CCCBDB List of Species with completed calculations

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List of which calculations are completed at wB97X-D /6-311G*

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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 anion	²Σ_u⁺	D_∞h
4	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
5	He	Helium atom	¹S	K_h
6	He	Helium atom
7	He⁺	Helium atom cation	²S	K_h
8	HeH⁺	Helium hydride cation	¹Σ	C_∞v
9	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
10	Li^-	Lithium atom anion	¹S	K_h
11	K	Potassium atom	²S	K_h
12	LiH⁺	lithium hydride cation	²Σ	C_∞v
13	KH	Potassium hydride	¹Σ	C_∞v
14	MgH	magnesium monohydride	²Σ	C_∞v
15	ZnH⁺	Zinc, protonated
16	BeH₂⁺	Beryllium dihydride cation
17	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
18	Al	Aluminum atom	²P	K_h
19	Al^-	Aluminum atom anion	³P	K_h
20	Al⁺	Aluminum atom cation	¹S	K_h
21	Ga	Gallium atom	²P
22	Ga^-	Gallium atom anion	³P	O_h
23	Ga⁺	Gallium atom cation	¹S
24	BH	Boron monohydride	¹Σ	C_∞v
25	BH	Boron monohydride	³Π	C_∞v
26	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
27	GaH	Gallium monohydride	¹Σ	C_∞v
28	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
29	BH₃⁺	boron trihydride cation	²B₂	C_2v
30	BH₃⁺	boron trihydride cation		C_2v
31	AlH₃	aluminum trihydride	¹A₁^'	D_3h
32	AlH₃^-	aluminum trihydride anion		C_3v
33	BH₄	borohydride	²B₂	C_2v
34	BH₄^-	borohydride anion	¹A₁	T_d
35	C	Carbon atom	³P₀	K_h
36	Si^-	Silicon atom anion	⁴S	K_h
37	Ge	Germanium atom	³P	K_h
38	Ge^-	Germanium anion	⁴S	K_h
39	Ge⁺	Germanium cation	²P	K_h
40	CH	Methylidyne	²Π_1/2	C_∞v
41	SiH	Silylidyne	²Π	C_∞v
42	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
43	GeH	germylidene	²Π	C_∞v
44	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
45	CH₂^-	methylene anion	²B₁	C_2v
46	GeH₂	germylene	¹A₁	C_2v
47	CH₃	Methyl radical	²A₁	D_3h
48	SiH₃	Silyl radical	²A₁	C_3v
49	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
50	GeH₃	Germyl radical	²A₁	C_3v
51	GeH₃⁺	germyl cation	¹A₁^'	D_3h
52	CH₄	Methane	¹A₁	T_d
53	CH₄^-	Methane anion	²A₁	T_d
54	CH₄^-	Methane anion	²A₁	C_3v
55	SiH₂D₂	silane-d2
56	SiH₄	Silane	¹A₁	T_d
57	GeH₄	Germane	¹A₁	T_d
58	SiH₅⁺	Silane, protonated
59	N	Nitrogen atom	⁴S	K_h
60	P	Phosphorus atom	⁴S	K_h
61	V⁺	Vanadium atom cation	⁵D	K_h
62	As	Arsenic atomic	⁴S	K_h
63	As^-	Arsenic anion	³P	K_h
64	As⁺	Arsenic cation	³P	K_h
65	PH	phosphorus monohydride	³Σ^-	C_∞v
66	AsH	Arsenic monohydride	³Σ	C_∞v
67	NH₂	Amino radical	²B₁	C_2v
68	NH₂⁺	Amino cation	³B₁	C_2v
69	NH₂⁺	Amino cation	¹A₁	C_2v
70	NH₃	Ammonia	¹A₁	C_3v
71	NH₃^-	Ammonia anion	²A₁	C_3v
72	PH₃	Phosphine	¹A₁	C_3v
73	PH₃⁺	Phosphine cation	²A₁	C_3v
74	AsH₃	Arsine	¹A₁	C_3v
75	AsH₃⁺	Arsine cation	²A₁	C_3v
76	AsH₄⁺	Arsonium
77	NH₄	Ammonium radical
78	NH₄⁺	ammonium cation	¹A₁	T_d
79	PH₄	Phosphoranyl radical
80	PH₄⁺	phosphonium cation
81	O	Oxygen atom	³S	K_h
82	S	Sulfur atom	³P	K_h
83	S	Sulfur atom
84	S^-	Sulfur atom anion	²P	K_h
85	S⁺	Sulfur atom cation	⁴S	K_h
86	Se	Selenium atom	³P	K_h
87	Se^-	Selenium atom anion	²P	K_h
88	Se⁺	Selenium atom cation	⁴S	K_h
89	OH	Hydroxyl radical	²Π	C_∞v
90	OH^-	hydroxide anion	¹Σ	C_∞v
91	OH⁺	hydoxyl cation	³Σ	C_∞v
92	HS^-	mercapto anion	¹Σ	C_∞v
93	HS⁺	sulfur monohydride cation	³Σ	C_∞v
94	CrH	Chromium hydride	⁶Σ	C_∞v
95	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
96	HSe	Selenium monohydride	²Π	C_∞v
97	HSe^-	selenium monohydride anion	¹Σ	C_∞v
98	HSe⁺	selenium monohydride cation	³Σ	C_∞v
99	H₂O	Water	¹A₁	C_2v
100	H₂O^-	water anion	²A₁	C_2v
101	H₂O^-	water anion	²A^'	C_s
102	H₂O⁺	water cation	²B₁	C_2v
103	HDO	Water-d1	¹A₁	C_2v
104	H₂S	Hydrogen sulfide	¹A₁	C_2v
105	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
106	H₂Se	Hydrogen selenide	¹A₁	C_2v
107	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
108	H₃O⁺	hydronium cation	¹A₁	C_3v
109	H₃S⁺	Sulfonium cation	¹A₁	C_3v
110	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
111	F	Fluorine atom	²P	K_h
112	F^-	Fluorine atom anion	¹S	K_h
113	F⁺	Fluorine atom cation	³S	K_h
114	F⁺	Fluorine atom cation	¹D	K_h
115	Cl	Chlorine atom	²P	K_h
116	Cl^-	Chlorine atom anion	¹S	K_h
117	Cl⁺	Chlorine atom cation	³P	K_h
118	Cl⁺	Chlorine atom cation	¹D	K_h
119	Br	Bromine atom	²P	K_h
120	Br^-	Bromine atom anion	¹S	K_h
121	Br⁺	Bromine atom cation	³P	K_h
122	HF	Hydrogen fluoride	¹Σ	C_∞v
123	HF^-	hydrogen fluoride anion	²Σ	C_∞v
124	HF⁺	hydrogen fluoride cation	²Π	C_∞v
125	HCl	Hydrogen chloride	¹Σ	C_∞v
126	HCl^-	hydrogen chloride anion	²Σ	C_∞v
127	HCl⁺	hydrogen chloride cation	²Π	C_∞v
128	HBr	hydrogen bromide	¹Σ	C_∞v
129	HBr^-	hydrogen bromide anion	²Σ	C_∞v
130	HBr⁺	hydrogen bromide cation	²Π	C_∞v
131	HI⁺	Hydrogen iodide cation
132	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
133	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
134	H₂I⁺	Iodonium
135	Ne	Neon atom
136	Kr	Krypton atom	¹S	K_h
137	Kr⁺	Krypton cation	²P	K_h
138	HeLi⁺	Helium Lithium cation
139	ArH⁺	Argon hydride cation	¹Σ	C_∞v
140	KrH⁺	Protonated Krypton	¹Σ	C_∞v
141	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
142	NaLi	lithium sodium	¹Σ	C_∞v
143	Na₂	Sodium diatomic	¹Σ_g	D_∞h
144	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
145	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
146	NaK⁺	Sodium Potassium diatomic cation		1
147	BeMg	Beryllium Magnesium	¹Σ	C_∞v
148	LiAl	Lithium Aluminum
149	NaAl	Sodium aluminum	¹Σ	C_∞v
150	BAl	Boron Aluminum	³Σ	C_∞v
151	BGa	Boron Gallium	³Σ	C_∞v
152	AlGa	Aluminum Gallium	³Σ	C_∞v
153	AlGa	Aluminum Gallium	¹Σ	C_∞v
154	HBBH	Diborane(2)	³Σ_G	D_∞h
155	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
156	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
157	B₂H₆	Diborane	¹A_g	D_2h
158	B₂H₆⁺	Diborane cation
159	CaC	Calcium monocarbide
160	BSi	Boron silicide	⁴Σ	C_∞v
161	BSi	Boron silicide	²Σ	C_∞v
162	GeC	Germanium monocarbide	¹Σ	C_∞v
163	SiGe	Silicon Germanium
164	C₂H	Ethynyl radical	²Σ	C_∞v
165	C₂H^-	Ethynyl anion	¹Σ	C_∞v
166	C₂H₂	Acetylene	¹Σ_g	D_∞h
167	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
168	C₂H₂⁺	acetylene cation
169	H₂CC^-	vinylidene anion
170	HCCH^-	acetylene anion
171	HCCH^-	acetylene anion
172	Si₂H₂	disilyne
173	Si₂H₂	disilyne
174	Si₂H₂	disilyne
175	Si₂H₂	disilyne
176	CH₃Li	methyl lithium	¹A₁	C_3v
177	CH₂BH	methyleneborane	¹A₁	C_2v
178	C₂H₃	vinyl	²A^'	C_s
179	C₂H₃^-	vinyl anion	¹A^'	C_s
180	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
181	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
182	C₂H₄	Ethylene	¹A_g	D_2h
183	C₂H₄⁺	Ethylene cation	²B₃	D₂
184	Si₂H₄	Disilene
185	Si₂H₄	Disilene
186	Si₂H₄	Disilene
187	CH₃BH₂	methylborane	¹A^'	C_s
188	C₂H₅	Ethyl radical	²A^'	C_s
189	C₂H₆	Ethane	¹A_1g	D_3d
190	Si₂H₆	disilane	¹E_u	D_3d
191	LiN	Lithium Nitride	³Σ	C_∞v
192	LiP	Lithium monophosphide
193	LiP	Lithium monophosphide
194	MgN	Magnesium Nitride
195	MgN	Magnesium Nitride
196	BP	Boron monophosphide	³Π	C_∞v
197	BP	Boron monophosphide	¹Σ	C_∞v
198	GaP	Gallium monophosphide	³Σ	C_∞v
199	GaP	Gallium monophosphide	¹Σ	C_∞v
200	GaAs	Gallium arsenide	³Π
201	GaAs	Gallium arsenide	¹Σ
202	CN	Cyano radical	²Σ	C_∞v
203	SiP	Silicon monophosphide	²Π	C_∞v
204	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
205	N₂	Nitrogen diatomic
206	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
207	PN	Phosphorus mononitride	¹Σ	C_∞v
208	HCN	Hydrogen cyanide	¹Σ	C_∞v
209	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
210	HNC⁺	hydrogen isocyanide cation
211	HCP⁺	Phosphaethyne cation
212	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
213	LiNH₂	lithium amide
214	HBNH	Boranimine	¹Σ	C_∞v
215	H₂NN	Isodiazene
216	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
217	CH₂NH	Methanimine	¹A^'	C_s
218	CH₂NH⁺	Methanimine cation
219	CHNH₂	aminomethylene
220	CHNH₂⁺	Aminocarbene cation
221	BH₂NH₂	Boranamine
222	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
223	N₂H₄	Hydrazine	¹A	C₂
224	CH₃NH₂	methyl amine	¹A^'	C_s
225	SiH₃NH₂	Silane, amino
226	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
227	BH₃PH₃	borane phosphine
228	BH₃NH₃	borane ammonia	¹A₁	C_3v
229	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
230	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
231	N₂H₇⁺	ammonia ammonium dimer
232	LiSe	Lithium monoselenide
233	CaO	Calcium monoxide	¹Σ	C_∞v
234	CaS	Calcium sulfide	¹Σ	C_∞v
235	BO	boron monoxide	²Σ	C_∞v
236	GaO	Gallium monoxide	²Σ	C_∞v
237	GaS	Gallium monosulfide
238	CO	Carbon monoxide	¹Σ	C_∞v
239	CO^-	carbon monoxide anion	²Π	C_∞v
240	CO⁺	carbon monoxide cation	²Σ	C_∞v
241	SiO	Silicon monoxide	¹Σ	C_∞v
242	SiS	silicon monosulfide	¹Σ	C_∞v
243	CSe	Carbon monoselenide	¹Σ	C_∞v
244	GeO	Germanium monoxide	¹Σ	C_∞v
245	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
246	GeS	Germanium monosulfide	¹Σ	C_∞v
247	SiSe	Silicon Monoselenide
248	SiSe⁺	Silicon Monoselenide cation
249	GeSe	Germanium monoselenide
250	NO	Nitric oxide	²Π	C_∞v
251	NO^-	nitric oxide anion	³Σ	C_∞v
252	NO⁺	nitric oxide cation	¹Σ	C_∞v
253	NS	Mononitrogen monosulfide	²Π	C_∞v
254	PO	Phosphorus monoxide	²Π	C_∞v
255	PS	phosphorus sulfide	²Σ	C_∞v
256	NSe	Nitrogen monoselenide	²Π	C_∞v
257	AsS	Arsenic monosulfide	²Π	C_∞v
258	PSe	Phosphorus monoselenide	²Π	C_∞v
259	AsSe	Arsenic monoselenide	²Π	C_∞v
260	O₂	Oxygen diatomic	³Σ_g	D_∞h
261	O₂^-	oxygen diatomic anion	²Π	D_∞h
262	O₂^--	dioxygen dianion
263	SO	Sulfur monoxide	³Σ	C_∞v
264	SO	Sulfur monoxide	¹Σ	C_∞v
265	SO⁺	sulfur monoxide cation	²Π	C_∞v
266	S₂	Sulfur diatomic	³Σ_g	D_∞h
267	SeO	Selenium monoxide	³Σ	C_∞v
268	Se₂	Selenium diatomic	³Σ_g	D_∞h
269	LiOH	lithium hydroxide	¹Σ	C_∞v
270	KOH	Potassium hydroxide	¹Σ	C_∞v
271	BeOH	beryllium monohydroxide	²A^'	C_s
272	HBO	Boron hydride oxide	¹Σ	C_∞v
273	HBS	hydrogen boron sulfide	¹Σ	C_∞v
274	COH	Hydroxymethylidyne
275	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
276	HCO	Formyl radical	²A^'	C_s
277	HCO^-	formyl anion	¹A^'	C_s
278	HCO⁺	Formyl cation	¹Σ	C_∞v
279	HNO	Nitrosyl hydride	¹A^'	C_s
280	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
281	NOH	Hydroxyimidogen	³A^"	C_s
282	NOH⁺	O-protonated nitric oxide	²A^'	C_s
283	HO₂⁺	Hydroperoxy cation	³A^"	C_s
284	HSO⁺	Sulfur Monoxide, S-protonated
285	SOH	Sulfur Hydroxide
286	SOH⁺	Sulfur Monoxide, protonated
287	H₂CO	Formaldehyde	¹A₁	C_2v
288	H₂CO^-	formaldehyde anion	²A^'	C_s
289	H₂CO^-	formaldehyde anion
290	H₂CO⁺	formaldehyde cation	²B₂	C_2v
291	H₂CS	Thioformaldehyde	¹A₁	C_2v
292	H₂CS^-	thioformaldehyde anion
293	H₂CS^-	thioformaldehyde anion
294	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
295	H₂CSe	Selenoformaldehyde
296	H₂NO	nitroxide	²B₁	C_2v
297	H₂NO	nitroxide	²A^'	C_s
298	H₂O₂	Hydrogen peroxide	¹A	C₂
299	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
300	H₂OO	water oxide
301	HOSH	hydrogen thioperoxide
302	H₂S₂	Disulfane	¹A	C₂
303	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
304	H₂Se₂	hydrogen diselenide
305	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
306	CH₃O^-	methoxy anion	¹A₁	C_3v
307	CH₃O⁺	Methoxy cation	³A₁	C_3v
308	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
309	NH₂OH	hydroxylamine	¹A^'	C_s
310	NH₂OH⁺	Hydroxylamine cation
311	NH₂SH	Thiohydroxylamine
312	NH₂SH	Thiohydroxylamine
313	NH₃S	sulfidoazane
314	CH₃OH	Methyl alcohol	¹A^'	C_s
315	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
316	CH₃SH	Methanethiol	¹A^'	C_s
317	CH₃SH⁺	Methanethiol cation	²A^"	C_s
318	SiH₃OH	silanol
319	NH₂OH₂⁺	protonated hydroxylamine
320	NH₃OH⁺	N-protonated hydroxylamine
321	H₂OH₂O	water dimer	¹A^'	C_s
322	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
323	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
324	LiF	lithium fluoride	¹Σ	C_∞v
325	LiCl	lithium chloride	¹Σ	C_∞v
326	NaF⁺	sodium fluoride cation	²Σ	C_∞v
327	LiBr	Lithium Bromide	¹Σ	C_∞v
328	LiI	Lithium Iodide
329	NaI	Sodium Iodide
330	LiF⁺	lithium fluoride cation	²Π	C_∞v
331	TiCl	Titanium Monochloride	⁴Σ	C_∞v
332	ZnF	Zinc monofluoride	²Σ	C_∞v
333	CaBr	Calcium monobromide
334	BF	Boron monofluoride	¹Σ	C_∞v
335	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
336	GaF	Gallium monofluoride	¹Σ	C_∞v
337	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
338	AlBr	Aluminum monobromide
339	GaCl	Gallium monochloride	¹Σ_G	C_∞v
340	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
341	GaBr	Gallium monobromide
342	CF	Fluoromethylidyne	²Π	C_∞v
343	SiF	silicon monofluoride	²Π	C_∞v
344	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
345	SiCl	Clorosilylidyne	²Π	C_∞v
346	CBr	Carbon monobromide	²Π	C_∞v
347	GeF	Germanium monofluoride	²Π	C_∞v
348	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
349	GeCl	Germanium monochloride	²Π	C_∞v
350	GeCl⁺	Germanium monochloride cation
351	SiBr	Silicon monobromide	²Π	C_∞v
352	SiBr⁺	Silicon monobromide cation
353	NCl	nitrogen monochloride	³Σ	C_∞v
354	AsCl	Arsenic monochloride	³Σ	C_∞v
355	PBr	Phosphorus monobromide
356	FO	Oxygen monofluoride	²Π	C_∞v
357	ClO	Monochlorine monoxide	²Π	C_∞v
358	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
359	SF	Monosulfur monofluoride	²Π	C_∞v
360	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
361	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
362	BrO	Bromine monoxide	²Π	C_∞v
363	BrO⁺	Bromine monoxide cation
364	SBr	Sulfur monobromide radical
365	SBr⁺	Sulfur monobromide cation
366	SeCl	Selenium monochloride	²Π	C_∞v
367	SeBr	Selenium monobromide
368	BrCl	Bromine monochloride	¹Σ	C_∞v
369	F₂	Fluorine diatomic	¹Σ_g	D_∞h
370	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
371	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
372	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
373	ClF⁺	clorine monofluoride cation	²Π	C_∞v
374	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
375	BrF	Bromine monofluoride	¹Σ	C_∞v
376	Br₂	Bromine diatomic	¹Σ_g	D_∞h
377	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
378	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
379	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
380	HCF	Fluoromethylene	¹A^'	C_s
381	HCF	Fluoromethylene	³A^"	C_s
382	HSiF	fluorosilylene
383	HSiCl	Chlorosilylene
384	HSiBr	monobromosilylene
385	HOF	Hypofluorous acid	¹A^'	C_s
386	HOCl	hypochlorous acid	¹A^'	C_s
387	HOCl⁺	hypochlorous acid cation
388	F₂H⁺	Fluorine, protonated	¹A^'	C_s
389	ClFH⁺	Chlorine fluoride, F-protonated
390	FClH⁺	Chlorine fluoride, Cl-protonated
391	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
392	CH₂Br	bromomethyl radical
393	CH₂F	fluoromethyl radical	²A	C_s
394	CH₂F⁺	fluoromethyl cation
395	CH₂Cl⁺	chloromethyl cation
396	CH₂Cl	chloromethyl radical	²A^'	C_s
397	CH₂Cl	chloromethyl radical	²B₁	C_2v
398	NH₂Cl	chloramine	¹A^'	C_s
399	CH₃F⁺	methyl fluoride cation
400	CH₃F	Methyl fluoride	¹A₁	C_3v
401	CH₃Cl	Methyl chloride	¹A₁	C_3v
402	CH₃Cl⁺	Methyl chloride cation
403	SiH₃F	monofluorosilane	¹A₁	C_3v
404	SiH₃Cl	chlorosilane	¹A₁	C₁
405	CH₃Br	methyl bromide	¹A₁	C_3v
406	GeH₃F	monofluorogermane
407	GeH₃Cl	monochlorogermane
408	SiH₃Br	bromosilane	¹A₁	C_3v
409	NH₃Cl⁺	protonated monochloroammonia
410	CH₃ClH⁺	methyl chloride, protonated
411	NH₄Cl	Ammonium chloride
412	LiNe⁺	Lithium Neon cation
413	Ar₂	Argon diatomic	¹S_g	D_∞h
414	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
415	C₃	carbon trimer	¹Σ_g	D_∞h
416	C₃	carbon trimer	¹A₁	C_2v
417	SiC₂	Silicon dicarbide
418	C₃H₄	cyclopropene	¹A₁	C_2v
419	CH₂CCH₂	allene	¹A₁	D_2d
420	CH₃CCH	propyne	¹A^'	C_3v
421	C₃H₆	Cyclopropane	¹A₁^'	D_3h
422	CH₂CHCH₃	Propene	¹A^'	C_s
423	C₃H₇	n-Propyl radical	²A^"	C₁
424	C₃H₇⁺	cyclopropane, protonated
425	CH₃CHCH₃	Isopropyl radical	²A	C₂
426	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
427	C₃H₈	Propane	¹A₁	C_2v
428	Si₃H₈	trisilane
429	LiCN	lithium cyanide	¹Σ	C*V LiCN
430	KCN	Potassium cyanide	¹Σ	C_∞v
431	KCN	Potassium cyanide	¹Σ	C_∞v
432	KCN	Potassium cyanide	¹A^'	C_s
433	ZnCN	Zinc monocyanide	²Σ	C_∞v
434	ZnNC	Zinc isocyanide	²Σ	C_∞v
435	AlCN	Aluminum monocyanide
436	AlNC	Aluminum isocyanide
437	CNN	Diazocarbene
438	N₃	azide radical	²Π_g	D_∞h
439	N₃⁺	azide cation	³Σ_g	D_∞h
440	N₃⁺	azide cation	³Σ	C_∞v
441	HN₃	hydrogen azide	¹A^'	C_s
442	HN₃⁺	Hydrazoic acid cation
443	HNCNH	diiminomethane	¹A	C₂
444	HNNNH⁺	1,2-Triazadienium
445	NH₂NN⁺	hydrazoic acid, protonated
446	CH₃CN	Acetonitrile	¹A₁	C_3v
447	CH₃CN^-	acetonitrile anion	²E	C_3v
448	CH₃CN^-	acetonitrile anion	²A^'	C_s
449	CHNCH₂	2H-Azirine
450	CHNHCH	1H-Azirine
451	H₂CCNH	Ethenimine
452	H₂CNCH	methyleneaminomethylene
453	HCCNH₂	Ethynamine
454	HCNCH₂⁺	2H-Azirine cation
455	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
456	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
457	NH₂CNH⁺	cyanamide, cn protonated
458	NH₃CN⁺	cyanamide, amine protonated
459	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
460	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
461	CH₃CH₂NH₂	Ethylamine
462	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
463	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
464	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
465	Li₂O	dilithium oxide	¹Σ_g	D_∞h
466	Na₂O	disodium monoxide	¹Σ_g	Linear
467	Na₂O	disodium monoxide	¹A₁	C_2v
468	Na₂S	Sodium sulfide
469	Na₂S	Sodium sulfide
470	LiO₂	Lithium dioxide
471	NaO₂	Sodium superoxide
472	NCO	isocyanato radical	²Π	C_∞v
473	N₂O	Nitrous oxide	¹Σ	C_∞v
474	N₂O^-	Nitrous oxide anion	²A^'	C_s
475	CO₂	Carbon dioxide	¹Σ_g	D_∞h
476	OCS	Carbonyl sulfide	¹Σ	C_∞v
477	CS₂	Carbon disulfide	¹Σ_g	D_∞h
478	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
479	OCSe	Carbonyl selenide	¹Σ	C_∞v
480	SCSe	Carbon sulfide selenide
481	NO₂	Nitrogen dioxide	²A₁	C_2v
482	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
483	NSO	sulfinyl amidogen
484	SNO	Nitrogen oxide sulfide
485	O₃	Ozone	¹A₁	C_s
486	SO₂	Sulfur dioxide	¹A₁	C_2v
487	SSO	Disulfur monoxide	¹A^'	C_s
488	S₃	Sulfur trimer	¹A₁	C_2v
489	S₃	Sulfur trimer
490	SeO₂	Selenium dioxide	¹A₁	C_2v
491	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
492	HCCO	ketenyl radical	²Π	C_∞v
493	HCCO	ketenyl radical	²A^"	C_s
494	HCNO	fulminic acid	¹Σ	C_∞v
495	HNCS	Isothiocyanic acid
496	HSCN	thiocyanic acid	¹A^'	C_s
497	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
498	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
499	HOCO	Hydrocarboxyl radical	¹A^'	cis
500	HOCO	Hydrocarboxyl radical	¹A^'	trans

