron monosulfide cation	bs+
165	AlS^-	aluminum monosulfide anion	als-
166	AlS⁺	aluminum monosulfide cation	als+
167	BO⁺	boron monoxide cation	bo+
168	CS^-	carbon monosulfide anion	cs-
169	CS⁺	carbon monosulfide cation	cs+
170	SiO^-	silicon monoxide anion	sio-
171	SiO⁺	silicon monoxide cation	sio+
172	SiS^-	silicon monosulfide anion	sis-
173	SiS⁺	silicon monosulfide cation	sis+
174	CSe^-	Carbon monoselenide anion	cse-
175	CSe⁺	Carbon monoselenide cation	cse+
176	NS⁺	nitrogen sulfide cation	ns+
177	PO^-	phosphorus monoxide anion	po-
178	PO⁺	phosphorus monoxide cation	po+
179	PS^-	phosphorus monosulfide anion	ps-
180	PS⁺	phosphorus monosulfide cation	ps+
181	SO^-	sulfur monoxide anion	so-
182	S₂^-	sulfur diatomic anion	s2-
183	S₂⁺	sulfur diatomic cation	s2+
184	SeO^-	selenium monoxide anion	seo-
185	SeO⁺	selenium monoxide cation	seo+
186	SeS^-	selenium monosulfide anion	ses-
187	SeS⁺	selenium monosulfide cation	ses+
188	TeO	Tellurium monoxide	teo
189	Se₂^-	selenium diatomic anion	se2-
190	Se₂⁺	selenium diatomic cation	se2+
191	Te₂	Tellurium diatomic	te2
192	KOH	Potassium hydroxide	koh
193	CaOH	Calcium monohydroxide	caoh
194	HCS	Thioformyl radical	hcs
195	HCS^-	Thioformyl anion	hcs-
196	HCS⁺	Thioformyl cation	hcs+
197	HNO^-	Nitrosyl hydride anion	hno-
198	HO₂^-	Hydroperoxy anion	ho2-
199	CH₃SeH	Methane selenol	ch3seh
200	H₂ONH₃	Water Ammonia Dimer	h2onh3
201	LiCl^-	lithium chloride anion	licl-
202	LiCl⁺	lithium chloride cation	licl+
203	NaF^-	sodium fluoride anion	naf-
204	KF	Potassium Fluoride	kf
205	NaCl^-	sodium chloride anion	nacl-
206	NaCl⁺	sodium chloride cation	nacl+
207	KCl	Potassium Chloride	kcl
208	CuF	Copper monofluoride	cuf
209	LiBr^-	lithium bromide anion	libr-
210	LiBr⁺	lithium bromide cation	libr+
211	CuCl	Copper monochloride	cucl
212	NaBr	Sodium Bromide	nabr
213	NaBr^-	sodium bromide anion	nabr-
214	NaBr⁺	sodium bromide cation	nabr+
215	KBr	Potassium Bromide	kbr
216	LiI	Lithium Iodide	lii
217	NaI	Sodium Iodide	nai
218	KI	Potassium Iodide	ki
219	LiF^-	lithium fluoride anion	lif-
220	BeF⁺	Beryllium monofluoride cation	bef+
221	MgF^-	magnesium fluoride anion	mgf-
222	CaF	Calcium monofluoride	caf
223	MgCl^-	magnesium monochloride anion	mgcl-
224	MgCl⁺	magnesium monochloride cation	mgcl+
225	CaCl	calcium monochloride	cacl
226	ZnF^-	Zinc monofluoride anion	znf-
227	ZnF⁺	Zinc monofluoride cation	znf+
228	ZnCl	Zinc monochloride	zncl
229	CaBr	Calcium monobromide	cabr
230	BeCl^-	beryllium monochloride anion	becl-
231	BeCl⁺	beryllium monochloride cation	becl+
232	BF^-	Boron monofluoride anion	bf-
233	BF⁺	Boron monofluoride cation	bf+
234	AlF^-	Aluminum monofluoride anion	alf-
235	AlF⁺	Aluminum monofluoride cation	alf+
236	BCl^-	boron monochloride anion	bcl-
237	BCl⁺	boron monochloride cation	bcl+
238	AlCl^-	aluminum monochloride anion	alcl-
239	AlCl⁺	aluminum monochloride cation	alcl+
240	AlI	Aluminum monoiodide	ali
241	CF^-	carbon monofluoride anion	cf-
242	CF⁺	carbon monofluoride cation	cf+
243	CCl^-	carbon monochloride anion	ccl-
244	CCl⁺	carbon monochloride cation	ccl+
245	SiCl^-	silicon monochloride anion	sicl-
246	SiCl⁺	silicon monochloride cation	sicl+
247	NF^-	nitrogen monofluorine anion	nf-
248	NF⁺	nitrogen monofluoirde cation	nf+
249	NCl^-	nitrogen monochloride anion	ncl-
250	NCl⁺	nitrogen monochloride cation	ncl+
251	PF^-	phosphorus monofluoride anion	pf-
252	PF⁺	phosphorus monofluoride cation	pf+
253	PCl^-	phosphorus monochloride anion	pcl-
254	PCl⁺	phosphorus monochloride cation	pcl+
255	SbF	Antimony monofluoride	sbf
256	SbCl	Antimony monochloride	sbcl
257	FO^-	flourine oxide anion	fo-
258	FO⁺	fluorine monoxide cation	fo+
259	ClO^-	chlorine monoxide anion	clo-
260	SF^-	sulfur monofluoride anion	sf-
261	SCl^-	sulfur monochloride anion	scl-
262	IO	Iodine monoxide	io
263	ClF^-	clorine monofluoride anion	clf-
264	BrF^-	bromine fluoride anion	brf-
265	BrF⁺	bromine fluoride cation	brf+
266	BrCl^-	bromine chloride anion	brcl-
267	BrCl⁺	bromine chloride cation	brcl+
268	IF	Iodine monofluoride	if
269	ICl	Iodine monochloride	icl
270	IBr	Iodine monobromide	ibr
271	I₂	Iodine diatomic	i2
272	I₂⁺	Iodine diatomic cation	i2+
273	HOI	Hypoiodous acid	hoi
274	FHF	Hydrogen difluoride	fhf
275	NH₂F	monofluoroamine	nh2f
276	H₂F₂	Hydrogen fluoride dimer	h2f2
277	CH₃I	methyl iodide	ch3i
278	SiH₃I	Silyl Iodide	sih3i
