CCCBDB List of Species with completed calculations

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List of which calculations are completed at wB97X-D /CEP-31G

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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	HeH⁺	Helium hydride cation	¹Σ	C_∞v
6	Li^-	Lithium atom anion	¹S	K_h
7	K	Potassium atom	²S	K_h
8	LiH⁺	lithium hydride cation	²Σ	C_∞v
9	KH	Potassium hydride	¹Σ	C_∞v
10	MgH	magnesium monohydride	²Σ	C_∞v
11	ZnH⁺	Zinc, protonated
12	BeH₂⁺	Beryllium dihydride cation
13	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
14	Al	Aluminum atom	²P	K_h
15	Al^-	Aluminum atom anion	³P	K_h
16	Al⁺	Aluminum atom cation	¹S	K_h
17	Ga	Gallium atom	²P
18	Ga^-	Gallium atom anion	³P	O_h
19	Ga⁺	Gallium atom cation	¹S
20	BH	Boron monohydride	¹Σ	C_∞v
21	BH	Boron monohydride	³Π	C_∞v
22	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
23	GaH	Gallium monohydride	¹Σ	C_∞v
24	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
25	BH₃⁺	boron trihydride cation	²B₂	C_2v
26	BH₃⁺	boron trihydride cation		C_2v
27	AlH₃	aluminum trihydride	¹A₁^'	D_3h
28	AlH₃^-	aluminum trihydride anion		C_3v
29	BH₄	borohydride	²B₂	C_2v
30	BH₄^-	borohydride anion	¹A₁	T_d
31	C	Carbon atom	³P₀	K_h
32	Si^-	Silicon atom anion	⁴S	K_h
33	Ge	Germanium atom	³P	K_h
34	Ge^-	Germanium anion	⁴S	K_h
35	Ge⁺	Germanium cation	²P	K_h
36	Sn	Tin atom
37	Sn⁺	Tin cation
38	CH	Methylidyne	²Π_1/2	C_∞v
39	SiH	Silylidyne	²Π	C_∞v
40	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
41	GeH	germylidene	²Π	C_∞v
42	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
43	CH₂^-	methylene anion	²B₁	C_2v
44	GeH₂	germylene	¹A₁	C_2v
45	CH₃	Methyl radical	²A₁	D_3h
46	SiH₃	Silyl radical	²A₁	C_3v
47	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
48	GeH₃	Germyl radical	²A₁	C_3v
49	GeH₃⁺	germyl cation	¹A₁^'	D_3h
50	CH₄	Methane	¹A₁	T_d
51	CH₄^-	Methane anion	²A₁	T_d
52	CH₄^-	Methane anion	²A₁	C_3v
53	SiH₂D₂	silane-d2
54	SiH₄	Silane	¹A₁	T_d
55	GeH₄	Germane	¹A₁	T_d
56	SnH₄	Stannane
57	SiH₅⁺	Silane, protonated
58	N	Nitrogen atom	⁴S	K_h
59	P	Phosphorus atom	⁴S	K_h
60	V⁺	Vanadium atom cation	⁵D	K_h
61	As	Arsenic atomic	⁴S	K_h
62	As^-	Arsenic anion	³P	K_h
63	As⁺	Arsenic cation	³P	K_h
64	Sb	Antimony atom
65	PH	phosphorus monohydride	³Σ^-	C_∞v
66	AsH	Arsenic monohydride	³Σ	C_∞v
67	SbH	Antimony monohydride
68	NH₂	Amino radical	²B₁	C_2v
69	NH₂⁺	Amino cation	³B₁	C_2v
70	NH₂⁺	Amino cation	¹A₁	C_2v
71	NH₃	Ammonia	¹A₁	C_3v
72	NH₃^-	Ammonia anion	²A₁	C_3v
73	PH₃	Phosphine	¹A₁	C_3v
74	PH₃⁺	Phosphine cation	²A₁	C_3v
75	AsH₃	Arsine	¹A₁	C_3v
76	AsH₃⁺	Arsine cation	²A₁	C_3v
77	SbH₃	Stibine
78	AsH₄⁺	Arsonium
79	NH₄	Ammonium radical
80	NH₄⁺	ammonium cation	¹A₁	T_d
81	PH₄	Phosphoranyl radical
82	PH₄⁺	phosphonium cation
83	O	Oxygen atom	³S	K_h
84	S	Sulfur atom	³P	K_h
85	S	Sulfur atom
86	S^-	Sulfur atom anion	²P	K_h
87	S⁺	Sulfur atom cation	⁴S	K_h
88	Se	Selenium atom	³P	K_h
89	Se^-	Selenium atom anion	²P	K_h
90	Se⁺	Selenium atom cation	⁴S	K_h
91	Te	Tellurium atom
92	Te⁺	Tellurium atom cation
93	OH	Hydroxyl radical	²Π	C_∞v
94	OH^-	hydroxide anion	¹Σ	C_∞v
95	OH⁺	hydoxyl cation	³Σ	C_∞v
96	HS^-	mercapto anion	¹Σ	C_∞v
97	HS⁺	sulfur monohydride cation	³Σ	C_∞v
98	CrH	Chromium hydride	⁶Σ	C_∞v
99	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
100	HSe	Selenium monohydride	²Π	C_∞v
101	HSe^-	selenium monohydride anion	¹Σ	C_∞v
102	HSe⁺	selenium monohydride cation	³Σ	C_∞v
103	TeH	Telluryl radical
104	H₂O	Water	¹A₁	C_2v
105	H₂O^-	water anion	²A₁	C_2v
106	H₂O^-	water anion	²A^'	C_s
107	H₂O⁺	water cation	²B₁	C_2v
108	HDO	Water-d1	¹A₁	C_2v
109	H₂S	Hydrogen sulfide	¹A₁	C_2v
110	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
111	H₂Se	Hydrogen selenide	¹A₁	C_2v
112	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
113	H₂Te	Hydrogen Telluride
114	H₃O⁺	hydronium cation	¹A₁	C_3v
115	H₃S⁺	Sulfonium cation	¹A₁	C_3v
116	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
117	F	Fluorine atom	²P	K_h
118	F^-	Fluorine atom anion	¹S	K_h
119	F⁺	Fluorine atom cation	³S	K_h
120	F⁺	Fluorine atom cation	¹D	K_h
121	Cl	Chlorine atom	²P	K_h
122	Cl^-	Chlorine atom anion	¹S	K_h
123	Cl⁺	Chlorine atom cation	³P	K_h
124	Cl⁺	Chlorine atom cation	¹D	K_h
125	Br	Bromine atom	²P	K_h
126	Br^-	Bromine atom anion	¹S	K_h
127	Br⁺	Bromine atom cation	³P	K_h
128	I^-	Iodine atom anion	¹S	K_h
129	I⁺	Iodine atom cation	³P	K_h
130	HF	Hydrogen fluoride	¹Σ	C_∞v
131	HF^-	hydrogen fluoride anion	²Σ	C_∞v