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_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

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Li^-

Lithium atom anion

¹S

K_h

Potassium atom

²S

K_h

LiH⁺

lithium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

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 cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

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 anion

²B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

CH₃

Methyl radical

²A₁

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

V⁺

Vanadium atom cation

⁵D

K_h

Arsenic atomic

⁴S

K_h

As^-

Arsenic anion

³P

K_h

As⁺

Arsenic cation

³P

K_h

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

NH₃

Ammonia

¹A₁

C_3v

NH₃^-

Ammonia anion

²A₁

C_3v

PH₃

Phosphine

¹A₁

C_3v

PH₃⁺

Phosphine cation

²A₁

C_3v

AsH₃

Arsine

¹A₁

C_3v

AsH₃⁺

Arsine cation

²A₁

C_3v

AsH₄⁺

Arsonium

NH₄

Ammonium radical

NH₄⁺

ammonium cation

¹A₁

T_d

PH₄

Phosphoranyl radical

PH₄⁺

phosphonium cation

Oxygen atom

³S

K_h

Sulfur atom

³P

K_h

Sulfur atom

S^-

Sulfur atom anion

²P

K_h

S⁺

Sulfur atom cation

⁴S

K_h

Selenium atom

³P

K_h

Se^-

Selenium atom anion

²P

K_h

Se⁺

Selenium atom cation

⁴S

K_h

Hydroxyl radical

²Π

C_∞v

OH^-

hydroxide anion

¹Σ

C_∞v

OH⁺

hydoxyl cation

³Σ

C_∞v

HS^-

mercapto anion

¹Σ

C_∞v

HS⁺

sulfur monohydride cation

³Σ

C_∞v

CrH

Chromium hydride

⁶Σ

C_∞v

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

HSe

Selenium monohydride

²Π

C_∞v

HSe^-

selenium monohydride anion

¹Σ

C_∞v

HSe⁺

selenium monohydride cation

³Σ

C_∞v

H₂O

Water

¹A₁

C_2v

100

H₂O^-

water anion

²A₁

C_2v

101

H₂O^-

water anion

²A^'

C_s

102

H₂O⁺

water cation

²B₁

C_2v

103

HDO

Water-d1

¹A₁

C_2v

104

H₂S

Hydrogen sulfide

¹A₁

C_2v

105

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

106

H₂Se

Hydrogen selenide

¹A₁

C_2v

107

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

108

H₃O⁺

hydronium cation

¹A₁

C_3v

109

H₃S⁺

Sulfonium cation

¹A₁

C_3v

110

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

111

Fluorine atom

²P

K_h

112

F^-

Fluorine atom anion

¹S

K_h

113

F⁺

Fluorine atom cation

³S

K_h

114

F⁺

Fluorine atom cation

¹D

K_h

115

Chlorine atom

²P

K_h

116

Cl^-

Chlorine atom anion

¹S

K_h

117

Cl⁺

Chlorine atom cation

³P

K_h

118

Cl⁺

Chlorine atom cation

¹D

K_h

119

Bromine atom

²P

K_h

120

Br^-

Bromine atom anion

¹S

K_h

121

Br⁺

Bromine atom cation

³P

K_h

122

Hydrogen fluoride

¹Σ

C_∞v

123

HF^-

hydrogen fluoride anion

²Σ

C_∞v

124

HF⁺

hydrogen fluoride cation

²Π

C_∞v

125

HCl

Hydrogen chloride

¹Σ

C_∞v

126

HCl^-

hydrogen chloride anion

²Σ

C_∞v

127

HCl⁺

hydrogen chloride cation

²Π

C_∞v

128

HBr

hydrogen bromide

¹Σ

C_∞v

129

HBr^-

hydrogen bromide anion

²Σ

C_∞v

130

HBr⁺

hydrogen bromide cation

²Π

C_∞v

131

HI⁺

Hydrogen iodide cation

132

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

133

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

134

H₂I⁺

Iodonium

135

Neon atom

136

Krypton atom

¹S

K_h

137

Kr⁺

Krypton cation

²P

K_h

138

HeLi⁺

Helium Lithium cation

139

ArH⁺

Argon hydride cation

¹Σ

C_∞v

140

KrH⁺

Protonated Krypton

¹Σ

C_∞v

141

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

142

NaLi

lithium sodium

¹Σ

C_∞v

143

Na₂

Sodium diatomic

¹Σ_g

D_∞h

144

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

145

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

146

NaK⁺

Sodium Potassium diatomic cation

147

BeMg

Beryllium Magnesium

¹Σ

C_∞v

148

LiAl

Lithium Aluminum

149

NaAl

Sodium aluminum

¹Σ

C_∞v

150

BAl

Boron Aluminum

³Σ

C_∞v

151

BGa

Boron Gallium

³Σ

C_∞v

152

AlGa

Aluminum Gallium

³Σ

C_∞v

153

AlGa

Aluminum Gallium

¹Σ

C_∞v

154

HBBH

Diborane(2)

³Σ_G

D_∞h

155

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

156

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

157

B₂H₆

Diborane

¹A_g

D_2h

158

B₂H₆⁺

Diborane cation

159

CaC

Calcium monocarbide

160

BSi

Boron silicide

⁴Σ

C_∞v

161

BSi

Boron silicide

²Σ

C_∞v

162

GeC

Germanium monocarbide

¹Σ

C_∞v

163

SiGe

Silicon Germanium

164

C₂H

Ethynyl radical

²Σ

C_∞v

165

C₂H^-

Ethynyl anion

¹Σ

C_∞v

166

C₂H₂

Acetylene

¹Σ_g

D_∞h

167

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

168

C₂H₂⁺

acetylene cation

169

H₂CC^-

vinylidene anion

170

HCCH^-

acetylene anion

171

HCCH^-

acetylene anion

172

Si₂H₂

disilyne

173

Si₂H₂

disilyne

174

Si₂H₂

disilyne

175

Si₂H₂

disilyne

176

CH₃Li

methyl lithium

¹A₁

C_3v

177

CH₂BH

methyleneborane

¹A₁

C_2v

178

C₂H₃

vinyl

²A^'

C_s

179

C₂H₃^-

vinyl anion

¹A^'

C_s

180

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

181

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

182

C₂H₄

Ethylene

¹A_g

D_2h

183

C₂H₄⁺

Ethylene cation

²B₃

D₂

184

Si₂H₄

Disilene

185

Si₂H₄

Disilene

186

Si₂H₄

Disilene

187

CH₃BH₂

methylborane

¹A^'

C_s

188

C₂H₅

Ethyl radical

²A^'

C_s

189

C₂H₆

Ethane

¹A_1g

D_3d

190

Si₂H₆

disilane

¹E_u

D_3d

191

LiN

Lithium Nitride

³Σ

C_∞v

192

LiP

Lithium monophosphide

193

LiP

Lithium monophosphide

194

MgN

Magnesium Nitride

195

MgN

Magnesium Nitride

196

Boron monophosphide

³Π

C_∞v

197

Boron monophosphide

¹Σ

C_∞v

198

GaP

Gallium monophosphide

³Σ

C_∞v

199

GaP

Gallium monophosphide

¹Σ

C_∞v

200

GaAs

Gallium arsenide

³Π

201

GaAs

Gallium arsenide

¹Σ

202

Cyano radical

²Σ

C_∞v

203

SiP

Silicon monophosphide

²Π

C_∞v

204

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

205

N₂

Nitrogen diatomic

206

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

207

Phosphorus mononitride

¹Σ

C_∞v

208

HCN

Hydrogen cyanide

¹Σ

C_∞v

209

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

210

HNC⁺

hydrogen isocyanide cation

211

HCP⁺

Phosphaethyne cation

212

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

213

LiNH₂

lithium amide

214

HBNH

Boranimine

¹Σ

C_∞v

215

H₂NN

Isodiazene

216

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

217

CH₂NH

Methanimine

¹A^'

C_s

218

CH₂NH⁺

Methanimine cation

219

CHNH₂

aminomethylene

220

CHNH₂⁺

Aminocarbene cation

221

BH₂NH₂

Boranamine

222

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

223

N₂H₄

Hydrazine

¹A

C₂

224

CH₃NH₂

methyl amine

¹A^'

C_s

225

SiH₃NH₂

Silane, amino

226

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

227

BH₃PH₃

borane phosphine

228

BH₃NH₃

borane ammonia

¹A₁

C_3v

229

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

230

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

231

N₂H₇⁺

ammonia ammonium dimer

232

LiSe

Lithium monoselenide

233

CaO

Calcium monoxide

¹Σ

C_∞v

234

CaS

Calcium sulfide

¹Σ

C_∞v

235

boron monoxide

²Σ

C_∞v

236

GaO

Gallium monoxide

²Σ

C_∞v

237

GaS

Gallium monosulfide

238

Carbon monoxide

¹Σ

C_∞v

239

CO^-

carbon monoxide anion

²Π

C_∞v

240

CO⁺

carbon monoxide cation

²Σ

C_∞v

241

SiO

Silicon monoxide

¹Σ

C_∞v

242

SiS

silicon monosulfide

¹Σ

C_∞v

243

CSe

Carbon monoselenide

¹Σ

C_∞v

244

GeO

Germanium monoxide

¹Σ

C_∞v

245

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

246

GeS

Germanium monosulfide

¹Σ

C_∞v

247

SiSe

Silicon Monoselenide

248

SiSe⁺

Silicon Monoselenide cation

249

GeSe

Germanium monoselenide

250

Nitric oxide

²Π

C_∞v

251

NO^-

nitric oxide anion

³Σ

C_∞v

252

NO⁺

nitric oxide cation

¹Σ

C_∞v

253

Mononitrogen monosulfide

²Π

C_∞v

254

Phosphorus monoxide

²Π

C_∞v

255

phosphorus sulfide

²Σ

C_∞v

256

NSe

Nitrogen monoselenide

²Π

C_∞v

257

AsS

Arsenic monosulfide

²Π

C_∞v

258

PSe

Phosphorus monoselenide

²Π

C_∞v

259

AsSe

Arsenic monoselenide

²Π

C_∞v

260

O₂

Oxygen diatomic

³Σ_g

D_∞h

261

O₂^-

oxygen diatomic anion

²Π

D_∞h

262

O₂^--

dioxygen dianion

263

Sulfur monoxide

³Σ

C_∞v

264

Sulfur monoxide

¹Σ

C_∞v

265

SO⁺

sulfur monoxide cation

²Π

C_∞v

266

S₂

Sulfur diatomic

³Σ_g

D_∞h

267

SeO

Selenium monoxide

³Σ

C_∞v

268

Se₂

Selenium diatomic

³Σ_g

D_∞h

269

LiOH

lithium hydroxide

¹Σ

C_∞v

270

KOH

Potassium hydroxide

¹Σ

C_∞v

271

BeOH

beryllium monohydroxide

²A^'

C_s

272

HBO

Boron hydride oxide

¹Σ

C_∞v

273

HBS

hydrogen boron sulfide

¹Σ

C_∞v

274

COH

Hydroxymethylidyne

275

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

276

HCO

Formyl radical

²A^'

C_s

277

HCO^-

formyl anion

¹A^'

C_s

278

HCO⁺

Formyl cation

¹Σ

C_∞v

279

HNO

Nitrosyl hydride

¹A^'

C_s

280

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

281

NOH

Hydroxyimidogen

³A^"

C_s

282

NOH⁺

O-protonated nitric oxide

²A^'

C_s

283

HO₂⁺

Hydroperoxy cation

³A^"

C_s

284

HSO⁺

Sulfur Monoxide, S-protonated

285

SOH

Sulfur Hydroxide

286

SOH⁺

Sulfur Monoxide, protonated

287

H₂CO

Formaldehyde

¹A₁

C_2v

288

H₂CO^-

formaldehyde anion

²A^'

C_s

289

H₂CO^-

formaldehyde anion

290

H₂CO⁺

formaldehyde cation

²B₂

C_2v

291

H₂CS

Thioformaldehyde

¹A₁

C_2v

292

H₂CS^-

thioformaldehyde anion

293

H₂CS^-

thioformaldehyde anion

294

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

295

H₂CSe

Selenoformaldehyde

296

H₂NO

nitroxide

²B₁

C_2v

297

H₂NO

nitroxide

²A^'

C_s

298

H₂O₂

Hydrogen peroxide

¹A

C₂

299

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

300

H₂OO

water oxide

301

HOSH

hydrogen thioperoxide

302

H₂S₂

Disulfane

¹A

C₂

303

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

304

H₂Se₂

hydrogen diselenide

305

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

306

CH₃O^-

methoxy anion

¹A₁

C_3v

307

CH₃O⁺

Methoxy cation

³A₁

C_3v

308

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

309

NH₂OH

hydroxylamine

¹A^'