279	C₃⁺	carbon trimer cation	c3+
280	C₃H₃^-	Propargyl anion	c3h3-
281	C₃H₃⁺	cyclopropenyl cation	cpr+
282	C₃H₃⁺	Propargyl cation	c3h3+
283	Zn(CH₃)₂	dimethyl zinc	dmz
284	SiH₂(CH₃)₂	dimethylsilane	dms
285	KCN	Potassium cyanide	kcn
286	CuCN	Copper cyanide	cucn
287	N₃^-	azide anion	n3-
288	HCNN	diazomethyl radical	hcnn
289	CH₂N₂	diazirine	ch2n2
290	CH₂NN	diazomethane	ch2nn
291	CH₃NC	methyl isocyanide	ch3nc
292	NHCHNH₂	aminomethanimine	cn2h4
293	CH₂CHNH₂	aminoethene	aminoethene
294	CH₂NCH₃	N-methylmethanimine	nmm
295	NH₂BHNH₂	diaminoborane	nh2bhnh2
296	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
297	CNO^-	fulminate	cno-
298	NCO^-	cyanate	nco-
299	SCN	thiocyanato radical	scn
300	SCN^-	thiocyanide anion	scn-
301	N₂O⁺	Nitrous oxide cation	n2o+
302	OCS⁺	Carbonyl sulfide cation	cos+
303	CS₂⁺	Carbon disulfide cation	cs2+
304	SCTe	Carbon sulfide Telluride	scte
305	NO₂^-	Nitrogen dioxide anion	no2-
306	PO₂^-	Phosphorus dioxide anion	po2-
307	PO₂⁺	Phosphorus dioxide cation	po2+
308	O₃^-	Ozone anion	o3-
309	O₃⁺	Ozone cation	o3+
310	SO₂^-	Sulfur dioxide anion	so2-
311	SO₂⁺	Sulfur dioxide cation	so2+
312	TeO₂	Tellurium Dioxide	teo2
313	CS₂H⁺	Carbon disulfide, protonated	cs2h+
314	HOCN	cyanic acid	hocn
315	HCO₂^-	formate anion	hco2-
316	HNNO	nitrosoazane	hnno
317	HOCO⁺	Hydrocarboxyl cation	hoco+
318	HNO₂⁺	nitrous acid cation	hno2+
319	CH₂CO⁺	Ketene cation	ch2co+
320	HCCOH	ethynol	hccoh
321	CH₂O₂	Dioxirane	diox
322	CH₃CO^-	Acetyl anion	ch3co-
323	CH₃CO⁺	acetyl cation	ch3co+
324	CH₃OO	methylperoxy radical	ch3oo
325	CH₃OO^-	methylperoxy anion	ch3oo-
326	CH₃OO⁺	methylperoxy cation	ch3oo+
327	CH₂CHOH	ethenol	ch2choh
328	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
329	CH₃OOH	Methyl peroxide	ch3ooh
330	H₂OH₂CO	water formaldehyde dimer	h2oh2co
331	CH₃OHH₂O	methanol water dimer	ch3ohh2o
332	H₂OCH₃OH	water methanol dimer	h2och3oh
333	ZnF₂	Zinc difluoride	znf2
334	FCN	Cyanogen fluoride	fcn
335	ICN	Cyanogen iodide	icn
336	MgCl₂	Magnesium dichloride	mgcl2
337	CaCl₂	Calcium Chloride	cacl2
338	ZnCl₂	Zinc dichloride	zncl2
339	CaBr₂	Calcium dibromide	cabr2
340	CaF₂	Calcium difluoride	caf2
341	INO	Nitrosyl iodide	ino
342	CF₂^-	Difluoromethylene anion	cf2-
343	CF₂⁺	Difluoromethylene cation	cf2+
344	CCl₂⁺	dichloromethylene cation	ccl2+
345	ClOO⁺	chloroperoxy cation	cloo+
346	OClO⁺	Chlorine dioxide cation	oclo+
347	NF₂⁺	Difluoroamino cation	nf2+
348	SF₂⁺	sulfur difluoride cation	sf2+
349	I₃^-	triiodide	i3-
350	HCCF⁺	fluoroacetylene cation	hccf+
351	HFCO	formyl fluoride	hfco
352	CH₂FCl	fluorochloromethane	ch2fcl
353	CH₂FI	fluoroiodomethane	ch2fi
354	CH₂ClI	chloroiodomethane	ch2cli
355	CH₂BrI	bromoiodomethane	ch2bri
356	CH₂I₂	Diiodomethane	ch2i2
357	CH₂CHF⁺	fluoroethene cation	ch2chf+
358	C₂H₃Br	vinyl bromide	c2h3br
359	C₂H₃I	Vinyl iodide	c2h3i
360	CH₃OCl	methyl hypochlorite	ch3ocl
361	C₂H₅F	fluoroethane	c2h5f
362	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
363	C₂H₅I	Ethyl iodide	c2h5i
364	XeF₂	Xenon difluoride	xef2
365	C₄⁺	Carbon tetramer cation	c4+
366	C₄H₄	cyclobutadiene	cbd
367	B(CH₃)₃	trimethylborane	bme3
368	Al(CH₃)₃	trimethyl aluminum	tma
369	SiH(CH₃)₃	trimethylsilane	trimsi
370	C₂N₂⁺	Cyanogen cation	c2n2+
371	HCCCN	Cyanoacetylene	hcccn
372	C₃H₇N	Azetidine	azet
373	CH₃NHNHCH₃	dimethyl hydrazine	dmh
374	As(CH₃)₃	trimethyl arsine	tmas
375	Li₂O₂	dilithium dioxide	li2o2
376	K₂O₂	dipotassium dioxide	k2o2
377	CO₃^--	carbonate	co3--
378	NO₃	Nitrogen trioxide	no3
379	SO₃^-	Sulfur trioxide anion	so3-
380	SO₃⁺	Sulfur trioxide cation	so3+
381	TeO₃	Tellurium trioxide	teo3
382	HCO₃^-	bicarbonate anion	hco3-
383	C₂H₂CO	cyclopropenone	c2h2co
384	HCCCHO	2-propynal	hcccho
385	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
386	H₂CS₃	thiocarbonic acid	h2cs3
387	CH₃COO^-	acetate anion	ch3coo-
388	H₃BO₃	Boric acid	h3bo3
389	C₃H₄O	2-Propyn-1-ol	c107197
390	C₃H₄O	allenol	c9000071
391	C₃H₄O	Methylketene	c6004440
392	NH₂CONH₂⁺	Urea cation	urea+
393	C₂H₄O₂	1,3-dioxetane	c2h4o2
394	CHOCH₂OH	hydroxy acetaldehyde	haa
395	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
396	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
397	HCOOHH₂O	Formic acid water dimer	hcoohh2o
398	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
399	C₂H₅OO	ethylperoxy radical	c2h5oo
400	CH₃OOCH₃	dimethylperoxide	dmp