132	HF⁺	hydrogen fluoride cation	²Π	C_∞v
133	HCl	Hydrogen chloride	¹Σ	C_∞v
134	HCl^-	hydrogen chloride anion	²Σ	C_∞v
135	HCl⁺	hydrogen chloride cation	²Π	C_∞v
136	HBr	hydrogen bromide	¹Σ	C_∞v
137	HBr^-	hydrogen bromide anion	²Σ	C_∞v
138	HBr⁺	hydrogen bromide cation	²Π	C_∞v
139	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
140	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
141	H₂I⁺	Iodonium
142	Ne	Neon atom
143	Kr	Krypton atom	¹S	K_h
144	Kr⁺	Krypton cation	²P	K_h
145	Xe	Xenon atom	¹S	K_h
146	HeLi⁺	Helium Lithium cation
147	ArH⁺	Argon hydride cation	¹Σ	C_∞v
148	KrH⁺	Protonated Krypton	¹Σ	C_∞v
149	XeH⁺	Xenon, protonated	¹Σ	C_∞v
150	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
151	NaLi	lithium sodium	¹Σ	C_∞v
152	Na₂	Sodium diatomic	¹Σ_g	D_∞h
153	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
154	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
155	NaK⁺	Sodium Potassium diatomic cation		1
156	BeMg	Beryllium Magnesium	¹Σ	C_∞v
157	LiAl	Lithium Aluminum
158	NaAl	Sodium aluminum	¹Σ	C_∞v
159	BAl	Boron Aluminum	³Σ	C_∞v
160	BGa	Boron Gallium	³Σ	C_∞v
161	AlGa	Aluminum Gallium	³Σ	C_∞v
162	AlGa	Aluminum Gallium	¹Σ	C_∞v
163	HBBH	Diborane(2)	³Σ_G	D_∞h
164	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
165	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
166	B₂H₆	Diborane	¹A_g	D_2h
167	B₂H₆⁺	Diborane cation
168	CaC	Calcium monocarbide
169	BSi	Boron silicide	⁴Σ	C_∞v
170	BSi	Boron silicide	²Σ	C_∞v
171	GeC	Germanium monocarbide	¹Σ	C_∞v
172	SiGe	Silicon Germanium
173	C₂H	Ethynyl radical	²Σ	C_∞v
174	C₂H^-	Ethynyl anion	¹Σ	C_∞v
175	C₂H₂	Acetylene	¹Σ_g	D_∞h
176	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
177	C₂H₂⁺	acetylene cation
178	H₂CC^-	vinylidene anion
179	HCCH^-	acetylene anion
180	HCCH^-	acetylene anion
181	Si₂H₂	disilyne
182	Si₂H₂	disilyne
183	Si₂H₂	disilyne
184	Si₂H₂	disilyne
185	CH₃Li	methyl lithium	¹A₁	C_3v
186	CH₂BH	methyleneborane	¹A₁	C_2v
187	C₂H₃	vinyl	²A^'	C_s
188	C₂H₃^-	vinyl anion	¹A^'	C_s
189	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
190	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
191	C₂H₄	Ethylene	¹A_g	D_2h
192	C₂H₄⁺	Ethylene cation	²B₃	D₂
193	Si₂H₄	Disilene
194	Si₂H₄	Disilene
195	Si₂H₄	Disilene
196	CH₃BH₂	methylborane	¹A^'	C_s
197	C₂H₅	Ethyl radical	²A^'	C_s
198	C₂H₆	Ethane	¹A_1g	D_3d
199	Si₂H₆	disilane	¹E_u	D_3d
200	LiN	Lithium Nitride	³Σ	C_∞v
201	LiP	Lithium monophosphide
202	LiP	Lithium monophosphide
203	MgN	Magnesium Nitride
204	MgN	Magnesium Nitride
205	BP	Boron monophosphide	³Π	C_∞v
206	BP	Boron monophosphide	¹Σ	C_∞v
207	GaP	Gallium monophosphide	³Σ	C_∞v
208	GaP	Gallium monophosphide	¹Σ	C_∞v
209	GaAs	Gallium arsenide	³Π
210	GaAs	Gallium arsenide	¹Σ
211	CN	Cyano radical	²Σ	C_∞v
212	SiP	Silicon monophosphide	²Π	C_∞v
213	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
214	N₂	Nitrogen diatomic
215	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
216	PN	Phosphorus mononitride	¹Σ	C_∞v
217	HCN	Hydrogen cyanide	¹Σ	C_∞v
218	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
219	HNC⁺	hydrogen isocyanide cation
220	HCP⁺	Phosphaethyne cation
221	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
222	LiNH₂	lithium amide
223	HBNH	Boranimine	¹Σ	C_∞v
224	H₂NN	Isodiazene
225	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
226	CH₂NH	Methanimine	¹A^'	C_s
227	CH₂NH⁺	Methanimine cation
228	CHNH₂	aminomethylene
229	CHNH₂⁺	Aminocarbene cation
230	BH₂NH₂	Boranamine
231	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
232	N₂H₄	Hydrazine	¹A	C₂
233	CH₃NH₂	methyl amine	¹A^'	C_s
234	SiH₃NH₂	Silane, amino
235	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
236	BH₃PH₃	borane phosphine
237	BH₃NH₃	borane ammonia	¹A₁	C_3v
238	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
239	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
240	N₂H₇⁺	ammonia ammonium dimer
241	LiSe	Lithium monoselenide
242	CaO	Calcium monoxide	¹Σ	C_∞v
243	CaS	Calcium sulfide	¹Σ	C_∞v
244	BO	boron monoxide	²Σ	C_∞v
245	GaO	Gallium monoxide	²Σ	C_∞v
246	GaS	Gallium monosulfide
247	CO	Carbon monoxide	¹Σ	C_∞v
248	CO^-	carbon monoxide anion	²Π	C_∞v
249	CO⁺	carbon monoxide cation	²Σ	C_∞v
250	SiO	Silicon monoxide	¹Σ	C_∞v
251	SiS	silicon monosulfide	¹Σ	C_∞v
252	CSe	Carbon monoselenide	¹Σ	C_∞v
253	GeO	Germanium monoxide	¹Σ	C_∞v
254	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
255	GeS	Germanium monosulfide	¹Σ	C_∞v
256	SiSe	Silicon Monoselenide
257	SiSe⁺	Silicon Monoselenide cation
258	GeSe	Germanium monoselenide