C_s

310

NH₂OH⁺

Hydroxylamine cation

311

NH₂SH

Thiohydroxylamine

312

NH₂SH

Thiohydroxylamine

313

NH₃S

sulfidoazane

314

CH₃OH

Methyl alcohol

¹A^'

C_s

315

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

316

CH₃SH

Methanethiol

¹A^'

C_s

317

CH₃SH⁺

Methanethiol cation

²A^"

C_s

318

SiH₃OH

silanol

319

NH₂OH₂⁺

protonated hydroxylamine

320

NH₃OH⁺

N-protonated hydroxylamine

321

H₂OH₂O

water dimer

¹A^'

C_s

322

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

323

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

324

LiF

lithium fluoride

¹Σ

C_∞v

325

LiCl

lithium chloride

¹Σ

C_∞v

326

NaF⁺

sodium fluoride cation

²Σ

C_∞v

327

LiBr

Lithium Bromide

¹Σ

C_∞v

328

LiI

Lithium Iodide

329

NaI

Sodium Iodide

330

LiF⁺

lithium fluoride cation

²Π

C_∞v

331

TiCl

Titanium Monochloride

⁴Σ

C_∞v

332

ZnF

Zinc monofluoride

²Σ

C_∞v

333

CaBr

Calcium monobromide

334

Boron monofluoride

¹Σ

C_∞v

335

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

336

GaF

Gallium monofluoride

¹Σ

C_∞v

337

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

338

AlBr

Aluminum monobromide

339

GaCl

Gallium monochloride

¹Σ_G

C_∞v

340

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

341

GaBr

Gallium monobromide

342

Fluoromethylidyne

²Π

C_∞v

343

SiF

silicon monofluoride

²Π

C_∞v

344

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

345

SiCl

Clorosilylidyne

²Π

C_∞v

346

CBr

Carbon monobromide

²Π

C_∞v

347

GeF

Germanium monofluoride

²Π

C_∞v

348

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

349

GeCl

Germanium monochloride

²Π

C_∞v

350

GeCl⁺

Germanium monochloride cation

351

SiBr

Silicon monobromide

²Π

C_∞v

352

SiBr⁺

Silicon monobromide cation

353

NCl

nitrogen monochloride

³Σ

C_∞v

354

AsCl

Arsenic monochloride

³Σ

C_∞v

355

PBr

Phosphorus monobromide

356

Oxygen monofluoride

²Π

C_∞v

357

ClO

Monochlorine monoxide

²Π

C_∞v

358

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

359

Monosulfur monofluoride

²Π

C_∞v

360

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

361

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

362

BrO

Bromine monoxide

²Π

C_∞v

363

BrO⁺

Bromine monoxide cation

364

SBr

Sulfur monobromide radical

365

SBr⁺

Sulfur monobromide cation

366

SeCl

Selenium monochloride

²Π

C_∞v

367

SeBr

Selenium monobromide

368

BrCl

Bromine monochloride

¹Σ

C_∞v

369

F₂

Fluorine diatomic

¹Σ_g

D_∞h

370

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

371

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

372

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

373

ClF⁺

clorine monofluoride cation

²Π

C_∞v

374

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

375

BrF

Bromine monofluoride

¹Σ

C_∞v

376

Br₂

Bromine diatomic

¹Σ_g

D_∞h

377

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

378

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

379

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

380

HCF

Fluoromethylene

¹A^'

C_s

381

HCF

Fluoromethylene

³A^"

C_s

382

HSiF

fluorosilylene

383

HSiCl

Chlorosilylene

384

HSiBr

monobromosilylene

385

HOF

Hypofluorous acid

¹A^'

C_s

386

HOCl

hypochlorous acid

¹A^'

C_s

387

HOCl⁺

hypochlorous acid cation

388

F₂H⁺

Fluorine, protonated

¹A^'

C_s

389

ClFH⁺

Chlorine fluoride, F-protonated

390

FClH⁺

Chlorine fluoride, Cl-protonated

391

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

392

CH₂Br

bromomethyl radical

393

CH₂F

fluoromethyl radical

²A

C_s

394

CH₂F⁺

fluoromethyl cation

395

CH₂Cl⁺

chloromethyl cation

396

CH₂Cl

chloromethyl radical

²A^'

C_s

397

CH₂Cl

chloromethyl radical

²B₁

C_2v

398

NH₂Cl

chloramine

¹A^'

C_s

399

CH₃F⁺

methyl fluoride cation

400

CH₃F

Methyl fluoride

¹A₁

C_3v

401

CH₃Cl

Methyl chloride

¹A₁

C_3v

402

CH₃Cl⁺

Methyl chloride cation

403

SiH₃F

monofluorosilane

¹A₁

C_3v

404

SiH₃Cl

chlorosilane

¹A₁

C₁

405

CH₃Br

methyl bromide

¹A₁

C_3v

406

GeH₃F

monofluorogermane

407

GeH₃Cl

monochlorogermane

408

SiH₃Br

bromosilane

¹A₁

C_3v

409

NH₃Cl⁺

protonated monochloroammonia

410

CH₃ClH⁺

methyl chloride, protonated

411

NH₄Cl

Ammonium chloride

412

LiNe⁺

Lithium Neon cation

413

Ar₂

Argon diatomic

¹S_g

D_∞h

414

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

415

C₃

carbon trimer

¹Σ_g

D_∞h

416

C₃

carbon trimer

¹A₁

C_2v

417

SiC₂

Silicon dicarbide

418

C₃H₄

cyclopropene

¹A₁

C_2v

419

CH₂CCH₂

allene

¹A₁

D_2d

420

CH₃CCH

propyne

¹A^'

C_3v

421

C₃H₆

Cyclopropane

¹A₁^'

D_3h

422

CH₂CHCH₃

Propene

¹A^'

C_s

423

C₃H₇

n-Propyl radical

²A^"

C₁

424

C₃H₇⁺

cyclopropane, protonated

425

CH₃CHCH₃

Isopropyl radical

²A

C₂

426

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

427

C₃H₈

Propane

¹A₁

C_2v

428

Si₃H₈

trisilane

429

LiCN

lithium cyanide

¹Σ

C*V LiCN

430

KCN

Potassium cyanide

¹Σ

C_∞v

431

KCN

Potassium cyanide

¹Σ

C_∞v

432

KCN

Potassium cyanide

¹A^'

C_s

433

ZnCN

Zinc monocyanide

²Σ

C_∞v

434

ZnNC

Zinc isocyanide

²Σ

C_∞v

435

AlCN

Aluminum monocyanide

436

AlNC

Aluminum isocyanide

437

CNN

Diazocarbene

438

N₃

azide radical

²Π_g

D_∞h

439

N₃⁺

azide cation

³Σ_g

D_∞h

440

N₃⁺

azide cation

³Σ

C_∞v

441

HN₃

hydrogen azide

¹A^'

C_s

442

HN₃⁺

Hydrazoic acid cation

443

HNCNH

diiminomethane

¹A

C₂

444

HNNNH⁺

1,2-Triazadienium

445

NH₂NN⁺

hydrazoic acid, protonated

446

CH₃CN

Acetonitrile

¹A₁

C_3v

447

CH₃CN^-

acetonitrile anion

²E

C_3v

448

CH₃CN^-

acetonitrile anion

²A^'

C_s

449

CHNCH₂

2H-Azirine

450

CHNHCH

1H-Azirine

451

H₂CCNH

Ethenimine

452

H₂CNCH

methyleneaminomethylene

453

HCCNH₂

Ethynamine

454

HCNCH₂⁺

2H-Azirine cation

455

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

456

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

457

NH₂CNH⁺

cyanamide, cn protonated

458

NH₃CN⁺

cyanamide, amine protonated

459

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

460

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

461

CH₃CH₂NH₂

Ethylamine

462

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

463

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

464

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

465

Li₂O

dilithium oxide

¹Σ_g

D_∞h

466

Na₂O

disodium monoxide

¹Σ_g

Linear

467

Na₂O

disodium monoxide

¹A₁

C_2v

468

Na₂S

Sodium sulfide

469

Na₂S

Sodium sulfide

470

LiO₂

Lithium dioxide

471

NaO₂

Sodium superoxide

472

NCO

isocyanato radical

²Π

C_∞v

473

N₂O

Nitrous oxide

¹Σ

C_∞v

474

N₂O^-

Nitrous oxide anion

²A^'

C_s

475

CO₂

Carbon dioxide

¹Σ_g

D_∞h

476

OCS

Carbonyl sulfide

¹Σ

C_∞v

477

CS₂

Carbon disulfide

¹Σ_g

D_∞h

478

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

479

OCSe

Carbonyl selenide

¹Σ

C_∞v

480

SCSe

Carbon sulfide selenide

481

NO₂

Nitrogen dioxide

²A₁

C_2v

482

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

483

NSO

sulfinyl amidogen

484

SNO

Nitrogen oxide sulfide

485

O₃

Ozone

¹A₁

C_s

486

SO₂

Sulfur dioxide

¹A₁

C_2v

487

SSO

Disulfur monoxide

¹A^'

C_s

488

S₃

Sulfur trimer

¹A₁

C_2v

489

S₃

Sulfur trimer

490

SeO₂

Selenium dioxide

¹A₁

C_2v

491

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

492

HCCO

ketenyl radical

²Π

C_∞v

493

HCCO

ketenyl radical

²A^"

C_s

494

HCNO

fulminic acid

¹Σ

C_∞v

495

HNCS

Isothiocyanic acid

496

HSCN

thiocyanic acid

¹A^'

C_s

497

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

498

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

499

HOCO

Hydrocarboxyl radical

¹A^'

cis

500

HOCO

Hydrocarboxyl radical

¹A^'

trans

501

O₃H⁺

protonated ozone

¹A^'

C_s

502

O₃H⁺

protonated ozone

503

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

504

C₂H₂O

Oxirene

¹A₁

C_2v

505

CH₂CO

Ketene

¹A₁

C_2v

506

CH₂CS

Thioketene

507

Be(OH)₂

Beryllium hydroxide

508

Be(OH)₂

Beryllium hydroxide

509

H₂COO

Dioxymethyl radical

²A^'

C_s

510

H₂COO⁺

dioxymethyl cation

²A^'

C_s

511

HCOOH

Formic acid

¹A^'

C_s

512

HCOOH

Formic acid

513

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

514

BH₃CO

Borane carbonyl

¹A₁

C_3v

515

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

516

CH₂COH⁺

ketene, protonated

517

CH₂NOH

formaldoxime

¹A^'

C_s

518

CH₃NO

nitrosomethane

¹A^'

C_s

519

CNOH₃

1,2-oxaziridine

¹A

C₁

520

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

521

CHSNH₂

thioformamide

522

NHCHSH

Methanimidothioic acid

523

C₂H₄O

Ethylene oxide

¹A₁

C_2v

524

C₂H₄O⁺

ethylene oxide cation

525

CH₃CHO

Acetaldehyde

¹A^'

C_s

526

CH₃CHO⁺

acetaldehyde cation

527

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

528

C₂H₄S

Thiirane

¹A₁

C_2v

529

CH₂CHSH

Ethenethiol

530

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

531

NH₂CHOH⁺

Formamide, O-protonated

532

CH₃SSH

Hydrogen methyl disulfide

533

HSCH₂SH

Methanedithiol

534

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

535

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

536

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

537

NH₂CH₂OH

aminomethanol

538

CH₃CH₂OH

Ethanol

¹A^'

C_s

539

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

540

CH₃CH₂SH

ethanethiol

¹A^'

C_s

541

CH₃CH₂SH

ethanethiol

¹A

C₁

542

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

543

CH₃SCH₃⁺

dimethyl sulfide cation

544

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

545

CNF

iso cyanogen fluoride

¹Σ

C_∞v

546

BrCN

Cyanogen bromide

¹Σ

C_∞v

547

ICN

Cyanogen iodide

¹Σ

C_∞v

548

FBO

Boron monofluoride monoxide

549

BeBr₂

Beryllium bromide

550

CaBr₂

Calcium dibromide

551

BF₂

Boron difluoride radical

²A₁

C_2v

552

FNO

Nitrosyl fluoride

¹A^'

C_s

553

ClNO

Nitrosyl chloride

¹A^'

C_s

554

FNS

Thionitrosyl fluoride

¹A^'

C_s

555

FSN

Thiazyl fluoride

¹A^'

C_s

556

OPCl

Phosphorus oxychloride

557

CF₂

Difluoromethylene

¹A₁

D_∞h

558

CFCl

chlorofluoromethylene

¹A^'

C_s

559

SiF₂

Silicon difluoride

¹A₁

C_2v

560

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

561

GeCl₂

Germanium dichloride

¹A₁

C_2v

562

CBr₂

dibromomethylene

¹A₁

C_2v

563

CBr₂

dibromomethylene

³B₁

C_2v

564

FOO⁺

Fluorine dioxide cation

565

OClO

Chlorine dioxide

²B₁

D_∞h

566

OClO^-

Chlorine dioxide anion

¹A^'

C_s

567

ClSO

Sulfur chloride oxide

²A^"

C_s

568

BrOO

Bromine dioxide

569

OBrO

Bromine dioxide radical

²B₁

C_2v

570

PF₂

Phosphorus difluoride

571

PF₂⁺

Phosphorus difluoride cation

572

FClO

chlorosyl fluoride

¹A^'

C_s

573

ClOF

Chlorine hypofluorite

¹A^'

C_s

574

SF₂

sulfur difluoride

¹A₁

C_2v

575

SeF₂

Selenium difluoride

576

SeCl₂

Selenium Dichloride

577

SBr₂

Sulfur dibromide

578

SeBr₂

Selenium dibromide

579

Br₃^-

tribromide anion

580

SFCl

Sulfur chloride fluoride

581

HCCF

Fluoroacetylene

¹Σ

C_∞v

582

HCCBr

bromoacetylene

¹Σ

C_∞v

583

CHCl₂

dichloromethyl radical

²B₁

C_2v

584

CHCl₂

dichloromethyl radical

²A^'

C_s

585

CHF₂

difluoromethyl radical

²A

C_s

586

CHF₂⁺

difluoromethyl cation

587

CHFCl

Chlorofluoromethyl radical

588

CHFCl⁺

Chlorofluoromethyl cation

589

CHCl₂⁺

dichloromethyl cation

590

CHBr₂

dibromomethyl radical

591

NHF₂

difluoramine

592

NHCl₂

dichloroamine

593

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

594

SiH₂F₂

difluorosilane

595

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

596

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

597

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

598

CH₂FI

fluoroiodomethane

599

CH₂Br₂

dibromomethane

¹A₁

C_2v

600

CH₂I₂

Diiodomethane

601

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

602

CH₃MgBr

Methyl Magnesium Bromide

603

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

604

CH₂FOH

fluoromethanol

605

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

606

CHClCH₃

1-chloroethyl radical

²A

C₁

607

C₂H₅Br

Ethyl bromide

¹A^'

C_s

608

C₂H₅I

Ethyl iodide

609

C₄

Carbon tetramer

³Σ_g

D_∞h

610

C₄

Carbon tetramer

611

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

612

C₄H₄

Tetrahedrane

613

C₄H₆

1-Methylcyclopropene

¹A

C₁

614

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

615

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

616

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

617

C₂N₂

Cyanogen

¹Σ_g

D_∞h

618

As₄

Arsenic tetramer

¹A₁

T_d

619

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

620

H₂CNCN

cyanamide, methylene

621

HNCCNH

Ethenediimine

622

CH₃N₃

methyl azide

¹A^'

C_s

623

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

624

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

625

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

626

C₂H₅CN

ethyl cyanide

¹A^'

C_s

627

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

628

H₂NCHCHNH₂

diaminoethylene

629

CH₇N₃

triaminomethane

630

C₄H₈

cyclobutane

¹A₁

D_2d

631

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

632

N(SiH₃)₃

trisilylamine

633

(CH₃)₃NH⁺

protonated trimethyl amine

634

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

635

K₂O₂

dipotassium dioxide

636

C₃O

Tricarbon monoxide

¹Σ

C_∞v

637

ONNO

NO dimer

¹A_g

trans C2H

638

ONNO

NO dimer

¹A₁

cis C2V

639

S₂N₂

Disulfur dinitride

¹A_G

D_2h

640

CS₃^--

Carbonotrithioate

641

NO₃^-

nitrate anion

¹A₁^'

D_3h

642

SO₃

Sulfur trioxide

¹A₁^'

D_3h

643

SO₃^--

Sulfate dianion

644

S₄

Sulfur tetramer

645

S₄

Sulfur tetramer

646

S₄

Sulfur tetramer

647

HNO₃

Nitric acid

¹A^'

C_s

648

NH₂NO₂

nitramide

¹A^'

C_s

649

C₃H₂O

Propadienal

650

C₃H₂O

Propadienal

651

C₂H₂O₂

Ethanedial

¹A_g

C_2h

652

C₂H₃NO

Nitrosoethylene

653

CH₃NCO

methylisocyante

654

HOCH₂CN

cyanomethanol

655

CH₃NO₂

Methane, nitro-

¹A^'

C_s

656

H₃AlO₃

Aluminum hydroxide

657

CH₂CHCHO

Acrolein

¹A^'

C_s

658

CH₂CHCHO

Acrolein

659

NH₂CONH₂

Urea

¹A₁

C_2v

660

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

661

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

662

CH₂C(OH)NH₂

1-amino vinyl alchohol

663

CH₃C(OH)=NH

Ethaninidic acid

664

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

665

HCONHCH₃

N-methylformamide

¹A^'

CS cis

666

HCONHCH₃

N-methylformamide

¹A^'

CS trans

667

CH₃CSNH₂

Ethanethioamide

668

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

669

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

670

C₃H₅OH

Cyclopropanol

¹A

C₁

671

C₃H₆O

Acetone enol

¹A^'

C_s

672

CH₃CH₂CHO

Propanal

¹A^'

C_s

673

CH₃COCH₃

Acetone

¹A₁

C_2v

674

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

675

C₃H₇OH

1-Propanol

676

Li₂F₂

Lithium fluoride dimer

677

FNO₂

Nitryl fluoride

¹A₁

C_2v

678

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

679

ClONO

chlorine nitrite

¹A^'

CS cis

680

CF₂O

Carbonic difluoride

¹A₁

C_2v

681

CF₂O⁺

Carbonic difluoride cation

682

BF₃⁺

boron trifluoride cation

683

BClF₂

Chlorodifluoroborane

684

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

685

BCl₃⁺

Boron Trichloride cation

686

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

687

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

688

CF₂Cl

difluorochloromethyl radical

689

SiF₃

Silicon trifluoride radical

²A₁

C_3v

690

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

691

CFCl₂

dichlorofluoromethyl radical

692

CBr₃

tribromomethyl radical

693

ClO₂F

Chloryl fluoride

¹A^'