401	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
402	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
403	Na₂F₂	Sodium Fluoride Dimer	na2f2
404	C₂F₂	difluoroacetylene	c2f2
405	C₂Cl₂	dichloroacetylene	c2cl2
406	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
407	AlBr₃	Aluminum Bromide	albr3
408	ClO₃	Chlorine trioxide	clo3
409	ClO₃^-	chlorate anion	clo3-
410	BrO₃^-	Bromate anion	bro3-
411	CCl₃^-	Trichloromethyl anion	ccl3-
412	CCl₃⁺	Trichloromethyl cation	ccl3+
413	SiCl₃	trichlorosilyl radical	sicl3
414	SiCl₃⁺	trichlorosilyl cation	sicl3+
415	FSSF	Difluorodisulfane	fssf
416	S₂F₂	Thio-thionyl fluoride	s2f2
417	SOCl₂	thionyl chloride	socl2
418	NF₃⁺	Nitrogen trifluoride cation	nf3+
419	SbF₃	Antimony Trifluoride	sbf3
420	SbCl₃	Antimony Trichloride	sbcl3
421	AsBr₃	Arsenic tribromide	asbr3
422	NI₃	Nitrogen triiodide	ni3
423	PI₃	Phosphorus triiodide	pi3
424	IF₃	iodone trifluoride	if3
425	CHF₂Cl	difluorochloromethane	chf2cl
426	CHFCl₂	fluorodichloromethane	chfcl2
427	CHF₂I	difluoroiodomethane	chf2i
428	CHFClI	fluorochloroiodomethane	chfcli
429	CHCl₂I	dichloroiodomethane	chcl2i
430	CHI₃	Iodoform	chi3
431	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
432	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
433	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
434	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
435	CH₂ClCHO	chloroacetaldehyde	ch2clcho
436	CH₂CFCH₃	2-fluoropropene	2fpro
437	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
438	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
439	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
440	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
441	CH₃CH₂CH₂Br	n-propyl bromide	prbr
442	CH₃CHBrCH₃	i-propyl bromide	iprbr
443	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
444	C₅H₅^-	cylopentadienyl anion	c5h5-
445	C₅H₇	1,3-pentadienyl radical	pdyl
446	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
447	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
448	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
449	Si(CH₃)₄	tetramethylsilane	tms
450	C₂H₃N₃	1H-1,2,4-Triazole	c288880
451	C₄H₅N	2H-pyrrole	pyrrole2
452	C₄H₅N	3H-pyrrole	pyrrole3
453	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
454	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
455	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
456	C₃O₂⁺	Carbon suboxide cation	c3o2+
457	CaCO₃	Calcium Carbonate	caco3
458	PO₄^---	phosphate	po4---
459	SO₄^--	sulfate	so4--
460	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
461	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
462	C₄H₄O⁺	Furan cation	furan+
463	C₃H₄O₂	propanedial	propanedial
464	C₃H₄O₂	propenalol	propenalol
465	C₂H₄O₃	trioxolane124	triox
466	C₄H₆O	cis-2-butenal	butenal2c
467	C₄H₆O	Furan, 2,5-dihydro-	furan25h
468	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
469	C₃H₇NO	dimethylformamide	dmf
470	C₄H₈O	Furan, tetrahydro-	thf
471	C₃H₈O₂	1,3-Propanediol	c504632
472	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
473	C₄H₁₀O⁺	1-Butanol cation	butanol1+
474	ClONO₂	Chlorine nitrate	clono2
475	TiCl₄	Titanium tetrachloride	ticl4
476	ClO₄^-	perchlorate anion	clo4-
477	BF₄^-	tetrafluoroboron anion	bf4-
478	CCl₄⁺	Carbon tetrachloride cation	ccl4+
479	CF₃I	trifluoroiodomethane	cf3i
480	CCl₃I	trichloroiodomethane	ccl3i
481	CFClBrI	fluorochlorobromoiodomethane	cfclbri
482	CF₂I₂	difluorodiiodomethane	cf2i2
483	CCl₂I₂	dichlorodiiodomethane	ccl2i2
484	CBr₃I	tribromoiododmethane	cbr3i
485	CI₄	tetraiodomethane	ci4
486	SiI₄	silicon tetraiodide	sii4
487	C₂HF₃	Trifluoroethylene	c2hf3
488	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
489	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
490	CHClCCHCl	1,3-dichloroallene	chclcchcl
491	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
492	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
493	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
494	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
495	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
496	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
497	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
498	C₄H₉F	1-fluorobutane	butaf1
499	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
500	XeF₄	Xenon tetrafluoride	xef4

