CCCBDB List of Species with completed calculations

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List of which calculations are completed at B2PLYP /6-31+G**

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
10	Li	Lithium atom	²S	K_h
11	Li^-	Lithium atom anion	¹S	K_h
12	K	Potassium atom	²S	K_h
13	LiH	Lithium Hydride	¹Σ	C_∞v
14	LiH⁺	lithium hydride cation	²Σ	C_∞v
15	KH	Potassium hydride	¹Σ	C_∞v
16	Be	Beryllium atom	¹S	K_h
17	Mg	Magnesium atom	¹S	K_h
18	Ca	Calcium atom	¹S	K_h
19	Zn	Zinc atom	¹S	K_h
20	BeH	beryllium monohydride	²Σ	C_∞v
21	MgH	magnesium monohydride	²Σ	C_∞v
22	TiH	Titanium monohydride	⁴Φ	C_∞v
23	ZnH⁺	Zinc, protonated
24	BeH₂⁺	Beryllium dihydride cation
25	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
26	B	Boron atom	²P	K_h
27	Al	Aluminum atom	²P	K_h
28	Al^-	Aluminum atom anion	³P	K_h
29	Al⁺	Aluminum atom cation	¹S	K_h
30	Sc	Scandium atom	²D	K_h
31	Sc⁺	Scandium cation	³D	K_h
32	Ga	Gallium atom	²P
33	Ga^-	Gallium atom anion	³P	O_h
34	Ga⁺	Gallium atom cation	¹S
35	BH	Boron monohydride	¹Σ	C_∞v
36	BH	Boron monohydride	³Π	C_∞v
37	ScH	Scandium monohydride	¹Σ	C_∞v
38	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
39	GaH	Gallium monohydride	¹Σ	C_∞v
40	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
41	BH₂	boron dihydride	²A₁	C_2v
42	AlH₂	aluminum dihydride	²A₁	C_2v
43	BH₃⁺	boron trihydride cation	²B₂	C_2v
44	BH₃⁺	boron trihydride cation		C_2v
45	AlH₃	aluminum trihydride	¹A₁^'	D_3h
46	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
47	AlH₃^-	aluminum trihydride anion		C_3v
48	ScH₃	Scandium trihydride	¹A₁^'	D_3h
49	ScH₃	Scandium trihydride	¹A₁	C_3v
50	BH₄	borohydride	²B₂	C_2v
51	BH₄^-	borohydride anion	¹A₁	T_d
52	C	Carbon atom	³P₀	K_h
53	C^-	Carbon atom anion	²D	K_h
54	Si	Silicon atom	³P	K_h
55	Si	Silicon atom	¹S	K_h
56	Si^-	Silicon atom anion	⁴S	K_h
57	Ge	Germanium atom	³P	K_h
58	Ge^-	Germanium anion	⁴S	K_h
59	Ge⁺	Germanium cation	²P	K_h
60	CH	Methylidyne	²Π_1/2	C_∞v
61	SiH	Silylidyne	²Π	C_∞v
62	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
63	GeH	germylidene	²Π	C_∞v
64	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
65	CH₂	Methylene	³B₁	C_2v
66	CH₂	Methylene	³Σ_G	D_∞h
67	CH₂	Methylene	¹A₁	C_2v
68	CH₂^-	methylene anion	²B₁	C_2v
69	CH₂⁺	methylene cation	²A₁	C_2v
70	CH₂⁺	methylene cation	²Π	D_∞h
71	GeH₂	germylene	¹A₁	C_2v
72	CH₃	Methyl radical	²A₁	D_3h
73	CH₃^-	methyl anion	¹A₁	C_3v
74	CH₃⁺	methyl cation	¹A₁^'	D_3h
75	SiH₃	Silyl radical	²A₁	C_3v
76	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
77	GeH₃	Germyl radical	²A₁	C_3v
78	GeH₃⁺	germyl cation	¹A₁^'	D_3h
79	CH₄	Methane	¹A₁	T_d
80	CH₄^-	Methane anion	²A₁	T_d
81	CH₄^-	Methane anion	²A₁	C_3v
82	SiH₂D₂	silane-d2
83	SiH₄	Silane	¹A₁	T_d
84	GeH₄	Germane	¹A₁	T_d
85	SiH₅⁺	Silane, protonated
86	N	Nitrogen atom	⁴S	K_h
87	P	Phosphorus atom	⁴S	K_h
88	V	Vanadium atom	⁴F	K_h
89	V⁺	Vanadium atom cation	⁵D	K_h
90	As	Arsenic atomic	⁴S	K_h
91	As^-	Arsenic anion	³P	K_h
92	As⁺	Arsenic cation	³P	K_h
93	NH	Imidogen	³Σ^-	C_∞v
94	PH	phosphorus monohydride	³Σ^-	C_∞v
95	AsH	Arsenic monohydride	³Σ	C_∞v
96	ND₂	Amidogen-d2	²B₁	C_2v
97	NH₂	Amino radical	²B₁	C_2v
98	NH₂⁺	Amino cation	³B₁	C_2v
99	NH₂⁺	Amino cation	¹A₁	C_2v
100	NH₃	Ammonia	¹A₁	C_3v
101	NH₃^-	Ammonia anion	²A₁	C_3v
102	NH₃⁺	ammonia cation	²A₂^"	D_3h
103	PH₃	Phosphine	¹A₁	C_3v
104	PH₃⁺	Phosphine cation	²A₁	C_3v
105	AsH₃	Arsine	¹A₁	C_3v
106	AsH₃⁺	Arsine cation	²A₁	C_3v
107	AsH₄⁺	Arsonium
108	NH₄	Ammonium radical
109	NH₄⁺	ammonium cation	¹A₁	T_d
110	PH₄	Phosphoranyl radical
111	PH₄⁺	phosphonium cation
112	O	Oxygen atom	³S	K_h
113	S	Sulfur atom	³P	K_h
114	S	Sulfur atom
115	S^-	Sulfur atom anion	²P	K_h
116	S⁺	Sulfur atom cation	⁴S	K_h
117	Se	Selenium atom	³P	K_h
118	Se^-	Selenium atom anion	²P	K_h
119	Se⁺	Selenium atom cation	⁴S	K_h
120	OH	Hydroxyl radical	²Π	C_∞v
121	OH^-	hydroxide anion	¹Σ	C_∞v
122	OH⁺	hydoxyl cation	³Σ	C_∞v
123	HS	Mercapto radical	²Π	C_∞v
124	HS^-	mercapto anion	¹Σ	C_∞v
125	HS⁺	sulfur monohydride cation	³Σ	C_∞v
126	CrH	Chromium hydride	⁶Σ	C_∞v
127	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
128	HSe	Selenium monohydride	²Π	C_∞v
129	HSe^-	selenium monohydride anion	¹Σ	C_∞v
130	HSe⁺	selenium monohydride cation	³Σ	C_∞v
131	H₂O	Water	¹A₁	C_2v
132	H₂O^-	water anion	²A₁	C_2v
133	H₂O^-	water anion	²A^'	C_s
134	H₂O⁺	water cation	²B₁	C_2v
135	HDO	Water-d1	¹A₁	C_2v
136	H₂S	Hydrogen sulfide	¹A₁	C_2v
137	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
138	H₂Se	Hydrogen selenide	¹A₁	C_2v
139	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
140	H₃O⁺	hydronium cation	¹A₁	C_3v
141	H₃S⁺	Sulfonium cation	¹A₁	C_3v
142	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
143	F	Fluorine atom	²P	K_h
144	F^-	Fluorine atom anion	¹S	K_h
145	F⁺	Fluorine atom cation	³S	K_h
146	F⁺	Fluorine atom cation	¹D	K_h
147	Cl	Chlorine atom	²P	K_h
148	Cl^-	Chlorine atom anion	¹S	K_h
149	Cl⁺	Chlorine atom cation	³P	K_h
150	Cl⁺	Chlorine atom cation	¹D	K_h
151	Br	Bromine atom	²P	K_h
152	Br^-	Bromine atom anion	¹S	K_h
153	Br⁺	Bromine atom cation	³P	K_h
154	HF	Hydrogen fluoride	¹Σ	C_∞v
155	HF^-	hydrogen fluoride anion	²Σ	C_∞v
156	HF⁺	hydrogen fluoride cation	²Π	C_∞v
157	HCl	Hydrogen chloride	¹Σ	C_∞v
158	HCl^-	hydrogen chloride anion	²Σ	C_∞v
159	HCl⁺	hydrogen chloride cation	²Π	C_∞v
160	HBr	hydrogen bromide	¹Σ	C_∞v
161	HBr^-	hydrogen bromide anion	²Σ	C_∞v
162	HBr⁺	hydrogen bromide cation	²Π	C_∞v
163	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
164	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
165	Ne	Neon atom	¹S	K_h
166	Ne	Neon atom
167	Kr	Krypton atom	¹S	K_h
168	Kr⁺	Krypton cation	²P	K_h
169	HeLi⁺	Helium Lithium cation
170	NeH	neon hydrogen	²Σ	C_∞v
171	ArH⁺	Argon hydride cation	¹Σ	C_∞v
172	KrH⁺	Protonated Krypton	¹Σ	C_∞v
173	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
174	NaLi	lithium sodium	¹Σ	C_∞v
175	Na₂	Sodium diatomic	¹Σ_g	D_∞h
176	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
177	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
178	NaK⁺	Sodium Potassium diatomic cation		1
179	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
180	BeMg	Beryllium Magnesium	¹Σ	C_∞v
181	LiB	Lithium boride	³Π	C_∞v
182	LiAl	Lithium Aluminum
183	NaAl	Sodium aluminum	¹Σ	C_∞v
184	BeB	Beryllium monoboride	²Π	C_∞v
185	B₂	Boron diatomic	³Σ_g	D_∞h
186	B₂	Boron diatomic	¹Σ_g	D_∞h
187	B₂	Boron diatomic	⁵Σ_u	D_∞h
188	B₂⁺	Boron diatomic cation	²Π	D_∞h
189	BAl	Boron Aluminum	³Σ	C_∞v
190	BGa	Boron Gallium	³Σ	C_∞v
191	AlGa	Aluminum Gallium	³Σ	C_∞v
192	AlGa	Aluminum Gallium	¹Σ	C_∞v
193	Ga₂	Gallium diatomic	³P_iu
194	HBBH	Diborane(2)	³Σ_G	D_∞h
195	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
196	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
197	B₂H₆	Diborane	¹A_g	D_2h
198	B₂H₆⁺	Diborane cation
199	Al₂H₆	dialane	¹A_G	D_2h
200	Ga₂H₆	digallane	¹A_G	D_2h
201	BeC	Beryllium Carbide	³Σ^-	C_∞v
202	BeC	Beryllium Carbide
203	CaC	Calcium monocarbide
204	AlC	Aluminum carbide	⁴Σ	C_∞v
205	BSi	Boron silicide	⁴Σ	C_∞v
206	BSi	Boron silicide	²Σ	C_∞v
207	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
208	C₂	Carbon diatomic	³Π_u	D_∞h
209	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
210	SiC	silicon monocarbide	³Σ	C_∞v
211	SiC	silicon monocarbide	¹Σ	C_∞v
212	GeC	Germanium monocarbide	¹Σ	C_∞v
213	SiGe	Silicon Germanium
214	C₂H	Ethynyl radical	²Σ	C_∞v
215	C₂H^-	Ethynyl anion	¹Σ	C_∞v
216	C₂H₂	Acetylene	¹Σ_g	D_∞h
217	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
218	C₂H₂⁺	acetylene cation
219	H₂CC^-	vinylidene anion
220	HCCH^-	acetylene anion
221	HCCH^-	acetylene anion
222	Si₂H₂	disilyne
223	Si₂H₂	disilyne
224	Si₂H₂	disilyne
225	Si₂H₂	disilyne
226	CH₃Li	methyl lithium	¹A₁	C_3v
227	CH₂BH	methyleneborane	¹A₁	C_2v
228	C₂H₃	vinyl	²A^'	C_s
229	C₂H₃^-	vinyl anion	¹A^'	C_s
230	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
231	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
232	C₂H₄	Ethylene	¹A_g	D_2h
233	C₂H₄^-	Ethylene anion	²A_g	C_2h
234	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
235	C₂H₄⁺	Ethylene cation	²B₃	D₂
236	Si₂H₄	Disilene
237	Si₂H₄	Disilene
238	Si₂H₄	Disilene
239	CH₃BH₂	methylborane	¹A^'	C_s
240	C₂H₅	Ethyl radical	²A^'	C_s
241	C₂H₅^-	Ethyl anion	¹A^'	C_s
242	C₂H₆	Ethane	¹A_1g	D_3d
243	C₂H₆⁺	ethane cation	²A_g	C_i
244	Si₂H₆	disilane	¹E_u	D_3d
245	LiN	Lithium Nitride	³Σ	C_∞v
246	LiP	Lithium monophosphide
247	LiP	Lithium monophosphide
248	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
249	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
250	MgN	Magnesium Nitride
251	MgN	Magnesium Nitride
252	BP	Boron monophosphide	³Π	C_∞v
253	BP	Boron monophosphide	¹Σ	C_∞v
254	AlP	Aluminum monophosphide	³Σ	C_∞v
255	AlP	Aluminum monophosphide	³Π	C_∞v
256	AlP	Aluminum monophosphide	¹Σ	C_∞v
257	GaP	Gallium monophosphide	³Σ	C_∞v
258	GaP	Gallium monophosphide	¹Σ	C_∞v
259	GaAs	Gallium arsenide	³Π
260	GaAs	Gallium arsenide	¹Σ
261	BN	boron nitride	³Π	C_∞v
262	BN	boron nitride	¹Σ	C_∞v
263	AlN	Aluminum nitride	³Π_i	C_∞v
264	CN	Cyano radical	²Σ	C_∞v
265	CN^-	cyanide anion	¹Σ	C_∞v
266	SiP	Silicon monophosphide	²Π	C_∞v
267	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
268	N₂	Nitrogen diatomic
269	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
270	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
271	PN	Phosphorus mononitride	¹Σ	C_∞v
272	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
273	HCN	Hydrogen cyanide	¹Σ	C_∞v
274	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
275	HNC⁺	hydrogen isocyanide cation
276	HCP⁺	Phosphaethyne cation
277	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
278	LiNH₂	lithium amide
279	HBNH	Boranimine	¹Σ	C_∞v
280	H₂NN	Isodiazene
281	N₂H₂	(E)-diazene	¹A_g	C_2h
282	N₂H₂	(Z)-Diazene	¹A₁	C_2v
283	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
284	CH₂NH	Methanimine	¹A^'	C_s
285	CH₂NH⁺	Methanimine cation
286	CHNH₂	aminomethylene
287	CHNH₂⁺	Aminocarbene cation
288	CH₂PH	Phosphaethene	¹A^'	C_s
289	BH₂NH₂	Boranamine
290	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
291	N₂H₄	Hydrazine	¹A	C₂
292	N₂H₄⁺	hydrazine cation	²A_G	C_2h
293	CH₃NH₂	methyl amine	¹A^'	C_s
294	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
295	SiH₃NH₂	Silane, amino
296	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
297	BH₃PH₃	borane phosphine
298	BH₃NH₃	borane ammonia	¹A₁	C_3v
299	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
300	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
301	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
302	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
303	N₂H₇⁺	ammonia ammonium dimer
304	LiO	lithium oxide	²Σ	C_∞v
305	LiS	Lithium monosulfide	²Π	C_∞v
306	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
307	NaO	sodium monoxide	²Σ	C_∞v
308	KO	Potassium monoxide	²Σ	C_∞v
309	KO⁺	Potassium monoxide cation	³Σ	C_∞v
310	NaS	Sodium sulfide	²Π	C_∞v
311	LiSe	Lithium monoselenide
312	CaO	Calcium monoxide	¹Σ	C_∞v
313	CaS	Calcium sulfide	¹Σ	C_∞v
314	BO	boron monoxide	²Σ	C_∞v
315	AlO	Aluminum monoxide	²Σ	C_∞v
316	BS	boron sulfide	²Σ	C_∞v
317	AlS	Aluminum sulfide	²Σ	C_∞v
318	ScO	Scandium monoxide	²Σ	C_∞v
319	GaO	Gallium monoxide	²Σ	C_∞v
320	GaS	Gallium monosulfide
321	CO	Carbon monoxide	¹Σ	C_∞v
322	CO^-	carbon monoxide anion	²Π	C_∞v
323	CO⁺	carbon monoxide cation	²Σ	C_∞v
324	SiO	Silicon monoxide	¹Σ	C_∞v
325	SiS	silicon monosulfide	¹Σ	C_∞v
326	TiO	Titanium monoxide	³Δ	C_∞v
327	CSe	Carbon monoselenide	¹Σ	C_∞v
328	GeO	Germanium monoxide	¹Σ	C_∞v
329	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
330	GeS	Germanium monosulfide	¹Σ	C_∞v
331	SiSe	Silicon Monoselenide
332	SiSe⁺	Silicon Monoselenide cation
333	GeSe	Germanium monoselenide
334	NO	Nitric oxide	²Π	C_∞v
335	NO^-	nitric oxide anion	³Σ	C_∞v
336	NO⁺	nitric oxide cation	¹Σ	C_∞v
337	NS	Mononitrogen monosulfide	²Π	C_∞v
338	PO	Phosphorus monoxide	²Π	C_∞v
339	PS	phosphorus sulfide	²Σ	C_∞v
340	VO	Vanadium monoxide	⁴Σ^-
341	NSe	Nitrogen monoselenide	²Π	C_∞v
342	AsS	Arsenic monosulfide	²Π	C_∞v
343	PSe	Phosphorus monoselenide	²Π	C_∞v
344	AsSe	Arsenic monoselenide	²Π	C_∞v
345	O₂	Oxygen diatomic	³Σ_g	D_∞h
346	O₂^-	oxygen diatomic anion	²Π	D_∞h
347	O₂^--	dioxygen dianion
348	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
349	SO	Sulfur monoxide	³Σ	C_∞v
350	SO	Sulfur monoxide	¹Σ	C_∞v
351	SO⁺	sulfur monoxide cation	²Π	C_∞v
352	S₂	Sulfur diatomic	³Σ_g	D_∞h
353	SeO	Selenium monoxide	³Σ	C_∞v
354	Se₂	Selenium diatomic	³Σ_g	D_∞h
355	LiOH	lithium hydroxide	¹Σ	C_∞v
356	KOH	Potassium hydroxide	¹Σ	C_∞v
357	BeOH	beryllium monohydroxide	²A^'	C_s
358	BeOH	beryllium monohydroxide	²Σ	C_∞v
359	MgOH	magnesium hydroxide	²A^'	C_s
360	HBO	Boron hydride oxide	¹Σ	C_∞v
361	HBS	hydrogen boron sulfide	¹Σ	C_∞v
362	COH	Hydroxymethylidyne
363	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
364	HCO	Formyl radical	²A^'	C_s
365	HCO^-	formyl anion	¹A^'	C_s
366	HCO⁺	Formyl cation	¹Σ	C_∞v
367	HNO	Nitrosyl hydride	¹A^'	C_s
368	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
369	NOH	Hydroxyimidogen	³A^"	C_s
370	NOH⁺	O-protonated nitric oxide	²A^'	C_s
371	HO₂	Hydroperoxy radical	²A^"	C_s
372	HO₂⁺	Hydroperoxy cation	³A^"	C_s
373	HSO⁺	Sulfur Monoxide, S-protonated
374	SOH	Sulfur Hydroxide
375	SOH⁺	Sulfur Monoxide, protonated
376	H₂CO	Formaldehyde	¹A₁	C_2v
377	H₂CO^-	formaldehyde anion	²A^'	C_s
378	H₂CO^-	formaldehyde anion
379	H₂CO⁺	formaldehyde cation	²B₂	C_2v
380	H₂CS	Thioformaldehyde	¹A₁	C_2v
381	H₂CS^-	thioformaldehyde anion
382	H₂CS^-	thioformaldehyde anion
383	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
384	H₂CSe	Selenoformaldehyde
385	H₂NO	nitroxide	²B₁	C_2v
386	H₂NO	nitroxide	²A^'	C_s
387	H₂O₂	Hydrogen peroxide	¹A	C₂
388	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
389	H₂OO	water oxide
390	HOSH	hydrogen thioperoxide
391	H₂S₂	Disulfane	¹A	C₂
392	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
393	H₂Se₂	hydrogen diselenide
394	CH₂OH	Hydroxymethyl radical	²A	C₁
395	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
396	CH₃O^-	methoxy anion	¹A₁	C_3v
397	CH₃O⁺	Methoxy cation	³A₁	C_3v
398	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
399	NH₂OH	hydroxylamine	¹A^'	C_s
400	NH₂OH⁺	Hydroxylamine cation
401	NH₂SH	Thiohydroxylamine
402	NH₂SH	Thiohydroxylamine
403	NH₃S	sulfidoazane
404	CH₃OH	Methyl alcohol	¹A^'	C_s
405	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
406	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
407	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
408	CH₃SH	Methanethiol	¹A^'	C_s
409	CH₃SH⁺	Methanethiol cation	²A^"	C_s
410	SiH₃OH	silanol
411	NH₂OH₂⁺	protonated hydroxylamine
412	NH₃OH⁺	N-protonated hydroxylamine
413	H₂OH₂O	water dimer	¹A^'	C_s
414	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
415	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
416	LiF	lithium fluoride	¹Σ	C_∞v
417	LiCl	lithium chloride	¹Σ	C_∞v
418	NaF	sodium fluoride	¹Σ	C_∞v
419	NaF⁺	sodium fluoride cation	²Σ	C_∞v
420	NaCl	Sodium Chloride	¹Σ	C_∞v
421	LiBr	Lithium Bromide	¹Σ	C_∞v
422	LiF⁺	lithium fluoride cation	²Π	C_∞v
423	BeF	Beryllium monofluoride	²Σ	C_∞v
424	BeCl	beryllium monochloride	²Σ	C_∞v
425	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
426	TiCl	Titanium Monochloride	⁴Σ	C_∞v
427	ZnF	Zinc monofluoride	²Σ	C_∞v
428	CaBr	Calcium monobromide
429	BF	Boron monofluoride	¹Σ	C_∞v
430	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
431	AlCl	Aluminum monochloride	¹Σ	C_∞v
432	ScF	Scandium monofluoride	¹Σ	C_∞v
433	GaF	Gallium monofluoride	¹Σ	C_∞v
434	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
435	AlBr	Aluminum monobromide
436	GaCl	Gallium monochloride	¹Σ_G	C_∞v
437	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
438	GaBr	Gallium monobromide
439	CF	Fluoromethylidyne	²Π	C_∞v
440	CCl	carbon monochloride	²Π	C_∞v
441	SiF	silicon monofluoride	²Π	C_∞v
442	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
443	SiCl	Clorosilylidyne	²Π	C_∞v
444	CBr	Carbon monobromide	²Π	C_∞v
445	GeF	Germanium monofluoride	²Π	C_∞v
446	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
447	GeCl	Germanium monochloride	²Π	C_∞v
448	GeCl⁺	Germanium monochloride cation
449	SiBr	Silicon monobromide	²Π	C_∞v
450	SiBr⁺	Silicon monobromide cation
451	NF	nitrogen fluoride	³Σ	C_∞v
452	NCl	nitrogen monochloride	³Σ	C_∞v
453	AsF	Arsenic monofluoride	³Σ	C_∞v
454	AsCl	Arsenic monochloride	³Σ	C_∞v
455	PBr	Phosphorus monobromide
456	FO	Oxygen monofluoride	²Π	C_∞v
457	ClO	Monochlorine monoxide	²Π	C_∞v
458	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
459	SF	Monosulfur monofluoride	²Π	C_∞v
460	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
461	SCl	sulfur monochloride	²Π	C_∞v
462	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
463	BrO	Bromine monoxide	²Π	C_∞v
464	BrO⁺	Bromine monoxide cation
465	SeF	Selenium monofluoride	²Π	C_∞v
466	SBr	Sulfur monobromide radical
467	SBr⁺	Sulfur monobromide cation
468	SeCl	Selenium monochloride	²Π	C_∞v
469	SeBr	Selenium monobromide
470	BrCl	Bromine monochloride	¹Σ	C_∞v
471	F₂	Fluorine diatomic	¹Σ_g	D_∞h
472	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
473	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
474	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
475	ClF⁺	clorine monofluoride cation	²Π	C_∞v
476	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
477	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
478	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
479	BrF	Bromine monofluoride	¹Σ	C_∞v
480	Br₂	Bromine diatomic	¹Σ_g	D_∞h
481	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
482	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
483	HCF	Fluoromethylene	¹A^'	C_s
484	HCF	Fluoromethylene	³A^"	C_s
485	HSiF	fluorosilylene
486	HSiCl	Chlorosilylene
487	HSiBr	monobromosilylene
488	HOF	Hypofluorous acid	¹A^'	C_s
489	HOCl	hypochlorous acid	¹A^'	C_s
490	HOCl⁺	hypochlorous acid cation
491	HOBr	Hypobromous acid	¹A^'	C_s
492	F₂H⁺	Fluorine, protonated	¹A^'	C_s
493	ClFH⁺	Chlorine fluoride, F-protonated
494	FClH⁺	Chlorine fluoride, Cl-protonated
495	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
496	CH₂Br	bromomethyl radical
497	CH₂F	fluoromethyl radical	²A	C_s
498	CH₂F⁺	fluoromethyl cation
499	CH₂Cl⁺	chloromethyl cation
500	CH₂Cl	chloromethyl radical	²A^'	C_s