259	NO	Nitric oxide	²Π	C_∞v
260	NO^-	nitric oxide anion	³Σ	C_∞v
261	NO⁺	nitric oxide cation	¹Σ	C_∞v
262	NS	Mononitrogen monosulfide	²Π	C_∞v
263	PO	Phosphorus monoxide	²Π	C_∞v
264	PS	phosphorus sulfide	²Σ	C_∞v
265	NSe	Nitrogen monoselenide	²Π	C_∞v
266	AsS	Arsenic monosulfide	²Π	C_∞v
267	PSe	Phosphorus monoselenide	²Π	C_∞v
268	AsSe	Arsenic monoselenide	²Π	C_∞v
269	O₂	Oxygen diatomic	³Σ_g	D_∞h
270	O₂^-	oxygen diatomic anion	²Π	D_∞h
271	O₂^--	dioxygen dianion
272	SO	Sulfur monoxide	³Σ	C_∞v
273	SO	Sulfur monoxide	¹Σ	C_∞v
274	SO⁺	sulfur monoxide cation	²Π	C_∞v
275	S₂	Sulfur diatomic	³Σ_g	D_∞h
276	SeO	Selenium monoxide	³Σ	C_∞v
277	TeO	Tellurium monoxide
278	Se₂	Selenium diatomic	³Σ_g	D_∞h
279	Te₂	Tellurium diatomic
280	LiOH	lithium hydroxide	¹Σ	C_∞v
281	KOH	Potassium hydroxide	¹Σ	C_∞v
282	BeOH	beryllium monohydroxide	²A^'	C_s
283	HBO	Boron hydride oxide	¹Σ	C_∞v
284	HBS	hydrogen boron sulfide	¹Σ	C_∞v
285	COH	Hydroxymethylidyne
286	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
287	HCO	Formyl radical	²A^'	C_s
288	HCO^-	formyl anion	¹A^'	C_s
289	HCO⁺	Formyl cation	¹Σ	C_∞v
290	HNO	Nitrosyl hydride	¹A^'	C_s
291	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
292	NOH	Hydroxyimidogen	³A^"	C_s
293	NOH⁺	O-protonated nitric oxide	²A^'	C_s
294	HO₂⁺	Hydroperoxy cation	³A^"	C_s
295	HSO⁺	Sulfur Monoxide, S-protonated
296	SOH	Sulfur Hydroxide
297	SOH⁺	Sulfur Monoxide, protonated
298	H₂CO	Formaldehyde	¹A₁	C_2v
299	H₂CO^-	formaldehyde anion	²A^'	C_s
300	H₂CO^-	formaldehyde anion
301	H₂CO⁺	formaldehyde cation	²B₂	C_2v
302	H₂CS	Thioformaldehyde	¹A₁	C_2v
303	H₂CS^-	thioformaldehyde anion
304	H₂CS^-	thioformaldehyde anion
305	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
306	H₂CSe	Selenoformaldehyde
307	H₂NO	nitroxide	²B₁	C_2v
308	H₂NO	nitroxide	²A^'	C_s
309	H₂O₂	Hydrogen peroxide	¹A	C₂
310	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
311	H₂OO	water oxide
312	HOSH	hydrogen thioperoxide
313	H₂S₂	Disulfane	¹A	C₂
314	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
315	H₂Se₂	hydrogen diselenide
316	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
317	CH₃O^-	methoxy anion	¹A₁	C_3v
318	CH₃O⁺	Methoxy cation	³A₁	C_3v
319	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
320	NH₂OH	hydroxylamine	¹A^'	C_s
321	NH₂OH⁺	Hydroxylamine cation
322	NH₂SH	Thiohydroxylamine
323	NH₂SH	Thiohydroxylamine
324	NH₃S	sulfidoazane
325	CH₃OH	Methyl alcohol	¹A^'	C_s
326	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
327	CH₃SH	Methanethiol	¹A^'	C_s
328	CH₃SH⁺	Methanethiol cation	²A^"	C_s
329	SiH₃OH	silanol
330	NH₂OH₂⁺	protonated hydroxylamine
331	NH₃OH⁺	N-protonated hydroxylamine
332	H₂OH₂O	water dimer	¹A^'	C_s
333	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
334	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
335	LiF	lithium fluoride	¹Σ	C_∞v
336	LiCl	lithium chloride	¹Σ	C_∞v
337	NaF⁺	sodium fluoride cation	²Σ	C_∞v
338	LiBr	Lithium Bromide	¹Σ	C_∞v
339	LiI	Lithium Iodide
340	NaI	Sodium Iodide
341	LiF⁺	lithium fluoride cation	²Π	C_∞v
342	TiCl	Titanium Monochloride	⁴Σ	C_∞v
343	ZnF	Zinc monofluoride	²Σ	C_∞v
344	CaBr	Calcium monobromide
345	BF	Boron monofluoride	¹Σ	C_∞v
346	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
347	GaF	Gallium monofluoride	¹Σ	C_∞v
348	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
349	AlBr	Aluminum monobromide
350	GaCl	Gallium monochloride	¹Σ_G	C_∞v
351	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
352	AlI	Aluminum monoiodide
353	GaBr	Gallium monobromide
354	CF	Fluoromethylidyne	²Π	C_∞v
355	SiF	silicon monofluoride	²Π	C_∞v
356	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
357	SiCl	Clorosilylidyne	²Π	C_∞v
358	CBr	Carbon monobromide	²Π	C_∞v
359	GeF	Germanium monofluoride	²Π	C_∞v
360	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
361	GeCl	Germanium monochloride	²Π	C_∞v
362	GeCl⁺	Germanium monochloride cation
363	SiBr	Silicon monobromide	²Π	C_∞v
364	SiBr⁺	Silicon monobromide cation
365	NCl	nitrogen monochloride	³Σ	C_∞v
366	AsCl	Arsenic monochloride	³Σ	C_∞v
367	PBr	Phosphorus monobromide
368	FO	Oxygen monofluoride	²Π	C_∞v
369	ClO	Monochlorine monoxide	²Π	C_∞v
370	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
371	SF	Monosulfur monofluoride	²Π	C_∞v
372	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
373	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
374	BrO	Bromine monoxide	²Π	C_∞v
375	BrO⁺	Bromine monoxide cation
376	SBr	Sulfur monobromide radical