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

NaH^-

sodium hydride anion

nah-

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

SiH₃^-

Silyl anion

sih3-

CH₄⁺

Methane cation

ch4+

SnH₄

Stannane

snh4

Antimony atom

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

SbH

Antimony monohydride

sbh

NH₂^-

amino anion

nh2-

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

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+

H₂F⁺

dihydrogen fluoride cation

h2f+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

NeH⁺

neon hydrogen cation

neh+

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

Li₂^-

lithium diatomic anion

li2-

NaLi^-

lithium sodium anion

lina-

NaLi⁺

lithium sodium cation

lina+

LiK

Lithium Potassium

lik

NaK

Sodium Potassium

nak

NaK⁺

Sodium Potassium diatomic cation

nak+

K₂

Potassium diatomic

Cu₂

Copper diatomic

cu2

Be₂^-

Beryllium diatomic anion

be2-

Be₂⁺

Beryllium diatomic cation

be2+

Mg₂^-

magnesium diatomic anion

mg2-

Mg₂⁺

magnesium diatomic cation

mg2+

Ca₂

Calcium diatomic

ca2

B₂^-

Boron diatomic anion

b2-

Al₂^-

aluminum diatomic anion

al2-

100

Al₂⁺

aluminum diatomic cation

al2+

101

CaC

Calcium monocarbide

cac

102

BC^-

boron monocarbide anion

bc-

103

BC⁺

boron monocarbide cation

bc+

104

C₂^-

carbon diatomic anion

c2-

105

SiC^-

silicon monocarbide anion

sic-

106

SiC⁺

silicon monocarbide cation

sic+

107

Si₂^-

silcon diatomic anion

si2-

108

Si₂⁺

silcon diatomic cation

si2+

109

C₂H⁺

Ethynyl cation

c2h+

110

ZnCH₂

Zinc methylene

znch2

111

CCH₂

vinylidene

112

CuCH₃

monomethyl copper

cuch3

113

ZnCH₃

Zinc monomethyl

znch3

114

CH₃CH

methylmethylene

ch3ch

115

CH₂SiH₂

silaethylene

ch2sih2

116

C₂H₅⁺

Ethyl cation

c2h5+

117

BeN^-

Beryllium mononitride anion

ben-

118

BN^-

boron nitride anion

bn-

119

AlN^-

aluminum mononitride anion

aln-

120

AlN⁺

aluminum mononitride cation

aln+

121

BN⁺

boron nitride cation

bn+

122

AlN

Aluminum nitride

aln

123

CN⁺

Cyano cation

cn+

124

CP^-

carbon monophosphide anion

cp-

125

CP⁺

carbon monophosphide cation

cp+

126

SiN^-

silicon mononitride anion

sin-

127

SiN⁺

silicon mononitride cation

sin+

128

SiP^-

Silicon monophosphide anion

sip-

129

SiP⁺

Silicon monophosphide cation

sip+

130

TiN

Titanium mononitride

tin

131

PN^-

phosphorus nitride anion

pn-

132

PN⁺

phosphorus nitride cation

pn+

133

P₂^-

phosphorus diatomic anion

p2-

134

P₂⁺

phosphorus diatomic cation

p2+

135

SbN

Antimony nitride

sbn

136

HNB

hydrogen nitrogen boron

hnb

137

HNC

hydrogen isocyanide

hnc

138

HCN^-

Hydrogen cyanide anion

hcn-

139

NNH

Dinitrogen monohydride

nnh

140

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

141

H₂CN⁺

hydrocyanonium cation

h2cn+

142

CH₃NH₃⁺

protonated methylamine

ch3nh3+

143

LiO^-

lithium oxide anion

lio-

144

LiO⁺

lithium oxide cation

lio+

145

NaO^-

sodium oxide anion

nao-

146

NaO⁺

sodium oxide cation

nao+

147

Potassium monoxide

148

KO⁺

Potassium monoxide cation

ko+

149

CuO

Copper Monoxide

cuo

150

BeO^-

Beryllium monoxide anion

beo-

151

MgO^-

magnesium oxide anion

mgo-

152

MgO⁺

magnesium oxide cation

mgo+

153

CaO

Calcium monoxide

cao

154

MgS^-

magnesium sulfide anion

mgs-

155

MgS⁺

magnesium sulfide cation

mgs+

156

CaS

Calcium sulfide

cas

157

ZnO

zinc monoxide

zno

158

BeS^-

Beryllium monosulfide anion

bes-

159

BeS⁺

Beryllium monosulfide cation

bes+

160

BO^-

boron monoxide anion

bo-

161

AlO^-

Aluminum monoxide anion

alo-

162

AlO⁺

aluminum monoxide cation

alo+

163

BS^-

boron monosulfide anion

bs-

164

BS⁺

boron monosulfide cation

bs+

165

AlS^-

aluminum monosulfide anion

als-

166

AlS⁺

aluminum monosulfide cation

als+

167

BO⁺

boron monoxide cation

bo+

168

CS^-

carbon monosulfide anion

cs-

169

CS⁺

carbon monosulfide cation

cs+

170

SiO^-

silicon monoxide anion

sio-

171

SiO⁺

silicon monoxide cation

sio+

172

SiS^-

silicon monosulfide anion

sis-

173

SiS⁺

silicon monosulfide cation

sis+

174

CSe^-

Carbon monoselenide anion

cse-

175

CSe⁺

Carbon monoselenide cation

cse+

176

NS⁺

nitrogen sulfide cation

ns+

177

PO^-

phosphorus monoxide anion

po-

178

PO⁺

phosphorus monoxide cation

po+

179

PS^-

phosphorus monosulfide anion

ps-

180

PS⁺

phosphorus monosulfide cation

ps+

181

SO^-

sulfur monoxide anion

so-

182

S₂^-

sulfur diatomic anion

s2-

183

S₂⁺

sulfur diatomic cation

s2+

184

SeO^-

selenium monoxide anion

seo-

185

SeO⁺

selenium monoxide cation

seo+

186

SeS^-

selenium monosulfide anion

ses-

187

SeS⁺

selenium monosulfide cation

ses+

188

TeO