C_s

694

ClOOCl

Dichlorine dioxide

¹A

C₂

695

SSCl₂

Thiothionyl chloride

696

NF₃

Nitrogen trifluoride

¹A₁

C_3v

697

NCl₃

nitrogen trichloride

¹A₁

C_3v

698

AsCl₃

Arsenous trichloride

¹A₁

C_3v

699

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

700

NI₃

Nitrogen triiodide

701

PI₃

Phosphorus triiodide

702

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

703

ClF₃

Chlorine trifluoride

¹A₁

C_2v

704

HClO₃

Chloric Acid

¹A^'

C_s

705

HClO₃

Chloric Acid

¹A

C₁

706

CHF₃

Methane, trifluoro-

¹A₁

C_3v

707

SiHF₃

trifluorosilane

708

CHCl₃

Chloroform

¹A₁

C_3v

709

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

710

CHFClBr

fluorochlorobromomethane

¹A

C₁

711

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

712

CHBr₂F

dibromofluoromethane

713

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

714

AsF₃H⁺

Arsenic trifluoride, protonated

715

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

716

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

717

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

718

CHBrCHBr

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

719

CHBrCHBr

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

720

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

721

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

722

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

723

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

724

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

725

CH₂BrCH₂Cl

1-bromo-2-chloroethane

726

CH₂BrCH₂Cl

1-bromo-2-chloroethane

727

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

728

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

729

CH₂CHCH₂F

Allyl Fluoride

730

CH₂CHCH₂F

Allyl Fluoride

731

CH₃CHCHF

trans-1-Fluoro-1-propene

732

CH₂FCH₂OH

2-fluoroethanol

733

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

734

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

735

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

736

CH₂FCH₂CH₃

1-Fluoropropane

737

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

738

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

739

B₅H₉

pentaborane9

740

C₅H₄

pentatetraene

741

C₅H₆

Propellane

¹A₁

D_3h

742

C₅H₈

Bicyclo[1.1.1]pentane

743

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

744

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

745

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

746

C₄H₅N

Pyrrole

¹A₁

C_2v

747

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

748

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

749

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

750

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

751

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

752

B₂O₃

diboron trioxide

753

B₂O₃

diboron trioxide

754

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

755

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

756

CHOOCHO

diformyl ether

757

C₃H₃NO

Isoxazole

¹A^'

C_s

758

C₃H₃NS

Thiazole

759

C₄H₄O

Furan

¹A₁

C₂

760

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

761

C₄H₄Se

selenophene

762

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

763

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

764

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

765

CH₂CHSCHCH₂

Divinyl sulfide

766

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

767

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

768

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

769

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

770

C₄H₁₀O

Methyl propyl ether

¹A

C₁

771

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

772

C₄H₉SH

1-Butanethiol

773

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

774

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

775

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

776

GeF₄

Germanium tetrafluoride

¹A₁

T_d

777

CCl₄

Carbon tetrachloride

¹A₁

T_d

778

CBrCl₂F

bromodichlorofluoromethane

779

CBr₂ClF

dibromochlorofluoromethane

780

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

781

CCl₃I

trichloroiodomethane

782

CFBr₃

fluorotribromomethane

¹A₁

C_3v

783

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

784

CBr₄

Carbon tetrabromide

¹A₁

T_d

785

SiBr₄

Silicon tetrabromide

¹A₁

T_d

786

GeBr₄

Germanium tetrabromide

787

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

788

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

789

SeF₄

Selenium tetrafluoride

790

SCl₄

Sulfur tetrachloride

791

CH₂ClCCCl

1,3-dichloropropyne

792

CHCl₂CCH

3,3-dichloropropyne

793

CHCl₂CHO

dichloroacetaldehyde

794

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

795

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

796

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

797

CH₂FCH₂CH₂F

1,3-difluoropropane

798

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

799

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

800

C₂H₂N₂O

Furazan

801

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

802

C₆H₆

Prismane

803

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

804

C₆H₆

Benzene

¹A_1g

D_6h

805

C₆H₆

Benzvalene

¹A₁

C_2v

806

C₆H₆

Dewar Benzene

807

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

808

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

809

C₆H₁₀

3-Hexyne

¹A₁

C_2v

810

N₃P₃

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

811

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

812

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

813

C₃H₂O₃

vinylene carbonate

814

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

815

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

816

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

817

C₅H₆O

2H-Pyran

818

C₅H₆O

Pentadienal

819

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

820

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

821

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

822

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

823

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

824

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

825

C₄F₂

difluorobutadiyne

826

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

827

C₂ClF₃

Ethene, chlorotrifluoro-

828

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

829

CFClCClF

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

¹A_G

C_2h

830

CFClCFCl

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

¹A₁

C_2v

831

C₂Br₄

tetrabromoethene

832

SiF₅^-

silicon pentafluoride anion

833

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

834

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

835

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

836

IF₅

pentafluoroiodine

837

CHFClCHClF

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

¹A_G

C_i

838

CHFClCHFCl

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

¹A

C₂

839

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

840

CHCl₂CHCl₂

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

841

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

842

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

843

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

844

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

845

C₄H₈O₂

Butanoic acid

¹A

C₁

846

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

847

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

848

CH(CN)₃

tricyanomethane

849

HN=C=C(CN)₂

Dicyanoketenimine

850

C₅H₄O₂

furfural

¹A^'

OCCO cis

851

C₅H₄O₂

furfural

¹A^'

OCCO trans

852

C₇H₁₀

Norbornene

853

C₆H₁₂O

Oxepane

854

F₂CCCF₂

tetrafluoroallene

855

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

856

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

857

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

858

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

859

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

860

C₈H₈

cubane

¹A_1G

O_h

861

S₄N₄

Tetrasulfur tetranitride

862

C₆H₅CHO

benzaldehyde

¹A^'

C_s

863

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

864

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

865

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

866

C₆H₄Cl₂

1,4-dichlorobenzene

867

C₆H₅NO

nitrosobenzene

¹A^'