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Potassium atom

²S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Magnesium atom

¹S

K_h

Calcium atom

¹S

K_h

Zinc atom

¹S

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 cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

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

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

AlH₂

aluminum dihydride

²A₁

C_2v

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

C^-

Carbon atom anion

²D

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

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 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

GeH₂

germylene

¹A₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

CH₃⁺

methyl cation

¹A₁^'

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CH₄

Methane

¹A₁

T_d

CH₄^-

Methane anion

²A₁

T_d

CH₄^-

Methane anion

²A₁

C_3v

SiH₂D₂

silane-d2

SiH₄

Silane

¹A₁

T_d

GeH₄

Germane

¹A₁

T_d

SiH₅⁺

Silane, protonated

Nitrogen atom

⁴S

K_h

Phosphorus atom

⁴S

K_h

Vanadium atom

⁴F

K_h

V⁺

Vanadium atom cation

⁵D

K_h

Arsenic atomic

⁴S

K_h

As^-

Arsenic anion

³P

K_h

As⁺

Arsenic cation

³P

K_h

Imidogen

³Σ^-

C_∞v

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

ND₂

Amidogen-d2

²B₁

C_2v

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

100

NH₃

Ammonia

¹A₁

C_3v

101

NH₃^-

Ammonia anion

²A₁

C_3v

102

NH₃⁺

ammonia cation

²A₂^"

D_3h

103

PH₃

Phosphine

¹A₁

C_3v

104

PH₃⁺

Phosphine cation

²A₁

C_3v

105

AsH₃

Arsine

¹A₁

C_3v

106

AsH₃⁺

Arsine cation

²A₁

C_3v

107

AsH₄⁺

Arsonium

108

NH₄

Ammonium radical

109

NH₄⁺

ammonium cation

¹A₁

T_d

110

PH₄

Phosphoranyl radical

111

PH₄⁺

phosphonium cation

112

Oxygen atom

³S

K_h

113

Sulfur atom

³P

K_h

114

Sulfur atom

115

S^-

Sulfur atom anion

²P

K_h

116

S⁺

Sulfur atom cation

⁴S

K_h

117

Selenium atom

³P

K_h

118

Se^-

Selenium atom anion

²P

K_h

119

Se⁺

Selenium atom cation

⁴S

K_h

120

Hydroxyl radical

²Π

C_∞v

121

OH^-

hydroxide anion

¹Σ

C_∞v

122

OH⁺

hydoxyl cation

³Σ

C_∞v

123

Mercapto radical

²Π

C_∞v

124

HS^-

mercapto anion

¹Σ

C_∞v

125

HS⁺

sulfur monohydride cation

³Σ

C_∞v

126

CrH

Chromium hydride

⁶Σ

C_∞v

127

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

128

HSe

Selenium monohydride

²Π

C_∞v

129

HSe^-

selenium monohydride anion

¹Σ

C_∞v

130

HSe⁺

selenium monohydride cation

³Σ

C_∞v

131

H₂O

Water

¹A₁

C_2v

132

H₂O^-

water anion

²A₁

C_2v

133

H₂O^-

water anion

²A^'

C_s

134

H₂O⁺

water cation

²B₁

C_2v

135

HDO

Water-d1

¹A₁

C_2v

136

H₂S

Hydrogen sulfide

¹A₁

C_2v

137

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

138

H₂Se

Hydrogen selenide

¹A₁

C_2v

139

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

140

H₃O⁺

hydronium cation

¹A₁

C_3v

141

H₃S⁺

Sulfonium cation

¹A₁

C_3v

142

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

143

Fluorine atom

²P

K_h

144

F^-

Fluorine atom anion

¹S

K_h

145

F⁺

Fluorine atom cation

³S

K_h

146

F⁺

Fluorine atom cation

¹D

K_h

147

Chlorine atom

²P

K_h

148

Cl^-

Chlorine atom anion

¹S

K_h

149

Cl⁺

Chlorine atom cation

³P

K_h

150

Cl⁺

Chlorine atom cation

¹D

K_h

151

Bromine atom

²P

K_h

152

Br^-

Bromine atom anion

¹S

K_h

153

Br⁺

Bromine atom cation

³P

K_h

154

Hydrogen fluoride

¹Σ

C_∞v

155

HF^-

hydrogen fluoride anion

²Σ

C_∞v

156

HF⁺

hydrogen fluoride cation

²Π

C_∞v

157

HCl

Hydrogen chloride

¹Σ

C_∞v

158

HCl^-

hydrogen chloride anion

²Σ

C_∞v

159

HCl⁺

hydrogen chloride cation

²Π

C_∞v

160

HBr

hydrogen bromide

¹Σ

C_∞v

161

HBr^-

hydrogen bromide anion

²Σ

C_∞v

162

HBr⁺

hydrogen bromide cation

²Π

C_∞v

163

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

164

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

165

Neon atom

¹S

K_h

166

Neon atom

167

Krypton atom

¹S

K_h

168

Kr⁺

Krypton cation

²P

K_h

169

HeLi⁺

Helium Lithium cation

170

NeH

neon hydrogen

²Σ

C_∞v

171

ArH⁺

Argon hydride cation

¹Σ

C_∞v

172

KrH⁺

Protonated Krypton

¹Σ

C_∞v

173

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

174

NaLi

lithium sodium

¹Σ

C_∞v

175

Na₂

Sodium diatomic

¹Σ_g

D_∞h

176

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

177

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

178

NaK⁺

Sodium Potassium diatomic cation

179

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

180

BeMg

Beryllium Magnesium

¹Σ

C_∞v

181

LiB

Lithium boride

³Π

C_∞v

182

LiAl

Lithium Aluminum

183

NaAl

Sodium aluminum

¹Σ

C_∞v

184

BeB

Beryllium monoboride

²Π

C_∞v

185

B₂

Boron diatomic

³Σ_g

D_∞h

186

B₂

Boron diatomic

¹Σ_g

D_∞h

187

B₂

Boron diatomic

⁵Σ_u

D_∞h

188

B₂⁺

Boron diatomic cation

²Π

D_∞h

189

BAl

Boron Aluminum

³Σ

C_∞v

190

BGa

Boron Gallium

³Σ

C_∞v

191

AlGa

Aluminum Gallium

³Σ

C_∞v

192

AlGa

Aluminum Gallium

¹Σ

C_∞v

193

Ga₂

Gallium diatomic

³P_iu

194

HBBH

Diborane(2)

³Σ_G

D_∞h

195

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

196

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

197

B₂H₆

Diborane

¹A_g

D_2h

198

B₂H₆⁺

Diborane cation

199

Al₂H₆

dialane

¹A_G

D_2h

200

Ga₂H₆

digallane

¹A_G

D_2h

201

BeC

Beryllium Carbide

³Σ^-

C_∞v

202

BeC

Beryllium Carbide

203

CaC

Calcium monocarbide

204

AlC

Aluminum carbide

⁴Σ

C_∞v

205

BSi

Boron silicide

⁴Σ

C_∞v

206

BSi

Boron silicide

²Σ

C_∞v

207

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

208

C₂

Carbon diatomic

³Π_u

D_∞h

209

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

210

SiC

silicon monocarbide

³Σ

C_∞v

211

SiC

silicon monocarbide

¹Σ

C_∞v

212

GeC

Germanium monocarbide

¹Σ

C_∞v

213

SiGe

Silicon Germanium

214

C₂H

Ethynyl radical

²Σ

C_∞v

215

C₂H^-

Ethynyl anion

¹Σ

C_∞v

216

C₂H₂

Acetylene

¹Σ_g

D_∞h

217

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

218

C₂H₂⁺

acetylene cation

219

H₂CC^-

vinylidene anion

220

HCCH^-

acetylene anion

221

HCCH^-

acetylene anion

222

Si₂H₂

disilyne

223

Si₂H₂

disilyne

224

Si₂H₂

disilyne

225

Si₂H₂

disilyne

226

CH₃Li

methyl lithium

¹A₁

C_3v

227

CH₂BH

methyleneborane

¹A₁

C_2v

228

C₂H₃

vinyl

²A^'

C_s

229

C₂H₃^-

vinyl anion

¹A^'

C_s

230

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

231

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

232

C₂H₄

Ethylene

¹A_g

D_2h

233

C₂H₄^-

Ethylene anion

²A_g

C_2h

234

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

235

C₂H₄⁺

Ethylene cation

²B₃

D₂

236

Si₂H₄

Disilene

237

Si₂H₄

Disilene

238

Si₂H₄

Disilene

239

CH₃BH₂

methylborane

¹A^'

C_s

240

C₂H₅

Ethyl radical

²A^'

C_s

241

C₂H₅^-

Ethyl anion

¹A^'

C_s

242

C₂H₆

Ethane

¹A_1g

D_3d

243

C₂H₆⁺

ethane cation

²A_g

C_i

244

Si₂H₆

disilane

¹E_u

D_3d

245

LiN

Lithium Nitride

³Σ

C_∞v

246

LiP

Lithium monophosphide

247

LiP

Lithium monophosphide

248

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

249

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

250

MgN

Magnesium Nitride

251

MgN

Magnesium Nitride

252

Boron monophosphide

³Π

C_∞v

253

Boron monophosphide

¹Σ

C_∞v

254

AlP

Aluminum monophosphide

³Σ

C_∞v

255

AlP

Aluminum monophosphide

³Π

C_∞v

256

AlP

Aluminum monophosphide

¹Σ

C_∞v

257

GaP

Gallium monophosphide

³Σ

C_∞v

258

GaP

Gallium monophosphide

¹Σ

C_∞v

259

GaAs

Gallium arsenide

³Π

260

GaAs

Gallium arsenide

¹Σ

261

boron nitride

³Π

C_∞v

262

boron nitride

¹Σ

C_∞v

263

AlN

Aluminum nitride

³Π_i

C_∞v

264

Cyano radical

²Σ

C_∞v

265

CN^-

cyanide anion

¹Σ

C_∞v

266

SiP

Silicon monophosphide

²Π

C_∞v

267

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

268

N₂

Nitrogen diatomic

269

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

270

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

271

Phosphorus mononitride

¹Σ

C_∞v

272

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

273

HCN

Hydrogen cyanide

¹Σ

C_∞v

274

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

275

HNC⁺

hydrogen isocyanide cation

276

HCP⁺

Phosphaethyne cation

277

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

278

LiNH₂

lithium amide

279

HBNH

Boranimine

¹Σ

C_∞v

280

H₂NN

Isodiazene

281

N₂H₂

(E)-diazene

¹A_g

C_2h

282

N₂H₂

(Z)-Diazene

¹A₁

C_2v

283

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

284

CH₂NH

Methanimine

¹A^'