Tellurium monoxide

teo

189

Se₂^-

selenium diatomic anion

se2-

190

Se₂⁺

selenium diatomic cation

se2+

191

Te₂

Tellurium diatomic

te2

192

KOH

Potassium hydroxide

koh

193

CaOH

Calcium monohydroxide

caoh

194

HCS

Thioformyl radical

hcs

195

HCS^-

Thioformyl anion

hcs-

196

HCS⁺

Thioformyl cation

hcs+

197

HNO^-

Nitrosyl hydride anion

hno-

198

HO₂^-

Hydroperoxy anion

ho2-

199

CH₃SeH

Methane selenol

ch3seh

200

H₂ONH₃

Water Ammonia Dimer

h2onh3

201

LiCl^-

lithium chloride anion

licl-

202

LiCl⁺

lithium chloride cation

licl+

203

NaF^-

sodium fluoride anion

naf-

204

Potassium Fluoride

205

NaCl^-

sodium chloride anion

nacl-

206

NaCl⁺

sodium chloride cation

nacl+

207

KCl

Potassium Chloride

kcl

208

CuF

Copper monofluoride

cuf

209

LiBr^-

lithium bromide anion

libr-

210

LiBr⁺

lithium bromide cation

libr+

211

CuCl

Copper monochloride

cucl

212

NaBr

Sodium Bromide

nabr

213

NaBr^-

sodium bromide anion

nabr-

214

NaBr⁺

sodium bromide cation

nabr+

215

KBr

Potassium Bromide

kbr

216

LiI

Lithium Iodide

lii

217

NaI

Sodium Iodide

nai

218

Potassium Iodide

219

LiF^-

lithium fluoride anion

lif-

220

BeF⁺

Beryllium monofluoride cation

bef+

221

MgF^-

magnesium fluoride anion

mgf-

222

CaF

Calcium monofluoride

caf

223

MgCl^-

magnesium monochloride anion

mgcl-

224

MgCl⁺

magnesium monochloride cation

mgcl+

225

CaCl

calcium monochloride

cacl

226

ZnF^-

Zinc monofluoride anion

znf-

227

ZnF⁺

Zinc monofluoride cation

znf+

228

ZnCl

Zinc monochloride

zncl

229

CaBr

Calcium monobromide

cabr

230

BeCl^-

beryllium monochloride anion

becl-

231

BeCl⁺

beryllium monochloride cation

becl+

232

BF^-

Boron monofluoride anion

bf-

233

BF⁺

Boron monofluoride cation

bf+

234

AlF^-

Aluminum monofluoride anion

alf-

235

AlF⁺

Aluminum monofluoride cation

alf+

236

BCl^-

boron monochloride anion

bcl-

237

BCl⁺

boron monochloride cation

bcl+

238

AlCl^-

aluminum monochloride anion

alcl-

239

AlCl⁺

aluminum monochloride cation

alcl+

240

AlI

Aluminum monoiodide

ali

241

CF^-

carbon monofluoride anion

cf-

242

CF⁺

carbon monofluoride cation

cf+

243

CCl^-

carbon monochloride anion

ccl-

244

CCl⁺

carbon monochloride cation

ccl+

245

SiCl^-

silicon monochloride anion

sicl-

246

SiCl⁺

silicon monochloride cation

sicl+

247

NF^-

nitrogen monofluorine anion

nf-

248

NF⁺

nitrogen monofluoirde cation

nf+

249

NCl^-

nitrogen monochloride anion

ncl-

250

NCl⁺

nitrogen monochloride cation

ncl+

251

PF^-

phosphorus monofluoride anion

pf-

252

PF⁺

phosphorus monofluoride cation

pf+

253

PCl^-

phosphorus monochloride anion

pcl-

254

PCl⁺

phosphorus monochloride cation

pcl+

255

SbF

Antimony monofluoride

sbf

256

SbCl

Antimony monochloride

sbcl

257

FO^-

flourine oxide anion

fo-

258

FO⁺

fluorine monoxide cation

fo+

259

ClO^-

chlorine monoxide anion

clo-

260

SF^-

sulfur monofluoride anion

sf-

261

SCl^-

sulfur monochloride anion

scl-

262

Iodine monoxide

263

ClF^-

clorine monofluoride anion

clf-

264

BrF^-

bromine fluoride anion

brf-

265

BrF⁺

bromine fluoride cation

brf+

266

BrCl^-

bromine chloride anion

brcl-

267

BrCl⁺

bromine chloride cation

brcl+

268

Iodine monofluoride

269

ICl

Iodine monochloride

icl

270

IBr

Iodine monobromide

ibr

271

I₂

Iodine diatomic

272

I₂⁺

Iodine diatomic cation

i2+

273

HOI

Hypoiodous acid

hoi

274

FHF

Hydrogen difluoride

fhf

275

NH₂F

monofluoroamine

nh2f

276

H₂F₂

Hydrogen fluoride dimer

h2f2

277

CH₃I

methyl iodide

ch3i

278

SiH₃I

Silyl Iodide

sih3i

279

C₃⁺

carbon trimer cation

c3+

280

C₃H₃^-

Propargyl anion

c3h3-

281

C₃H₃⁺

cyclopropenyl cation

cpr+

282

C₃H₃⁺

Propargyl cation

c3h3+

283

Zn(CH₃)₂

dimethyl zinc

dmz

284

SiH₂(CH₃)₂

dimethylsilane

dms

285

KCN

Potassium cyanide

kcn

286

CuCN

Copper cyanide

cucn

287

N₃^-

azide anion

n3-

288

HCNN

diazomethyl radical

hcnn

289

CH₂N₂

diazirine

ch2n2

290

CH₂NN

diazomethane

ch2nn

291

CH₃NC

methyl isocyanide

ch3nc

292

NHCHNH₂

aminomethanimine

cn2h4

293

CH₂CHNH₂

aminoethene

294

CH₂NCH₃

N-methylmethanimine

nmm

295

NH₂BHNH₂

diaminoborane

nh2bhnh2

296

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

297

CNO^-

fulminate

cno-

298

NCO^-

cyanate

nco-

299

SCN

thiocyanato radical

scn

300

SCN^-

thiocyanide anion

scn-

301

N₂O⁺

Nitrous oxide cation

n2o+

302

OCS⁺

Carbonyl sulfide cation

cos+

303

CS₂⁺

Carbon disulfide cation

cs2+

304

SCTe

Carbon sulfide Telluride

scte

305

NO₂^-

Nitrogen dioxide anion

no2-

306

PO₂^-

Phosphorus dioxide anion

po2-

307

PO₂⁺

Phosphorus dioxide cation