C_s

868

C₉H₂₀

Nonane

¹A₁

C_2v

869

C₃F₆

hexafluoropropene

870

C₈H₁₈O

1-Octanol

871

C₁₀H₈

naphthalene

¹A_g

D_2h

872

C₁₀H₁₀

bullvalene

873

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

874

C₁₂H₈

biphenylene

¹A_g

D_2h

875

S₂F₁₀

disulphur decafluoride

876

C₁₃H₁₀

Fluorene

877

C₁₄H₁₄

Bibenzyl

¹A

C₂

878

C₆H₅COC₆H₅

benzophenone

¹A

C₂

879

C₁₉H₁₆

Triphenylmethane

¹A

C₃

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	H₂	Hydrogen diatomic	h2
7	HD	Deuterium hydride	hd
8	H₃⁺	hydrogen trimer cation	h3+
9	He^-	Helium atom anion	he-
10	HeH	Helium hydride	heh
11	Li	Lithium atom	li
12	Li⁺	Lithium atom cation	li+
13	Na	Sodium atom	na
14	Na^-	Sodium atom anion	na-
15	Na⁺	Sodium atom cation	na+
16	K^-	Potassium atom anion	k-
17	K⁺	Potassium atom cation	k+
18	Cu	Copper atom	cu
19	Cu^-	Copper atom anion	cu-
20	Cu⁺	Copper atom cation	cu+
21	LiH	Lithium Hydride	lih
22	LiH^-	lithium hydride anion	lih-
23	NaH	sodium hydride	nah
24	NaH^-	sodium hydride anion	nah-
25	NaH⁺	sodium hydride cation	nah+
26	KH⁺	Potassium hydrogen cation	kh+
27	CuH	Copper monohydride	cuh
28	Be	Beryllium atom	be
29	Be^-	Beryllium atom anion	be-
30	Be⁺	Beryllium atom cation	be+
31	Mg	Magnesium atom	mg
32	Mg^-	Magnesium atom anion	mg-
33	Mg⁺	Magnesium atom cation	mg+
34	Ca	Calcium atom	ca
35	Ca^-	Calcium atom anion	ca-
36	Ca⁺	Calcium atom cation	ca+
37	Zn	Zinc atom	zn
38	Zn^-	Zinc atom anion	zn-
39	Zn⁺	Zinc atom cation	zn+
40	BeH	beryllium monohydride	beh
41	BeH^-	berylium monohydride anion	beh-
42	BeH⁺	beryllium monohydride cation	beh+
43	MgH^-	magnesium monohydride anion	mgh-
44	MgH⁺	magnesium monohydride cation	mgh+
45	CaH	Calcium monohydride	cah
46	CaH⁺	Calcium monohydride cation	cah+
47	TiH	Titanium monohydride	tih
48	ZnH	Zinc monohydride	znh
49	BeH₂	beryllium dihydride	beh2
50	CaH₂	Calcium Hydride	cah2
51	ZnH₂	Zinc hydride	znh2
52	B	Boron atom	b
53	B^-	Boron atom anion	b-
54	B⁺	Boron atom cation	b+
55	Sc	Scandium atom	sc
56	Sc⁺	Scandium cation	sc+
57	BH^-	boron monohydride anion	bh-
58	BH⁺	boron monohydride cation	bh+
59	AlH	aluminum monohydride	alh
60	AlH^-	aluminum monohydride anion	alh-
61	AlH⁺	aluminum monohydride cation	alh+
62	ScH	Scandium monohydride	sch
63	BH₂	boron dihydride	bh2
64	BH₂^-	boron dihydride anion	bh2-
65	BH₂⁺	Boron dihydride cation	bh2+
66	AlH₂	aluminum dihydride	alh2
67	AlH₂^-	aluminum dihydride anion	alh2-
68	AlH₂⁺	aluminum dihydride cation	alh2+
69	BH₃	boron trihydride	bh3
70	BH₃^-	boron trihydride anion	bh3-
71	AlH₃⁺	aluminum trihydride cation	alh3+
72	ScH₃	Scandium trihydride	sch3
73	GaH₃	Gallium trihydride	gah3
74	AlH₄^-	Aluminum tetrahydride anion	alh4-
75	C^-	Carbon atom anion	c-
76	C⁺	Carbon atom cation	c+
77	Si	Silicon atom	si
78	Si⁺	Silicon atom cation	si+
79	Ti	Titanium atom	ti
80	Ti^-	Titanium atom anion	ti-
81	Ti⁺	Titanium atom cation	ti+
82	Sn	Tin atom	sn
83	Sn⁺	Tin cation	sn+
84	CH^-	methylidyne anion	ch-
85	CH⁺	Methylidyne cation	ch+
86	SiH^-	silicon monohydride anion	sih-
87	CH₂	Methylene	ch2
88	CH₂⁺	methylene cation	ch2+
89	SiH₂	silicon dihydride	sih2
90	SiH₂^-	silicon dihydride anion	sih2-
91	SiH₂⁺	silicon dihydride cation	sih2+
92	GeH₂^-	germylene anion	geh2-
93	CH₃^-	methyl anion	ch3-
94	CH₃⁺	methyl cation	ch3+
95	SiH₃^-	Silyl anion	sih3-
96	CD₄	methane-d4	cd4
97	CH₂D₂	methane-d2	ch2d2
98	CH₃D	methane-d	ch3d
99	CH₄⁺	Methane cation	ch4+
100	CHD₃	methane-d3	chd3
101	SiH₄⁺	Silane cation	sih4+
102	SnH₄	Stannane	snh4
103	N^-	Nitrogen atom anion	n-
104	N⁺	Nitrogen atom cation	n+
105	P^-	Phosphorus atom anion	p-
106	P⁺	Phosphorus atom cation	p+
107	V	Vanadium atom	v
108	Sb	Antimony atom	sb
109	NH	Imidogen	nh
110	NH^-	Imidogen anion	nh-
111	NH⁺	imidogen cation	nh+
112	PH^-	phosphorus monohydride anion	ph-
113	PH⁺	phosphorus monohydride cation	ph+
114	AsH⁺	Arsenic monohydride cation	ash+
115	SbH	Antimony monohydride	sbh
116	ND₂	Amidogen-d2	nd2
117	NH₂^-	amino anion	nh2-
118	PH₂	Phosphino radical	ph2
119	PH₂^-	Phosphino anion	ph2-
120	PH₂⁺	Phosphino cation	ph2+
121	AsH₂	Arsenic dihydride	ash2
122	AsH₂⁺	Arsenic dihydride cation	ash2+
123	ND₃	Ammonia-d3	nd3
124	NH₃⁺	ammonia cation	nh3+
125	SbH₃	Stibine	sbh3
126	O^-	Oxygen atom anion	o-
127	O⁺	Oxygen atom cation	o+
128	Cr	Chromium atom	cr
129	Te	Tellurium atom	te
130	Te⁺	Tellurium atom cation	te+
131	DO	Hydroxyl-d	od
132	DS	Mercapto-d	ds
133	HS	Mercapto radical	hs
134	TeH	Telluryl radical	teh
135	D₂O	Deuterium oxide	d2o
136	D₂S	Hydrogen sulfide-d2	d2s
137	H₂S^-	Hydrogen sulfide anion	h2s-
138	H₂Te	Hydrogen Telluride	h2te
139	Mn	Manganese atom	mn
140	I	Iodine atom	iodine
141	I^-	Iodine atom anion	iodine-
142	I⁺	Iodine atom cation	iodine+
143	DF	Hydrofluoric acid-d	df
144	DCl	Hydrochloric acid-d	dcl
145	HI	Hydrogen iodide	hi
146	H₂F⁺	dihydrogen fluoride cation	h2f+
147	Ne	Neon atom	ne
148	Ne^-	Neon atom anion	ne-
149	Ne⁺	Neon atom cation	ne+
150	Ar	Argon atom	ar
151	Ar^-	Argon atom anion	ar-
152	Ar⁺	Argon atom cation	ar+
153	Fe	Iron atom	fe
154	Xe	Xenon atom	xe
155	NeH	neon hydrogen	neh
156	NeH⁺	neon hydrogen cation	neh+
157	XeH⁺	Xenon, protonated	xeh+
158	Co	Cobalt atom	cobalt
159	Ni	Nickel atom	ni
160	Li₂	Lithium diatomic	li2
161	Li₂^-	lithium diatomic anion	li2-
162	Li₂⁺	lithium diatomic cation	li2+
163	NaLi^-	lithium sodium anion	lina-
164	NaLi⁺	lithium sodium cation	lina+
165	LiK	Lithium Potassium	lik
166	NaK	Sodium Potassium	nak
167	K₂	Potassium diatomic	k2
168	Cu₂	Copper diatomic	cu2
169	LiBe	Lithium Beryllium	libe
170	LiMg	Lithium magnesium	limg
171	NaBe	Sodium Beryllium	nabe
172	NaMg	Sodium Magnesium	namg
173	Be₂	Beryllium diatomic	be2
174	Be₂^-	Beryllium diatomic anion	be2-
175	Be₂⁺	Beryllium diatomic cation	be2+
176	Mg₂	Magnesium diatomic	mg2
177	Mg₂^-	magnesium diatomic anion	mg2-
178	Mg₂⁺	magnesium diatomic cation	mg2+
179	Ca₂	Calcium diatomic	ca2
180	LiB	Lithium boride	lib
181	BeB	Beryllium monoboride	beb
182	B₂	Boron diatomic	b2
183	B₂^-	Boron diatomic anion	b2-
184	B₂⁺	Boron diatomic cation	b2+
185	Al₂	Aluminum diatomic	al2
186	Al₂^-	aluminum diatomic anion	al2-
187	Al₂⁺	aluminum diatomic cation	al2+
188	Ga₂	Gallium diatomic	ga2
189	LiBH₄	Lithium borohydride	libh4
190	Al₂H₆	dialane	al2h6
191	Ga₂H₆	digallane	ga2h6
192	LiC	Lithium Carbide	lic
193	BeC	Beryllium Carbide	bec
194	BC	boron monocarbide	bc
195	BC^-	boron monocarbide anion	bc-
196	BC⁺	boron monocarbide cation	bc+
197	AlC	Aluminum carbide	alc
198	C₂	Carbon diatomic	c2
199	C₂^-	carbon diatomic anion	c2-
200	C₂⁺	carbon diatomic cation	c2+
201	SiC	silicon monocarbide	sic
202	SiC^-	silicon monocarbide anion	sic-
203	SiC⁺	silicon monocarbide cation	sic+
204	Si₂	Silicon diatomic	si2
205	Si₂^-	silcon diatomic anion	si2-
206	Si₂⁺	silcon diatomic cation	si2+
207	Ge₂	Germanium diatomic	ge2
208	C₂H⁺	Ethynyl cation	c2h+
209	ZnCH₂	Zinc methylene	znch2
210	CCH₂	vinylidene	vinylidene
211	CuCH₃	monomethyl copper	cuch3
212	ZnCH₃	Zinc monomethyl	znch3
213	C₂H₄^-	Ethylene anion	c2h4-
214	CH₃CH	methylmethylene	ch3ch
215	CH₂SiH₂	silaethylene	ch2sih2
216	C₂H₅^-	Ethyl anion	c2h5-
217	C₂H₅⁺	Ethyl cation	c2h5+
218	C₂H₆⁺	ethane cation	c2h6+
219	CH₃SiH₃	methyl silane	ch3sih3
220	GeH₃CH₃	methyl germane	geh3ch3
221	C₂H₇⁺	Ethane, protonated	c2h7+
222	LiN⁺	Lithium Nitride cation	lin+
223	BeN	Beryllium mononitride	ben
224	BeN^-	Beryllium mononitride anion	ben-
225	BeN⁺	Beryllium mononitride cation	ben+
226	BN^-	boron nitride anion	bn-
227	AlN^-	aluminum mononitride anion	aln-
228	AlN⁺	aluminum mononitride cation	aln+
229	AlP	Aluminum monophosphide	alp
230	GaN	Gallium mononitride	gan
231	BN	boron nitride	bn
232	BN⁺	boron nitride cation	bn+
233	AlN	Aluminum nitride	aln
234	CN^-	cyanide anion	cn-
235	CN⁺	Cyano cation	cn+
236	CP	Carbon monophosphide	cp
237	CP^-	carbon monophosphide anion	cp-
238	CP⁺	carbon monophosphide cation	cp+
239	SiN	Silicon nitride	sin
240	SiN^-	silicon mononitride anion	sin-
241	SiN⁺	silicon mononitride cation	sin+
242	SiP^-	Silicon monophosphide anion	sip-
243	SiP⁺	Silicon monophosphide cation	sip+
244	TiN	Titanium mononitride	tin
245	N₂⁺	diatomic nitrogen cation	n2+
246	PN^-	phosphorus nitride anion	pn-
247	PN⁺	phosphorus nitride cation	pn+
248	P₂	Phosphorus diatomic	p2
249	P₂^-	phosphorus diatomic anion	p2-
250	P₂⁺	phosphorus diatomic cation	p2+
251	AsN	Arsenic mononitride	asn
252	AsP	Arsenic monophosphide	asp
253	SbN	Antimony nitride	sbn
254	As₂	Arsenic diatomic	as2
255	HNB	hydrogen nitrogen boron	hnb
256	HNC	hydrogen isocyanide	hnc
257	HCN^-	Hydrogen cyanide anion	hcn-
258	HCP	Phosphaethyne	hcp
259	NNH	Dinitrogen monohydride	nnh
260	HPO	Hydrogen phosphorus oxide	hpo
261	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
262	CNH₂	Aminomethylidyne radical	cnh2
263	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
264	H₂CN	Dihydrogen cyanide radical	h2cn
265	H₂CN⁺	hydrocyanonium cation	h2cn+
266	HCNH	methyleneazane	hcnh
267	HCNH⁺	N-protonated HCN	hcnh+
268	N₂H₂	(E)-diazene	n2h2
269	N₂H₂	(Z)-Diazene	n2h2z
270	CH₂PH	Phosphaethene	ch3p
271	N₂H₄⁺	hydrazine cation	n2h4+
272	P₂H₄	Diphosphine	p2h4
273	CH₃NH₂⁺	methyl amine cation	ch3nh2+
274	CH₃PH₂	Methyl phosphine	ch3ph2
275	CH₃NH₃⁺	protonated methylamine	ch3nh3+
276	NH₃NH₃	Ammonia Dimer	nh3nh3
277	LiO	lithium oxide	lio
278	LiO^-	lithium oxide anion	lio-
279	LiO⁺	lithium oxide cation	lio+
280	LiS	Lithium monosulfide	lis
281	LiS⁺	Lithium sulfide cation	lis+
282	NaO	sodium monoxide	nao
283	NaO^-	sodium oxide anion	nao-
284	NaO⁺	sodium oxide cation	nao+
285	KO	Potassium monoxide	ko
286	KO⁺	Potassium monoxide cation	ko+
287	NaS	Sodium sulfide	nas
288	CuO	Copper Monoxide	cuo
289	BeO	beryllium oxide	beo
290	BeO^-	Beryllium monoxide anion	beo-
291	BeO⁺	Beryllium monoxide cation	beo+
292	BeS	beryllium sulfide	bes
293	MgO	magnesium oxide	mgo
294	MgO^-	magnesium oxide anion	mgo-
295	MgO⁺	magnesium oxide cation	mgo+
296	MgS	magnesium sulfide	mgs
297	MgS^-	magnesium sulfide anion	mgs-
298	MgS⁺	magnesium sulfide cation	mgs+
299	ZnO	zinc monoxide	zno
300	ZnS	Zinc sulfide	zns
301	BeS^-	Beryllium monosulfide anion	bes-
302	BeS⁺	Beryllium monosulfide cation	bes+
303	BO^-	boron monoxide anion	bo-
304	AlO	Aluminum monoxide	alo
305	AlO^-	Aluminum monoxide anion	alo-
306	AlO⁺	aluminum monoxide cation	alo+
307	BS	boron sulfide	bs
308	BS^-	boron monosulfide anion	bs-
309	BS⁺	boron monosulfide cation	bs+
310	AlS	Aluminum sulfide	als
311	AlS^-	aluminum monosulfide anion	als-
312	AlS⁺	aluminum monosulfide cation	als+
313	ScO	Scandium monoxide	sco
314	BO⁺	boron monoxide cation	bo+
315	CS	carbon monosulfide	cs
316	CS^-	carbon monosulfide anion	cs-
317	CS⁺	carbon monosulfide cation	cs+
318	SiO^-	silicon monoxide anion	sio-
319	SiO⁺	silicon monoxide cation	sio+
320	SiS^-	silicon monosulfide anion	sis-
321	SiS⁺	silicon monosulfide cation	sis+
322	TiO	Titanium monoxide	tio
323	CSe^-	Carbon monoselenide anion	cse-
324	CSe⁺	Carbon monoselenide cation	cse+
325	NS^-	nitrogen sulfide anion	ns-
326	NS⁺	nitrogen sulfide cation	ns+
327	PO^-	phosphorus monoxide anion	po-
328	PO⁺	phosphorus monoxide cation	po+
329	PS^-	phosphorus monosulfide anion	ps-
330	PS⁺	phosphorus monosulfide cation	ps+
331	VO	Vanadium monoxide	vo
332	AsO	Arsenic monoxide	aso
333	O₂⁺	diatomic oxygen cation	o2+
334	SO^-	sulfur monoxide anion	so-
335	S₂^-	sulfur diatomic anion	s2-
336	S₂⁺	sulfur diatomic cation	s2+
337	SeO^-	selenium monoxide anion	seo-
338	SeO⁺	selenium monoxide cation	seo+
339	SeS	Selenium monosulfide	ses
340	SeS^-	selenium monosulfide anion	ses-
341	SeS⁺	selenium monosulfide cation	ses+
342	TeO	Tellurium monoxide	teo
343	Se₂^-	selenium diatomic anion	se2-
344	Se₂⁺	selenium diatomic cation	se2+
345	Te₂	Tellurium diatomic	te2
346	NaOH	sodium hydroxide	naoh
347	MgOH	magnesium hydroxide	mgoh
348	CaOH	Calcium monohydroxide	caoh
349	HCS	Thioformyl radical	hcs
350	HCS^-	Thioformyl anion	hcs-
351	HCS⁺	Thioformyl cation	hcs+
352	HNO^-	Nitrosyl hydride anion	hno-
353	HNS	Sulfur imide	hns
354	HNS^-	Sulfur imide anion	hns-
355	HO₂	Hydroperoxy radical	ho2
356	HO₂^-	Hydroperoxy anion	ho2-
357	HS₂	Thiosulfeno radical	hs2
358	HOCH	hydroxycarbene	hoch
359	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
360	CH₂OH	Hydroxymethyl radical	ch2oh
361	CH₃O	Methoxy radical	ch3o
362	CH₃S	thiomethoxy	ch3s
363	NH₃O	Ammonia Oxide	nh3o
364	H₂POH	Phosphinous acid	h2poh
365	H₃PO	Phosphine oxide	h3po
366	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
367	CH₃OH^-	Methyl alcohol anion	ch3oh-
368	CH₃SeH	Methane selenol	ch3seh
369	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
370	H₂ONH₃	Water Ammonia Dimer	h2onh3
371	LiCl^-	lithium chloride anion	licl-
372	LiCl⁺	lithium chloride cation	licl+
373	NaF	sodium fluoride	naf
374	NaF^-	sodium fluoride anion	naf-
375	KF	Potassium Fluoride	kf
376	NaCl	Sodium Chloride	nacl
377	NaCl^-	sodium chloride anion	nacl-
378	NaCl⁺	sodium chloride cation	nacl+
379	KCl	Potassium Chloride	kcl
380	CuF	Copper monofluoride	cuf
381	LiBr^-	lithium bromide anion	libr-
382	LiBr⁺	lithium bromide cation	libr+
383	CuCl	Copper monochloride	cucl
384	NaBr	Sodium Bromide	nabr
385	NaBr^-	sodium bromide anion	nabr-
386	NaBr⁺	sodium bromide cation	nabr+
387	KBr	Potassium Bromide	kbr
388	KI	Potassium Iodide	ki
389	LiF^-	lithium fluoride anion	lif-
390	BeF	Beryllium monofluoride	bef
391	BeF^-	Beryllium monofluoride anion	bef-
392	BeF⁺	Beryllium monofluoride cation	bef+
393	BeCl	beryllium monochloride	becl
394	MgF	Magnesium monofluoride	mgf
395	MgF^-	magnesium fluoride anion	mgf-
396	MgF⁺	magnesium fluoride cation	mgf+
397	CaF	Calcium monofluoride	caf
398	MgCl	magnesium monochloride	mgcl
399	MgCl^-	magnesium monochloride anion	mgcl-
400	MgCl⁺	magnesium monochloride cation	mgcl+
401	CaCl	calcium monochloride	cacl
402	ZnF^-	Zinc monofluoride anion	znf-
403	ZnF⁺	Zinc monofluoride cation	znf+
404	ZnCl	Zinc monochloride	zncl
405	BeCl^-	beryllium monochloride anion	becl-
406	BeCl⁺	beryllium monochloride cation	becl+
407	BF^-	Boron monofluoride anion	bf-
408	BF⁺	Boron monofluoride cation	bf+
409	AlF^-	Aluminum monofluoride anion	alf-
410	AlF⁺	Aluminum monofluoride cation	alf+
411	BCl	boron monochloride	bcl
412	BCl^-	boron monochloride anion	bcl-
413	BCl⁺	boron monochloride cation	bcl+
414	AlCl	Aluminum monochloride	alcl
415	AlCl^-	aluminum monochloride anion	alcl-
416	AlCl⁺	aluminum monochloride cation	alcl+
417	ScF	Scandium monofluoride	scf
418	BBr	Boron monobromide	bbr
419	AlI	Aluminum monoiodide	ali
420	CF^-	carbon monofluoride anion	cf-
421	CF⁺	carbon monofluoride cation	cf+
422	CCl	carbon monochloride	ccl
423	CCl^-	carbon monochloride anion	ccl-
424	CCl⁺	carbon monochloride cation	ccl+
425	SiF^-	silicon monofluoride anion	sif-
426	SiCl^-	silicon monochloride anion	sicl-
427	SiCl⁺	silicon monochloride cation	sicl+
428	NF	nitrogen fluoride	nf
429	NF^-	nitrogen monofluorine anion	nf-
430	NF⁺	nitrogen monofluoirde cation	nf+
431	NCl^-	nitrogen monochloride anion	ncl-
432	NCl⁺	nitrogen monochloride cation	ncl+
433	PF	phosphorus monofluoride	pf
434	PF^-	phosphorus monofluoride anion	pf-
435	PF⁺	phosphorus monofluoride cation	pf+
436	PCl	phosphorus chloride	pcl
437	PCl^-	phosphorus monochloride anion	pcl-
438	PCl⁺	phosphorus monochloride cation	pcl+
439	AsF	Arsenic monofluoride	asf
440	NBr	nitrogen monobromide	nbr
441	SbF	Antimony monofluoride	sbf
442	SbCl	Antimony monochloride	sbcl
443	FO^-	flourine oxide anion	fo-
444	FO⁺	fluorine monoxide cation	fo+
445	ClO^-	chlorine monoxide anion	clo-
446	SF^-	sulfur monofluoride anion	sf-
447	SCl	sulfur monochloride	scl
448	SCl^-	sulfur monochloride anion	scl-
449	BrO^-	Bromine monoxide anion	bro-
450	SeF	Selenium monofluoride	sef
451	IO	Iodine monoxide	io
452	ClF^-	clorine monofluoride anion	clf-
453	Cl₂	Chlorine diatomic	cl2
454	Cl₂^-	chlorine diatomic anion	cl2-
455	BrF^-	bromine fluoride anion	brf-
456	BrF⁺	bromine fluoride cation	brf+
457	BrCl^-	bromine chloride anion	brcl-
458	BrCl⁺	bromine chloride cation	brcl+
459	IF	Iodine monofluoride	if
460	ICl	Iodine monochloride	icl
461	IBr	Iodine monobromide	ibr
462	I₂	Iodine diatomic	i2
463	HCCl	Chloromethylene	hccl
464	CHBr	bromomethylene	chbr
465	DOCl	Hypochlorous acid-d	docl
466	HOBr	Hypobromous acid	hobr
467	HOBr⁺	Hypobromous acid cation	hobr+
468	HOI	Hypoiodous acid	hoi
469	FHF	Hydrogen difluoride	fhf
470	FHF^-	Hydrogen difluoride anion	fhf-
471	NH₂F	monofluoroamine	nh2f
472	H₂F₂	Hydrogen fluoride dimer	h2f2
473	CD₃F	methylfluoride-d3	cd3f
474	CD₃Cl	methyl chloride d3	cd3cl
475	CH₃I	methyl iodide	ch3i
476	SiH₃I	Silyl Iodide	sih3i
477	Ne₂	Neon diatomic	ne2
478	Ne₂⁺	Neon diatomic cation	ne2+
479	Li₃	Lithium trimer	li3
480	Li₃⁺	Lithium trimer cation	li3+
481	C₃⁺	carbon trimer cation	c3+
482	C₃H₃	cyclopropenyl radical	cpr
483	C₃H₃	Propargyl radical	propargyl
484	C₃H₃^-	Propargyl anion	c3h3-
485	C₃H₃⁺	cyclopropenyl cation	cpr+
486	C₃H₃⁺	Propargyl cation	c3h3+
487	C₃H₅	Allyl radical	allyl
488	C₃H₅⁺	Allyl cation	allyl+
489	CH₃CHCH	1-propenyl radical	ch3chch
490	Zn(CH₃)₂	dimethyl zinc	dmz
491	SiH₂(CH₃)₂	dimethylsilane	dms
492	NaCN	Sodium Cyanide	nacn
493	CuCN	Copper cyanide	cucn
494	CN₂	3H-Diazirin-3-ylidene	cn2
495	NCN	Cyanoimidogen	ncn
496	N₃^-	azide anion	n3-
497	HCCN	cyanomethylene	hccn
498	HCNN	diazomethyl radical	hcnn
499	CH₂N₂	diazirine	ch2n2
500	CH₂NN	diazomethane	ch2nn