377	SBr⁺	Sulfur monobromide cation
378	SeCl	Selenium monochloride	²Π	C_∞v
379	IO	Iodine monoxide
380	SeBr	Selenium monobromide
381	BrCl	Bromine monochloride	¹Σ	C_∞v
382	F₂	Fluorine diatomic	¹Σ_g	D_∞h
383	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
384	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
385	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
386	ClF⁺	clorine monofluoride cation	²Π	C_∞v
387	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
388	BrF	Bromine monofluoride	¹Σ	C_∞v
389	Br₂	Bromine diatomic	¹Σ_g	D_∞h
390	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
391	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
392	HCF	Fluoromethylene	¹A^'	C_s
393	HCF	Fluoromethylene	³A^"	C_s
394	HSiF	fluorosilylene
395	HSiCl	Chlorosilylene
396	HSiBr	monobromosilylene
397	HOF	Hypofluorous acid	¹A^'	C_s
398	HOCl	hypochlorous acid	¹A^'	C_s
399	HOCl⁺	hypochlorous acid cation
400	HOI	Hypoiodous acid
401	F₂H⁺	Fluorine, protonated	¹A^'	C_s
402	ClFH⁺	Chlorine fluoride, F-protonated
403	FClH⁺	Chlorine fluoride, Cl-protonated
404	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
405	CH₂Br	bromomethyl radical
406	CH₂F	fluoromethyl radical	²A	C_s
407	CH₂F⁺	fluoromethyl cation
408	CH₂Cl⁺	chloromethyl cation
409	CH₂Cl	chloromethyl radical	²A^'	C_s
410	CH₂Cl	chloromethyl radical	²B₁	C_2v
411	NH₂Cl	chloramine	¹A^'	C_s
412	CH₃F⁺	methyl fluoride cation
413	CH₃F	Methyl fluoride	¹A₁	C_3v
414	CH₃Cl	Methyl chloride	¹A₁	C_3v
415	CH₃Cl⁺	Methyl chloride cation
416	SiH₃F	monofluorosilane	¹A₁	C_3v
417	SiH₃Cl	chlorosilane	¹A₁	C₁
418	CH₃Br	methyl bromide	¹A₁	C_3v
419	GeH₃F	monofluorogermane
420	GeH₃Cl	monochlorogermane
421	SiH₃Br	bromosilane	¹A₁	C_3v
422	SiH₃I	Silyl Iodide
423	NH₃Cl⁺	protonated monochloroammonia
424	CH₃ClH⁺	methyl chloride, protonated
425	NH₄Cl	Ammonium chloride
426	LiNe⁺	Lithium Neon cation
427	Ar₂	Argon diatomic	¹S_g	D_∞h
428	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
429	C₃	carbon trimer	¹Σ_g	D_∞h
430	C₃	carbon trimer	¹A₁	C_2v
431	SiC₂	Silicon dicarbide
432	C₃H₄	cyclopropene	¹A₁	C_2v
433	CH₂CCH₂	allene	¹A₁	D_2d
434	CH₃CCH	propyne	¹A^'	C_3v
435	C₃H₆	Cyclopropane	¹A₁^'	D_3h
436	CH₂CHCH₃	Propene	¹A^'	C_s
437	C₃H₇	n-Propyl radical	²A^"	C₁
438	C₃H₇⁺	cyclopropane, protonated
439	CH₃CHCH₃	Isopropyl radical	²A	C₂
440	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
441	C₃H₈	Propane	¹A₁	C_2v
442	Si₃H₈	trisilane
443	LiCN	lithium cyanide	¹Σ	C*V LiCN
444	KCN	Potassium cyanide	¹Σ	C_∞v
445	KCN	Potassium cyanide	¹Σ	C_∞v
446	KCN	Potassium cyanide	¹A^'	C_s
447	ZnCN	Zinc monocyanide	²Σ	C_∞v
448	ZnNC	Zinc isocyanide	²Σ	C_∞v
449	AlCN	Aluminum monocyanide
450	AlNC	Aluminum isocyanide
451	CNN	Diazocarbene
452	N₃	azide radical	²Π_g	D_∞h
453	N₃⁺	azide cation	³Σ_g	D_∞h
454	N₃⁺	azide cation	³Σ	C_∞v
455	HN₃	hydrogen azide	¹A^'	C_s
456	HN₃⁺	Hydrazoic acid cation
457	HNCNH	diiminomethane	¹A	C₂
458	HNNNH⁺	1,2-Triazadienium
459	NH₂NN⁺	hydrazoic acid, protonated
460	CH₃CN	Acetonitrile	¹A₁	C_3v
461	CH₃CN^-	acetonitrile anion	²E	C_3v
462	CH₃CN^-	acetonitrile anion	²A^'	C_s
463	CHNCH₂	2H-Azirine
464	CHNHCH	1H-Azirine
465	H₂CCNH	Ethenimine
466	H₂CNCH	methyleneaminomethylene
467	HCCNH₂	Ethynamine
468	HCNCH₂⁺	2H-Azirine cation
469	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
470	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
471	NH₂CNH⁺	cyanamide, cn protonated
472	NH₃CN⁺	cyanamide, amine protonated
473	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
474	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
475	CH₃CH₂NH₂	Ethylamine
476	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
477	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
478	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
479	Li₂O	dilithium oxide	¹Σ_g	D_∞h
480	Na₂O	disodium monoxide	¹Σ_g	Linear
481	Na₂O	disodium monoxide	¹A₁	C_2v
482	Na₂S	Sodium sulfide
483	Na₂S	Sodium sulfide
484	LiO₂	Lithium dioxide
485	NaO₂	Sodium superoxide
486	NCO	isocyanato radical	²Π	C_∞v
487	N₂O	Nitrous oxide	¹Σ	C_∞v
488	N₂O^-	Nitrous oxide anion	²A^'	C_s
489	CO₂	Carbon dioxide	¹Σ_g	D_∞h
490	OCS	Carbonyl sulfide	¹Σ	C_∞v
491	CS₂	Carbon disulfide	¹Σ_g	D_∞h
492	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
493	OCSe	Carbonyl selenide	¹Σ	C_∞v
494	SCSe	Carbon sulfide selenide
495	SCTe	Carbon sulfide Telluride
496	NO₂	Nitrogen dioxide	²A₁	C_2v
497	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
498	NSO	sulfinyl amidogen
499	SNO	Nitrogen oxide sulfide
500	O₃	Ozone	¹A₁	C_s