C_s

285

CH₂NH⁺

Methanimine cation

286

CHNH₂

aminomethylene

287

CHNH₂⁺

Aminocarbene cation

288

CH₂PH

Phosphaethene

¹A^'

C_s

289

BH₂NH₂

Boranamine

290

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

291

N₂H₄

Hydrazine

¹A

C₂

292

N₂H₄⁺

hydrazine cation

²A_G

C_2h

293

CH₃NH₂

methyl amine

¹A^'

C_s

294

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

295

SiH₃NH₂

Silane, amino

296

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

297

BH₃PH₃

borane phosphine

298

BH₃NH₃

borane ammonia

¹A₁

C_3v

299

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

300

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

301

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

302

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

303

N₂H₇⁺

ammonia ammonium dimer

304

LiO

lithium oxide

²Σ

C_∞v

305

LiS

Lithium monosulfide

²Π

C_∞v

306

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

307

NaO

sodium monoxide

²Σ

C_∞v

308

Potassium monoxide

²Σ

C_∞v

309

KO⁺

Potassium monoxide cation

³Σ

C_∞v

310

NaS

Sodium sulfide

²Π

C_∞v

311

LiSe

Lithium monoselenide

312

CaO

Calcium monoxide

¹Σ

C_∞v

313

CaS

Calcium sulfide

¹Σ

C_∞v

314

boron monoxide

²Σ

C_∞v

315

AlO

Aluminum monoxide

²Σ

C_∞v

316

boron sulfide

²Σ

C_∞v

317

AlS

Aluminum sulfide

²Σ

C_∞v

318

ScO

Scandium monoxide

²Σ

C_∞v

319

GaO

Gallium monoxide

²Σ

C_∞v

320

GaS

Gallium monosulfide

321

Carbon monoxide

¹Σ

C_∞v

322

CO^-

carbon monoxide anion

²Π

C_∞v

323

CO⁺

carbon monoxide cation

²Σ

C_∞v

324

SiO

Silicon monoxide

¹Σ

C_∞v

325

SiS

silicon monosulfide

¹Σ

C_∞v

326

TiO

Titanium monoxide

³Δ

C_∞v

327

CSe

Carbon monoselenide

¹Σ

C_∞v

328

GeO

Germanium monoxide

¹Σ

C_∞v

329

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

330

GeS

Germanium monosulfide

¹Σ

C_∞v

331

SiSe

Silicon Monoselenide

332

SiSe⁺

Silicon Monoselenide cation

333

GeSe

Germanium monoselenide

334

Nitric oxide

²Π

C_∞v

335

NO^-

nitric oxide anion

³Σ

C_∞v

336

NO⁺

nitric oxide cation

¹Σ

C_∞v

337

Mononitrogen monosulfide

²Π

C_∞v

338

Phosphorus monoxide

²Π

C_∞v

339

phosphorus sulfide

²Σ

C_∞v

340

Vanadium monoxide

⁴Σ^-

341

NSe

Nitrogen monoselenide

²Π

C_∞v

342

AsS

Arsenic monosulfide

²Π

C_∞v

343

PSe

Phosphorus monoselenide

²Π

C_∞v

344

AsSe

Arsenic monoselenide

²Π

C_∞v

345

O₂

Oxygen diatomic

³Σ_g

D_∞h

346

O₂^-

oxygen diatomic anion

²Π

D_∞h

347

O₂^--

dioxygen dianion

348

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

349

Sulfur monoxide

³Σ

C_∞v

350

Sulfur monoxide

¹Σ

C_∞v

351

SO⁺

sulfur monoxide cation

²Π

C_∞v

352

S₂

Sulfur diatomic

³Σ_g

D_∞h

353

SeO

Selenium monoxide

³Σ

C_∞v

354

Se₂

Selenium diatomic

³Σ_g

D_∞h

355

LiOH

lithium hydroxide

¹Σ

C_∞v

356

KOH

Potassium hydroxide

¹Σ

C_∞v

357

BeOH

beryllium monohydroxide

²A^'

C_s

358

BeOH

beryllium monohydroxide

²Σ

C_∞v

359

MgOH

magnesium hydroxide

²A^'

C_s

360

HBO

Boron hydride oxide

¹Σ

C_∞v

361

HBS

hydrogen boron sulfide

¹Σ

C_∞v

362

COH

Hydroxymethylidyne

363

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

364

HCO

Formyl radical

²A^'

C_s

365

HCO^-

formyl anion

¹A^'

C_s

366

HCO⁺

Formyl cation

¹Σ

C_∞v

367

HNO

Nitrosyl hydride

¹A^'

C_s

368

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

369

NOH

Hydroxyimidogen

³A^"

C_s

370

NOH⁺

O-protonated nitric oxide

²A^'

C_s

371

HO₂

Hydroperoxy radical

²A^"

C_s

372

HO₂⁺

Hydroperoxy cation

³A^"

C_s

373

HSO⁺

Sulfur Monoxide, S-protonated

374

SOH

Sulfur Hydroxide

375

SOH⁺

Sulfur Monoxide, protonated

376

H₂CO

Formaldehyde

¹A₁

C_2v

377

H₂CO^-

formaldehyde anion

²A^'

C_s

378

H₂CO^-

formaldehyde anion

379

H₂CO⁺

formaldehyde cation

²B₂

C_2v

380

H₂CS

Thioformaldehyde

¹A₁

C_2v

381

H₂CS^-

thioformaldehyde anion

382

H₂CS^-

thioformaldehyde anion

383

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

384

H₂CSe

Selenoformaldehyde

385

H₂NO

nitroxide

²B₁

C_2v

386

H₂NO

nitroxide

²A^'

C_s

387

H₂O₂

Hydrogen peroxide

¹A

C₂

388

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

389

H₂OO

water oxide

390

HOSH

hydrogen thioperoxide

391

H₂S₂

Disulfane

¹A

C₂

392

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

393

H₂Se₂

hydrogen diselenide

394

CH₂OH

Hydroxymethyl radical

²A

C₁

395

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

396

CH₃O^-

methoxy anion

¹A₁

C_3v

397

CH₃O⁺

Methoxy cation

³A₁

C_3v

398

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

399

NH₂OH

hydroxylamine

¹A^'

C_s

400

NH₂OH⁺

Hydroxylamine cation

401

NH₂SH

Thiohydroxylamine

402

NH₂SH

Thiohydroxylamine

403

NH₃S

sulfidoazane

404

CH₃OH

Methyl alcohol

¹A^'

C_s

405

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

406

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

407

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

408

CH₃SH

Methanethiol

¹A^'

C_s

409

CH₃SH⁺

Methanethiol cation

²A^"

C_s

410

SiH₃OH

silanol

411

NH₂OH₂⁺

protonated hydroxylamine

412

NH₃OH⁺

N-protonated hydroxylamine

413

H₂OH₂O

water dimer

¹A^'

C_s

414

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

415

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

416

LiF

lithium fluoride

¹Σ

C_∞v

417

LiCl

lithium chloride

¹Σ

C_∞v

418

NaF

sodium fluoride

¹Σ

C_∞v

419

NaF⁺

sodium fluoride cation

²Σ

C_∞v

420

NaCl

Sodium Chloride

¹Σ

C_∞v

421

LiBr

Lithium Bromide

¹Σ

C_∞v

422

LiF⁺

lithium fluoride cation

²Π

C_∞v

423

BeF

Beryllium monofluoride

²Σ

C_∞v

424

BeCl

beryllium monochloride

²Σ

C_∞v

425

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

426

TiCl

Titanium Monochloride

⁴Σ

C_∞v

427

ZnF

Zinc monofluoride

²Σ

C_∞v

428

CaBr

Calcium monobromide

429

Boron monofluoride

¹Σ

C_∞v

430

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

431

AlCl

Aluminum monochloride

¹Σ

C_∞v

432

ScF

Scandium monofluoride

¹Σ

C_∞v

433

GaF

Gallium monofluoride

¹Σ

C_∞v

434

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

435

AlBr

Aluminum monobromide

436

GaCl

Gallium monochloride

¹Σ_G

C_∞v

437

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

438

GaBr

Gallium monobromide

439

Fluoromethylidyne

²Π

C_∞v

440

CCl

carbon monochloride

²Π

C_∞v

441

SiF

silicon monofluoride

²Π

C_∞v

442

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

443

SiCl

Clorosilylidyne

²Π

C_∞v

444

CBr

Carbon monobromide

²Π

C_∞v

445

GeF

Germanium monofluoride

²Π

C_∞v

446

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

447

GeCl

Germanium monochloride

²Π

C_∞v

448

GeCl⁺

Germanium monochloride cation

449

SiBr

Silicon monobromide

²Π

C_∞v

450

SiBr⁺

Silicon monobromide cation

451

nitrogen fluoride

³Σ

C_∞v

452

NCl

nitrogen monochloride

³Σ

C_∞v

453

AsF

Arsenic monofluoride

³Σ

C_∞v

454

AsCl

Arsenic monochloride

³Σ

C_∞v

455

PBr

Phosphorus monobromide

456

Oxygen monofluoride

²Π

C_∞v

457

ClO

Monochlorine monoxide

²Π

C_∞v

458

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

459

Monosulfur monofluoride

²Π

C_∞v

460

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

461

SCl

sulfur monochloride

²Π

C_∞v

462

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

463

BrO

Bromine monoxide

²Π

C_∞v

464

BrO⁺

Bromine monoxide cation

465

SeF

Selenium monofluoride

²Π

C_∞v

466

SBr

Sulfur monobromide radical

467

SBr⁺

Sulfur monobromide cation

468

SeCl

Selenium monochloride

²Π

C_∞v

469

SeBr

Selenium monobromide

470

BrCl

Bromine monochloride

¹Σ

C_∞v

471

F₂

Fluorine diatomic

¹Σ_g

D_∞h

472

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

473

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

474

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

475

ClF⁺

clorine monofluoride cation

²Π

C_∞v

476

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

477

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

478

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

479

BrF

Bromine monofluoride

¹Σ

C_∞v

480

Br₂

Bromine diatomic

¹Σ_g

D_∞h

481

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

482

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

483

HCF

Fluoromethylene

¹A^'

C_s

484

HCF

Fluoromethylene

³A^"

C_s

485

HSiF

fluorosilylene

486

HSiCl

Chlorosilylene

487

HSiBr

monobromosilylene

488

HOF

Hypofluorous acid

¹A^'

C_s

489

HOCl

hypochlorous acid

¹A^'

C_s

490

HOCl⁺

hypochlorous acid cation

491

HOBr

Hypobromous acid

¹A^'

C_s

492

F₂H⁺

Fluorine, protonated

¹A^'

C_s

493

ClFH⁺

Chlorine fluoride, F-protonated

494

FClH⁺

Chlorine fluoride, Cl-protonated

495

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

496

CH₂Br

bromomethyl radical

497

CH₂F

fluoromethyl radical

²A

C_s

498

CH₂F⁺

fluoromethyl cation

499

CH₂Cl⁺

chloromethyl cation

500

CH₂Cl

chloromethyl radical

²A^'

C_s

501

CH₂Cl

chloromethyl radical

²B₁

C_2v

502

NH₂Cl

chloramine

¹A^'

C_s

503

CH₃F⁺

methyl fluoride cation

504

CD₃F

methylfluoride-d3

¹A₁

C_3v

505

CH₃F

Methyl fluoride

¹A₁

C_3v

506

CH₃Cl

Methyl chloride

¹A₁

C_3v

507

CH₃Cl⁺

Methyl chloride cation

508

SiH₃F

monofluorosilane

¹A₁

C_3v

509

SiH₃Cl

chlorosilane

¹A₁

C₁

510

CH₃Br

methyl bromide

¹A₁

C_3v

511

GeH₃F

monofluorogermane

512

GeH₃Cl

monochlorogermane

513

SiH₃Br

bromosilane

¹A₁

C_3v

514

NH₃Cl⁺

protonated monochloroammonia

515

CH₃ClH⁺

methyl chloride, protonated

516

NH₄Cl

Ammonium chloride

517

LiNe⁺

Lithium Neon cation

518

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

519

Ar₂

Argon diatomic

¹S_g

D_∞h

520

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

521

Li₃

Lithium trimer

²B₂

C_2v

522

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

523

C₃

carbon trimer

¹Σ_g

D_∞h

524

C₃

carbon trimer

¹A₁

C_2v

525

SiC₂

Silicon dicarbide

526

C₃H₃

cyclopropenyl radical

²A^'

C_s

527

C₃H₃

Propargyl radical

²B₁

C_s

528

C₃H₄

cyclopropene

¹A₁

C_2v

529

CH₂CCH₂

allene

¹A₁

D_2d

530

CH₃CCH

propyne

¹A^'

C_3v

531

C₃H₅

Allyl radical

²A₂

C_2v

532

C₃H₆

Cyclopropane

¹A₁^'

D_3h

533

CH₂CHCH₃

Propene

¹A^'

C_s

534

C₃H₇

n-Propyl radical

²A^"

C₁

535

C₃H₇⁺

cyclopropane, protonated

536

CH₃CHCH₃

Isopropyl radical

²A

C₂

537

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

538

C₃H₈

Propane

¹A₁

C_2v

539

Si₃H₈

trisilane

540

LiCN

lithium cyanide

¹Σ

C*V LiCN

541

LiCN

lithium cyanide

¹A^'

C_s

542

LiCN

lithium cyanide

¹Σ

C*V LiNC

543

NaCN

Sodium Cyanide

¹Σ

C_∞v

544

NaCN

Sodium Cyanide

¹A

C_s

545

NaCN

Sodium Cyanide

¹Σ

C_∞v

546

KCN

Potassium cyanide

¹Σ

C_∞v

547

KCN

Potassium cyanide

¹Σ

C_∞v

548

KCN

Potassium cyanide

¹A^'

C_s

549

ZnCN

Zinc monocyanide

²Σ

C_∞v

550

ZnNC

Zinc isocyanide

²Σ

C_∞v

551

AlCN

Aluminum monocyanide

552

AlNC

Aluminum isocyanide

553

CNN

Diazocarbene

554

N₃

azide radical

²Π_g

D_∞h

555

N₃⁺

azide cation

³Σ_g

D_∞h

556

N₃⁺

azide cation

³Σ

C_∞v

557

HCCN

cyanomethylene

³A^"

C_s

558

HCCN

cyanomethylene

³Σ

C_∞v

559

HCCN

cyanomethylene

560

HN₃

hydrogen azide

¹A^'

C_s

561

HN₃⁺

Hydrazoic acid cation

562

HNCNH

diiminomethane

¹A

C₂

563

NH₂CN

cyanamide

¹A₁

C_2v

564

HNNNH⁺

1,2-Triazadienium

565

NH₂NN⁺

hydrazoic acid, protonated

566

CH₃CN

Acetonitrile

¹A₁

C_3v

567

CH₃CN^-

acetonitrile anion

²E

C_3v

568

CH₃CN^-

acetonitrile anion

²A^'

C_s

569

CHNCH₂

2H-Azirine

570

CHNHCH

1H-Azirine

571

H₂CCNH

Ethenimine

572

H₂CNCH

methyleneaminomethylene

573

HCCNH₂

Ethynamine

574

HCNCH₂⁺

2H-Azirine cation

575

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

576

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

577

NH₂CNH⁺

cyanamide, cn protonated

578

NH₃CN⁺

cyanamide, amine protonated

579

CH₂CHNH

vinylazine

²A^"

CS cis

580

CH₂CHNH

vinylazine

²A^"

CS trans

581

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

582

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

583

CH₃CH₂NH₂

Ethylamine

584

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

585

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

586

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

587

Li₂O

dilithium oxide

¹Σ_g

D_∞h

588

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

589

Li₂S

dilithium sulfide

¹A₁

C_2v

590

Na₂O

disodium monoxide

¹Σ_g

Linear

591

Na₂O

disodium monoxide

¹A₁

C_2v

592

Na₂S

Sodium sulfide

593

Na₂S

Sodium sulfide

594

LiO₂

Lithium dioxide

595

NaO₂

Sodium superoxide

596

CCO

Dicarbon monoxide

³Σ

C_∞v

597

CCO

Dicarbon monoxide

¹Π

C_∞v

598

NCO

isocyanato radical

²Π

C_∞v

599

BO₂

Boron dioxide

²A^'

D_∞h

600

N₂O

Nitrous oxide

¹Σ

C_∞v

601

N₂O^-

Nitrous oxide anion

²A^'

C_s

602

CO₂

Carbon dioxide

¹Σ_g

D_∞h

603

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

604

OCS

Carbonyl sulfide

¹Σ

C_∞v

605

CS₂

Carbon disulfide

¹Σ_g

D_∞h

606

CS₂^-

Carbon disulfide anion

²A₁

C_2v

607

TiO₂

Titanium dioxide

¹A₁

C_2v

608

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

609

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

610

OCSe

Carbonyl selenide

¹Σ

C_∞v

611

SCSe

Carbon sulfide selenide

612

CSe₂

Carbon diselenide

¹A₁

D_∞h

613

NO₂

Nitrogen dioxide

²A₁

C_2v

614

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

615

NSO

sulfinyl amidogen

616

SNO

Nitrogen oxide sulfide

617

O₃

Ozone

¹A₁

C_s

618

SO₂

Sulfur dioxide

¹A₁

C_2v

619

SSO

Disulfur monoxide

¹A^'