po2+

308

O₃^-

Ozone anion

o3-

309

O₃⁺

Ozone cation

o3+

310

SO₂^-

Sulfur dioxide anion

so2-

311

SO₂⁺

Sulfur dioxide cation

so2+

312

TeO₂

Tellurium Dioxide

teo2

313

CS₂H⁺

Carbon disulfide, protonated

cs2h+

314

HOCN

cyanic acid

hocn

315

HCO₂^-

formate anion

hco2-

316

HNNO

nitrosoazane

hnno

317

HOCO⁺

Hydrocarboxyl cation

hoco+

318

HNO₂⁺

nitrous acid cation

hno2+

319

CH₂CO⁺

Ketene cation

ch2co+

320

HCCOH

ethynol

hccoh

321

CH₂O₂

Dioxirane

diox

322

CH₃CO^-

Acetyl anion

ch3co-

323

CH₃CO⁺

acetyl cation

ch3co+

324

CH₃OO

methylperoxy radical

ch3oo

325

CH₃OO^-

methylperoxy anion

ch3oo-

326

CH₃OO⁺

methylperoxy cation

ch3oo+

327

CH₂CHOH

ethenol

ch2choh

328

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

329

CH₃OOH

Methyl peroxide

ch3ooh

330

H₂OH₂CO

water formaldehyde dimer

h2oh2co

331

CH₃OHH₂O

methanol water dimer

ch3ohh2o

332

H₂OCH₃OH

water methanol dimer

h2och3oh

333

ZnF₂

Zinc difluoride

znf2

334

FCN

Cyanogen fluoride

fcn

335

ICN

Cyanogen iodide

icn

336

MgCl₂

Magnesium dichloride

mgcl2

337

CaCl₂

Calcium Chloride

cacl2

338

ZnCl₂

Zinc dichloride

zncl2

339

CaBr₂

Calcium dibromide

cabr2

340

CaF₂

Calcium difluoride

caf2

341

INO

Nitrosyl iodide

ino

342

CF₂^-

Difluoromethylene anion

cf2-

343

CF₂⁺

Difluoromethylene cation

cf2+

344

CCl₂⁺

dichloromethylene cation

ccl2+

345

ClOO⁺

chloroperoxy cation

cloo+

346

OClO⁺

Chlorine dioxide cation

oclo+

347

NF₂⁺

Difluoroamino cation

nf2+

348

SF₂⁺

sulfur difluoride cation

sf2+

349

I₃^-

triiodide

i3-

350

HCCF⁺

fluoroacetylene cation

hccf+

351

HFCO

formyl fluoride

hfco

352

CH₂FCl

fluorochloromethane

ch2fcl

353

CH₂FI

fluoroiodomethane

ch2fi

354

CH₂ClI

chloroiodomethane

ch2cli

355

CH₂BrI

bromoiodomethane

ch2bri

356

CH₂I₂

Diiodomethane

ch2i2

357

CH₂CHF⁺

fluoroethene cation

ch2chf+

358

C₂H₃Br

vinyl bromide

c2h3br

359

C₂H₃I

Vinyl iodide

c2h3i

360

CH₃OCl

methyl hypochlorite

ch3ocl

361

C₂H₅F

fluoroethane

c2h5f

362

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

363

C₂H₅I

Ethyl iodide

c2h5i

364

XeF₂

Xenon difluoride

xef2

365

C₄⁺

Carbon tetramer cation

c4+

366

C₄H₄

cyclobutadiene

cbd

367

B(CH₃)₃

trimethylborane

bme3

368

Al(CH₃)₃

trimethyl aluminum

tma

369

SiH(CH₃)₃

trimethylsilane

trimsi

370

C₂N₂⁺

Cyanogen cation

c2n2+

371

HCCCN

Cyanoacetylene

hcccn

372

C₃H₇N

Azetidine

azet

373

CH₃NHNHCH₃

dimethyl hydrazine

dmh

374

As(CH₃)₃

trimethyl arsine

tmas

375

Li₂O₂

dilithium dioxide

li2o2

376

K₂O₂

dipotassium dioxide

k2o2

377

CO₃^--

carbonate

co3--

378

NO₃

Nitrogen trioxide

no3

379

SO₃^-

Sulfur trioxide anion

so3-

380

SO₃⁺

Sulfur trioxide cation

so3+

381

TeO₃

Tellurium trioxide

teo3

382

HCO₃^-

bicarbonate anion

hco3-

383

C₂H₂CO

cyclopropenone

c2h2co

384

HCCCHO

2-propynal

hcccho

385

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

386

H₂CS₃

thiocarbonic acid

h2cs3

387

CH₃COO^-

acetate anion

ch3coo-

388

H₃BO₃

Boric acid

h3bo3

389

C₃H₄O

2-Propyn-1-ol

c107197

390

C₃H₄O

allenol

c9000071

391

C₃H₄O

Methylketene

c6004440

392

NH₂CONH₂⁺

Urea cation

urea+

393

C₂H₄O₂

1,3-dioxetane

c2h4o2

394

CHOCH₂OH

hydroxy acetaldehyde

haa

395

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

396

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

397

HCOOHH₂O

Formic acid water dimer

hcoohh2o

398

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

399

C₂H₅OO

ethylperoxy radical

c2h5oo

400

CH₃OOCH₃

dimethylperoxide

dmp

401

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

402

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

403

Na₂F₂

Sodium Fluoride Dimer

na2f2

404

C₂F₂

difluoroacetylene

c2f2

405

C₂Cl₂

dichloroacetylene

c2cl2

406

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

407

AlBr₃

Aluminum Bromide

albr3

408

ClO₃

Chlorine trioxide

clo3

409

ClO₃^-

chlorate anion

clo3-

410

BrO₃^-

Bromate anion

bro3-

411

CCl₃^-

Trichloromethyl anion

ccl3-

412

CCl₃⁺

Trichloromethyl cation

ccl3+

413

SiCl₃

trichlorosilyl radical

sicl3

414

SiCl₃⁺

trichlorosilyl cation

sicl3+

415

FSSF

Difluorodisulfane

fssf

416

S₂F₂

Thio-thionyl fluoride

s2f2

417

SOCl₂

thionyl chloride

socl2

418

NF₃⁺

Nitrogen trifluoride cation

nf3+

419

SbF₃

Antimony Trifluoride

sbf3

420

SbCl₃

Antimony Trichloride

sbcl3

421

AsBr₃

Arsenic tribromide

asbr3

422

NI₃

Nitrogen triiodide

ni3

423

PI₃

Phosphorus triiodide

pi3

424

IF₃

iodone trifluoride

if3

425

CHF₂Cl

difluorochloromethane

chf2cl

426

CHFCl₂

fluorodichloromethane

chfcl2

427

CHF₂I

difluoroiodomethane

chf2i

428