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

HeH⁺

Helium hydride cation

¹Σ

C_∞v

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

Tin atom

Sn⁺

Tin cation

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

SnH₄

Stannane

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

Antimony atom

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

SbH

Antimony monohydride

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

SbH₃

Stibine

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

Tellurium atom

Te⁺

Tellurium atom cation

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

100

HSe

Selenium monohydride

²Π

C_∞v

101

HSe^-

selenium monohydride anion

¹Σ

C_∞v

102

HSe⁺

selenium monohydride cation

³Σ

C_∞v

103

TeH

Telluryl radical

104

H₂O

Water

¹A₁

C_2v

105

H₂O^-

water anion

²A₁

C_2v

106

H₂O^-

water anion

²A^'

C_s

107

H₂O⁺

water cation

²B₁

C_2v

108

HDO

Water-d1

¹A₁

C_2v

109

H₂S

Hydrogen sulfide

¹A₁

C_2v

110

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

111

H₂Se

Hydrogen selenide

¹A₁

C_2v

112

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

113

H₂Te

Hydrogen Telluride

114

H₃O⁺

hydronium cation

¹A₁

C_3v

115

H₃S⁺

Sulfonium cation

¹A₁

C_3v

116

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

117

Fluorine atom

²P

K_h

118

F^-

Fluorine atom anion

¹S

K_h

119

F⁺

Fluorine atom cation

³S

K_h

120

F⁺

Fluorine atom cation

¹D

K_h

121

Chlorine atom

²P

K_h

122

Cl^-

Chlorine atom anion

¹S

K_h

123

Cl⁺

Chlorine atom cation

³P

K_h

124

Cl⁺

Chlorine atom cation

¹D

K_h

125

Bromine atom

²P

K_h

126

Br^-

Bromine atom anion

¹S

K_h

127

Br⁺

Bromine atom cation

³P

K_h

128

I^-

Iodine atom anion

¹S

K_h

129

I⁺

Iodine atom cation

³P

K_h

130

Hydrogen fluoride

¹Σ

C_∞v

131

HF^-

hydrogen fluoride anion

²Σ

C_∞v

132

HF⁺

hydrogen fluoride cation

²Π

C_∞v

133

HCl

Hydrogen chloride

¹Σ

C_∞v

134

HCl^-

hydrogen chloride anion

²Σ

C_∞v

135

HCl⁺

hydrogen chloride cation

²Π

C_∞v

136

HBr

hydrogen bromide

¹Σ

C_∞v

137

HBr^-

hydrogen bromide anion

²Σ

C_∞v

138

HBr⁺

hydrogen bromide cation

²Π

C_∞v

139

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

140

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

141

H₂I⁺

Iodonium

142

Neon atom

143

Krypton atom

¹S

K_h

144

Kr⁺

Krypton cation

²P

K_h

145

Xenon atom

¹S

K_h

146

HeLi⁺

Helium Lithium cation

147

ArH⁺

Argon hydride cation

¹Σ

C_∞v

148

KrH⁺

Protonated Krypton

¹Σ

C_∞v

149

XeH⁺

Xenon, protonated

¹Σ

C_∞v

150

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

151

NaLi

lithium sodium

¹Σ

C_∞v

152

Na₂

Sodium diatomic

¹Σ_g

D_∞h

153

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

154

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

155

NaK⁺

Sodium Potassium diatomic cation

156

BeMg

Beryllium Magnesium

¹Σ

C_∞v

157

LiAl

Lithium Aluminum

158

NaAl

Sodium aluminum

¹Σ

C_∞v

159

BAl

Boron Aluminum

³Σ

C_∞v

160

BGa

Boron Gallium

³Σ

C_∞v

161

AlGa

Aluminum Gallium

³Σ

C_∞v

162

AlGa

Aluminum Gallium

¹Σ

C_∞v

163

HBBH

Diborane(2)

³Σ_G

D_∞h

164

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

165

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

166

B₂H₆

Diborane

¹A_g

D_2h

167

B₂H₆⁺

Diborane cation

168

CaC

Calcium monocarbide

169

BSi

Boron silicide

⁴Σ

C_∞v

170

BSi

Boron silicide

²Σ

C_∞v

171

GeC

Germanium monocarbide

¹Σ

C_∞v

172

SiGe

Silicon Germanium

173

C₂H

Ethynyl radical

²Σ

C_∞v

174

C₂H^-

Ethynyl anion

¹Σ

C_∞v

175

C₂H₂

Acetylene

¹Σ_g

D_∞h

176

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

177

C₂H₂⁺

acetylene cation

178

H₂CC^-

vinylidene anion

179

HCCH^-

acetylene anion

180

HCCH^-

acetylene anion

181

Si₂H₂

disilyne

182

Si₂H₂

disilyne

183

Si₂H₂

disilyne

184

Si₂H₂

disilyne

185

CH₃Li

methyl lithium

¹A₁

C_3v

186

CH₂BH

methyleneborane

¹A₁

C_2v

187

C₂H₃

vinyl

²A^'

C_s

188

C₂H₃^-

vinyl anion

¹A^'

C_s

189

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

190

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

191

C₂H₄

Ethylene

¹A_g

D_2h

192

C₂H₄⁺

Ethylene cation

²B₃

D₂

193

Si₂H₄

Disilene

194

Si₂H₄

Disilene

195

Si₂H₄

Disilene

196

CH₃BH₂

methylborane

¹A^'

C_s

197

C₂H₅

Ethyl radical

²A^'

C_s

198

C₂H₆

Ethane

¹A_1g

D_3d

199

Si₂H₆

disilane

¹E_u

D_3d

200

LiN

Lithium Nitride

³Σ

C_∞v

201

LiP

Lithium monophosphide

202

LiP

Lithium monophosphide

203

MgN

Magnesium Nitride

204

MgN

Magnesium Nitride

205

Boron monophosphide

³Π

C_∞v

206

Boron monophosphide

¹Σ

C_∞v

207

GaP

Gallium monophosphide

³Σ

C_∞v

208

GaP

Gallium monophosphide

¹Σ

C_∞v

209

GaAs

Gallium arsenide

³Π

210

GaAs

Gallium arsenide

¹Σ

211

Cyano radical

²Σ

C_∞v

212

SiP

Silicon monophosphide

²Π

C_∞v

213

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

214

N₂

Nitrogen diatomic

215

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

216

Phosphorus mononitride

¹Σ

C_∞v

217

HCN

Hydrogen cyanide

¹Σ

C_∞v

218

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

219

HNC⁺

hydrogen isocyanide cation

220

HCP⁺

Phosphaethyne cation

221

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

222

LiNH₂

lithium amide

223

HBNH

Boranimine

¹Σ

C_∞v

224

H₂NN

Isodiazene

225

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

226

CH₂NH

Methanimine

¹A^'

C_s

227

CH₂NH⁺

Methanimine cation

228

CHNH₂

aminomethylene

229

CHNH₂⁺

Aminocarbene cation

230

BH₂NH₂

Boranamine

231

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

232

N₂H₄

Hydrazine

¹A

C₂

233

CH₃NH₂

methyl amine

¹A^'