C_s

620

S₃

Sulfur trimer

¹A₁

C_2v

621

S₃

Sulfur trimer

622

S₃⁺

Sulfur trimer cation

²B₂

C_2v

623

SeO₂

Selenium dioxide

¹A₁

C_2v

624

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

625

HCCO

ketenyl radical

²Π

C_∞v

626

HCCO

ketenyl radical

²A^"

C_s

627

HCNO

fulminic acid

¹Σ

C_∞v

628

HCNO

fulminic acid

¹A^'

C_s

629

HNCS

Isothiocyanic acid

630

HSCN

thiocyanic acid

¹A^'

C_s

631

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

632

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

633

HOCO

Hydrocarboxyl radical

¹A^'

cis

634

HOCO

Hydrocarboxyl radical

¹A^'

trans

635

O₃H⁺

protonated ozone

¹A^'

C_s

636

O₃H⁺

protonated ozone

637

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

638

C₂H₂O

Oxirene

¹A₁

C_2v

639

CH₂CO

Ketene

¹A₁

C_2v

640

CH₂CS

Thioketene

641

Be(OH)₂

Beryllium hydroxide

642

Be(OH)₂

Beryllium hydroxide

643

NH₂NO

Nitrosamide

¹A

C₁

644

H₂COO

Dioxymethyl radical

²A^'

C_s

645

H₂COO⁺

dioxymethyl cation

²A^'

C_s

646

HCOOH

Formic acid

¹A^'

C_s

647

HCOOH

Formic acid

648

HSSSH

trisulfane

¹A^'

C_s

649

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

650

BH₃CO

Borane carbonyl

¹A₁

C_3v

651

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

652

CH₂COH⁺

ketene, protonated

653

CH₃CO

Acetyl radical

²A^'

C_s

654

CH₂NOH

formaldoxime

¹A^'

C_s

655

CH₃NO

nitrosomethane

¹A^'

C_s

656

CHONH₂

formamide

¹A^'

Planar

657

CHONH₂

formamide

¹A

Non-Planar

658

CNOH₃

1,2-oxaziridine

¹A

C₁

659

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

660

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

661

CHSNH₂

thioformamide

662

NHCHSH

Methanimidothioic acid

663

CH₃OO

methylperoxy radical

²A^"

C_s

664

C₂H₄O

Ethylene oxide

¹A₁

C_2v

665

C₂H₄O⁺

ethylene oxide cation

666

CH₃CHO

Acetaldehyde

¹A^'

C_s

667

CH₃CHO⁺

acetaldehyde cation

668

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

669

C₂H₄S

Thiirane

¹A₁

C_2v

670

CH₂CHSH

Ethenethiol

671

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

672

NH₂CHOH⁺

Formamide, O-protonated

673

CH₃SSH

Hydrogen methyl disulfide

674

HSCH₂SH

Methanedithiol

675

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

676

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

677

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

678

NH₂CH₂OH

aminomethanol

679

CH₃CH₂OH

Ethanol

¹A^'

C_s

680

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

681

CH₃CH₂SH

ethanethiol

¹A^'

C_s

682

CH₃CH₂SH

ethanethiol

¹A

C₁

683

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

684

CH₃SCH₃⁺

dimethyl sulfide cation

685

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

686

CuF₂

Copper difluoride

²Π_g

D_∞h

687

CNF

iso cyanogen fluoride

¹Σ

C_∞v

688

BrCN

Cyanogen bromide

¹Σ

C_∞v

689

FBO

Boron monofluoride monoxide

690

BeBr₂

Beryllium bromide

691

CaBr₂

Calcium dibromide

692

FCO

Carbonyl fluoride

²A^'

C_s

693

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

694

ClCO

carbonyl monochloride

²A^'

C_s

695

BF₂

Boron difluoride radical

²A₁

C_2v

696

FNO

Nitrosyl fluoride

¹A^'

C_s

697

ClNO

Nitrosyl chloride

¹A^'

C_s

698

FNS

Thionitrosyl fluoride

¹A^'

C_s

699

FSN

Thiazyl fluoride

¹A^'

C_s

700

OPCl

Phosphorus oxychloride

701

CF₂

Difluoromethylene

¹A₁

D_∞h

702

CFCl

chlorofluoromethylene

¹A^'

C_s

703

SiF₂

Silicon difluoride

¹A₁

C_2v

704

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

705

GeCl₂

Germanium dichloride

¹A₁

C_2v

706

CBr₂

dibromomethylene

¹A₁

C_2v

707

CBr₂

dibromomethylene

³B₁

C_2v

708

FOO⁺

Fluorine dioxide cation

709

ClOO

chloroperoxy radical

²A^"

C_s

710

OClO

Chlorine dioxide

²B₁

D_∞h

711

OClO^-

Chlorine dioxide anion

¹A^'

C_s

712

ClSO

Sulfur chloride oxide

²A^"

C_s

713

BrOO

Bromine dioxide

714

OBrO

Bromine dioxide radical

²B₁

C_2v

715

NF₂

Difluoroamino radical

²B₁

C_2v

716

PF₂

Phosphorus difluoride

717

PF₂⁺

Phosphorus difluoride cation

718

FClO

chlorosyl fluoride

¹A^'

C_s

719

ClOF

Chlorine hypofluorite

¹A^'

C_s

720

SF₂

sulfur difluoride

¹A₁

C_2v

721

SeF₂

Selenium difluoride

722

SeCl₂

Selenium Dichloride

723

SBr₂

Sulfur dibromide

724

SeBr₂

Selenium dibromide

725

Br₃^-

tribromide anion

726

SFCl

Sulfur chloride fluoride

727

HCCF

Fluoroacetylene

¹Σ

C_∞v

728

HCCCl

Chloroacetylene

¹Σ

C_∞v

729

HCCBr

bromoacetylene

¹Σ

C_∞v

730

HFCO⁺

formyl fluoride cation

²A^'

C_s

731

CHCl₂

dichloromethyl radical

²B₁

C_2v

732

CHCl₂

dichloromethyl radical

²A^'

C_s

733

CHF₂

difluoromethyl radical

²A

C_s

734

CHF₂⁺

difluoromethyl cation

735

CHFCl

Chlorofluoromethyl radical

736

CHFCl⁺

Chlorofluoromethyl cation

737

CHCl₂⁺

dichloromethyl cation

738

CHBr₂

dibromomethyl radical

739

NHF₂

difluoramine

740

NHCl₂

dichloroamine

741

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

742

SiH₂F₂

difluorosilane

743

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

744

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

745

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

746

CH₂Br₂

dibromomethane

¹A₁

C_2v

747

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

748

CH₃MgBr

Methyl Magnesium Bromide

749

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

750

CH₂FOH

fluoromethanol

751

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

752

CHClCH₃

1-chloroethyl radical

²A

C₁

753

C₂H₅Br

Ethyl bromide

¹A^'

C_s

754

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

755

C₄

Carbon tetramer

³Σ_g

D_∞h

756

C₄

Carbon tetramer

757

C₄H₂

Diacetylene

¹Σ_g

D_∞h

758

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

759

C₄H₄

Tetrahedrane

760

C₄H₆

1-Methylcyclopropene

¹A

C₁

761

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

762

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

763

C₄H₈

methylcyclopropane

¹A^'

C_s

764

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

765

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

766

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

767

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

768

Li₃N

trilithium nitride

¹A^'

D_3h

769

Li₃N

trilithium nitride

¹A₁

C_3v

770

C₂N₂

Cyanogen

¹Σ_g

D_∞h

771

As₄

Arsenic tetramer

¹A₁

T_d

772

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

773

H₂CNCN

cyanamide, methylene

774

HNCCNH

Ethenediimine

775

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

776

CH₃N₃

methyl azide

¹A^'

C_s

777

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

778

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

779

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

780

C₂H₅CN

ethyl cyanide

¹A^'

C_s

781

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

782

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

783

H₂NCHCHNH₂

diaminoethylene

784

CH₇N₃

triaminomethane

785

C₄H₈

cyclobutane

¹A₁

D_2d

786

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

787

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

788

N(SiH₃)₃

trisilylamine

789

(CH₃)₃NH⁺

protonated trimethyl amine

790

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

791

K₂O₂

dipotassium dioxide

792

C₃O

Tricarbon monoxide

¹Σ

C_∞v

793

ONNO

NO dimer

¹A_g

trans C2H

794

ONNO

NO dimer

¹A₁

cis C2V

795

S₂N₂

Disulfur dinitride

¹A_G

D_2h

796

CS₃^--

Carbonotrithioate

797

NO₃^-

nitrate anion

¹A₁^'

D_3h

798

SO₃

Sulfur trioxide

¹A₁^'

D_3h

799

SO₃^--

Sulfate dianion

800

S₄

Sulfur tetramer

801

S₄

Sulfur tetramer

802

S₄

Sulfur tetramer

803

HNO₃

Nitric acid

¹A^'

C_s

804

NH₂NO₂

nitramide

¹A^'

C_s

805

C₃H₂O

Propadienal

806

C₃H₂O

Propadienal

807

C₂H₂O₂

Ethanedial

¹A_g

C_2h

808

H₂SO₃

Sulfurous acid

¹A^'

C_s

809

C₂H₃NO

Nitrosoethylene

810

CH₃NCO

methylisocyante

811

HOCH₂CN

cyanomethanol

812

CH₃NO₂

Methane, nitro-

¹A^'

C_s

813

NH₂COOH

Carbamic acid

¹A^'

C_s

814

NH₂COOH

Carbamic acid

¹A

C₁

815

H₃AlO₃

Aluminum hydroxide

816

C₃H₄O

Cyclopropanone

¹A₁

C_2v

817

CH₂CHCHO

Acrolein

¹A^'

C_s

818

CH₂CHCHO

Acrolein

819

NH₂CONH₂

Urea

¹A₁

C_2v

820

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

821

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

822

CH₃COCH₂

Acetonyl radical

²A^"

C_s

823

CH₂C(OH)NH₂

1-amino vinyl alchohol

824

CH₃C(OH)=NH

Ethaninidic acid

825

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

826

HCONHCH₃

N-methylformamide

¹A^'

CS cis

827

HCONHCH₃

N-methylformamide

¹A^'

CS trans

828

CH₃CSNH₂

Ethanethioamide

829

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

830

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

831

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

832

C₃H₅OH

Cyclopropanol

¹A

C₁

833

C₃H₆O

2-Propen-1-ol

¹A

C₁

834

C₃H₆O

Acetone enol

¹A^'

C_s

835

C₃H₆O

Oxetane

¹A₁

C_2v

836

C₃H₆O

Oxetane

¹A^'

C_s

837

CH₃CH₂CHO

Propanal

¹A^'

C_s

838

CH₃COCH₃

Acetone

¹A₁

C_2v

839

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

840

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

841

C₃H₇OH

1-Propanol

842

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

843

Li₂F₂

Lithium fluoride dimer

844

FNO₂

Nitryl fluoride

¹A₁

C_2v

845

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

846

ClONO

chlorine nitrite

¹A^'

CS cis

847

CF₂O

Carbonic difluoride

¹A₁

C_2v

848

CF₂O⁺

Carbonic difluoride cation

849

BF₃⁺

boron trifluoride cation

²B₂

C_2v

850

BF₃⁺

boron trifluoride cation

851

BClF₂

Chlorodifluoroborane

852

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

853

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

854

BCl₃⁺

Boron Trichloride cation

855

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

856

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

857

CF₃

Trifluoromethyl radical

²A₁

C_3v

858

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

859

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

860

CF₂Cl

difluorochloromethyl radical

861

SiF₃

Silicon trifluoride radical

²A₁

C_3v

862

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

863

CFCl₂

dichlorofluoromethyl radical

864

CBr₃

tribromomethyl radical

865

ClO₂F

Chloryl fluoride

¹A^'

C_s

866

ClOOCl

Dichlorine dioxide

¹A

C₂

867

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

868

SSCl₂

Thiothionyl chloride

869

NF₃

Nitrogen trifluoride

¹A₁

C_3v

870

NCl₃

nitrogen trichloride

¹A₁

C_3v

871

AsCl₃

Arsenous trichloride

¹A₁

C_3v

872

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

873

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

874

ClF₃

Chlorine trifluoride

¹A₁

C_2v

875

HClO₃

Chloric Acid

¹A^'

C_s

876

HClO₃

Chloric Acid

¹A

C₁

877

CHF₃

Methane, trifluoro-

¹A₁

C_3v

878

SiHF₃

trifluorosilane

879

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

880

CHFClBr

fluorochlorobromomethane

¹A

C₁

881

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

882

CHBr₂F

dibromofluoromethane

883

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

884

AsF₃H⁺

Arsenic trifluoride, protonated

885

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

886

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

887

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

888

CHBrCHBr

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

889

CHBrCHBr

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

890

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

891

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

892

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

893

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

894

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

895

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

896

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

897

CH₂BrCH₂Cl

1-bromo-2-chloroethane

898

CH₂BrCH₂Cl

1-bromo-2-chloroethane

899

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

900

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

901

CH₂CHCH₂F

Allyl Fluoride

902

CH₂CHCH₂F

Allyl Fluoride

903

CH₃CHCHF

trans-1-Fluoro-1-propene

904

CH₂FCH₂OH

2-fluoroethanol

905

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

906

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

907

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

908

CH₂FCH₂CH₃

1-Fluoropropane

909

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

910

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

911

B₅H₉

pentaborane9

912

C₅H₄

pentatetraene

913

C₅H₆

Propellane

¹A₁

D_3h

914

C₅H₈

Bicyclo[1.1.1]pentane

915

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

916

C₅H₁₀

Cyclopentane

¹A

C₁

917

CH₂N₄

1H-Tetrazole

¹A^'

C_s

918

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

919

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

920

C₄H₄N

pyrrolide radical

²A₂

C_2v

921

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

922

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

923

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

924

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

925

C₄H₅N

Pyrrole

¹A₁

C_2v

926

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

927

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

928

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

929

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

930

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

931

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

932

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

933

B₂O₃

diboron trioxide

934

B₂O₃

diboron trioxide

935

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

936

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

937

HSO₄^-

bisulfate anion

¹A^'

C_s

938

CHOOCHO

diformyl ether

939

C₃H₃NO

Isoxazole

¹A^'

C_s

940

C₃H₃NO

Oxazole

¹A^'

C_s

941

C₃H₃NS

Thiazole

942

C₄H₄O

Furan

¹A₁

C₂

943

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

944

C₄H₄Se

selenophene

945

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

946

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

947

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

948

CH₂CHSCHCH₂

Divinyl sulfide

949

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

950

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

951

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

952

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

953

C₄H₁₀O

1-Butanol

¹A^'

C_s

954

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

955

C₄H₁₀O

Methyl propyl ether

¹A

C₁

956

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

957

C₄H₉SH

1-Butanethiol

958

BrONO₂

Bromine nitrate

¹A^'

C_s

959

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

960

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

961

TiF₄

Titanium tetrafluoride

¹A₁

T_d

962

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

963

GeF₄

Germanium tetrafluoride

¹A₁

T_d

964

CCl₄

Carbon tetrachloride

¹A₁

T_d

965

CBrCl₂F

bromodichlorofluoromethane

966

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

967

CBr₂ClF

dibromochlorofluoromethane

968

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

969

CFBr₃

fluorotribromomethane

¹A₁

C_3v

970

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

971

CBr₄

Carbon tetrabromide

¹A₁

T_d

972

SiBr₄

Silicon tetrabromide

¹A₁

T_d

973

GeBr₄

Germanium tetrabromide

974

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

975

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

976

SeF₄

Selenium tetrafluoride

977

SCl₄

Sulfur tetrachloride

978

CH₂ClCCCl

1,3-dichloropropyne

979

CHCl₂CCH

3,3-dichloropropyne

980

CHCl₂CHO

dichloroacetaldehyde

981

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

982

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

983

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

984

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

985

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

986

CH₂FCH₂CH₂F

1,3-difluoropropane

987

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

988

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

989

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

990

C₂H₂N₂O

Furazan

991

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

992

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

993

C₆H₂

hexatriyne

¹Σ_g

D_∞h

994

C₆H₆

Prismane

995

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

996

C₆H₆

Benzene

¹A_1g

D_6h

997

C₆H₆

Benzvalene

¹A₁

C_2v

998

C₆H₆

Dewar Benzene

999

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1000

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1001

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1002

C₆H₈

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

¹A^'

C_2h

1003

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1004

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1005

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1006

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1007

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1008

C₆H₁₂

hex-1-ene

¹A^'

C_s

1009

N₃P₃

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

1010

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1011

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1012

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1013

C₃H₂O₃

vinylene carbonate

1014

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1015

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1016

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1017

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1018

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1019

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1020

C₅H₆O

2H-Pyran

1021

C₅H₆O

Pentadienal

1022

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1023

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1024

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1025

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1026

C₅H₈O

Cyclopentanone

¹A

C₂

1027

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1028

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1029

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1030

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1031

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1032

C₄F₂

difluorobutadiyne

1033

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1034

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1035

C₂ClF₃

Ethene, chlorotrifluoro-

1036

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1037

CFClCClF

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

¹A_G

C_2h

1038

CFClCFCl

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

¹A₁

C_2v

1039

C₂Br₄

tetrabromoethene

1040

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1041

SiF₅^-

silicon pentafluoride anion

1042

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1043

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1044

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1045

CHFClCHClF

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

¹A_G

C_i

1046

CHFClCHFCl

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

¹A

C₂

1047

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1048

CHCl₂CHCl₂

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

1049

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1050

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1051

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1052

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1053

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1054

C₄H₈O₂

Butanoic acid

¹A

C₁

1055

C₆H₅CH₂

benzyl radical

²B₁

C_s

1056

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1057

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1058

CH(CN)₃

tricyanomethane

1059

HN=C=C(CN)₂

Dicyanoketenimine

1060

C₅H₄O₂

furfural

¹A^'