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

H₂

Hydrogen diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Lithium atom

Li⁺

Lithium atom cation

li+

Sodium atom

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+

LiH

Lithium Hydride

lih

LiH^-

lithium hydride anion

lih-

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

NaH⁺

sodium hydride cation

nah+

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Beryllium atom

Be^-

Beryllium atom anion

be-

Be⁺

Beryllium atom cation

be+

Magnesium atom

Mg^-

Magnesium atom anion

mg-

Mg⁺

Magnesium atom cation

mg+

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH

beryllium monohydride

beh

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

TiH

Titanium monohydride

tih

ZnH

Zinc monohydride

znh

BeH₂

beryllium dihydride

beh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

Boron atom

B^-

Boron atom anion

B⁺

Boron atom cation

Scandium atom

Sc⁺

Scandium cation

sc+

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

ScH

Scandium monohydride

sch

BH₂

boron dihydride

bh2

BH₂^-

boron dihydride anion

bh2-

BH₂⁺

Boron dihydride cation

bh2+

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃

boron trihydride

bh3

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

ScH₃

Scandium trihydride

sch3

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

C⁺

Carbon atom cation

Silicon atom

Si⁺

Silicon atom cation

si+

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH^-

silicon monohydride anion

sih-

CH₂

Methylene

ch2

CH₂⁺

methylene cation

ch2+

SiH₂

silicon dihydride

sih2

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

GeH₂^-

germylene anion

geh2-

CH₃^-

methyl anion

ch3-

CH₃⁺

methyl cation

ch3+

SiH₃^-

Silyl anion

sih3-

CD₄

methane-d4

cd4

CH₂D₂

methane-d2

ch2d2

CH₃D

methane-d

ch3d

CH₄⁺

Methane cation

ch4+

100

CHD₃

methane-d3

chd3

101

SiH₄⁺

Silane cation

sih4+

102

SnH₄

Stannane

snh4

103

N^-

Nitrogen atom anion

104

N⁺

Nitrogen atom cation

105

P^-

Phosphorus atom anion

106

P⁺

Phosphorus atom cation

107

Vanadium atom

108

Antimony atom

109

Imidogen

110

NH^-

Imidogen anion

nh-

111

NH⁺

imidogen cation

nh+

112

PH^-

phosphorus monohydride anion

ph-

113

PH⁺

phosphorus monohydride cation

ph+

114

AsH⁺

Arsenic monohydride cation

ash+

115

SbH

Antimony monohydride

sbh

116

ND₂

Amidogen-d2

nd2

117

NH₂^-

amino anion

nh2-

118

PH₂

Phosphino radical

ph2

119

PH₂^-

Phosphino anion

ph2-

120

PH₂⁺

Phosphino cation

ph2+

121

AsH₂

Arsenic dihydride

ash2

122

AsH₂⁺

Arsenic dihydride cation

ash2+

123

ND₃

Ammonia-d3

nd3

124

NH₃⁺

ammonia cation

nh3+

125

SbH₃

Stibine

sbh3

126

O^-

Oxygen atom anion

127

O⁺

Oxygen atom cation

128

Chromium atom

129

Tellurium atom

130

Te⁺

Tellurium atom cation

te+

131

Hydroxyl-d

132

Mercapto-d

133

Mercapto radical

134

TeH

Telluryl radical

teh

135

D₂O

Deuterium oxide

d2o

136

D₂S

Hydrogen sulfide-d2

d2s

137

H₂S^-

Hydrogen sulfide anion

h2s-

138

H₂Te

Hydrogen Telluride

h2te

139

Manganese atom

140

Iodine atom

iodine

141

I^-

Iodine atom anion

iodine-

142

I⁺

Iodine atom cation

iodine+

143

Hydrofluoric acid-d

144

DCl

Hydrochloric acid-d

dcl

145

Hydrogen iodide

146

H₂F⁺

dihydrogen fluoride cation

h2f+

147

Neon atom

148

Ne^-

Neon atom anion

ne-

149

Ne⁺

Neon atom cation

ne+

150

Argon atom

151

Ar^-

Argon atom anion

ar-

152

Ar⁺

Argon atom cation

ar+

153

Iron atom

154

Xenon atom

155

NeH

neon hydrogen

neh

156

NeH⁺

neon hydrogen cation

neh+

157

XeH⁺

Xenon, protonated

xeh+

158

Cobalt atom

cobalt

159

Nickel atom

160

Li₂

Lithium diatomic

li2

161

Li₂^-

lithium diatomic anion

li2-

162

Li₂⁺

lithium diatomic cation

li2+

163

NaLi^-

lithium sodium anion

lina-

164

NaLi⁺

lithium sodium cation

lina+

165

LiK

Lithium Potassium

lik

166

NaK

Sodium Potassium

nak

167

K₂

Potassium diatomic

168

Cu₂

Copper diatomic

cu2

169

LiBe

Lithium Beryllium

libe

170

LiMg

Lithium magnesium

limg

171

NaBe

Sodium Beryllium

nabe

172

NaMg

Sodium Magnesium

namg

173

Be₂

Beryllium diatomic

be2

174

Be₂^-

Beryllium diatomic anion

be2-

175

Be₂⁺

Beryllium diatomic cation

be2+

176

Mg₂

Magnesium diatomic

mg2

177

Mg₂^-

magnesium diatomic anion

mg2-

178

Mg₂⁺

magnesium diatomic cation

mg2+

179

Ca₂

Calcium diatomic

ca2

180

LiB

Lithium boride

lib

181

BeB

Beryllium monoboride

beb

182

B₂

Boron diatomic

183

B₂^-

Boron diatomic anion

b2-

184

B₂⁺

Boron diatomic cation

b2+

185

Al₂

Aluminum diatomic

al2

186

Al₂^-

aluminum diatomic anion

al2-

187

Al₂⁺

aluminum diatomic cation

al2+

188

Ga₂

Gallium diatomic

ga2

189

LiBH₄

Lithium borohydride

libh4

190

Al₂H₆

dialane

al2h6

191

Ga₂H₆

digallane

ga2h6

192

LiC

Lithium Carbide

lic

193

BeC

Beryllium Carbide

bec

194

boron monocarbide

195

BC^-

boron monocarbide anion

bc-

196

BC⁺

boron monocarbide cation

bc+

197

AlC

Aluminum carbide

alc

198

C₂

Carbon diatomic

199

C₂^-

carbon diatomic anion

c2-

200

C₂⁺

carbon diatomic cation

c2+

201

SiC

silicon monocarbide

sic

202

SiC^-

silicon monocarbide anion

sic-

203

SiC⁺

silicon monocarbide cation

sic+

204

Si₂

Silicon diatomic

si2

205

Si₂^-

silcon diatomic anion

si2-

206

Si₂⁺

silcon diatomic cation

si2+

207

Ge₂

Germanium diatomic

ge2

208

C₂H⁺

Ethynyl cation

c2h+

209

ZnCH₂

Zinc methylene

znch2

210

CCH₂

vinylidene

211

CuCH₃

monomethyl copper

cuch3

212

ZnCH₃

Zinc monomethyl

znch3

213

C₂H₄^-

Ethylene anion

c2h4-

214

CH₃CH

methylmethylene

ch3ch

215

CH₂SiH₂

silaethylene

ch2sih2

216

C₂H₅^-

Ethyl anion

c2h5-

217

C₂H₅⁺

Ethyl cation

c2h5+

218

C₂H₆⁺

ethane cation

c2h6+

219

CH₃SiH₃

methyl silane

ch3sih3

220

GeH₃CH₃

methyl germane

geh3ch3

221

C₂H₇⁺

Ethane, protonated

c2h7+

222

LiN⁺

Lithium Nitride cation

lin+

223

BeN

Beryllium mononitride

ben

224

BeN^-

Beryllium mononitride anion

ben-

225

BeN⁺

Beryllium mononitride cation

ben+

226

BN^-

boron nitride anion

bn-

227

AlN^-

aluminum mononitride anion

aln-

228

AlN⁺

aluminum mononitride cation

aln+

229

AlP

Aluminum monophosphide

alp

230

GaN

Gallium mononitride

gan

231

boron nitride

232

BN⁺

boron nitride cation

bn+

233

AlN

Aluminum nitride

aln

234

CN^-

cyanide anion

cn-

235

CN⁺

Cyano cation

cn+

236

Carbon monophosphide

237

CP^-

carbon monophosphide anion

cp-

238

CP⁺

carbon monophosphide cation

cp+

239

SiN

Silicon nitride

sin

240

SiN^-

silicon mononitride anion

sin-

241

SiN⁺

silicon mononitride cation

sin+

242

SiP^-

Silicon monophosphide anion

sip-

243

SiP⁺

Silicon monophosphide cation

sip+

244

TiN

Titanium mononitride

tin

245

N₂⁺

diatomic nitrogen cation

n2+

246

PN^-

phosphorus nitride anion

pn-

247

PN⁺

phosphorus nitride cation

pn+

248

P₂

Phosphorus diatomic

249

P₂^-

phosphorus diatomic anion

p2-

250

P₂⁺

phosphorus diatomic cation

p2+

251

AsN

Arsenic mononitride

asn

252

AsP

Arsenic monophosphide

asp

253

SbN

Antimony nitride

sbn

254

As₂

Arsenic diatomic

as2

255

HNB

hydrogen nitrogen boron

hnb

256

HNC

hydrogen isocyanide

hnc

257

HCN^-

Hydrogen cyanide anion

hcn-

258

HCP

Phosphaethyne

hcp

259

NNH

Dinitrogen monohydride

nnh

260

HPO

Hydrogen phosphorus oxide

hpo

261

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

262

CNH₂

Aminomethylidyne radical

cnh2

263

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

264

H₂CN

Dihydrogen cyanide radical

h2cn

265

H₂CN⁺

hydrocyanonium cation

h2cn+

266

HCNH

methyleneazane

hcnh

267

HCNH⁺

N-protonated HCN

hcnh+

268

N₂H₂

(E)-diazene

n2h2

269

N₂H₂

(Z)-Diazene

n2h2z

270

CH₂PH

Phosphaethene

ch3p

271

N₂H₄⁺

hydrazine cation

n2h4+

272

P₂H₄

Diphosphine

p2h4

273

CH₃NH₂⁺

methyl amine cation

ch3nh2+

274

CH₃PH₂

Methyl phosphine

ch3ph2

275

CH₃NH₃⁺

protonated methylamine

ch3nh3+

276

NH₃NH₃

Ammonia Dimer

nh3nh3

277

LiO

lithium oxide

lio

278

LiO^-

lithium oxide anion

lio-

279

LiO⁺

lithium oxide cation

lio+

280

LiS

Lithium monosulfide

lis

281

LiS⁺

Lithium sulfide cation

lis+

282

NaO

sodium monoxide

nao

283

NaO^-

sodium oxide anion

nao-

284

NaO⁺

sodium oxide cation

nao+

285

Potassium monoxide

286

KO⁺

Potassium monoxide cation

ko+

287

NaS

Sodium sulfide

nas

288

CuO

Copper Monoxide

cuo

289

BeO

beryllium oxide

beo

290

BeO^-

Beryllium monoxide anion

beo-

291

BeO⁺

Beryllium monoxide cation

beo+

292

BeS

beryllium sulfide

bes

293

MgO

magnesium oxide

mgo

294

MgO^-

magnesium oxide anion

mgo-

295

MgO⁺

magnesium oxide cation

mgo+

296

MgS

magnesium sulfide

mgs

297

MgS^-

magnesium sulfide anion

mgs-

298

MgS⁺

magnesium sulfide cation

mgs+

299

ZnO

zinc monoxide

zno

300

ZnS

Zinc sulfide

zns

301

BeS^-

Beryllium monosulfide anion

bes-

302

BeS⁺

Beryllium monosulfide cation

bes+

303

BO^-

boron monoxide anion

bo-

304

AlO

Aluminum monoxide

alo

305

AlO^-

Aluminum monoxide anion

alo-

306

AlO⁺

aluminum monoxide cation

alo+

307

boron sulfide

308

BS^-

boron monosulfide anion

bs-

309

BS⁺

boron monosulfide cation

bs+

310

AlS

Aluminum sulfide

als

311

AlS^-

aluminum monosulfide anion

als-

312

AlS⁺

aluminum monosulfide cation

als+

313

ScO

Scandium monoxide

sco

314

BO⁺

boron monoxide cation

bo+

315

carbon monosulfide

316

CS^-

carbon monosulfide anion

cs-

317

CS⁺

carbon monosulfide cation

cs+

318

SiO^-

silicon monoxide anion

sio-

319

SiO⁺

silicon monoxide cation

sio+

320

SiS^-

silicon monosulfide anion

sis-

321

SiS⁺

silicon monosulfide cation

sis+

322

TiO

Titanium monoxide

tio

323

CSe^-

Carbon monoselenide anion

cse-

324

CSe⁺

Carbon monoselenide cation

cse+

325

NS^-

nitrogen sulfide anion

ns-

326

NS⁺

nitrogen sulfide cation

ns+

327

PO^-

phosphorus monoxide anion

po-

328

PO⁺

phosphorus monoxide cation

po+

329

PS^-

phosphorus monosulfide anion

ps-

330

PS⁺

phosphorus monosulfide cation

ps+

331

Vanadium monoxide

332

AsO

Arsenic monoxide

aso

333

O₂⁺

diatomic oxygen cation

o2+

334

SO^-

sulfur monoxide anion

so-

335

S₂^-

sulfur diatomic anion

s2-

336

S₂⁺

sulfur diatomic cation

s2+

337

SeO^-

selenium monoxide anion

seo-

338

SeO⁺

selenium monoxide cation

seo+

339

SeS

Selenium monosulfide

ses

340

SeS^-

selenium monosulfide anion

ses-

341

SeS⁺

selenium monosulfide cation

ses+

342

TeO

Tellurium monoxide

teo

343

Se₂^-

selenium diatomic anion

se2-

344

Se₂⁺

selenium diatomic cation

se2+

345

Te₂

Tellurium diatomic

te2

346

NaOH

sodium hydroxide

naoh

347

MgOH

magnesium hydroxide

mgoh

348

CaOH

Calcium monohydroxide

caoh

349

HCS

Thioformyl radical

hcs

350

HCS^-

Thioformyl anion

hcs-

351

HCS⁺

Thioformyl cation

hcs+

352

HNO^-

Nitrosyl hydride anion

hno-

353

HNS

Sulfur imide

hns

354

HNS^-

Sulfur imide anion

hns-

355

HO₂

Hydroperoxy radical

ho2

356

HO₂^-

Hydroperoxy anion

ho2-

357

HS₂

Thiosulfeno radical

hs2

358

HOCH

hydroxycarbene

hoch

359

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

360

CH₂OH

Hydroxymethyl radical

ch2oh

361

CH₃O

Methoxy radical

ch3o

362

CH₃S

thiomethoxy

ch3s

363

NH₃O

Ammonia Oxide

nh3o

364

H₂POH

Phosphinous acid

h2poh

365

H₃PO

Phosphine oxide

h3po

366

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

367

CH₃OH^-

Methyl alcohol anion

ch3oh-

368

CH₃SeH

Methane selenol

ch3seh

369

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

370

H₂ONH₃

Water Ammonia Dimer

h2onh3

371

LiCl^-

lithium chloride anion

licl-

372

LiCl⁺

lithium chloride cation

licl+

373

NaF

sodium fluoride

naf

374

NaF^-

sodium fluoride anion

naf-

375

Potassium Fluoride

376

NaCl

Sodium Chloride

nacl

377

NaCl^-

sodium chloride anion

nacl-

378

NaCl⁺

sodium chloride cation

nacl+

379

KCl

Potassium Chloride

kcl

380

CuF

Copper monofluoride

cuf

381

LiBr^-

lithium bromide anion

libr-

382

LiBr⁺

lithium bromide cation

libr+

383

CuCl

Copper monochloride

cucl

384

NaBr

Sodium Bromide

nabr

385

NaBr^-

sodium bromide anion

nabr-

386

NaBr⁺

sodium bromide cation

nabr+

387

KBr

Potassium Bromide

kbr

388

Potassium Iodide

389

LiF^-

lithium fluoride anion

lif-

390

BeF

Beryllium monofluoride

bef

391

BeF^-

Beryllium monofluoride anion

bef-

392

BeF⁺

Beryllium monofluoride cation

bef+

393

BeCl

beryllium monochloride

becl

394

MgF

Magnesium monofluoride

mgf

395

MgF^-

magnesium fluoride anion

mgf-

396

MgF⁺

magnesium fluoride cation

mgf+

397

CaF

Calcium monofluoride

caf

398

MgCl

magnesium monochloride

mgcl

399

MgCl^-

magnesium monochloride anion

mgcl-

400

MgCl⁺

magnesium monochloride cation

mgcl+

401

CaCl

calcium monochloride

cacl

402

ZnF^-

Zinc monofluoride anion

znf-

403

ZnF⁺

Zinc monofluoride cation

znf+

404

ZnCl

Zinc monochloride

zncl

405

BeCl^-

beryllium monochloride anion

becl-

406

BeCl⁺

beryllium monochloride cation

becl+

407

BF^-

Boron monofluoride anion

bf-

408

BF⁺

Boron monofluoride cation

bf+

409

AlF^-

Aluminum monofluoride anion

alf-

410

AlF⁺

Aluminum monofluoride cation

alf+

411

BCl

boron monochloride

bcl

412

BCl^-

boron monochloride anion

bcl-

413

BCl⁺

boron monochloride cation

bcl+

414

AlCl

Aluminum monochloride

alcl

415

AlCl^-

aluminum monochloride anion

alcl-

416

AlCl⁺

aluminum monochloride cation

alcl+

417

ScF

Scandium monofluoride

scf

418

BBr

Boron monobromide

bbr

419

AlI

Aluminum monoiodide

ali

420

CF^-

carbon monofluoride anion

cf-

421

CF⁺

carbon monofluoride cation

cf+

422

CCl

carbon monochloride

ccl

423

CCl^-

carbon monochloride anion

ccl-

424

CCl⁺

carbon monochloride cation

ccl+

425

SiF^-

silicon monofluoride anion

sif-

426

SiCl^-

silicon monochloride anion

sicl-

427

SiCl⁺

silicon monochloride cation

sicl+

428

nitrogen fluoride

429

NF^-

nitrogen monofluorine anion

nf-

430

NF⁺

nitrogen monofluoirde cation

nf+

431

NCl^-

nitrogen monochloride anion

ncl-

432

NCl⁺

nitrogen monochloride cation

ncl+

433

phosphorus monofluoride

434

PF^-

phosphorus monofluoride anion

pf-

435

PF⁺

phosphorus monofluoride cation

pf+

436

PCl

phosphorus chloride

pcl

437

PCl^-

phosphorus monochloride anion

pcl-

438

PCl⁺

phosphorus monochloride cation

pcl+

439

AsF

Arsenic monofluoride

asf

440

NBr

nitrogen monobromide

nbr

441

SbF

Antimony monofluoride

sbf

442

SbCl

Antimony monochloride

sbcl

443

FO^-

flourine oxide anion

fo-

444

FO⁺

fluorine monoxide cation

fo+

445

ClO^-

chlorine monoxide anion

clo-

446

SF^-

sulfur monofluoride anion

sf-

447

SCl

sulfur monochloride

scl

448

SCl^-

sulfur monochloride anion

scl-

449

BrO^-

Bromine monoxide anion

bro-

450

SeF

Selenium monofluoride

sef

451

Iodine monoxide

452

ClF^-

clorine monofluoride anion

clf-

453

Cl₂

Chlorine diatomic

cl2

454

Cl₂^-

chlorine diatomic anion

cl2-

455

BrF^-

bromine fluoride anion

brf-

456

BrF⁺

bromine fluoride cation

brf+

457

BrCl^-

bromine chloride anion

brcl-

458

BrCl⁺

bromine chloride cation

brcl+

459

Iodine monofluoride

460

ICl

Iodine monochloride

icl

461

IBr

Iodine monobromide

ibr

462

I₂

Iodine diatomic

463

HCCl

Chloromethylene

hccl

464

CHBr

bromomethylene

chbr

465

DOCl

Hypochlorous acid-d

docl

466

HOBr

Hypobromous acid

hobr

467

HOBr⁺

Hypobromous acid cation

hobr+

468

HOI

Hypoiodous acid

hoi

469

FHF

Hydrogen difluoride

fhf

470

FHF^-

Hydrogen difluoride anion

fhf-

471

NH₂F

monofluoroamine

nh2f

472

H₂F₂

Hydrogen fluoride dimer

h2f2

473

CD₃F

methylfluoride-d3

cd3f

474

CD₃Cl

methyl chloride d3

cd3cl

475

CH₃I

methyl iodide

ch3i

476

SiH₃I

Silyl Iodide

sih3i

477

Ne₂

Neon diatomic

ne2

478

Ne₂⁺

Neon diatomic cation

ne2+

479

Li₃

Lithium trimer

li3

480

Li₃⁺

Lithium trimer cation

li3+

481

C₃⁺

carbon trimer cation

c3+

482

C₃H₃

cyclopropenyl radical

cpr

483

C₃H₃

Propargyl radical

propargyl

484

C₃H₃^-

Propargyl anion

c3h3-

485

C₃H₃⁺

cyclopropenyl cation

cpr+

486

C₃H₃⁺

Propargyl cation

c3h3+

487

C₃H₅

Allyl radical

allyl

488

C₃H₅⁺

Allyl cation

allyl+

489

CH₃CHCH

1-propenyl radical

ch3chch

490

Zn(CH₃)₂

dimethyl zinc

dmz

491

SiH₂(CH₃)₂

dimethylsilane

dms

492

NaCN

Sodium Cyanide

nacn

493

CuCN

Copper cyanide

cucn

494

CN₂

3H-Diazirin-3-ylidene

cn2

495

NCN

Cyanoimidogen

ncn

496

N₃^-

azide anion

n3-

497

HCCN

cyanomethylene

hccn

498

HCNN

diazomethyl radical

hcnn

499

CH₂N₂

diazirine

ch2n2

500

CH₂NN

diazomethane

ch2nn

501

NH₂CN

cyanamide

502

CH₃CN⁺

Acetonitrile cation

ch3cn+

503

CH₃NC

methyl isocyanide

ch3nc

504

CH₂CHNH

vinylazine

ch2chnh

505

CH₃CHN

methylmethaniminyl radical

ch3chn

506

NHCHNH₂

aminomethanimine

cn2h4

507

C₂H₅N

Aziridine

c2h5n

508

CH₂CHNH₂

aminoethene

509

CH₂NCH₃

N-methylmethanimine

nmm

510

CH₃CHNH

ethanimine

511

NH₂BHNH₂

diaminoborane

nh2bhnh2

512

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

513

CH₃NHCH₃

Dimethylamine

ch3nhch3

514

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

515

Li₂O⁺

dilithium oxide cation

li2o+

516

Li₂S

dilithium sulfide

li2s

517

CCO

Dicarbon monoxide

cco

518

CNO^-

fulminate

cno-

519

NCO^-

cyanate

nco-

520

SCN

thiocyanato radical

scn

521

SCN^-

thiocyanide anion

scn-

522

BO₂

Boron dioxide

bo2

523

BO₂^-

Boron dioxide anion

bo2-

524

BO₂⁺

Boron dioxide cation

bo2+

525

N₂O⁺

Nitrous oxide cation

n2o+

526

NNS

Nitrogen sulfide

nns

527

PPO

Phosphorus oxide phosphide

ppo

528

CO₂^-

Carbon dioxide anion

co2-

529

CO₂⁺

Carbon dioxide cation

co2+

530

OCS⁺

Carbonyl sulfide cation

cos+

531

SiO₂

silicon dioxide

sio2

532

CS₂^-

Carbon disulfide anion

cs2-

533

CS₂⁺

Carbon disulfide cation

cs2+

534

TiO₂

Titanium dioxide

tio2

535

SiS₂

Silicon disulfide

sis2

536

GeS₂

Germanium disulfide

ges2

537

CSe₂

Carbon diselenide

cse2

538

SCTe

Carbon sulfide Telluride

scte

539

NO₂^-

Nitrogen dioxide anion

no2-

540

PO₂

Phosphorus dioxide

po2

541

PO₂^-

Phosphorus dioxide anion

po2-

542

PO₂⁺

Phosphorus dioxide cation

po2+

543

AsO₂

Aresenic dioxide

aso2

544

O₃^-

Ozone anion

o3-

545

O₃⁺

Ozone cation

o3+

546

SO₂^-

Sulfur dioxide anion

so2-

547

SO₂⁺

Sulfur dioxide cation

so2+

548

S₃^-

Sulfur trimer anion

s3-

549

S₃⁺

Sulfur trimer cation

s3+

550

TeO₂

Tellurium Dioxide

teo2

551

CS₂H⁺

Carbon disulfide, protonated

cs2h+

552

HNCO

Isocyanic acid

hnco

553

HOCN

cyanic acid

hocn

554

HCO₂^-

formate anion

hco2-

555

HNNO

nitrosoazane

hnno

556

HCOO

formate neutral radical

hcoo

557

HOCO⁺

Hydrocarboxyl cation

hoco+

558

HNO₂

Nitrous acid

hno2

559

HNO₂⁺

nitrous acid cation

hno2+

560

CH₂CO⁺

Ketene cation

ch2co+

561

HCCOH

ethynol

hccoh

562

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

563

NH₂NO

Nitrosamide

nh2no

564

CH₂O₂

Dioxirane

diox

565

H₂O₃

Hydrogen trioxide

h2o3

566

HSSSH

trisulfane

hsssh

567

NaOCH₃

Sodium methoxide

naoch3

568

CH₂CHO

Vinyloxy radical

ch2cho

569

CH₃CO

Acetyl radical

ch3co

570

CH₃CO^-

Acetyl anion

ch3co-

571

CH₃CO⁺

acetyl cation

ch3co+

572

CHONH₂

formamide

573

CH₂OOH

CH2OOH radical

ch2ooh

574

CH₃OO

methylperoxy radical

ch3oo

575

CH₃OO^-

methylperoxy anion

ch3oo-

576

CH₃OO⁺

methylperoxy cation

ch3oo+

577

CH₂CHOH

ethenol

ch2choh

578

H₂CONH₂⁺

protonated formamide

h2conh2+

579

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

580

CH₂(OH)₂

methanediol

ch2o2h2

581

CH₃OOH

Methyl peroxide

ch3ooh

582

H₂OH₂CO

water formaldehyde dimer

h2oh2co

583

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

584

CH₃CH₂O

Ethoxy radical

ethoxy

585

CH₃OCH₂

methoxymethyl radical

ch3och2

586

CH₃OHH₂O

methanol water dimer

ch3ohh2o

587

H₂OCH₃OH

water methanol dimer

h2och3oh

588

CuF₂

Copper difluoride

cuf2

589

ZnF₂

Zinc difluoride

znf2

590

FCN

Cyanogen fluoride

fcn

591

ClCN

chlorocyanogen

clcn

592

BeF₂

Beryllium fluoride

bef2

593

MgF₂

Magnesium fluoride

mgf2

594

BeCl₂

Beryllium chloride

becl2

595

MgCl₂

Magnesium dichloride

mgcl2

596

CaCl₂

Calcium Chloride

cacl2

597

ZnCl₂

Zinc dichloride

zncl2

598

CaF₂

Calcium difluoride

caf2

599

FCO

Carbonyl fluoride

fco

600

FCO⁺

Carbonyl fluoride cation

fco+

601

ClCO

carbonyl monochloride

clco

602

BrNO

Nitrosyl bromide

brno

603

INO

Nitrosyl iodide

ino

604

CF₂^-

Difluoromethylene anion

cf2-

605

CF₂⁺

Difluoromethylene cation

cf2+

606

CCl₂

dichloromethylene

ccl2

607

CCl₂^-

dichloromethylene anion

ccl2-

608

CCl₂⁺

dichloromethylene cation

ccl2+

609

SiCl₂

Dichlorosilylene

sicl2

610

GeF₂

Germanium difluoride

gef2

611

FOO

Dioxygen monofluoride radical

foo

612

ClOO

chloroperoxy radical

cloo

613

ClOO⁺

chloroperoxy cation

cloo+

614

OClO⁺

Chlorine dioxide cation

oclo+

615

ClS₂

Sulfur chloride

cls2

616

NF₂

Difluoroamino radical

nf2

617

NF₂⁺

Difluoroamino cation

nf2+

618

F₂O

Difluorine monoxide

f2o

619

SF₂^-

sulfur difluoride anion

sf2-

620

SF₂⁺

sulfur difluoride cation

sf2+

621

Cl₂O

Dichlorine monoxide

cl2o

622

SCl₂

Sulfur dichloride

scl2

623

BrOCl

Bromine hypochlorite

brocl

624

BrOBr

Bromine oxide

brobr

625

F₃^-

trifluoride anion

f3-

626

Cl₃^-

trichloride anion

cl3-

627

I₃^-

triiodide

i3-

628

HCCF⁺

fluoroacetylene cation

hccf+

629

HCCCl

Chloroacetylene

hcccl

630

HFCO

formyl fluoride

hfco

631

HFCO⁺

formyl fluoride cation

hfco+

632

COHCl

Formyl chloride

cohcl

633

COHBr

Formyl bromide

cohbr

634

BHF₂

Difluoroborane

bhf2

635

BHCl₂

Borane, dichloro-

bhcl2

636

HOClO

Chlorous acid

hoclo

637

CH₂FCl

fluorochloromethane

ch2fcl

638

CH₂ClI

chloroiodomethane

ch2cli

639

CH₂BrI

bromoiodomethane

ch2bri

640

CH₂CHF⁺

fluoroethene cation

ch2chf+

641

C₂H₃Cl

Ethene, chloro-

ch2chcl

642

C₂H₃Br

vinyl bromide

c2h3br

643

C₂H₃I

Vinyl iodide

c2h3i

644

CH₃OCl

methyl hypochlorite

ch3ocl

645

C₂H₅F

fluoroethane

c2h5f

646

CH₃CH₂Cl

Ethyl chloride

c2h5cl

647

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

648

KrF₂

Krypton difluoride

krf2

649

XeF₂

Xenon difluoride

xef2

650

B₄H₁₀

Tetraborane(10)