C_s

234

SiH₃NH₂

Silane, amino

235

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

236

BH₃PH₃

borane phosphine

237

BH₃NH₃

borane ammonia

¹A₁

C_3v

238

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

239

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

240

N₂H₇⁺

ammonia ammonium dimer

241

LiSe

Lithium monoselenide

242

CaO

Calcium monoxide

¹Σ

C_∞v

243

CaS

Calcium sulfide

¹Σ

C_∞v

244

boron monoxide

²Σ

C_∞v

245

GaO

Gallium monoxide

²Σ

C_∞v

246

GaS

Gallium monosulfide

247

Carbon monoxide

¹Σ

C_∞v

248

CO^-

carbon monoxide anion

²Π

C_∞v

249

CO⁺

carbon monoxide cation

²Σ

C_∞v

250

SiO

Silicon monoxide

¹Σ

C_∞v

251

SiS

silicon monosulfide

¹Σ

C_∞v

252

CSe

Carbon monoselenide

¹Σ

C_∞v

253

GeO

Germanium monoxide

¹Σ

C_∞v

254

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

255

GeS

Germanium monosulfide

¹Σ

C_∞v

256

SiSe

Silicon Monoselenide

257

SiSe⁺

Silicon Monoselenide cation

258

GeSe

Germanium monoselenide

259

Nitric oxide

²Π

C_∞v

260

NO^-

nitric oxide anion

³Σ

C_∞v

261

NO⁺

nitric oxide cation

¹Σ

C_∞v

262

Mononitrogen monosulfide

²Π

C_∞v

263

Phosphorus monoxide

²Π

C_∞v

264

phosphorus sulfide

²Σ

C_∞v

265

NSe

Nitrogen monoselenide

²Π

C_∞v

266

AsS

Arsenic monosulfide

²Π

C_∞v

267

PSe

Phosphorus monoselenide

²Π

C_∞v

268

AsSe

Arsenic monoselenide

²Π

C_∞v

269

O₂

Oxygen diatomic

³Σ_g

D_∞h

270

O₂^-

oxygen diatomic anion

²Π

D_∞h

271

O₂^--

dioxygen dianion

272

Sulfur monoxide

³Σ

C_∞v

273

Sulfur monoxide

¹Σ

C_∞v

274

SO⁺

sulfur monoxide cation

²Π

C_∞v

275

S₂

Sulfur diatomic

³Σ_g

D_∞h

276

SeO

Selenium monoxide

³Σ

C_∞v

277

TeO

Tellurium monoxide

278

Se₂

Selenium diatomic

³Σ_g

D_∞h

279

Te₂

Tellurium diatomic

280

LiOH

lithium hydroxide

¹Σ

C_∞v

281

KOH

Potassium hydroxide

¹Σ

C_∞v

282

BeOH

beryllium monohydroxide

²A^'

C_s

283

HBO

Boron hydride oxide

¹Σ

C_∞v

284

HBS

hydrogen boron sulfide

¹Σ

C_∞v

285

COH

Hydroxymethylidyne

286

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

287

HCO

Formyl radical

²A^'

C_s

288

HCO^-

formyl anion

¹A^'

C_s

289

HCO⁺

Formyl cation

¹Σ

C_∞v

290

HNO

Nitrosyl hydride

¹A^'

C_s

291

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

292

NOH

Hydroxyimidogen

³A^"

C_s

293

NOH⁺

O-protonated nitric oxide

²A^'

C_s

294

HO₂⁺

Hydroperoxy cation

³A^"

C_s

295

HSO⁺

Sulfur Monoxide, S-protonated

296

SOH

Sulfur Hydroxide

297

SOH⁺

Sulfur Monoxide, protonated

298

H₂CO

Formaldehyde

¹A₁

C_2v

299

H₂CO^-

formaldehyde anion

²A^'

C_s

300

H₂CO^-

formaldehyde anion

301

H₂CO⁺

formaldehyde cation

²B₂

C_2v

302

H₂CS

Thioformaldehyde

¹A₁

C_2v

303

H₂CS^-

thioformaldehyde anion

304

H₂CS^-

thioformaldehyde anion

305

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

306

H₂CSe

Selenoformaldehyde

307

H₂NO

nitroxide

²B₁

C_2v

308

H₂NO

nitroxide

²A^'

C_s

309

H₂O₂

Hydrogen peroxide

¹A

C₂

310

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

311

H₂OO

water oxide

312

HOSH

hydrogen thioperoxide

313

H₂S₂

Disulfane

¹A

C₂

314

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

315

H₂Se₂

hydrogen diselenide

316

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

317

CH₃O^-

methoxy anion

¹A₁

C_3v

318

CH₃O⁺

Methoxy cation

³A₁

C_3v

319

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

320

NH₂OH

hydroxylamine

¹A^'

C_s

321

NH₂OH⁺

Hydroxylamine cation

322

NH₂SH

Thiohydroxylamine

323

NH₂SH

Thiohydroxylamine

324

NH₃S

sulfidoazane

325

CH₃OH

Methyl alcohol

¹A^'

C_s

326

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

327

CH₃SH

Methanethiol

¹A^'

C_s

328

CH₃SH⁺

Methanethiol cation

²A^"

C_s

329

SiH₃OH

silanol

330

NH₂OH₂⁺

protonated hydroxylamine

331

NH₃OH⁺

N-protonated hydroxylamine

332

H₂OH₂O

water dimer

¹A^'