OCCO cis

1061

C₅H₄O₂

furfural

¹A^'

OCCO trans

1062

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1063

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1064

C₅H₈O₂

Acetylacetone

1065

C₇H₁₀

Norbornene

1066

C₆H₁₂O

Oxepane

1067

F₂CCCF₂

tetrafluoroallene

1068

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1069

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1070

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1071

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1072

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1073

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1074

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1075

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1076

C₈H₆

Calicene

¹A₁

C_2v

1077

C₈H₈

cubane

¹A_1G

O_h

1078

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1079

C₈H₁₆

cyclooctane

¹A₁

D_4d

1080

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1081

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1082

S₄N₄

Tetrasulfur tetranitride

1083

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1084

C₅H₉NO₂

Proline

¹A

C₁

1085

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1086

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1087

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1088

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1089

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1090

C₆H₄Cl₂

1,4-dichlorobenzene

1091

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1092

C₉H₂₀

Nonane

¹A₁

C_2v

1093

C(CN)₄

tetracyanomethane

¹A₁

T_d

1094

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1095

C₃F₆

hexafluoropropene

1096

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1097

C₈H₁₈O

1-Octanol

1098

C₁₀H₈

Azulene

¹A₁

C_2v

1099

C₁₀H₈

naphthalene

¹A_g

D_2h

1100

C₁₀H₁₀

bullvalene

1101

C₁₀H₂₂

Decane

¹A_G

C_2h

1102

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1103

C₁₂H₈

biphenylene

¹A_g

D_2h

1104

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1105

S₂F₁₀

disulphur decafluoride

1106

C₁₃H₁₀

Fluorene

1107

C₁₄H₁₄

Bibenzyl

¹A

C₂

1108

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1109

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1110

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1111

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	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH⁺	Helium hydride cation	heh+
10	Li⁺	Lithium atom cation	li+
11	Na^-	Sodium atom anion	na-
12	Na⁺	Sodium atom cation	na+
13	K^-	Potassium atom anion	k-
14	K⁺	Potassium atom cation	k+
15	Cu	Copper atom	cu
16	Cu^-	Copper atom anion	cu-
17	Cu⁺	Copper atom cation	cu+
18	NaH	sodium hydride	nah
19	CuH	Copper monohydride	cuh
20	Be^-	Beryllium atom anion	be-
21	Mg^-	Magnesium atom anion	mg-
22	Mg⁺	Magnesium atom cation	mg+
23	Ca^-	Calcium atom anion	ca-
24	Ca⁺	Calcium atom cation	ca+
25	Zn^-	Zinc atom anion	zn-
26	Zn⁺	Zinc atom cation	zn+
27	BeH^-	berylium monohydride anion	beh-
28	BeH⁺	beryllium monohydride cation	beh+
29	MgH^-	magnesium monohydride anion	mgh-
30	MgH⁺	magnesium monohydride cation	mgh+
31	CaH⁺	Calcium monohydride cation	cah+
32	ZnH	Zinc monohydride	znh
33	BeH₂	beryllium dihydride	beh2
34	CaH₂	Calcium Hydride	cah2
35	ZnH₂	Zinc hydride	znh2
36	B^-	Boron atom anion	b-
37	B⁺	Boron atom cation	b+
38	AlH	aluminum monohydride	alh
39	BH₂⁺	Boron dihydride cation	bh2+
40	AlH₂^-	aluminum dihydride anion	alh2-
41	AlH₂⁺	aluminum dihydride cation	alh2+
42	BH₃	boron trihydride	bh3
43	BH₃^-	boron trihydride anion	bh3-
44	GaH₃	Gallium trihydride	gah3
45	AlH₄^-	Aluminum tetrahydride anion	alh4-
46	C^-	Carbon atom anion	c-
47	C⁺	Carbon atom cation	c+
48	Si⁺	Silicon atom cation	si+
49	Ti^-	Titanium atom anion	ti-
50	Ti⁺	Titanium atom cation	ti+
51	Sn	Tin atom	sn
52	Sn⁺	Tin cation	sn+
53	CH⁺	Methylidyne cation	ch+
54	SiH₂	silicon dihydride	sih2
55	SiH₂^-	silicon dihydride anion	sih2-
56	SiH₂⁺	silicon dihydride cation	sih2+
57	SiH₃^-	Silyl anion	sih3-
58	CD₄	methane-d4	cd4
59	CH₂D₂	methane-d2	ch2d2
60	CH₃D	methane-d	ch3d
61	CHD₃	methane-d3	chd3
62	SiH₄⁺	Silane cation	sih4+
63	SnH₄	Stannane	snh4
64	N^-	Nitrogen atom anion	n-
65	N⁺	Nitrogen atom cation	n+
66	P^-	Phosphorus atom anion	p-
67	P⁺	Phosphorus atom cation	p+
68	Sb	Antimony atom	sb
69	SbH	Antimony monohydride	sbh
70	NH₂^-	amino anion	nh2-
71	PH₂^-	Phosphino anion	ph2-
72	PH₂⁺	Phosphino cation	ph2+
73	AsH₂⁺	Arsenic dihydride cation	ash2+
74	ND₃	Ammonia-d3	nd3
75	SbH₃	Stibine	sbh3
76	O^-	Oxygen atom anion	o-
77	O⁺	Oxygen atom cation	o+
78	Cr	Chromium atom	cr
79	Te	Tellurium atom	te
80	Te⁺	Tellurium atom cation	te+
81	TeH	Telluryl radical	teh
82	D₂O	Deuterium oxide	d2o
83	D₂S	Hydrogen sulfide-d2	d2s
84	H₂Te	Hydrogen Telluride	h2te
85	Mn	Manganese atom	mn
86	I	Iodine atom	iodine
87	I^-	Iodine atom anion	iodine-
88	I⁺	Iodine atom cation	iodine+
89	DF	Hydrofluoric acid-d	df
90	DCl	Hydrochloric acid-d	dcl
91	HI	Hydrogen iodide	hi
92	HI⁺	Hydrogen iodide cation	hi+
93	H₂F⁺	dihydrogen fluoride cation	h2f+
94	H₂I⁺	Iodonium	h2i+
95	Ne^-	Neon atom anion	ne-
96	Ar	Argon atom	ar
97	Ar^-	Argon atom anion	ar-
98	Ar⁺	Argon atom cation	ar+
99	Xe	Xenon atom	xe
100	NeH⁺	neon hydrogen cation	neh+
101	XeH⁺	Xenon, protonated	xeh+
102	Co	Cobalt atom	cobalt
103	Ni	Nickel atom	ni
104	Li₂	Lithium diatomic	li2
105	LiK	Lithium Potassium	lik
106	NaK	Sodium Potassium	nak
107	K₂	Potassium diatomic	k2
108	Cu₂	Copper diatomic	cu2
109	Mg₂	Magnesium diatomic	mg2
110	Ca₂	Calcium diatomic	ca2
111	Al₂	Aluminum diatomic	al2
112	LiBH₄	Lithium borohydride	libh4
113	C₂H⁺	Ethynyl cation	c2h+
114	ZnCH₂	Zinc methylene	znch2
115	CCH₂	vinylidene	vinylidene
116	CuCH₃	monomethyl copper	cuch3
117	ZnCH₃	Zinc monomethyl	znch3
118	CH₂SiH₂	silaethylene	ch2sih2
119	C₂H₅⁺	Ethyl cation	c2h5+
120	CH₃SiH₃	methyl silane	ch3sih3
121	GeH₃CH₃	methyl germane	geh3ch3
122	C₂H₇⁺	Ethane, protonated	c2h7+
123	LiN⁺	Lithium Nitride cation	lin+
124	BeN^-	Beryllium mononitride anion	ben-
125	CN⁺	Cyano cation	cn+
126	CP	Carbon monophosphide	cp
127	CP^-	carbon monophosphide anion	cp-
128	CP⁺	carbon monophosphide cation	cp+
129	SiN	Silicon nitride	sin
130	SiN^-	silicon mononitride anion	sin-
131	SiN⁺	silicon mononitride cation	sin+
132	SiP^-	Silicon monophosphide anion	sip-
133	SiP⁺	Silicon monophosphide cation	sip+
134	TiN	Titanium mononitride	tin
135	AsN	Arsenic mononitride	asn
136	AsP	Arsenic monophosphide	asp
137	SbN	Antimony nitride	sbn
138	As₂	Arsenic diatomic	as2
139	HNC	hydrogen isocyanide	hnc
140	HCN^-	Hydrogen cyanide anion	hcn-
141	HCP	Phosphaethyne	hcp
142	HPO	Hydrogen phosphorus oxide	hpo
143	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
144	H₂CN⁺	hydrocyanonium cation	h2cn+
145	HCNH⁺	N-protonated HCN	hcnh+
146	P₂H₄	Diphosphine	p2h4
147	CH₃PH₂	Methyl phosphine	ch3ph2
148	CH₃NH₃⁺	protonated methylamine	ch3nh3+
149	LiO^-	lithium oxide anion	lio-
150	NaO^-	sodium oxide anion	nao-
151	CuO	Copper Monoxide	cuo
152	BeO	beryllium oxide	beo
153	BeS	beryllium sulfide	bes
154	MgO	magnesium oxide	mgo
155	MgS	magnesium sulfide	mgs
156	ZnO	zinc monoxide	zno
157	ZnS	Zinc sulfide	zns
158	BO^-	boron monoxide anion	bo-
159	AlO^-	Aluminum monoxide anion	alo-
160	AlO⁺	aluminum monoxide cation	alo+
161	BS^-	boron monosulfide anion	bs-
162	BS⁺	boron monosulfide cation	bs+
163	AlS^-	aluminum monosulfide anion	als-
164	AlS⁺	aluminum monosulfide cation	als+
165	BO⁺	boron monoxide cation	bo+
166	CS	carbon monosulfide	cs
167	CS^-	carbon monosulfide anion	cs-
168	CS⁺	carbon monosulfide cation	cs+
169	SiO^-	silicon monoxide anion	sio-
170	SiO⁺	silicon monoxide cation	sio+
171	SiS^-	silicon monosulfide anion	sis-
172	SiS⁺	silicon monosulfide cation	sis+
173	CSe^-	Carbon monoselenide anion	cse-
174	CSe⁺	Carbon monoselenide cation	cse+
175	NS⁺	nitrogen sulfide cation	ns+
176	PO⁺	phosphorus monoxide cation	po+
177	PS⁺	phosphorus monosulfide cation	ps+
178	AsO	Arsenic monoxide	aso
179	SO^-	sulfur monoxide anion	so-
180	TeO	Tellurium monoxide	teo
181	Te₂	Tellurium diatomic	te2
182	NaOH	sodium hydroxide	naoh
183	HCS^-	Thioformyl anion	hcs-
184	HCS⁺	Thioformyl cation	hcs+
185	HNS	Sulfur imide	hns
186	HO₂^-	Hydroperoxy anion	ho2-
187	HOCH	hydroxycarbene	hoch
188	NH₃O	Ammonia Oxide	nh3o
189	H₂POH	Phosphinous acid	h2poh
190	H₃PO	Phosphine oxide	h3po
191	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
192	CH₃SeH	Methane selenol	ch3seh
193	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
194	H₂ONH₃	Water Ammonia Dimer	h2onh3
195	KF	Potassium Fluoride	kf
196	KCl	Potassium Chloride	kcl
197	CuF	Copper monofluoride	cuf
198	CuCl	Copper monochloride	cucl
199	NaBr	Sodium Bromide	nabr
200	KBr	Potassium Bromide	kbr
201	LiI	Lithium Iodide	lii
202	NaI	Sodium Iodide	nai
203	KI	Potassium Iodide	ki
204	BeF^-	Beryllium monofluoride anion	bef-
205	BeF⁺	Beryllium monofluoride cation	bef+
206	MgF^-	magnesium fluoride anion	mgf-
207	MgCl^-	magnesium monochloride anion	mgcl-
208	MgCl⁺	magnesium monochloride cation	mgcl+
209	ZnF^-	Zinc monofluoride anion	znf-
210	ZnF⁺	Zinc monofluoride cation	znf+
211	ZnCl	Zinc monochloride	zncl
212	BeCl^-	beryllium monochloride anion	becl-
213	BeCl⁺	beryllium monochloride cation	becl+
214	BCl	boron monochloride	bcl
215	BBr	Boron monobromide	bbr
216	AlI	Aluminum monoiodide	ali
217	CF⁺	carbon monofluoride cation	cf+
218	CCl⁺	carbon monochloride cation	ccl+
219	SiCl⁺	silicon monochloride cation	sicl+
220	SbF	Antimony monofluoride	sbf
221	SbCl	Antimony monochloride	sbcl
222	FO^-	flourine oxide anion	fo-
223	ClO^-	chlorine monoxide anion	clo-
224	SF^-	sulfur monofluoride anion	sf-
225	SCl^-	sulfur monochloride anion	scl-
226	BrO^-	Bromine monoxide anion	bro-
227	IO	Iodine monoxide	io
228	ClF^-	clorine monofluoride anion	clf-
229	IF	Iodine monofluoride	if
230	ICl	Iodine monochloride	icl
231	IBr	Iodine monobromide	ibr