b4h10

651

C₄⁺

Carbon tetramer cation

c4+

652

C₄H₂

Diacetylene

c4h2

653

C₂H₃CCH

1-Buten-3-yne

c2h3cch

654

C₄H₄

cyclobutadiene

cbd

655

H₂CCCCH₂

Butatriene

h2cccch2

656

C₄H₆

Cyclobutene

c822355

657

C₄H₆

Methylenecyclopropane

c6142730

658

CH₂CCHCH₃

1,2-Butadiene

butad12

659

CH₂CHCHCH₂

1,3-Butadiene

c106990

660

CH₃CCCH₃

2-Butyne

c503173

661

CHCCH₂CH₃

1-Butyne

c107006

662

CH₃CHCHCH₂

methylallyl radical

c4h7

663

C₄H₈

methylcyclopropane

mcp

664

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

665

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

666

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

667

B(CH₃)₃

trimethylborane

bme3

668

Al(CH₃)₃

trimethyl aluminum

tma

669

C(CH₃)₃

Tert-butyl radical

tbutyl

670

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

671

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

672

CH₃CH(CH₃)CH₃

Isobutane

isobutane

673

SiH(CH₃)₃

trimethylsilane

trimsi

674

Li₃N

trilithium nitride

li3n

675

C₂N₂⁺

Cyanogen cation

c2n2+

676

P₄

Phosphorus tetramer

677

HCCCN

Cyanoacetylene

hcccn

678

C₃H₃N

acrylonitrile

ch2chcn

679

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

680

CH₅N₃

Guanidine

guanidine

681

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

682

CH₆N₃⁺

guanidinium

ch6n3+

683

C₃H₇N

Cyclopropylamine

cpram

684

C₃H₇N

Azetidine

azet

685

C₂H₈N₂

Ethylenediamine

ethdiam

686

CH₃NHNHCH₃

dimethyl hydrazine

dmh

687

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

688

N(CH₃)₃

Trimethylamine

trimeam

689

P(CH₃)₃

trimethylphosphine

tmp

690

As(CH₃)₃

trimethyl arsine

tmas

691

Li₂O₂

dilithium dioxide

li2o2

692

B₂O₂

Diboron dioxide

b2o2

693

CO₃

Carbon trioxide

co3

694

CO₃^--

carbonate

co3--

695

NO₃

Nitrogen trioxide

no3

696

NO₃⁺

nitrogen trioxide cation

no3+

697

SO₃^-

Sulfur trioxide anion

so3-

698

SO₃⁺

Sulfur trioxide cation

so3+

699

SeO₃

selenium trioxide

seo3

700

TeO₃

Tellurium trioxide

teo3

701

HCO₃^-

bicarbonate anion

hco3-

702

HSO₃

Hydroxysulfonyl radical

hso3

703

C₂H₂CO

cyclopropenone

c2h2co

704

HCCCHO

2-propynal

hcccho

705

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

706

H₂CO₃

Carbonic acid

h2co3

707

H₂CS₃

thiocarbonic acid

h2cs3

708

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

709

H₂SO₃

Sulfurous acid

h2so3

710

CH₃COO^-

acetate anion

ch3coo-

711

CH₃ONO

Methyl nitrite

ch3ono

712

NH₂COOH

Carbamic acid

nh2cooh

713

H₃BO₃

Boric acid

h3bo3

714

H₃CO₃⁺

carbonic acid, protonated

h3co3+

715

C₃H₄O

2-Propyn-1-ol

c107197

716

C₃H₄O

allenol

c9000071

717

C₃H₄O

Cyclopropanone

cpone

718

C₃H₄O

Methylketene

c6004440

719

NH₂CONH₂⁺

Urea cation

urea+

720

NH₂CSNH₂

Thiourea

thiourea

721

C₂H₄O₂

1,3-dioxetane

c2h4o2

722

CH₃COOH

Acetic acid

ch3cooh

723

CH₃OCHO

methyl formate

ch3ocho

724

CHOCH₂OH

hydroxy acetaldehyde

haa

725

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

726

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

727

HCOOHH₂O

Formic acid water dimer

hcoohh2o

728

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

729

CH₃COCH₂

Acetonyl radical

ch3coch2

730

CH₃CONH₂

Acetamide

acetamide

731

C₂H₅OO

ethylperoxy radical

c2h5oo

732

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

733

C₃H₆O

2-Propen-1-ol

c107186

734

C₃H₆O

Oxetane

oxetane

735

C₃H₆O

Propylene oxide

prox

736

CH₃COCH₃^-

acetone anion

ch3coch3-

737

C₃H₆S

Thietane

thietane

738

C₃H₆S

Thiirane, methyl-

methiirane

739

CH₃CSCH₃

Thioacetone

ch3csch3

740

C₂H₆O₂

1,2-Ethanediol

ethdiol

741

CH₃OOCH₃

dimethylperoxide

dmp

742

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

743

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

744

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

745

HOCH₂CH₂NH₂

monoethanolamine

mea

746

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

747

CH₃OC₂H₅

Ethane, methoxy-

etome

748

C₃H₇SH

1-Propanethiol

prsh

749

CH₃CHSHCH₃

2-Propanethiol

isoprsh

750

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

751

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

752

Na₂F₂

Sodium Fluoride Dimer

na2f2

753

Na₂Cl₂

Disodium dichloride

na2cl2

754

C₂F₂

difluoroacetylene

c2f2

755

C₂Cl₂

dichloroacetylene

c2cl2

756

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

757

ClNO₂

Nitryl chloride

clno2

758

BrONO

Bromine nitrite

brono

759

N₂F₂

(Z)-Difluorodiazene

n2f2_z

760

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

761

COFCl

Carbonic chloride fluoride

cofcl

762

CCl₂O

Phosgene

cl2co

763

Cl₂CS

Thiophosgene

cl2cs

764

COBr₂

Carbonic dibromide

cobr2

765

BF₃

Borane, trifluoro-

bf3

766

BF₃^-

Borane, trifluoro- anion

bf3-

767

AlF₃

Aluminum trifluoride

alf3

768

AlF₂Cl

Aluminum chloride difluoride

alclf2

769

ScF₃

Scandium trifluoride

ScF3

770

AlFCl₂

Aluminum dichloride fluoride

alcl2f

771

AlCl₃

Aluminum trichloride

alcl3

772

BBr₃

Boron tribromide

bbr3

773

AlBr₃

Aluminum Bromide

albr3

774

ClO₃

Chlorine trioxide

clo3

775

ClO₃^-

chlorate anion

clo3-

776

BrO₃^-

Bromate anion

bro3-

777

CF₃

Trifluoromethyl radical

cf3

778

CF₃^-

Trifluoromethyl anion

cf3-

779

CF₃⁺

Trifluoromethyl cation

cf3+

780

CCl₃

Trichloromethyl radical

ccl3

781

CCl₃^-

Trichloromethyl anion

ccl3-

782

CCl₃⁺

Trichloromethyl cation

ccl3+

783

SiCl₃

trichlorosilyl radical

sicl3

784

SiCl₃⁺

trichlorosilyl cation

sicl3+

785

FOOF

Perfluoroperoxide

foof

786

F₂SO

Thionyl Fluoride

f2so

787

FSSF

Difluorodisulfane

fssf

788

S₂F₂

Thio-thionyl fluoride

s2f2

789

SOCl₂

thionyl chloride

socl2

790

SeOCl₂

selenium oxychloride

seocl2

791

NF₃^-

Nitrogen trifluoride anion

nf3-

792

NF₃⁺

Nitrogen trifluoride cation

nf3+

793

PF₃

Phosphorus trifluoride

pf3

794

AsF₃

Arsenic trifluoride

asf3

795

PCl₃

Phosphorus trichloride

pcl3

796

SbF₃

Antimony Trifluoride

sbf3

797

SbCl₃

Antimony Trichloride

sbcl3

798

PBr₃

Phosphorus tribromide

pbr3

799

AsBr₃

Arsenic tribromide

asbr3

800

ClSSCl

Disulfur dichloride

s2cl2

801

SF₃

Sulfur trifluoride

sf3

802

BrF₃

Bromine trifluoride

brf3

803

IF₃

iodone trifluoride

if3

804

CHF₂Cl

difluorochloromethane

chf2cl

805

CHFCl₂

fluorodichloromethane

chfcl2

806

CDCl₃

trichloromethane-d

cdcl3

807

SiHCl₃

Trichlorosilane

sihcl3

808

CHF₂I

difluoroiodomethane

chf2i

809

CHFClI

fluorochloroiodomethane

chfcli

810

CHCl₂I

dichloroiodomethane

chcl2i

811

CHClBr₂

Methane, dibromochloro-

chclbr2

812

CHBr₃

bromoform

chbr3

813

CHI₃

Iodoform

chi3

814

C₂H₂F₂

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

c2h2f2e

815

C₂H₂F₂

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

c2h2f2z

816

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

817

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

818

CHClCHCl

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

chclchcle

819

CHClCHCl

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

chclchclz

820

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

821

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

822

CH₃COF

Acetyl fluoride

ch3cof

823

CH₂ClCHO

chloroacetaldehyde

ch2clcho

824

CH₃COCl

Acetyl Chloride

ch3cocl

825

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

826

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

827

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

828

CH₂CFCH₃

2-fluoropropene

2fpro

829

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

830

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

831

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

832

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

833

CH₃CH₂CH₂Br

n-propyl bromide

prbr

834

CH₃CHBrCH₃

i-propyl bromide

iprbr

835

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

836

C₅H₅

cyclopentadienyl radical

c5h5

837

C₅H₅^-

cylopentadienyl anion

c5h5-

838

C₅H₆

1,3-Cyclopentadiene

c542927

839

C₅H₆

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

c78808

840

C₅H₆

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

c2004695

841

C₅H₆

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

c1574409

842

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

843

C₅H₆

Cyclopropylacetylene

c6746947

844

C₅H₇

1,3-pentadienyl radical

pdyl

845

C₅H₇

cyclopentenyl radical

cpyl

846

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

847

C₅H₈

1,2-Pentadiene

c591957

848

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

849

C₅H₈

1,3-Pentadiene, (E)-

c2004708

850

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

851

C₅H₈

1,4-Pentadiene

c591935

852

C₅H₈

1-pentyne

a1pentyne

853

C₅H₈

2,3-Pentadiene

c591968

854

C₅H₈

Cyclobutane, methylene-

c1120565

855

C₅H₈

Cyclopentene

c142290

856

C₅H₈

Ethenylcyclopropane

c693867

857

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

858

C₅H₁₀

1-Butene, 2-methyl-

c563462

859

C₅H₁₀

2-Butene, 2-methyl-

c513359

860

C₅H₁₀

2-Pentene, (E)-

c646048

861

C₅H₁₀

2-Pentene, (Z)-

c627203

862

C₅H₁₀

Cyclopentane

c287923

863

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

864

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

865

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

866

C₅H₁₂

Butane, 2-methyl-

buta2

867

C₅H₁₂

Pentane

pentane

868

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

869

Si(CH₃)₄

tetramethylsilane

tms

870

N₂O₃

Dinitrogen trioxide

n2o3

871

C₃H₂N₂

Malononitrile

c3h2n2

872

CH₂N₄

1H-Tetrazole

1htz

873

C₃H₃N₂

imidazolyl radical

874

C₃H₃N₂^-

imidizolyl anion

im-

875

C₂H₃N₃

1H-1,2,4-Triazole

c288880

876

C₄H₄N

pyrrolide radical

c4h4n

877

C₄H₄N^-

pyrrolide anion

c4h4n-

878

C₃H₄N₂

1H-Pyrazole

1hpyraz

879

C₄H₅N

(E)-2-Butenenitrile

c627269

880

C₄H₅N

(Z)-2-Butenenitrile

c1190767

881

C₄H₅N

2H-pyrrole

pyrrole2

882

C₄H₅N

3H-pyrrole

pyrrole3

883

C₄H₅N

Cyclopropanecarbonitrile

c5500210

884

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

885

C₃H₆N₂

3-Aminopropionitrile

c151188

886

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

887

CH₃CH₂CH₂CN

Butanenitrile

c109740

888

C₅H₈

Bicyclo[2.1.0]pentane

c185944

889

C₅H₈

Spiropentane

c157404

890

C₄H₉N

Cyclobutylamine

cbam

891

C₄H₉N

Pyrrolidine

pyrrolidine

892

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

893

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

894

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

895

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

896

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

897

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

898

C₃O₂⁺

Carbon suboxide cation

c3o2+

899

CaCO₃

Calcium Carbonate

caco3

900

ONONO

Nitrosyl nitrite

onono

901

PO₄^---

phosphate

po4---

902

SO₄^--

sulfate

so4--

903

HOONO₂

peroxy nitric acid

hoono2

904

HSO₄^-

bisulfate anion

hso4-

905

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

906

C₃H₂O₂

Propiolic acid

c3h2o2

907

CHOCOOH

oxo acetic acid

oaa

908

H₂SO₄

Sulfuric acid

h2so4

909

H₂SeO₄

Selenic acid

h2seo4

910

C₃H₃NO

Oxazole

oxazole

911

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

912

CH₃NO₃

Methyl nitrate

ch3no3

913

H₃PO₄

Phosphoric Acid

h3po4

914

C₄H₄O⁺

Furan cation

furan+

915

C₄H₄S

Thiophene

furans

916

C₃H₄O₂

β–Propiolactone

beta

917

C₃H₄O₂

2-Propenoic acid

propenoic2

918

C₃H₄O₂

Methyl glyoxal

megly

919

C₃H₄O₂

propanedial

920

C₃H₄O₂

propenalol

921

HOCHCCHOH

allenediol

aldiol

922

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

923

C₂H₄O₃

trioxolane124

triox

924

HOCH₂COOH

Hydroxyacetic acid

hac

925

CH₂CHCONH₂

Acrylamide

c79061

926

CH₅N₃S

Hydrazinecarbothioamide

c79196

927

H₂NCH₂COOH

Glycine

glycine

928

C₄H₆O

cis-2-butenal

butenal2c

929

C₄H₆O

Cyclobutanone

cbutone

930

C₄H₆O

Furan, 2,3-dihydro-

furan23h

931

C₄H₆O

Furan, 2,5-dihydro-

furan25h

932

CH₂CHOCHCH₂

Vinyl ether

vinylether

933

CHOCHCHCH₃

2-Butenal

butenal2

934

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

935

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

936

C₂H₆N₂O

Urea, methyl-

c598505

937

C₃H₆O₂

1,3-Dioxolane

dioxolane

938

CH₃CH₂COOH

Propanoic Acid

propanoic

939

CH₃COOCH₃

methyl acetate

aame

940

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

941

C₃H₇NO

dimethylformamide

dmf

942

C₃H₇NO

Propanamide

propanam

943

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

944

C₄H₈O

Cyclobutanol

c2919235

945

C₄H₈O

Furan, tetrahydro-

thf

946

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

947

CH₃COCH₂CH₃

2-Butanone

buta2one

948

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

949

CHOCH₂CH₂CH₃

Butanal

butanal

950

C₃H₈O₂

1,3-Propanediol

c504632

951

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

952

C₃H₈O₂

Methane, dimethoxy-

c109875

953

C₃H₈O₂

Propylene glycol

c57556

954

C₃H₈S₂

1,3-Propanedithiol

c109808

955

C₄H₁₀O

1-Butanol

butanol1

956

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

957

C₄H₁₀O

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

butanol2

958

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

959

C₄H₁₀O

Propane, 2-methoxy-

c598538

960

C₄H₁₀O⁺

1-Butanol cation

butanol1+

961

C₂H₅SC₂H₅

Diethyl sulfide

etset

962

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

963

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

964

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

965

FNO₃

Fluorine nitrate

fno3

966

ClONO₂

Chlorine nitrate

clono2

967

BrONO₂

Bromine nitrate

brono2

968

TiCl₄

Titanium tetrachloride

ticl4

969

ClO₄^-

perchlorate anion

clo4-

970

BF₄^-

tetrafluoroboron anion

bf4-

971

ClFO₃

Perchloryl fluoride

clfo3

972

SO₂F₂

Sulfuryl fluoride

so2f2

973

SO₂Cl₂

Sulfuryl chloride

so2cl2

974

F₃NO

Nitrogen trifluoride oxide

f3no

975

F₃PO

Phosphoryl fluoride

pf3o

976

Cl₃PO

Phosphoryl chloride

pcl3o

977

CF₄

Carbon tetrafluoride

cf4

978

SiF₄

Silicon tetrafluoride

sif4

979

TiF₄

Titanium tetrafluoride

tif4

980

CFCl₃

Trichloromonofluoromethane

cfcl3

981

CCl₄⁺

Carbon tetrachloride cation

ccl4+

982

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

983

SiCl₄

Silane, tetrachloro-

sicl4

984

CF₃I

trifluoroiodomethane

cf3i

985

CBrCl₃

Methane, bromotrichloro-

cbrcl3

986

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

987

GeCl₄

Germanium Tetrachloride

gecl4

988

CFClBrI

fluorochlorobromoiodomethane

cfclbri

989

CF₂I₂

difluorodiiodomethane

cf2i2

990

CCl₂I₂

dichlorodiiodomethane

ccl2i2

991

CBr₃I

tribromoiododmethane

cbr3i

992

CI₄

tetraiodomethane

ci4

993

SiI₄

silicon tetraiodide

sii4

994

C₂HF₃

Trifluoroethylene

c2hf3

995

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

996

CHClCCl₂

Trichloroethylene

chclccl2

997

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

998

HClO₄

perchloric acid

hclo4

999

HSO₃F

Fluorosulfonic acid

hso3f

1000

CF₃OH

trifluoromethanol

cf3oh

1001

CHClCCHCl

1,3-dichloroallene

chclcchcl

1002

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

1003

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

1004

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

1005

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

1006

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

1007

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

1008

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

1009

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

1010

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

1011

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

1012

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

1013

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

1014

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

1015

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

1016

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

1017

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

1018

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

1019

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

1020

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

1021

CH₃CClCHCH₃

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

bute2cl2e

1022

CH₃CClCHCH₃

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

bute2cl2z

1023

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