C_s

333

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

334

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

335

LiF

lithium fluoride

¹Σ

C_∞v

336

LiCl

lithium chloride

¹Σ

C_∞v

337

NaF⁺

sodium fluoride cation

²Σ

C_∞v

338

LiBr

Lithium Bromide

¹Σ

C_∞v

339

LiI

Lithium Iodide

340

NaI

Sodium Iodide

341

LiF⁺

lithium fluoride cation

²Π

C_∞v

342

TiCl

Titanium Monochloride

⁴Σ

C_∞v

343

ZnF

Zinc monofluoride

²Σ

C_∞v

344

CaBr

Calcium monobromide

345

Boron monofluoride

¹Σ

C_∞v

346

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

347

GaF

Gallium monofluoride

¹Σ

C_∞v

348

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

349

AlBr

Aluminum monobromide

350

GaCl

Gallium monochloride

¹Σ_G

C_∞v

351

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

352

AlI

Aluminum monoiodide

353

GaBr

Gallium monobromide

354

Fluoromethylidyne

²Π

C_∞v

355

SiF

silicon monofluoride

²Π

C_∞v

356

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

357

SiCl

Clorosilylidyne

²Π

C_∞v

358

CBr

Carbon monobromide

²Π

C_∞v

359

GeF

Germanium monofluoride

²Π

C_∞v

360

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

361

GeCl

Germanium monochloride

²Π

C_∞v

362

GeCl⁺

Germanium monochloride cation

363

SiBr

Silicon monobromide

²Π

C_∞v

364

SiBr⁺

Silicon monobromide cation

365

NCl

nitrogen monochloride

³Σ

C_∞v

366

AsCl

Arsenic monochloride

³Σ

C_∞v

367

PBr

Phosphorus monobromide

368

Oxygen monofluoride

²Π

C_∞v

369

ClO

Monochlorine monoxide

²Π

C_∞v

370

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

371

Monosulfur monofluoride

²Π

C_∞v

372

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

373

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

374

BrO

Bromine monoxide

²Π

C_∞v

375

BrO⁺

Bromine monoxide cation

376

SBr

Sulfur monobromide radical

377

SBr⁺

Sulfur monobromide cation

378

SeCl

Selenium monochloride

²Π

C_∞v

379

Iodine monoxide

380

SeBr

Selenium monobromide

381

BrCl

Bromine monochloride

¹Σ

C_∞v

382

F₂

Fluorine diatomic

¹Σ_g

D_∞h

383

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

384

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

385

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

386

ClF⁺

clorine monofluoride cation

²Π

C_∞v

387

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

388

BrF

Bromine monofluoride

¹Σ

C_∞v

389

Br₂

Bromine diatomic

¹Σ_g

D_∞h

390

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

391

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

392

HCF

Fluoromethylene

¹A^'

C_s

393

HCF

Fluoromethylene

³A^"

C_s

394

HSiF

fluorosilylene

395

HSiCl

Chlorosilylene

396

HSiBr

monobromosilylene

397

HOF

Hypofluorous acid

¹A^'

C_s

398

HOCl

hypochlorous acid

¹A^'

C_s

399

HOCl⁺

hypochlorous acid cation

400

HOI

Hypoiodous acid

401

F₂H⁺

Fluorine, protonated

¹A^'

C_s

402

ClFH⁺

Chlorine fluoride, F-protonated

403

FClH⁺

Chlorine fluoride, Cl-protonated

404

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

405

CH₂Br

bromomethyl radical

406

CH₂F

fluoromethyl radical

²A

C_s

407

CH₂F⁺

fluoromethyl cation

408

CH₂Cl⁺

chloromethyl cation

409

CH₂Cl

chloromethyl radical

²A^'

C_s

410

CH₂Cl

chloromethyl radical

²B₁

C_2v

411

NH₂Cl

chloramine

¹A^'

C_s

412

CH₃F⁺

methyl fluoride cation

413

CH₃F

Methyl fluoride

¹A₁

C_3v

414

CH₃Cl

Methyl chloride

¹A₁

C_3v

415

CH₃Cl⁺

Methyl chloride cation

416

SiH₃F

monofluorosilane

¹A₁

C_3v

417

SiH₃Cl

chlorosilane

¹A₁

C₁

418

CH₃Br

methyl bromide

¹A₁

C_3v

419

GeH₃F

monofluorogermane

420

GeH₃Cl

monochlorogermane

421

SiH₃Br

bromosilane

¹A₁

C_3v

422

SiH₃I

Silyl Iodide

423

NH₃Cl⁺

protonated monochloroammonia

424

CH₃ClH⁺

methyl chloride, protonated

425

NH₄Cl

Ammonium chloride

426

LiNe⁺

Lithium Neon cation

427

Ar₂

Argon diatomic

¹S_g

D_∞h

428

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

429

C₃

carbon trimer

¹Σ_g

D_∞h

430

C₃

carbon trimer

¹A₁

C_2v

431

SiC₂

Silicon dicarbide

432

C₃H₄

cyclopropene

¹A₁

C_2v

433

CH₂CCH₂

allene

¹A₁

D_2d

434

CH₃CCH

propyne

¹A^'

C_3v

435

C₃H₆

Cyclopropane

¹A₁^'

D_3h

436

CH₂CHCH₃

Propene

¹A^'

C_s

437

C₃H₇

n-Propyl radical

²A^"

C₁

438

C₃H₇⁺

cyclopropane, protonated

439

CH₃CHCH₃

Isopropyl radical

²A

C₂

440

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

441

C₃H₈

Propane

¹A₁

C_2v

442

Si₃H₈

trisilane

443

LiCN

lithium cyanide

¹Σ

C*V LiCN

444

KCN

Potassium cyanide

¹Σ

C_∞v

445

KCN

Potassium cyanide

¹Σ

C_∞v

446

KCN

Potassium cyanide

¹A^'

C_s

447

ZnCN

Zinc monocyanide

²Σ

C_∞v

448

ZnNC

Zinc isocyanide

²Σ

C_∞v

449

AlCN

Aluminum monocyanide

450

AlNC

Aluminum isocyanide

451

CNN

Diazocarbene

452

N₃

azide radical

²Π_g

D_∞h

453

N₃⁺

azide cation

³Σ_g

D_∞h

454

N₃⁺

azide cation

³Σ

C_∞v

455

HN₃

hydrogen azide

¹A^'

C_s

456

HN₃⁺

Hydrazoic acid cation

457

HNCNH

diiminomethane

¹A

C₂

458

HNNNH⁺

1,2-Triazadienium

459

NH₂NN⁺

hydrazoic acid, protonated

460

CH₃CN

Acetonitrile

¹A₁

C_3v

461

CH₃CN^-

acetonitrile anion

²E

C_3v

462

CH₃CN^-

acetonitrile anion

²A^'

C_s

463

CHNCH₂

2H-Azirine

464

CHNHCH

1H-Azirine

465

H₂CCNH

Ethenimine

466

H₂CNCH

methyleneaminomethylene

467

HCCNH₂

Ethynamine

468

HCNCH₂⁺

2H-Azirine cation

469

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

470

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

471

NH₂CNH⁺

cyanamide, cn protonated

472

NH₃CN⁺

cyanamide, amine protonated

473

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

474

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

475

CH₃CH₂NH₂

Ethylamine

476

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

477

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

478

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

479

Li₂O

dilithium oxide

¹Σ_g

D_∞h

480

Na₂O

disodium monoxide

¹Σ_g

Linear

481

Na₂O

disodium monoxide

¹A₁

C_2v

482

Na₂S

Sodium sulfide

483

Na₂S

Sodium sulfide

484

LiO₂

Lithium dioxide

485

NaO₂

Sodium superoxide

486

NCO

isocyanato radical

²Π

C_∞v

487

N₂O

Nitrous oxide

¹Σ

C_∞v

488

N₂O^-

Nitrous oxide anion

²A^'