CHFClI

fluorochloroiodomethane

chfcli

429

CHCl₂I

dichloroiodomethane

chcl2i

430

CHI₃

Iodoform

chi3

431

C₂H₂F₂

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

c2h2f2e

432

C₂H₂F₂

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

c2h2f2z

433

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

434

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

435

CH₂ClCHO

chloroacetaldehyde

ch2clcho

436

CH₂CFCH₃

2-fluoropropene

2fpro

437

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

438

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

439

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

440

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

441

CH₃CH₂CH₂Br

n-propyl bromide

prbr

442

CH₃CHBrCH₃

i-propyl bromide

iprbr

443

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

444

C₅H₅^-

cylopentadienyl anion

c5h5-

445

C₅H₇

1,3-pentadienyl radical

pdyl

446

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

447

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

448

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

449

Si(CH₃)₄

tetramethylsilane

tms

450

C₂H₃N₃

1H-1,2,4-Triazole

c288880

451

C₄H₅N

2H-pyrrole

pyrrole2

452

C₄H₅N

3H-pyrrole

pyrrole3

453

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

454

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

455

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

456

C₃O₂⁺

Carbon suboxide cation

c3o2+

457

CaCO₃

Calcium Carbonate

caco3

458

PO₄^---

phosphate

po4---

459

SO₄^--

sulfate

so4--

460

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

461

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

462

C₄H₄O⁺

Furan cation

furan+

463

C₃H₄O₂

propanedial

464

C₃H₄O₂

propenalol

465

C₂H₄O₃

trioxolane124

triox

466

C₄H₆O

cis-2-butenal

butenal2c

467

C₄H₆O

Furan, 2,5-dihydro-

furan25h

468

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

469

C₃H₇NO

dimethylformamide

dmf

470

C₄H₈O

Furan, tetrahydro-

thf

471

C₃H₈O₂

1,3-Propanediol

c504632

472

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

473

C₄H₁₀O⁺

1-Butanol cation

butanol1+

474

ClONO₂

Chlorine nitrate

clono2

475

TiCl₄

Titanium tetrachloride

ticl4

476

ClO₄^-

perchlorate anion

clo4-

477

BF₄^-

tetrafluoroboron anion

bf4-

478

CCl₄⁺

Carbon tetrachloride cation

ccl4+

479

CF₃I

trifluoroiodomethane

cf3i

480

CCl₃I

trichloroiodomethane

ccl3i

481

CFClBrI

fluorochlorobromoiodomethane

cfclbri

482

CF₂I₂

difluorodiiodomethane

cf2i2

483

CCl₂I₂

dichlorodiiodomethane

ccl2i2

484

CBr₃I

tribromoiododmethane

cbr3i

485

CI₄

tetraiodomethane

ci4

486

SiI₄

silicon tetraiodide

sii4

487

C₂HF₃

Trifluoroethylene

c2hf3

488

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

489

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

490

CHClCCHCl

1,3-dichloroallene

chclcchcl

491

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

492

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

493

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

494

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

495

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

496

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

497

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

498

C₄H₉F

1-fluorobutane

butaf1

499

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

500

XeF₄

Xenon tetrafluoride

xef4

501

C₆H₄

Benzyne

benzyne

502

C₆H₆

2,4-Hexadiyne

hexadiyne

503

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

504

C₆H₆⁺

Benzene cation

c6h6+

505

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

506

C₆H₁₀

cyclohexene

507

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

508

C₆H₁₂

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

dmcb12t

509

C₆H₁₂

(E)-2-Hexene

e2hexene

510

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

511

C₆H₁₂

3-methylenepentane

c760214

512

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

513

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

514

C₂H₂N₄

sym-tetrazine

ttz

515

C₅H₅N

E-2,4-pentadienenitrile

bdcn

516

B₃N₃H₆

borazine

517

C₆H₆

Fulvene

fulvene

518

C₅H₇N

Cyclobutanecarbonitrile

c4426113

519

Li₂CO₃

Lithium Carbonate

li2co3

520

C₂O₄^--

oxalate anion

c2o4

521

C₄H₄O₂

2(5H)-Furanone

furanone

522

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

523

C₄H₆O₂

2,3-Butanedione

c431038

524

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

525

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

526

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

527

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

528