232	I₂	Iodine diatomic	i2
233	I₂⁺	Iodine diatomic cation	i2+
234	HCCl	Chloromethylene	hccl
235	CHBr	bromomethylene	chbr
236	DOCl	Hypochlorous acid-d	docl
237	HOI	Hypoiodous acid	hoi
238	FHF	Hydrogen difluoride	fhf
239	FHF^-	Hydrogen difluoride anion	fhf-
240	NH₂F	monofluoroamine	nh2f
241	H₂F₂	Hydrogen fluoride dimer	h2f2
242	CD₃Cl	methyl chloride d3	cd3cl
243	CH₃I	methyl iodide	ch3i
244	SiH₃I	Silyl Iodide	sih3i
245	Ne₂	Neon diatomic	ne2
246	C₃H₃^-	Propargyl anion	c3h3-
247	C₃H₃⁺	cyclopropenyl cation	cpr+
248	C₃H₃⁺	Propargyl cation	c3h3+
249	C₃H₅⁺	Allyl cation	allyl+
250	Zn(CH₃)₂	dimethyl zinc	dmz
251	SiH₂(CH₃)₂	dimethylsilane	dms
252	CuCN	Copper cyanide	cucn
253	CN₂	3H-Diazirin-3-ylidene	cn2
254	N₃^-	azide anion	n3-
255	HCNN	diazomethyl radical	hcnn
256	CH₂N₂	diazirine	ch2n2
257	CH₂NN	diazomethane	ch2nn
258	CH₃NC	methyl isocyanide	ch3nc
259	NHCHNH₂	aminomethanimine	cn2h4
260	C₂H₅N	Aziridine	c2h5n
261	CH₂CHNH₂	aminoethene	aminoethene
262	CH₂NCH₃	N-methylmethanimine	nmm
263	CH₃CHNH	ethanimine	ethanimine
264	NH₂BHNH₂	diaminoborane	nh2bhnh2
265	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
266	CH₃NHCH₃	Dimethylamine	ch3nhch3
267	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
268	CNO^-	fulminate	cno-
269	NCO^-	cyanate	nco-
270	SCN^-	thiocyanide anion	scn-
271	BO₂^-	Boron dioxide anion	bo2-
272	BO₂⁺	Boron dioxide cation	bo2+
273	NNS	Nitrogen sulfide	nns
274	PPO	Phosphorus oxide phosphide	ppo
275	CO₂^-	Carbon dioxide anion	co2-
276	OCS⁺	Carbonyl sulfide cation	cos+
277	SiO₂	silicon dioxide	sio2
278	CS₂⁺	Carbon disulfide cation	cs2+
279	GeS₂	Germanium disulfide	ges2
280	SCTe	Carbon sulfide Telluride	scte
281	NO₂^-	Nitrogen dioxide anion	no2-
282	PO₂^-	Phosphorus dioxide anion	po2-
283	PO₂⁺	Phosphorus dioxide cation	po2+
284	SO₂^-	Sulfur dioxide anion	so2-
285	SO₂⁺	Sulfur dioxide cation	so2+
286	TeO₂	Tellurium Dioxide	teo2
287	CS₂H⁺	Carbon disulfide, protonated	cs2h+
288	HNCO	Isocyanic acid	hnco
289	HOCN	cyanic acid	hocn
290	HCO₂^-	formate anion	hco2-
291	HNNO	nitrosoazane	hnno
292	HOCO⁺	Hydrocarboxyl cation	hoco+
293	HNO₂	Nitrous acid	hno2
294	HCCOH	ethynol	hccoh
295	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
296	CH₂O₂	Dioxirane	diox
297	H₂O₃	Hydrogen trioxide	h2o3
298	NaOCH₃	Sodium methoxide	naoch3
299	CH₂CHO	Vinyloxy radical	ch2cho
300	CH₃CO^-	Acetyl anion	ch3co-
301	CH₃CO⁺	acetyl cation	ch3co+
302	CH₂OOH	CH2OOH radical	ch2ooh
303	CH₃OO^-	methylperoxy anion	ch3oo-
304	CH₃OO⁺	methylperoxy cation	ch3oo+
305	CH₂CHOH	ethenol	ch2choh
306	H₂CONH₂⁺	protonated formamide	h2conh2+
307	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
308	CH₂(OH)₂	methanediol	ch2o2h2
309	CH₃OOH	Methyl peroxide	ch3ooh
310	H₂OH₂CO	water formaldehyde dimer	h2oh2co
311	CH₃OHH₂O	methanol water dimer	ch3ohh2o
312	H₂OCH₃OH	water methanol dimer	h2och3oh
313	ZnF₂	Zinc difluoride	znf2
314	FCN	Cyanogen fluoride	fcn
315	ClCN	chlorocyanogen	clcn
316	ICN	Cyanogen iodide	icn
317	BeF₂	Beryllium fluoride	bef2
318	MgF₂	Magnesium fluoride	mgf2
319	BeCl₂	Beryllium chloride	becl2
320	MgCl₂	Magnesium dichloride	mgcl2
321	CaCl₂	Calcium Chloride	cacl2
322	ZnCl₂	Zinc dichloride	zncl2
323	CaF₂	Calcium difluoride	caf2
324	BrNO	Nitrosyl bromide	brno
325	INO	Nitrosyl iodide	ino
326	CCl₂	dichloromethylene	ccl2
327	CCl₂^-	dichloromethylene anion	ccl2-
328	SiCl₂	Dichlorosilylene	sicl2
329	GeF₂	Germanium difluoride	gef2
330	ClOO⁺	chloroperoxy cation	cloo+
331	OClO⁺	Chlorine dioxide cation	oclo+
332	ClS₂	Sulfur chloride	cls2
333	NF₂⁺	Difluoroamino cation	nf2+
334	F₂O	Difluorine monoxide	f2o
335	Cl₂O	Dichlorine monoxide	cl2o
336	SCl₂	Sulfur dichloride	scl2
337	BrOCl	Bromine hypochlorite	brocl
338	BrOBr	Bromine oxide	brobr
339	F₃^-	trifluoride anion	f3-
340	Cl₃^-	trichloride anion	cl3-
341	I₃^-	triiodide	i3-
342	HFCO	formyl fluoride	hfco
343	COHCl	Formyl chloride	cohcl
344	COHBr	Formyl bromide	cohbr
345	BHF₂	Difluoroborane	bhf2
346	BHCl₂	Borane, dichloro-	bhcl2
347	HOClO	Chlorous acid	hoclo
348	CH₂FCl	fluorochloromethane	ch2fcl
349	CH₂FI	fluoroiodomethane	ch2fi
350	CH₂ClI	chloroiodomethane	ch2cli
351	CH₂BrI	bromoiodomethane	ch2bri
352	CH₂I₂	Diiodomethane	ch2i2
353	C₂H₃Cl	Ethene, chloro-	ch2chcl
354	C₂H₃Br	vinyl bromide	c2h3br
355	C₂H₃I	Vinyl iodide	c2h3i
356	CH₃OCl	methyl hypochlorite	ch3ocl
357	C₂H₅F	fluoroethane	c2h5f
358	CH₃CH₂Cl	Ethyl chloride	c2h5cl
359	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
360	C₂H₅I	Ethyl iodide	c2h5i
361	KrF₂	Krypton difluoride	krf2
362	XeF₂	Xenon difluoride	xef2
363	C₂H₃CCH	1-Buten-3-yne	c2h3cch
364	C₄H₄	cyclobutadiene	cbd
365	H₂CCCCH₂	Butatriene	h2cccch2
366	C₄H₆	Cyclobutene	c822355
367	C₄H₆	Methylenecyclopropane	c6142730
368	CH₂CCHCH₃	1,2-Butadiene	butad12
369	CH₂CHCHCH₂	1,3-Butadiene	c106990
370	CH₃CCCH₃	2-Butyne	c503173
371	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
372	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
373	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
374	B(CH₃)₃	trimethylborane	bme3
375	Al(CH₃)₃	trimethyl aluminum	tma
376	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
377	SiH(CH₃)₃	trimethylsilane	trimsi
378	P₄	Phosphorus tetramer	p4
379	HCCCN	Cyanoacetylene	hcccn
380	C₃H₃N	acrylonitrile	ch2chcn
381	CH₅N₃	Guanidine	guanidine
382	CH₆N₃⁺	guanidinium	ch6n3+
383	C₃H₇N	Cyclopropylamine	cpram
384	C₃H₇N	Azetidine	azet
385	C₂H₈N₂	Ethylenediamine	ethdiam
386	CH₃NHNHCH₃	dimethyl hydrazine	dmh
387	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
388	N(CH₃)₃	Trimethylamine	trimeam
389	As(CH₃)₃	trimethyl arsine	tmas
390	Li₂O₂	dilithium dioxide	li2o2
391	B₂O₂	Diboron dioxide	b2o2
392	CO₃^--	carbonate	co3--
393	NO₃⁺	nitrogen trioxide cation	no3+
394	SO₃^-	Sulfur trioxide anion	so3-
395	SO₃⁺	Sulfur trioxide cation	so3+
396	SeO₃	selenium trioxide	seo3
397	TeO₃	Tellurium trioxide	teo3
398	HCO₃^-	bicarbonate anion	hco3-
399	C₂H₂CO	cyclopropenone	c2h2co
400	HCCCHO	2-propynal	hcccho
401	H₂CO₃	Carbonic acid	h2co3
402	H₂CS₃	thiocarbonic acid	h2cs3
403	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
404	CH₃COO^-	acetate anion	ch3coo-
405	CH₃ONO	Methyl nitrite	ch3ono
406	H₃BO₃	Boric acid	h3bo3
407	H₃CO₃⁺	carbonic acid, protonated	h3co3+
408	C₃H₄O	2-Propyn-1-ol	c107197
409	C₃H₄O	allenol	c9000071
410	C₃H₄O	Methylketene	c6004440
411	NH₂CSNH₂	Thiourea	thiourea
412	C₂H₄O₂	1,3-dioxetane	c2h4o2
413	CH₃COOH	Acetic acid	ch3cooh
414	CH₃OCHO	methyl formate	ch3ocho
415	CHOCH₂OH	hydroxy acetaldehyde	haa
416	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
417	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
418	HCOOHH₂O	Formic acid water dimer	hcoohh2o
419	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
420	CH₃CONH₂	Acetamide	acetamide
421	C₃H₆O	Propylene oxide	prox
422	C₃H₆S	Thietane	thietane
423	C₃H₆S	Thiirane, methyl-	methiirane
424	CH₃CSCH₃	Thioacetone	ch3csch3
425	C₂H₆O₂	1,2-Ethanediol	ethdiol
426	CH₃OOCH₃	dimethylperoxide	dmp
427	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
428	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
429	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
430	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
431	C₃H₇SH	1-Propanethiol	prsh
432	CH₃CHSHCH₃	2-Propanethiol	isoprsh
433	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
434	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
435	Na₂F₂	Sodium Fluoride Dimer	na2f2
436	Na₂Cl₂	Disodium dichloride	na2cl2
437	C₂F₂	difluoroacetylene	c2f2
438	C₂Cl₂	dichloroacetylene	c2cl2
439	ClNO₂	Nitryl chloride	clno2
440	BrONO	Bromine nitrite	brono
441	N₂F₂	(Z)-Difluorodiazene	n2f2_z
442	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
443	COFCl	Carbonic chloride fluoride	cofcl
444	CCl₂O	Phosgene	cl2co
445	Cl₂CS	Thiophosgene	cl2cs
446	COBr₂	Carbonic dibromide	cobr2
447	BF₃	Borane, trifluoro-	bf3
448	BF₃^-	Borane, trifluoro- anion	bf3-
449	AlF₃	Aluminum trifluoride	alf3
450	AlF₂Cl	Aluminum chloride difluoride	alclf2
451	AlFCl₂	Aluminum dichloride fluoride	alcl2f
452	AlCl₃	Aluminum trichloride	alcl3
453	BBr₃	Boron tribromide	bbr3
454	AlBr₃	Aluminum Bromide	albr3
455	ClO₃	Chlorine trioxide	clo3
456	ClO₃^-	chlorate anion	clo3-
457	BrO₃^-	Bromate anion	bro3-
458	CCl₃	Trichloromethyl radical	ccl3
459	CCl₃^-	Trichloromethyl anion	ccl3-
460	CCl₃⁺	Trichloromethyl cation	ccl3+
461	SiCl₃⁺	trichlorosilyl cation	sicl3+
462	FOOF	Perfluoroperoxide	foof
463	F₂SO	Thionyl Fluoride	f2so
464	FSSF	Difluorodisulfane	fssf
465	SOCl₂	thionyl chloride	socl2
466	SeOCl₂	selenium oxychloride	seocl2
467	PF₃	Phosphorus trifluoride	pf3
468	AsF₃	Arsenic trifluoride	asf3
469	PCl₃	Phosphorus trichloride	pcl3
470	SbF₃	Antimony Trifluoride	sbf3
471	SbCl₃	Antimony Trichloride	sbcl3
472	PBr₃	Phosphorus tribromide	pbr3
473	AsBr₃	Arsenic tribromide	asbr3
474	NI₃	Nitrogen triiodide	ni3
475	PI₃	Phosphorus triiodide	pi3
476	ClSSCl	Disulfur dichloride	s2cl2
477	BrF₃	Bromine trifluoride	brf3
478	IF₃	iodone trifluoride	if3
479	CHF₂Cl	difluorochloromethane	chf2cl
480	CHFCl₂	fluorodichloromethane	chfcl2
481	CDCl₃	trichloromethane-d	cdcl3
482	SiHCl₃	Trichlorosilane	sihcl3
483	CHF₂I	difluoroiodomethane	chf2i
484	CHFClI	fluorochloroiodomethane	chfcli
485	CHCl₂I	dichloroiodomethane	chcl2i
486	CHClBr₂	Methane, dibromochloro-	chclbr2
487	CHBr₃	bromoform	chbr3
488	CHI₃	Iodoform	chi3
489	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
490	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
491	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
492	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
493	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
494	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
495	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
496	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
497	CH₃COF	Acetyl fluoride	ch3cof
498	CH₃COCl	Acetyl Chloride	ch3cocl
499	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
500	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH⁺