1024

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

1025

C₄H₉F

1-fluorobutane

butaf1

1026

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

1027

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

1028

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

1029

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

1030

XeF₄

Xenon tetrafluoride

xef4

1031

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

1032

C₆H₂

hexatriyne

c6h2

1033

C₆H₄

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

c6h4e

1034

C₆H₄

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

c6h4z

1035

C₆H₄

Benzyne

benzyne

1036

C₆H₅

phenyl

1037

C₆H₅^-

phenyl anion

phenyl-

1038

C₆H₆

2,4-Hexadiyne

hexadiyne

1039

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1040

C₆H₆

Trimethylenecycopropane

tmcp

1041

C₆H₆⁺

Benzene cation

c6h6+

1042

C₆H₈

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

c821078

1043

C₆H₈

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

c59660650

1044

C₆H₈

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

hexatri135

1045

C₆H₈

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

hetr234c

1046

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1047

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1048

C₆H₈

3-Methylenecyclopentene

c930267

1049

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1050

C₆H₈

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

c30830207

1051

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1052

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1053

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1054

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1055

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1056

C₆H₁₀

1,5-Hexadiene

c592427

1057

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1058

C₆H₁₀

1-Hexyne

hexyne1

1059

C₆H₁₀

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

hexdi24ee

1060

C₆H₁₀

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

hexdi24ez

1061

C₆H₁₀

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

hexdi24zz

1062

C₆H₁₀

2-Hexyne

c764352

1063

C₆H₁₀

cyclohexene

1064

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1065

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1066

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1067

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1068

C₆H₁₂

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

dmcb12t

1069

C₆H₁₂

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

dmcb13t

1070

C₆H₁₂

(E)-2-Hexene

e2hexene

1071

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1072

C₆H₁₂

(E)-hex-3-ene

e3hexene

1073

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1074

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1075

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1076

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1077

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1078

C₆H₁₂

3-methylenepentane

c760214

1079

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1080

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1081

C₆H₁₂

Cyclohexane

cyclohexane

1082

C₆H₁₂

Cyclopentane, methyl-

c96377

1083

C₆H₁₂

Ethylcyclobutane

c4806615

1084

C₆H₁₂

hex-1-ene

hexene1

1085

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1086

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1087

C₆H₁₄

Hexane

hexane

1088

C₆H₁₄

Pentane, 2-methyl-

penta2

1089

C₆H₁₄

Pentane, 3-methyl-

penta3

1090

C₄N₂

2-Butynedinitrile

c4n2

1091

C₄H₂N₂

Fumaronitrile

c4h2n2

1092

C₂H₂N₄

sym-tetrazine

ttz

1093

C₃H₃N₃

1,3,5-Triazine

triazine135

1094

CH₃N₅

5-Aminotetrazole

c4418615

1095

C₄H₄N₂

1,3-Diazine

diazine13

1096

C₄H₄N₂

Pyrazine

pyrazine

1097

C₄H₄N₂

Pyridazine

pyridazine

1098

C₄H₄N₂

Succinonitrile

c110612

1099

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1100

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1101

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1102

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1103

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1104

C₅H₅N

Pyridine

pyridine

1105

B₃N₃H₆

borazine

1106

C₆H₆

Fulvene

fulvene

1107

C₅H₆N⁺

Pyridinium

c5h6n

1108

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1109

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1110

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1111

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1112

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1113

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1114

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1115

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1116

C₅H₉N

Pentanenitrile

c110598

1117

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1118

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1119

C₅H₁₁N

Cyclopentanamine

cypentam

1120

C₅H₁₁N

Piperidine

piper

1121

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1122

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1123

Li₂CO₃

Lithium Carbonate

li2co3

1124

Na₂CO₃

Sodium Carbonate

na2co3

1125

C₂O₄^--

oxalate anion

c2o4

1126

C₂H₃NO₃

Oxamic acid

oxamic

1127

C₄H₄O₂

2(5H)-Furanone

furanone

1128

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1129

C₂H₄N₂O₂

Oxalamide

oxalamide

1130

C₂H₄CO₃

Ethylene carbonate

etco3

1131

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1132

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1133

C₄H₅NO

3-Methylisoxazole

isox3m

1134

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1135

C₄H₅NS

4-Methylthiazole

c693958

1136

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1137

C₅H₆O

2-methylfuran

furan2m

1138

C₅H₆O

3-Methylfuran

furan3m

1139

C₅H₆S

Thiophene, 2-methyl-

c554143

1140

C₅H₆S

Thiophene, 3-methyl-

c616444

1141

C₄H₆O₂

2,3-Butanedione

c431038

1142

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1143

C₄H₆O₂

Crotonic Acid

crot

1144

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1145

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1146

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1147

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1148

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1149

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1150

C₄H₆OS

Vinyl sulfoxide

c1115157

1151

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1152

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1153

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1154

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1155

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1156

C₄H₇NO

2-Pyrrolidinone

c616455

1157

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1158

C₄H₇NO

Methacrylamide

c79390

1159

C₄H₇NO

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

c1120645

1160

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1161

C₃H₇ONO

Propyl nitrite

prono

1162

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1163

CH₃CH(NH₂)COOH

Alanine

alanine

1164

CH₃NHCH₂COOH

Sarcosine

sarcosine

1165

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1166

NH₂COOC₂H₅

Urethane

urethane

1167

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1168

C₅H₈O

Cyclopentanone

c120923

1169

C₅H₈O

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

c1487156

1170

C₅H₈O

Methyl cyclopropyl ketone

c765435

1171

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1172

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1173

C₄H₈O₂

1,3-Dioxane

dioxan13

1174

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1175

C₄H₈O₂

1,4-Dioxane

dioxan14

1176

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1177

C₄H₈OS

s-Ethyl thioacetate

c625605

1178

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1179

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1180

C₄H₉NO

Butanamide

c541355

1181

C₄H₉NO

Propanamide, 2-methyl-

c563837

1182

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1183

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1184

C₅H₁₀O

2-methylbutyraldehyde

2meba

1185

C₅H₁₀O

2-Pentanone

mpk

1186

C₅H₁₀O

Cyclopentanol

c96413

1187

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1188

C₅H₁₀O

Pentanal

pal

1189

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1190

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1191

C₅H₁₀S

Cyclopentanethiol

c1679078

1192

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1193

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1194

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1195

C₄H₁₀O₂

1,3-Butanediol

budiol13

1196

C₄H₁₀O₂

1,4-Butanediol

budiol14

1197

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1198

C₄H₁₀OS

Diethyl sulfoxide

c70291

1199

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1200

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1201

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1202

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1203

C₅H₁₂O

1-Pentanol

pentanol1

1204

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1205

C₅H₁₂O

2-Pentanol

peol2

1206

C₅H₁₂O

3-Pentanol

pentan3ol

1207

C₅H₁₂O

Butane, 1-methoxy-

meobu

1208

C₅H₁₂O

Propane, 1-ethoxy-

proet

1209

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1210

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1211

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1212

C₅H₁₂S

1-Pentanethiol

c110667

1213

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1214

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1215

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1216

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1217

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1218

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1219

C₅H₁₂S

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

c6163640

1220

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1221

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1222

B₂F₄

Diboron tetrafluoride

b2f4

1223

B₂Cl₄

Diboron tetrachloride

b2cl4

1224

C₂F₄

Tetrafluoroethylene

c2f4

1225

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1226

C₂FCl₃

fluorotrichloroethene

c2fcl3

1227

C₂Cl₄

Tetrachloroethylene

c2cl4

1228

CF₃OF

Trifluoromethylhypofluorite

cf3of

1229

AsF₅

Arsenic pentafluoride

asf5

1230

PCl₅

Phosphorus pentachloride

pcl5

1231

SF₅

Sulfur pentafluoride

sf5

1232

SbCl₅

Antimony pentachloride

sbcl5

1233

BrF₅

bromine pentafluoride

brf5

1234

ClF₅

chlorinepentafluoride

clf5

1235

CF₃CHO

trifluoroacetaldehyde

cf3cho

1236

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1237

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1238

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1239

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1240

CF₃COOH

trifluoroacetic acid

cf3cooh

1241

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1242

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1243

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1244

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1245

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1246

C₄H₈Cl₂

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

c2211678

1247

C₄H₈Cl₂

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

c4028562

1248

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1249

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1250

C₆H₅CH₂

benzyl radical

benzyl

1251

C₆H₅CH₃

toluene

1252

C₇H₈

cycloheptatriene

cht

1253

C₇H₈

Norbornadiene

norbor

1254

C₇H₈

Quadricyclane

qucy

1255

C₇H₁₂

Norbornane

nor

1256

C₇H₁₄

cycloheptane

c7h14

1257

C₇H₁₆

2-methylhexane

2mhex

1258

C₇H₁₆

3-methylhexane

hex3m

1259

C₇H₁₆

heptane

1260

C₆H₇N

2-Methylpyridine

1261

C₆H₅NH₂

aniline

1262

C₆H₁₃N

2-Methylpiperidine

pip2m

1263

C₆H₁₃N

cyclohexanamine

cham

1264

C₆H₁₅N

triethylamine

tea

1265

N₂O₅

Dinitrogen pentoxide

n2o5

1266

C₄H₂O₃

Maleic Anhydride

malan

1267

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1268

C₆H₅O

phenoxy radical

phenoxy

1269

C₅H₅NO

2(1H)-Pyridinone

c72762006

1270

C₅H₅NO

2(3H)-Pyridinone

c9000048

1271

C₅H₅NO

2(5H)-Pyridinone

c9000037

1272

C₅H₅NO

2-Pyridinol

c109104

1273

C₅H₅NO

3(2H)-Pyridinone

c9000004

1274

C₅H₅NO

3(4H)-Pyridinone

c9000026

1275

C₅H₅NO

3(6H)-Pyridinone

c9000015

1276

C₅H₅NO

3-Pyridinol

c109002

1277

C₅H₅NO

4(1H)-Pryidinone

c9000060

1278

C₅H₅NO

4(3H)-Pryidinone

c9000059

1279

C₅H₅NO

4-Pyridinol

c626642

1280

C₆H₅OH

phenol

1281

C₆H₆O

2,4-Cyclohexadienone

c24599573

1282

C₆H₆O

2,5-Cyclohexadienone

c5664335

1283

C₆H₅SH

Benzenethiol

phsh

1284

HO₂CCHNH₂CH₂OH

Serine

serine

1285

C₅H₈O₂

Acetylacetone

acac

1286

C₄H₈O₂S

Sulfolane

sulfolane

1287

CH(C₂H₃)₃

trivinyl methane

tvm

1288

C₆H₁₀O

cyclohexanone

chexo

1289

C₆H₁₂O

hexanal

c6h12o

1290

C₃H₇OC₃H₇

di-n-propyl ether

propr

1291

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1292

PF₆^-

Hexafluorophosphate ion

pf6-

1293

SeF₆

Selenium hexafluoride

sef6

1294

SF₅Cl

sulfur chloropentafluoride

sf5cl

1295

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1296

CF₃CHCl₂

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

cf3chcl2

1297

CHCl₂CClF₂

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

chcl2cclf2

1298

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1299

C₆H₅F

Fluorobenzene

bzf

1300

C₆H₅Cl

chlorobenzene

bzcl

1301

C₆H₅Br

bromobenzene

bzbr

1302

C₈H₆

Calicene

calicene

1303

C₆H₅CCH

phenylacetylene

phac

1304

C₈H₆

benzocyclobutadiene

bcbd

1305

C₈H₆

Pentalene

pentalene

1306

C₆H₅CHCH₂

Styrene

styrene

1307

C₈H₈

cyclooctatetraene

cot

1308

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1309

CH₃C₆H₄CH₃

meta-xylene

mxylene

1310

CH₃C₆H₄CH₃

paraxylene

pxylene

1311

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1312

C₈H₁₆

cyclooctane

cyclooct

1313

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1314

C₈H₁₈

Octane

c8h18

1315

C₆H₅CN

phenyl cyanide

phcn

1316

C₆H₁₂N₂

Triethylenediamine

ted

1317

C₄O₄^--

squarate dianion

c4o4--

1318

S₈

Octasulfur

1319

C₆H₄O₂

parabenzoquinone

pbq

1320

C₄H₄N₂O₂

Uracil

uracil

1321

C₆H₅OCH₃

Anisole

anisole

1322

C₅H₉NO₂

Proline

proline

1323

C₆H₁₂O₂

Methyl pivalate

c598981

1324

C₆H₁₂O₂

Hexanoic acid

hexa

1325

C₄F₄

tetrafluorcyclobutadiene

c4f4

1326

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1327

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1328

CF₂ClCF₂Cl

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

cf2clcf2cl

1329

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1330

CF₂ClCFCl₂

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

cf2clcfcl2

1331

CF₃CCl₃

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

cf3ccl3

1332

C₂F₆

hexafluoroethane

c2f6

1333

IF₇

Iodine heptafluoride

if7

1334

C₆H₄F₂

metadifluorobenzene

mdfb

1335

C₆H₄F₂

orthodifluorobenzene

odfb

1336

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1337

C₉H₈

Indene

indene

1338

C₉H₈

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

snt

1339

C₉H₁₂

n-propyl benzene

prbz

1340

C(CN)₄

tetracyanomethane

c5n4

1341

C₅H₄N₄

purine

1342

C₈H₇N

Indole

indole

1343

C₃H₃N₃O₃

cyanuric acid

cyanuric

1344

C₆H₅NO₂

Nitrobenzene

c6h5no2

1345

C₆H₅COOH

benzoic acid

benzo

1346

CH₃COC₆H₅

acetophenone

acph

1347

C₃Cl₃N₃

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

c3cl3n3

1348

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1349

C₁₀H₈

Azulene

azu

1350

C₁₀H₁₆

adamantane

1351

C₆N₄

Tetracyanoethylene

tcne

1352

C₆N₄^-

tetracyanoethylene anion

tcne-

1353

C₁₀H₂₂

Decane

decane

1354

C₄F₆

perfluorobutadiene

c4f6

1355

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1356

C₃F₈

perfluoropropane

c3f8

1357

Fe(CO)₅

Iron pentacarbonyl

ipc

1358

Fe(C₅H₅)₂

ferrocene

fecp2

1359

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1360

C₁₂H₈

Acenaphthylene

acenaph

1361

C₁₂H₁₀

biphenyl

1362

C₁₂H₁₀

Heptalene

heptalene

1363

C₆H₁₂O₆

Inositol

inositol

1364

C₆F₆

hexafluorobenzene

c6f6

1365

C₁₄H₁₀

Anthracene

anth

1366

C₁₄H₁₀

Phenanthrene

phenanthrene

1367

C₁₂H₁₀N₂

azobenzene

1368

C₁₆H₁₀

Pyrene

pyrene

1369

C₁₈H₁₂

Tetracene

tetracene

1370

C₂₄H₁₂

Coronene

coronene

1371

C₆₀

Buckminsterfullerene

c60

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