C₄H₆OS

Vinyl sulfoxide

c1115157

529

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

530

C₄H₈O₂

1,3-Dioxane

dioxan13

531

C₅H₁₀O

2-Pentanone

mpk

532

C₅H₁₀O

Pentanal

pal

533

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

534

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

535

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

536

C₂FCl₃

fluorotrichloroethene

c2fcl3

537

SbCl₅

Antimony pentachloride

sbcl5

538

ClF₅

chlorinepentafluoride

clf5

539

IF₅

pentafluoroiodine

if5

540

CF₃CHO

trifluoroacetaldehyde

cf3cho

541

CCl₃CHO

trichloroacetaldehyde

ccl3cho

542

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

543

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

544

CF₃COOH

trifluoroacetic acid

cf3cooh

545

C₄H₈Cl₂

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

c2211678

546

C₆H₅CH₂

benzyl radical

benzyl

547

C₇H₈

cycloheptatriene

cht

548

C₇H₈

Norbornadiene

norbor

549

C₇H₈

Quadricyclane

qucy

550

C₇H₁₂

Norbornane

nor

551

C₇H₁₆

2-methylhexane

2mhex

552

C₇H₁₆

3-methylhexane

hex3m

553

C₇H₁₆

heptane

554

C₆H₇N

2-Methylpyridine

555

C₆H₁₃N

2-Methylpiperidine

pip2m

556

C₆H₁₃N

cyclohexanamine

cham

557

C₆H₁₅N

triethylamine

tea

558

N₂O₅

Dinitrogen pentoxide

n2o5

559

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

560

C₆H₅O

phenoxy radical

phenoxy

561

C₅H₅NO

2(1H)-Pyridinone

c72762006

562

C₅H₅NO

2(3H)-Pyridinone

c9000048

563

C₅H₅NO

2(5H)-Pyridinone

c9000037

564

C₅H₅NO

2-Pyridinol

c109104

565

C₅H₅NO

3(2H)-Pyridinone

c9000004

566

C₅H₅NO

3(4H)-Pyridinone

c9000026

567

C₅H₅NO

3(6H)-Pyridinone

c9000015

568

C₅H₅NO

3-Pyridinol

c109002

569

C₅H₅NO

4(1H)-Pryidinone

c9000060

570

C₅H₅NO

4(3H)-Pryidinone

c9000059

571

C₅H₅NO

4-Pyridinol

c626642

572

C₆H₆O

2,4-Cyclohexadienone

c24599573

573

C₆H₅SH

Benzenethiol

phsh

574

C₄H₈O₂S

Sulfolane

sulfolane

575

CH(C₂H₃)₃

trivinyl methane

tvm

576

C₆H₁₀O

cyclohexanone

chexo

577

C₆H₁₂O

hexanal

c6h12o

578

C₃H₇OC₃H₇

di-n-propyl ether

propr

579

CF₃COF

trifluoroacetyl fluoride

cf3cof

580

CF₃COCl

trifluoroacetyl chloride

cf3cocl

581

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

582

CF₃CHCl₂

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

cf3chcl2

583

CHCl₂CClF₂

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

chcl2cclf2

584

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

585

C₆H₅F

Fluorobenzene

bzf

586

C₆H₅Br

bromobenzene

bzbr

587

C₆H₅CCH

phenylacetylene

phac

588

C₈H₆

benzocyclobutadiene

bcbd

589

C₈H₆

Pentalene

pentalene

590

C₈H₈

cyclooctatetraene

cot

591

C₆H₅CH₂CH₃

Ethylbenzene

etbz

592

CH₃C₆H₄CH₃

meta-xylene

mxylene

593

CH₃C₆H₄CH₃

paraxylene

pxylene

594

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

595

C₈H₁₆

cyclooctane

cyclooct

596

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

597

C₈H₁₈

Octane

c8h18

598

C₆H₅CN

phenyl cyanide

phcn

599

C₆H₁₂N₂

Triethylenediamine

ted

600

C₄O₄^--

squarate dianion

c4o4--

601

S₈

Octasulfur

602

C₆H₄O₂

parabenzoquinone

pbq

603

C₄H₄N₂O₂

Uracil

uracil

604

C₆H₅OCH₃

Anisole

anisole

605

C₆H₁₂O₂

Methyl pivalate

c598981

606

C₆H₁₂O₂

Hexanoic acid

hexa

607

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

608

CF₂ClCF₂Cl

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

cf2clcf2cl

609

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

610

CF₂ClCFCl₂

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

cf2clcfcl2

611

CF₃CCl₃

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

cf3ccl3

612

IF₇

Iodine heptafluoride

if7

613

C₆H₄F₂

metadifluorobenzene

mdfb

614

C₆H₄F₂

orthodifluorobenzene

odfb

615

C₉H₈

Indene

indene

616

C₉H₈

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

snt

617

C₉H₂₀

Nonane

nonane

618

C₅H₄N₄

purine

619

C₈H₇N

Indole

indole

620

C₆H₅COOH

benzoic acid

benzo

621

CH₃COC₆H₅

acetophenone

acph

622

C₃Cl₃N₃

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

c3cl3n3

623

C₆H₃F₃

Benzene trifluoride 123

bzf3a

624

C₁₀H₁₆

adamantane

625

C₆N₄

Tetracyanoethylene

tcne

626

C₃F₈

perfluoropropane

c3f8

627

Fe(CO)₅

Iron pentacarbonyl

ipc

628

Fe(C₅H₅)₂

ferrocene

fecp2

629

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

630

C₁₂H₈

Acenaphthylene

acenaph

631

C₁₂H₁₀

biphenyl

632

C₁₂H₁₀

Heptalene

heptalene

633

C₆H₁₂O₆

Inositol

inositol

634

C₆F₆

hexafluorobenzene

c6f6

635

C₁₄H₁₀

Anthracene

anth

636

C₁₄H₁₀

Phenanthrene

phenanthrene

637

C₁₆H₁₀

Pyrene

pyrene

638

C₁₈H₁₂

Tetracene

tetracene

639

C₆₀

Buckminsterfullerene

c60

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