Helium hydride cation

heh+

Li⁺

Lithium atom cation

li+

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

NaH

sodium hydride

nah

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Mg^-

Magnesium atom anion

mg-

Mg⁺

Magnesium atom cation

mg+

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

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 cation

cah+

ZnH

Zinc monohydride

znh

BeH₂

beryllium dihydride

beh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

B⁺

Boron atom cation

AlH

aluminum monohydride

alh

BH₂⁺

Boron dihydride cation

bh2+

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃

boron trihydride

bh3

BH₃^-

boron trihydride anion

bh3-

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

C⁺

Carbon atom cation

Si⁺

Silicon atom cation

si+

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH⁺

Methylidyne cation

ch+

SiH₂

silicon dihydride

sih2

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

SiH₃^-

Silyl anion

sih3-

CD₄

methane-d4

cd4

CH₂D₂

methane-d2

ch2d2

CH₃D

methane-d

ch3d

CHD₃

methane-d3

chd3

SiH₄⁺

Silane cation

sih4+

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

N⁺

Nitrogen atom cation

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Antimony atom

SbH

Antimony monohydride

sbh

NH₂^-

amino anion

nh2-

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

AsH₂⁺

Arsenic dihydride cation

ash2+

ND₃

Ammonia-d3

nd3

SbH₃

Stibine

sbh3

O^-

Oxygen atom anion

O⁺

Oxygen atom cation

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

TeH

Telluryl radical

teh

D₂O

Deuterium oxide

d2o

D₂S

Hydrogen sulfide-d2

d2s

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrofluoric acid-d

DCl

Hydrochloric acid-d

dcl

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂F⁺

dihydrogen fluoride cation

h2f+

H₂I⁺

Iodonium

h2i+

Ne^-

Neon atom anion

ne-

Argon atom

Ar^-

Argon atom anion

ar-

Ar⁺

Argon atom cation

ar+

Xenon atom

100

NeH⁺

neon hydrogen cation

neh+

101

XeH⁺

Xenon, protonated

xeh+

102

Cobalt atom

cobalt

103

Nickel atom

104

Li₂

Lithium diatomic

li2

105

LiK

Lithium Potassium

lik

106

NaK

Sodium Potassium

nak

107

K₂

Potassium diatomic

108

Cu₂

Copper diatomic

cu2

109

Mg₂

Magnesium diatomic

mg2

110

Ca₂

Calcium diatomic

ca2

111

Al₂

Aluminum diatomic

al2

112

LiBH₄

Lithium borohydride

libh4

113

C₂H⁺

Ethynyl cation

c2h+

114

ZnCH₂

Zinc methylene

znch2

115

CCH₂

vinylidene

116

CuCH₃

monomethyl copper

cuch3

117

ZnCH₃

Zinc monomethyl

znch3

118

CH₂SiH₂

silaethylene

ch2sih2

119

C₂H₅⁺

Ethyl cation

c2h5+

120

CH₃SiH₃

methyl silane

ch3sih3

121

GeH₃CH₃

methyl germane

geh3ch3

122

C₂H₇⁺

Ethane, protonated

c2h7+

123

LiN⁺

Lithium Nitride cation

lin+

124

BeN^-

Beryllium mononitride anion

ben-

125

CN⁺

Cyano cation

cn+

126

Carbon monophosphide

127

CP^-

carbon monophosphide anion

cp-

128

CP⁺

carbon monophosphide cation

cp+

129

SiN

Silicon nitride

sin

130

SiN^-

silicon mononitride anion

sin-

131

SiN⁺

silicon mononitride cation

sin+

132

SiP^-

Silicon monophosphide anion

sip-

133

SiP⁺

Silicon monophosphide cation

sip+

134

TiN

Titanium mononitride

tin

135

AsN

Arsenic mononitride

asn

136

AsP

Arsenic monophosphide

asp

137

SbN

Antimony nitride

sbn

138

As₂

Arsenic diatomic

as2

139

HNC

hydrogen isocyanide

hnc

140

HCN^-

Hydrogen cyanide anion

hcn-

141

HCP

Phosphaethyne

hcp

142

HPO

Hydrogen phosphorus oxide

hpo

143

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

144

H₂CN⁺

hydrocyanonium cation

h2cn+

145

HCNH⁺

N-protonated HCN

hcnh+

146

P₂H₄

Diphosphine

p2h4

147

CH₃PH₂

Methyl phosphine

ch3ph2

148

CH₃NH₃⁺

protonated methylamine

ch3nh3+

149

LiO^-

lithium oxide anion

lio-

150

NaO^-

sodium oxide anion

nao-

151

CuO

Copper Monoxide

cuo

152

BeO

beryllium oxide

beo

153

BeS

beryllium sulfide

bes

154

MgO

magnesium oxide

mgo

155

MgS

magnesium sulfide

mgs

156

ZnO

zinc monoxide

zno

157

ZnS

Zinc sulfide

zns

158

BO^-

boron monoxide anion

bo-

159

AlO^-

Aluminum monoxide anion

alo-

160

AlO⁺

aluminum monoxide cation

alo+

161

BS^-

boron monosulfide anion

bs-

162

BS⁺

boron monosulfide cation

bs+

163

AlS^-

aluminum monosulfide anion

als-

164

AlS⁺

aluminum monosulfide cation

als+

165

BO⁺

boron monoxide cation

bo+

166

carbon monosulfide

167

CS^-

carbon monosulfide anion

cs-

168

CS⁺

carbon monosulfide cation

cs+

169

SiO^-

silicon monoxide anion

sio-

170

SiO⁺

silicon monoxide cation

sio+

171

SiS^-

silicon monosulfide anion

sis-

172

SiS⁺

silicon monosulfide cation

sis+

173

CSe^-

Carbon monoselenide anion

cse-

174

CSe⁺

Carbon monoselenide cation

cse+

175

NS⁺

nitrogen sulfide cation

ns+

176

PO⁺

phosphorus monoxide cation

po+

177

PS⁺

phosphorus monosulfide cation

ps+

178

AsO

Arsenic monoxide

aso

179

SO^-

sulfur monoxide anion

so-

180

TeO

Tellurium monoxide

teo

181

Te₂

Tellurium diatomic

te2

182

NaOH

sodium hydroxide

naoh

183

HCS^-

Thioformyl anion

hcs-

184

HCS⁺

Thioformyl cation

hcs+

185

HNS

Sulfur imide

hns

186

HO₂^-

Hydroperoxy anion

ho2-

187

HOCH

hydroxycarbene

hoch

188

NH₃O

Ammonia Oxide

nh3o

189

H₂POH

Phosphinous acid

h2poh

190

H₃PO

Phosphine oxide

h3po

191

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

192

CH₃SeH

Methane selenol

ch3seh

193

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

194

H₂ONH₃

Water Ammonia Dimer

h2onh3

195

Potassium Fluoride

196

KCl

Potassium Chloride

kcl

197

CuF

Copper monofluoride

cuf

198

CuCl

Copper monochloride

cucl

199

NaBr

Sodium Bromide

nabr

200

KBr

Potassium Bromide

kbr

201

LiI

Lithium Iodide

lii

202

NaI

Sodium Iodide

nai

203

Potassium Iodide

204

BeF^-

Beryllium monofluoride anion

bef-

205

BeF⁺

Beryllium monofluoride cation

bef+

206

MgF^-

magnesium fluoride anion

mgf-

207

MgCl^-

magnesium monochloride anion

mgcl-

208

MgCl⁺

magnesium monochloride cation

mgcl+

209

ZnF^-

Zinc monofluoride anion

znf-

210

ZnF⁺

Zinc monofluoride cation

znf+

211

ZnCl

Zinc monochloride

zncl

212

BeCl^-

beryllium monochloride anion

becl-

213

BeCl⁺

beryllium monochloride cation

becl+

214

BCl

boron monochloride

bcl

215

BBr

Boron monobromide

bbr

216

AlI

Aluminum monoiodide

ali

217

CF⁺

carbon monofluoride cation

cf+

218

CCl⁺

carbon monochloride cation

ccl+

219

SiCl⁺

silicon monochloride cation

sicl+

220

SbF

Antimony monofluoride

sbf

221

SbCl

Antimony monochloride

sbcl

222

FO^-

flourine oxide anion

fo-

223

ClO^-

chlorine monoxide anion

clo-

224

SF^-

sulfur monofluoride anion

sf-

225

SCl^-

sulfur monochloride anion

scl-

226

BrO^-

Bromine monoxide anion

bro-

227

Iodine monoxide

228

ClF^-

clorine monofluoride anion

clf-

229

Iodine monofluoride

230

ICl

Iodine monochloride

icl

231

IBr

Iodine monobromide

ibr

232

I₂

Iodine diatomic

233

I₂⁺

Iodine diatomic cation

i2+

234

HCCl

Chloromethylene

hccl

235

CHBr

bromomethylene

chbr

236

DOCl

Hypochlorous acid-d

docl

237

HOI

Hypoiodous acid

hoi

238

FHF

Hydrogen difluoride

fhf

239

FHF^-

Hydrogen difluoride anion

fhf-

240

NH₂F

monofluoroamine

nh2f

241

H₂F₂

Hydrogen fluoride dimer

h2f2

242

CD₃Cl

methyl chloride d3

cd3cl

243

CH₃I

methyl iodide

ch3i

244

SiH₃I

Silyl Iodide

sih3i

245

Ne₂

Neon diatomic

ne2

246

C₃H₃^-

Propargyl anion

c3h3-

247

C₃H₃⁺

cyclopropenyl cation

cpr+

248

C₃H₃⁺

Propargyl cation

c3h3+

249

C₃H₅⁺

Allyl cation

allyl+

250

Zn(CH₃)₂

dimethyl zinc

dmz

251

SiH₂(CH₃)₂

dimethylsilane

dms

252

CuCN

Copper cyanide

cucn

253

CN₂

3H-Diazirin-3-ylidene

cn2

254

N₃^-

azide anion

n3-

255

HCNN

diazomethyl radical

hcnn

256

CH₂N₂

diazirine

ch2n2

257

CH₂NN

diazomethane

ch2nn

258

CH₃NC

methyl isocyanide

ch3nc

259

NHCHNH₂

aminomethanimine

cn2h4

260

C₂H₅N

Aziridine

c2h5n

261

CH₂CHNH₂

aminoethene

262

CH₂NCH₃

N-methylmethanimine

nmm

263

CH₃CHNH

ethanimine

264

NH₂BHNH₂

diaminoborane

nh2bhnh2

265

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

266

CH₃NHCH₃

Dimethylamine

ch3nhch3

267

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

268

CNO^-

fulminate

cno-

269

NCO^-

cyanate

nco-

270

SCN^-

thiocyanide anion

scn-

271

BO₂^-

Boron dioxide anion

bo2-

272

BO₂⁺

Boron dioxide cation

bo2+

273

NNS

Nitrogen sulfide

nns

274

PPO

Phosphorus oxide phosphide

ppo

275

CO₂^-

Carbon dioxide anion

co2-

276

OCS⁺

Carbonyl sulfide cation

cos+

277

SiO₂

silicon dioxide

sio2

278

CS₂⁺

Carbon disulfide cation

cs2+

279

GeS₂

Germanium disulfide

ges2

280

SCTe

Carbon sulfide Telluride

scte

281

NO₂^-

Nitrogen dioxide anion

no2-

282

PO₂^-

Phosphorus dioxide anion

po2-

283

PO₂⁺

Phosphorus dioxide cation

po2+

284

SO₂^-

Sulfur dioxide anion

so2-

285

SO₂⁺

Sulfur dioxide cation

so2+

286

TeO₂

Tellurium Dioxide

teo2

287

CS₂H⁺

Carbon disulfide, protonated

cs2h+

288

HNCO

Isocyanic acid

hnco

289

HOCN

cyanic acid

hocn

290

HCO₂^-

formate anion

hco2-

291

HNNO

nitrosoazane

hnno

292

HOCO⁺

Hydrocarboxyl cation

hoco+

293

HNO₂

Nitrous acid

hno2

294

HCCOH

ethynol

hccoh

295

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

296

CH₂O₂

Dioxirane

diox

297

H₂O₃

Hydrogen trioxide

h2o3

298

NaOCH₃

Sodium methoxide

naoch3

299

CH₂CHO

Vinyloxy radical

ch2cho

300

CH₃CO^-

Acetyl anion

ch3co-

301

CH₃CO⁺

acetyl cation

ch3co+

302

CH₂OOH

CH2OOH radical

ch2ooh

303

CH₃OO^-

methylperoxy anion

ch3oo-

304

CH₃OO⁺

methylperoxy cation

ch3oo+

305

CH₂CHOH

ethenol

ch2choh

306

H₂CONH₂⁺

protonated formamide

h2conh2+

307

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

308

CH₂(OH)₂

methanediol

ch2o2h2

309

CH₃OOH

Methyl peroxide

ch3ooh

310

H₂OH₂CO

water formaldehyde dimer

h2oh2co

311

CH₃OHH₂O

methanol water dimer

ch3ohh2o

312

H₂OCH₃OH

water methanol dimer

h2och3oh

313

ZnF₂

Zinc difluoride

znf2

314

FCN

Cyanogen fluoride

fcn

315

ClCN

chlorocyanogen

clcn

316

ICN

Cyanogen iodide

icn

317

BeF₂

Beryllium fluoride

bef2

318

MgF₂

Magnesium fluoride

mgf2

319

BeCl₂

Beryllium chloride

becl2

320

MgCl₂

Magnesium dichloride

mgcl2

321

CaCl₂

Calcium Chloride

cacl2

322

ZnCl₂

Zinc dichloride

zncl2

323

CaF₂

Calcium difluoride

caf2

324

BrNO

Nitrosyl bromide

brno

325

INO

Nitrosyl iodide

ino

326

CCl₂

dichloromethylene

ccl2

327

CCl₂^-

dichloromethylene anion

ccl2-

328

SiCl₂

Dichlorosilylene

sicl2

329

GeF₂

Germanium difluoride

gef2

330

ClOO⁺

chloroperoxy cation

cloo+

331

OClO⁺

Chlorine dioxide cation

oclo+

332

ClS₂

Sulfur chloride

cls2

333

NF₂⁺

Difluoroamino cation

nf2+

334

F₂O

Difluorine monoxide

f2o

335

Cl₂O

Dichlorine monoxide

cl2o

336

SCl₂

Sulfur dichloride

scl2

337

BrOCl

Bromine hypochlorite

brocl

338

BrOBr

Bromine oxide

brobr

339

F₃^-

trifluoride anion

f3-

340

Cl₃^-

trichloride anion

cl3-

341

I₃^-

triiodide

i3-

342

HFCO

formyl fluoride

hfco

343

COHCl

Formyl chloride

cohcl

344

COHBr

Formyl bromide

cohbr

345

BHF₂

Difluoroborane

bhf2

346

BHCl₂

Borane, dichloro-

bhcl2

347

HOClO

Chlorous acid

hoclo

348

CH₂FCl

fluorochloromethane

ch2fcl

349

CH₂FI

fluoroiodomethane

ch2fi

350

CH₂ClI

chloroiodomethane

ch2cli

351

CH₂BrI

bromoiodomethane

ch2bri

352

CH₂I₂

Diiodomethane

ch2i2

353

C₂H₃Cl

Ethene, chloro-

ch2chcl

354

C₂H₃Br

vinyl bromide

c2h3br

355

C₂H₃I

Vinyl iodide

c2h3i

356

CH₃OCl

methyl hypochlorite

ch3ocl

357

C₂H₅F

fluoroethane

c2h5f

358

CH₃CH₂Cl

Ethyl chloride

c2h5cl

359

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

360

C₂H₅I

Ethyl iodide

c2h5i

361

KrF₂

Krypton difluoride

krf2

362

XeF₂

Xenon difluoride

xef2

363

C₂H₃CCH

1-Buten-3-yne

c2h3cch

364

C₄H₄

cyclobutadiene

cbd

365

H₂CCCCH₂

Butatriene

h2cccch2

366

C₄H₆

Cyclobutene

c822355

367

C₄H₆

Methylenecyclopropane

c6142730

368

CH₂CCHCH₃

1,2-Butadiene

butad12

369

CH₂CHCHCH₂

1,3-Butadiene

c106990

370

CH₃CCCH₃

2-Butyne

c503173

371

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

372

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

373

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

374

B(CH₃)₃

trimethylborane

bme3

375

Al(CH₃)₃

trimethyl aluminum

tma

376

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

377

SiH(CH₃)₃

trimethylsilane

trimsi

378

P₄

Phosphorus tetramer

379

HCCCN

Cyanoacetylene

hcccn

380

C₃H₃N

acrylonitrile

ch2chcn

381

CH₅N₃

Guanidine

guanidine

382

CH₆N₃⁺

guanidinium

ch6n3+

383

C₃H₇N

Cyclopropylamine

cpram

384

C₃H₇N

Azetidine

azet

385

C₂H₈N₂

Ethylenediamine

ethdiam

386

CH₃NHNHCH₃

dimethyl hydrazine

dmh

387

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

388

N(CH₃)₃

Trimethylamine

trimeam

389

As(CH₃)₃

trimethyl arsine

tmas

390

Li₂O₂

dilithium dioxide

li2o2

391

B₂O₂

Diboron dioxide

b2o2

392

CO₃^--

carbonate

co3--

393

NO₃⁺

nitrogen trioxide cation

no3+

394

SO₃^-

Sulfur trioxide anion

so3-

395

SO₃⁺

Sulfur trioxide cation

so3+

396

SeO₃

selenium trioxide

seo3

397

TeO₃

Tellurium trioxide

teo3

398

HCO₃^-

bicarbonate anion

hco3-

399

C₂H₂CO

cyclopropenone

c2h2co

400

HCCCHO

2-propynal

hcccho

401

H₂CO₃

Carbonic acid

h2co3

402

H₂CS₃

thiocarbonic acid

h2cs3

403

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

404

CH₃COO^-

acetate anion

ch3coo-

405

CH₃ONO

Methyl nitrite

ch3ono

406

H₃BO₃

Boric acid

h3bo3

407

H₃CO₃⁺

carbonic acid, protonated

h3co3+

408

C₃H₄O

2-Propyn-1-ol

c107197

409

C₃H₄O

allenol

c9000071

410

C₃H₄O

Methylketene

c6004440

411

NH₂CSNH₂

Thiourea

thiourea

412

C₂H₄O₂

1,3-dioxetane

c2h4o2

413

CH₃COOH

Acetic acid

ch3cooh

414

CH₃OCHO

methyl formate

ch3ocho

415

CHOCH₂OH

hydroxy acetaldehyde

haa

416

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

417

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

418

HCOOHH₂O

Formic acid water dimer

hcoohh2o

419

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

420

CH₃CONH₂

Acetamide

acetamide

421

C₃H₆O

Propylene oxide

prox

422

C₃H₆S

Thietane

thietane

423

C₃H₆S

Thiirane, methyl-

methiirane

424

CH₃CSCH₃

Thioacetone

ch3csch3

425

C₂H₆O₂

1,2-Ethanediol

ethdiol

426

CH₃OOCH₃

dimethylperoxide

dmp

427

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

428

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

429

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

430

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

431

C₃H₇SH

1-Propanethiol

prsh

432

CH₃CHSHCH₃

2-Propanethiol

isoprsh

433

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

434

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

435

Na₂F₂

Sodium Fluoride Dimer

na2f2

436

Na₂Cl₂

Disodium dichloride

na2cl2

437

C₂F₂

difluoroacetylene

c2f2

438

C₂Cl₂

dichloroacetylene

c2cl2

439

ClNO₂

Nitryl chloride

clno2

440

BrONO

Bromine nitrite

brono

441

N₂F₂

(Z)-Difluorodiazene

n2f2_z

442

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

443

COFCl

Carbonic chloride fluoride

cofcl

444

CCl₂O

Phosgene

cl2co

445

Cl₂CS

Thiophosgene

cl2cs

446

COBr₂

Carbonic dibromide

cobr2

447

BF₃

Borane, trifluoro-

bf3

448

BF₃^-

Borane, trifluoro- anion

bf3-

449

AlF₃

Aluminum trifluoride

alf3

450

AlF₂Cl

Aluminum chloride difluoride

alclf2

451

AlFCl₂

Aluminum dichloride fluoride

alcl2f

452

AlCl₃

Aluminum trichloride

alcl3

453

BBr₃

Boron tribromide

bbr3

454

AlBr₃

Aluminum Bromide

albr3

455

ClO₃

Chlorine trioxide

clo3

456

ClO₃^-

chlorate anion

clo3-

457

BrO₃^-

Bromate anion

bro3-

458

CCl₃

Trichloromethyl radical

ccl3

459

CCl₃^-

Trichloromethyl anion

ccl3-

460

CCl₃⁺

Trichloromethyl cation

ccl3+

461

SiCl₃⁺

trichlorosilyl cation

sicl3+

462

FOOF

Perfluoroperoxide

foof

463

F₂SO

Thionyl Fluoride

f2so

464

FSSF

Difluorodisulfane

fssf

465

SOCl₂

thionyl chloride

socl2

466

SeOCl₂

selenium oxychloride

seocl2

467

PF₃

Phosphorus trifluoride

pf3

468

AsF₃

Arsenic trifluoride

asf3

469

PCl₃

Phosphorus trichloride

pcl3

470

SbF₃

Antimony Trifluoride

sbf3

471

SbCl₃

Antimony Trichloride

sbcl3

472

PBr₃

Phosphorus tribromide

pbr3

473

AsBr₃

Arsenic tribromide

asbr3

474

NI₃

Nitrogen triiodide

ni3

475

PI₃

Phosphorus triiodide

pi3

476

ClSSCl

Disulfur dichloride

s2cl2

477

BrF₃

Bromine trifluoride

brf3

478

IF₃

iodone trifluoride

if3

479

CHF₂Cl

difluorochloromethane

chf2cl

480

CHFCl₂

fluorodichloromethane

chfcl2

481

CDCl₃

trichloromethane-d

cdcl3

482

SiHCl₃

Trichlorosilane

sihcl3

483

CHF₂I

difluoroiodomethane

chf2i

484

CHFClI

fluorochloroiodomethane

chfcli

485

CHCl₂I

dichloroiodomethane

chcl2i

486

CHClBr₂

Methane, dibromochloro-

chclbr2

487

CHBr₃

bromoform

chbr3

488

CHI₃

Iodoform

chi3

489

C₂H₂F₂

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

c2h2f2e

490

C₂H₂F₂

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

c2h2f2z

491

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

492

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

493

CHClCHCl

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

chclchcle

494

CHClCHCl

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

chclchclz

495

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

496

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

497

CH₃COF

Acetyl fluoride

ch3cof

498

CH₃COCl

Acetyl Chloride

ch3cocl

499

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

500

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

501

CH₂CFCH₃

2-fluoropropene

2fpro

502

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

503

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

504

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

505

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

506

CH₃CH₂CH₂Br

n-propyl bromide

prbr

507

CH₃CHBrCH₃

i-propyl bromide

iprbr

508

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

509

C₅H₅^-

cylopentadienyl anion

c5h5-

510

C₅H₆

1,3-Cyclopentadiene

c542927

511

C₅H₆

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

c78808

512

C₅H₆

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

c2004695

513

C₅H₆

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

c1574409

514

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

515

C₅H₆

Cyclopropylacetylene

c6746947

516

C₅H₇

cyclopentenyl radical

cpyl

517

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

518

C₅H₈

1,2-Pentadiene

c591957

519

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

520

C₅H₈

1,3-Pentadiene, (E)-

c2004708

521

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

522

C₅H₈

1,4-Pentadiene

c591935

523

C₅H₈

1-pentyne

a1pentyne

524

C₅H₈

2,3-Pentadiene

c591968

525

C₅H₈

Cyclobutane, methylene-

c1120565

526

C₅H₈

Cyclopentene

c142290

527

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

528

C₅H₁₀

1-Butene, 2-methyl-

c563462

529

C₅H₁₀

2-Butene, 2-methyl-

c513359

530

C₅H₁₀

2-Pentene, (E)-

c646048

531

C₅H₁₀

2-Pentene, (Z)-

c627203

532

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

533

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

534

C₅H₁₂

Butane, 2-methyl-

buta2

535

C₅H₁₂

Pentane

pentane

536

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

537

Si(CH₃)₄

tetramethylsilane

tms

538

N₂O₃

Dinitrogen trioxide

n2o3

539

C₃H₂N₂

Malononitrile

c3h2n2

540

C₂H₃N₃

1H-1,2,4-Triazole

c288880

541

C₃H₄N₂

1H-Pyrazole

1hpyraz

542

C₄H₅N

(E)-2-Butenenitrile

c627269

543

C₄H₅N

(Z)-2-Butenenitrile

c1190767

544

C₄H₅N

2H-pyrrole

pyrrole2

545

C₄H₅N

3H-pyrrole

pyrrole3

546

C₄H₅N

Cyclopropanecarbonitrile

c5500210

547

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

548

C₃H₆N₂

3-Aminopropionitrile

c151188

549

C₅H₈

Bicyclo[2.1.0]pentane

c185944

550

C₅H₈

Spiropentane

c157404

551

C₄H₉N

Cyclobutylamine

cbam

552

C₄H₉N

Pyrrolidine

pyrrolidine

553

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

554

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

555

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

556

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

557

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

558

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

559

CaCO₃

Calcium Carbonate

caco3

560

ONONO

Nitrosyl nitrite

onono

561

PO₄^---

phosphate

po4---

562

SO₄^--

sulfate

so4--

563

HOONO₂

peroxy nitric acid

hoono2

564

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

565

C₃H₂O₂

Propiolic acid

c3h2o2

566

CHOCOOH

oxo acetic acid

oaa

567

H₂SO₄

Sulfuric acid

h2so4

568

H₂SeO₄

Selenic acid

h2seo4

569

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

570

CH₃NO₃

Methyl nitrate

ch3no3

571

H₃PO₄

Phosphoric Acid

h3po4

572

C₄H₄S

Thiophene

furans

573

C₃H₄O₂

β–Propiolactone

beta

574

C₃H₄O₂

2-Propenoic acid

propenoic2

575

C₃H₄O₂

Methyl glyoxal

megly

576

C₃H₄O₂

propanedial

577

C₃H₄O₂

propenalol

578

HOCHCCHOH

allenediol

aldiol

579

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

580

C₂H₄O₃

trioxolane124

triox

581

HOCH₂COOH

Hydroxyacetic acid

hac

582

CH₂CHCONH₂

Acrylamide

c79061

583

CH₅N₃S

Hydrazinecarbothioamide

c79196

584

H₂NCH₂COOH

Glycine

glycine

585

C₄H₆O

cis-2-butenal

butenal2c

586

C₄H₆O

Cyclobutanone

cbutone

587

C₄H₆O

Furan, 2,3-dihydro-

furan23h

588

C₄H₆O

Furan, 2,5-dihydro-

furan25h

589

CH₂CHOCHCH₂

Vinyl ether

vinylether

590

CHOCHCHCH₃

2-Butenal

butenal2

591

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

592

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

593

C₂H₆N₂O

Urea, methyl-

c598505

594

C₃H₆O₂

1,3-Dioxolane

dioxolane

595

CH₃COOCH₃

methyl acetate

aame

596

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

597

C₃H₇NO

dimethylformamide

dmf

598

C₃H₇NO

Propanamide

propanam

599

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

600

C₄H₈O

Cyclobutanol

c2919235

601

C₄H₈O

Furan, tetrahydro-

thf

602

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

603

CH₃COCH₂CH₃

2-Butanone

buta2one

604

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

605

CHOCH₂CH₂CH₃

Butanal

butanal

606

C₃H₈O₂

1,3-Propanediol

c504632

607

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

608

C₃H₈O₂

Methane, dimethoxy-

c109875

609

C₃H₈O₂

Propylene glycol

c57556

610

C₃H₈S₂

1,3-Propanedithiol

c109808

611

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

612

C₄H₁₀O

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

butanol2

613

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

614

C₄H₁₀O

Propane, 2-methoxy-

c598538

615

C₄H₁₀O⁺

1-Butanol cation

butanol1+

616

C₂H₅SC₂H₅

Diethyl sulfide

etset

617

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

618

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

619

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

620

FNO₃

Fluorine nitrate

fno3

621

ClONO₂

Chlorine nitrate

clono2

622

TiCl₄

Titanium tetrachloride

ticl4

623

ClO₄^-

perchlorate anion

clo4-

624

BF₄^-

tetrafluoroboron anion

bf4-

625

ClFO₃

Perchloryl fluoride

clfo3

626

SO₂F₂

Sulfuryl fluoride

so2f2

627

SO₂Cl₂

Sulfuryl chloride

so2cl2

628

F₃NO

Nitrogen trifluoride oxide

f3no

629

F₃PO

Phosphoryl fluoride

pf3o

630

Cl₃PO

Phosphoryl chloride

pcl3o

631

CF₄

Carbon tetrafluoride

cf4

632

SiF₄

Silicon tetrafluoride

sif4

633

CFCl₃

Trichloromonofluoromethane

cfcl3

634

CCl₄⁺

Carbon tetrachloride cation

ccl4+

635

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

636

SiCl₄

Silane, tetrachloro-

sicl4

637

CF₃I

trifluoroiodomethane

cf3i

638

CBrCl₃

Methane, bromotrichloro-

cbrcl3

639

GeCl₄

Germanium Tetrachloride

gecl4

640

CCl₃I

trichloroiodomethane

ccl3i

641

CFClBrI

fluorochlorobromoiodomethane

cfclbri

642

CF₂I₂

difluorodiiodomethane

cf2i2

643

CCl₂I₂

dichlorodiiodomethane

ccl2i2

644

CBr₃I

tribromoiododmethane

cbr3i

645

CI₄

tetraiodomethane

ci4

646

SiI₄

silicon tetraiodide

sii4

647

C₂HF₃

Trifluoroethylene

c2hf3

648

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

649

CHClCCl₂

Trichloroethylene

chclccl2

650

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

651

HClO₄

perchloric acid

hclo4

652

HSO₃F

Fluorosulfonic acid

hso3f

653

CF₃OH

trifluoromethanol

cf3oh

654

CHClCCHCl

1,3-dichloroallene

chclcchcl

655

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

656

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

657

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

658

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

659

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

660

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

661

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

662

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

663

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

664

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

665

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

666

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

667

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

668

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

669

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

670

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

671

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

672

CH₃CClCHCH₃

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

bute2cl2e

673

CH₃CClCHCH₃

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

bute2cl2z

674

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

675

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

676

C₄H₉F

1-fluorobutane

butaf1

677

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

678

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

679

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

680

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

681

XeF₄

Xenon tetrafluoride

xef4

682

C₆H₄

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

c6h4e

683

C₆H₄

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

c6h4z

684

C₆H₄

Benzyne

benzyne

685

C₆H₅^-

phenyl anion

phenyl-

686

C₆H₆

2,4-Hexadiyne

hexadiyne

687

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

688

C₆H₆⁺

Benzene cation

c6h6+

689

C₆H₈

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

c821078

690

C₆H₈

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

hexatri135

691

C₆H₈

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

hetr234c

692

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

693

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

694

C₆H₈

3-Methylenecyclopentene

c930267

695

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

696

C₆H₈

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

c30830207

697

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

698

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

699

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

700

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

701

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

702

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

703

C₆H₁₀

1-Hexyne

hexyne1

704

C₆H₁₀

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

hexdi24ee

705

C₆H₁₀

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

hexdi24ez

706

C₆H₁₀

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

hexdi24zz

707

C₆H₁₀

2-Hexyne

c764352

708

C₆H₁₀

cyclohexene

709

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

710

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

711

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

712

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

713

C₆H₁₂

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

dmcb12t

714

C₆H₁₂

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

dmcb13t

715

C₆H₁₂

(E)-2-Hexene

e2hexene

716

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

717

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

718

C₆H₁₂

(Z)-hex-2-ene

z2hexene

719

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

720

C₆H₁₂

3-methylenepentane

c760214

721

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

722

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

723

C₆H₁₂

Cyclohexane

cyclohexane

724

C₆H₁₂

Cyclopentane, methyl-

c96377

725

C₆H₁₂

Ethylcyclobutane

c4806615

726

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

727

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

728

C₆H₁₄

Hexane

hexane

729

C₆H₁₄

Pentane, 2-methyl-

penta2

730

C₆H₁₄

Pentane, 3-methyl-

penta3

731

C₄N₂

2-Butynedinitrile

c4n2

732

C₂H₂N₄

sym-tetrazine

ttz

733

C₃H₃N₃

1,3,5-Triazine

triazine135

734

CH₃N₅

5-Aminotetrazole

c4418615

735

C₄H₄N₂

1,3-Diazine

diazine13

736

C₄H₄N₂

Pyrazine

pyrazine

737

C₄H₄N₂

Pyridazine

pyridazine

738

C₄H₄N₂

Succinonitrile

c110612

739

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

740

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

741

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

742

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

743

C₅H₅N

E-2,4-pentadienenitrile

bdcn

744

C₅H₅N

Pyridine

pyridine

745

B₃N₃H₆

borazine

746

C₆H₆

Fulvene

fulvene

747

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

748

C₅H₇N

(E)-2-Pentenenitrile

c26294984

749

C₅H₇N

(E)-3-Pentenenitrile

c16529661

750

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

751

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

752

C₅H₇N

Cyclobutanecarbonitrile

c4426113

753

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

754

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

755

C₅H₉N

Pentanenitrile

c110598

756

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

757

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

758

C₅H₁₁N

Cyclopentanamine

cypentam

759

C₅H₁₁N

Piperidine

piper

760

C₄H₁₂N₂

1,2-Butanediamine

c4426486

761

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

762

Li₂CO₃

Lithium Carbonate

li2co3

763

Na₂CO₃

Sodium Carbonate

na2co3

764

C₂O₄^--

oxalate anion

c2o4

765

N₂O₄

Dinitrogen tetroxide

n2o4

766

C₂H₃NO₃

Oxamic acid

oxamic

767

C₄H₄O₂

2(5H)-Furanone

furanone

768

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

769

C₂H₄N₂O₂

Oxalamide

oxalamide

770

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

771

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

772

C₄H₅NO

3-Methylisoxazole

isox3m

773

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

774

C₄H₅NS

4-Methylthiazole

c693958

775

C₅H₆O

2-methylfuran

furan2m

776

C₅H₆O

3-Methylfuran

furan3m

777

C₅H₆S

Thiophene, 2-methyl-

c554143

778

C₅H₆S

Thiophene, 3-methyl-

c616444

779

C₄H₆O₂

2,3-Butanedione

c431038

780

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

781

C₄H₆O₂

Crotonic Acid

crot

782

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

783

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

784

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

785

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

786

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

787

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

788

C₄H₆OS

Vinyl sulfoxide

c1115157

789

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

790

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

791

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

792

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

793

C₄H₇NO

2-Pyrrolidinone

c616455

794

C₄H₇NO

Ethoxyacetonitrile

etoaccn

795

C₄H₇NO

Methacrylamide

c79390

796

C₄H₇NO

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

c1120645

797

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

798

C₃H₇ONO

Propyl nitrite

prono

799

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

800

CH₃CH(NH₂)COOH

Alanine

alanine

801

CH₃NHCH₂COOH

Sarcosine

sarcosine

802

NH₂CH₂CH₂COOH

β–alanine

betaalanine

803

NH₂COOC₂H₅

Urethane

urethane

804

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

805

C₅H₈O

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

c1487156

806

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

807

NH₂CONHC₂H₅

Urea, ethyl-

c625525

808

C₄H₈O₂

1,3-Dioxane

dioxan13

809

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

810

C₄H₈O₂

1,4-Dioxane

dioxan14

811

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

812

C₄H₈OS

s-Ethyl thioacetate

c625605

813

C₃H₈O₃

1,2,3-Propanetriol

glycerin

814

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

815

C₄H₉NO

Butanamide

c541355

816

C₄H₉NO

Propanamide, 2-methyl-

c563837

817

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

818

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

819

C₅H₁₀O

2-Pentanone

mpk

820

C₅H₁₀O

Cyclopentanol

c96413

821

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

822

C₅H₁₀O

Pentanal

pal

823

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

824

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

825

C₅H₁₀S

Cyclopentanethiol

c1679078

826

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

827

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

828

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

829

C₄H₁₀O₂

1,3-Butanediol

budiol13

830

C₄H₁₀O₂

1,4-Butanediol

budiol14

831

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

832

C₄H₁₀OS

Diethyl sulfoxide

c70291

833

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

834

C₄H₁₁NO

Diethylhydroxylamine

c3710847

835

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

836

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

837

C₅H₁₂O

1-Pentanol

pentanol1

838

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

839

C₅H₁₂O

2-Pentanol

peol2

840

C₅H₁₂O

3-Pentanol

pentan3ol

841

C₅H₁₂O

Butane, 1-methoxy-

meobu

842

C₅H₁₂O

Propane, 1-ethoxy-

proet

843

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

844

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

845

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

846

C₅H₁₂S

1-Pentanethiol

c110667

847

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

848

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

849

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

850

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

851

C₅H₁₂S

Ethyl propyl sulfide

c4110503

852

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

853

C₅H₁₂S

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

c6163640

854

CF₃CN

Acetonitrile, trifluoro-

cf3cn

855

B₂F₄

Diboron tetrafluoride

b2f4

856

C₂F₄

Tetrafluoroethylene

c2f4

857

C₂FCl₃

fluorotrichloroethene

c2fcl3

858

C₂Cl₄

Tetrachloroethylene

c2cl4

859

AsF₅

Arsenic pentafluoride

asf5

860

PCl₅

Phosphorus pentachloride

pcl5

861

SbCl₅

Antimony pentachloride

sbcl5

862

BrF₅

bromine pentafluoride

brf5

863

ClF₅

chlorinepentafluoride

clf5

864

IF₅

pentafluoroiodine

if5

865

CF₃CHO

trifluoroacetaldehyde

cf3cho

866

CCl₃CHO

trichloroacetaldehyde

ccl3cho

867

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

868

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

869

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

870

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

871

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

872

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

873

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

874

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

875

C₄H₈Cl₂

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

c2211678

876

C₄H₈Cl₂

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

c4028562

877

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

878

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

879

C₆H₅CH₃

toluene

880

C₇H₈

cycloheptatriene

cht

881

C₇H₈

Norbornadiene

norbor

882

C₇H₈

Quadricyclane

qucy

883

C₇H₁₂

Norbornane

nor

884

C₇H₁₄

cycloheptane

c7h14

885

C₇H₁₆

2-methylhexane

2mhex

886

C₇H₁₆

3-methylhexane

hex3m

887

C₇H₁₆

heptane

888

C₆H₇N

2-Methylpyridine

889

C₆H₅NH₂

aniline

890

C₆H₁₃N

2-Methylpiperidine

pip2m

891

C₆H₁₃N

cyclohexanamine

cham

892

C₆H₁₅N

triethylamine

tea

893

N₂O₅

Dinitrogen pentoxide

n2o5

894

C₄H₂O₃

Maleic Anhydride

malan

895

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

896

C₅H₅NO

2(1H)-Pyridinone

c72762006

897

C₅H₅NO

2(3H)-Pyridinone

c9000048

898

C₅H₅NO

2(5H)-Pyridinone

c9000037

899

C₅H₅NO

2-Pyridinol

c109104

900

C₅H₅NO

3(2H)-Pyridinone

c9000004

901

C₅H₅NO

3(4H)-Pyridinone

c9000026

902

C₅H₅NO

3(6H)-Pyridinone

c9000015

903

C₅H₅NO

3-Pyridinol

c109002

904

C₅H₅NO

4(1H)-Pryidinone

c9000060

905

C₅H₅NO

4(3H)-Pryidinone

c9000059

906

C₅H₅NO

4-Pyridinol

c626642

907

C₆H₅OH

phenol

908

C₆H₆O

2,4-Cyclohexadienone

c24599573

909

C₆H₅SH

Benzenethiol

phsh

910

C₄H₈O₂S

Sulfolane

sulfolane

911

CH(C₂H₃)₃

trivinyl methane

tvm

912

C₆H₁₀O

cyclohexanone

chexo

913

C₆H₁₂O

hexanal

c6h12o

914

C₃H₇OC₃H₇

di-n-propyl ether

propr

915

CF₃COCl

trifluoroacetyl chloride

cf3cocl

916

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

917

CF₃CHCl₂

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

cf3chcl2

918

CHCl₂CClF₂

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

chcl2cclf2

919

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

920

C₆H₅F

Fluorobenzene

bzf

921

C₆H₅Cl

chlorobenzene

bzcl

922

C₆H₅Br

bromobenzene

bzbr

923

C₆H₅CCH

phenylacetylene

phac

924

C₈H₆

benzocyclobutadiene

bcbd

925

C₈H₆

Pentalene

pentalene

926

C₆H₅CHCH₂

Styrene

styrene

927

C₈H₈

cyclooctatetraene

cot

928

C₆H₅CH₂CH₃

Ethylbenzene

etbz

929

CH₃C₆H₄CH₃

meta-xylene

mxylene

930

CH₃C₆H₄CH₃

paraxylene

pxylene

931

C₈H₁₈

Octane

c8h18

932

C₆H₅CN

phenyl cyanide

phcn

933

C₄O₄^--

squarate dianion

c4o4--

934

S₈

Octasulfur

935

C₆H₄O₂

parabenzoquinone

pbq

936

C₄H₄N₂O₂

Uracil

uracil

937

C₆H₅OCH₃

Anisole

anisole

938

C₆H₁₂O₂

Methyl pivalate

c598981

939

C₆H₁₂O₂

Hexanoic acid

hexa

940

C₄F₄

tetrafluorcyclobutadiene

c4f4

941

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

942

CF₂ClCF₂Cl

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

cf2clcf2cl

943

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

944

CF₂ClCFCl₂

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

cf2clcfcl2

945

CF₃CCl₃

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

cf3ccl3

946

C₂F₆

hexafluoroethane

c2f6

947

IF₇

Iodine heptafluoride

if7

948

C₆H₄F₂

metadifluorobenzene

mdfb

949

C₆H₄F₂

orthodifluorobenzene

odfb

950

C₉H₈

Indene

indene

951

C₉H₈

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

snt

952

C₉H₁₂

n-propyl benzene

prbz

953

C₅H₄N₄

purine

954

C₈H₇N

Indole

indole

955

C₆H₅NO₂

Nitrobenzene

c6h5no2

956

C₆H₅COOH

benzoic acid

benzo

957

CH₃COC₆H₅

acetophenone

acph

958

C₃Cl₃N₃

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

c3cl3n3

959

C₁₀H₁₆

adamantane

960

C₆N₄

Tetracyanoethylene

tcne

961

C₄F₆

perfluorobutadiene

c4f6

962

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

963

C₃F₈

perfluoropropane

c3f8

964

Fe(CO)₅

Iron pentacarbonyl

ipc

965

Fe(C₅H₅)₂

ferrocene

fecp2

966

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

967

C₁₂H₈

Acenaphthylene

acenaph

968

C₁₂H₁₀

biphenyl

969

C₁₂H₁₀

Heptalene

heptalene

970

C₆F₆

hexafluorobenzene

c6f6

971

C₁₄H₁₀

Anthracene

anth

972

C₁₄H₁₀

Phenanthrene

phenanthrene

973

C₁₆H₁₀

Pyrene

pyrene

974

C₁₈H₁₂

Tetracene

tetracene

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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