C_s

489

CO₂

Carbon dioxide

¹Σ_g

D_∞h

490

OCS

Carbonyl sulfide

¹Σ

C_∞v

491

CS₂

Carbon disulfide

¹Σ_g

D_∞h

492

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

493

OCSe

Carbonyl selenide

¹Σ

C_∞v

494

SCSe

Carbon sulfide selenide

495

SCTe

Carbon sulfide Telluride

496

NO₂

Nitrogen dioxide

²A₁

C_2v

497

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

498

NSO

sulfinyl amidogen

499

SNO

Nitrogen oxide sulfide

500

O₃

Ozone

¹A₁

C_s

501

SO₂

Sulfur dioxide

¹A₁

C_2v

502

SSO

Disulfur monoxide

¹A^'

C_s

503

S₃

Sulfur trimer

¹A₁

C_2v

504

S₃

Sulfur trimer

505

SeO₂

Selenium dioxide

¹A₁

C_2v

506

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

507

TeO₂

Tellurium Dioxide

508

HCCO

ketenyl radical

²Π

C_∞v

509

HCCO

ketenyl radical

²A^"

C_s

510

HCNO

fulminic acid

¹Σ

C_∞v

511

HNCS

Isothiocyanic acid

512

HNCS

Isothiocyanic acid

513

HSCN

thiocyanic acid

¹A^'

C_s

514

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

515

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

516

HOCO

Hydrocarboxyl radical

¹A^'

cis

517

HOCO

Hydrocarboxyl radical

¹A^'

trans

518

O₃H⁺

protonated ozone

¹A^'

C_s

519

O₃H⁺

protonated ozone

520

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

521

C₂H₂O

Oxirene

¹A₁

C_2v

522

CH₂CO

Ketene

¹A₁

C_2v

523

CH₂CS

Thioketene

524

Be(OH)₂

Beryllium hydroxide

525

Be(OH)₂

Beryllium hydroxide

526

Be(OH)₂

Beryllium hydroxide

527

H₂COO

Dioxymethyl radical

²A^'

C_s

528

H₂COO⁺

dioxymethyl cation

²A^'

C_s

529

HCOOH

Formic acid

¹A^'

C_s

530

HCOOH

Formic acid

531

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

532

BH₃CO

Borane carbonyl

¹A₁

C_3v

533

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

534

CH₂COH⁺

ketene, protonated

535

CH₂NOH

formaldoxime

¹A^'

C_s

536

CH₃NO

nitrosomethane

¹A^'

C_s

537

CNOH₃

1,2-oxaziridine

¹A

C₁

538

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

539

CHSNH₂

thioformamide

540

NHCHSH

Methanimidothioic acid

541

C₂H₄O

Ethylene oxide

¹A₁

C_2v

542

C₂H₄O⁺

ethylene oxide cation

543

CH₃CHO

Acetaldehyde

¹A^'

C_s

544

CH₃CHO⁺

acetaldehyde cation

545

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

546

C₂H₄S

Thiirane

¹A₁

C_2v

547

CH₂CHSH

Ethenethiol

548

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

549

NH₂CHOH⁺

Formamide, O-protonated

550

CH₃SSH

Hydrogen methyl disulfide

551

HSCH₂SH

Methanedithiol

552

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

553

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

554

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

555

NH₂CH₂OH

aminomethanol

556

CH₃CH₂OH

Ethanol

¹A^'

C_s

557

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

558

CH₃CH₂SH

ethanethiol

¹A^'

C_s

559

CH₃CH₂SH

ethanethiol

¹A

C₁

560

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

561

CH₃SCH₃⁺

dimethyl sulfide cation

562

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

563

CNF

iso cyanogen fluoride

¹Σ

C_∞v

564

BrCN

Cyanogen bromide

¹Σ

C_∞v

565

ICN

Cyanogen iodide

¹Σ

C_∞v

566

FBO

Boron monofluoride monoxide

567

BeBr₂

Beryllium bromide

568

CaBr₂

Calcium dibromide

569

BF₂

Boron difluoride radical

²A₁

C_2v

570

FNO

Nitrosyl fluoride

¹A^'

C_s

571

ClNO

Nitrosyl chloride

¹A^'

C_s

572

FNS

Thionitrosyl fluoride

¹A^'

C_s

573

FSN

Thiazyl fluoride

¹A^'

C_s

574

OPCl

Phosphorus oxychloride

575

INO

Nitrosyl iodide

¹A^'

C_s

576

CF₂

Difluoromethylene

¹A₁

D_∞h

577

CFCl

chlorofluoromethylene

¹A^'

C_s

578

SiF₂

Silicon difluoride

¹A₁

C_2v

579

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

580

GeCl₂

Germanium dichloride

¹A₁

C_2v

581

CBr₂

dibromomethylene

¹A₁

C_2v

582

CBr₂

dibromomethylene

³B₁

C_2v

583

FOO⁺

Fluorine dioxide cation

584

OClO

Chlorine dioxide

²B₁

D_∞h

585

OClO^-

Chlorine dioxide anion

¹A^'

C_s

586

ClSO

Sulfur chloride oxide

²A^"

C_s

587

BrOO

Bromine dioxide

588

OBrO

Bromine dioxide radical

²B₁

C_2v

589

PF₂

Phosphorus difluoride

590

PF₂⁺

Phosphorus difluoride cation

591

FClO

chlorosyl fluoride

¹A^'

C_s

592

ClOF

Chlorine hypofluorite

¹A^'

C_s

593

SF₂

sulfur difluoride

¹A₁

C_2v

594

SeF₂

Selenium difluoride

595

SeCl₂

Selenium Dichloride

596

SBr₂

Sulfur dibromide

597

SeBr₂

Selenium dibromide

598

Br₃^-

tribromide anion

599

I₃^-

triiodide

600

SFCl

Sulfur chloride fluoride

601

HCCF

Fluoroacetylene

¹Σ

C_∞v

602

HCCBr

bromoacetylene

¹Σ

C_∞v

603

CHCl₂

dichloromethyl radical

²B₁

C_2v

604

CHCl₂

dichloromethyl radical

²A^'

C_s

605

CHF₂

difluoromethyl radical

²A

C_s

606

CHF₂⁺

difluoromethyl cation

607

CHFCl

Chlorofluoromethyl radical

608

CHFCl⁺

Chlorofluoromethyl cation

609

CHCl₂⁺

dichloromethyl cation

610

CHBr₂

dibromomethyl radical

611

NHF₂

difluoramine

612

NHCl₂

dichloroamine

613

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

614

SiH₂F₂

difluorosilane

615

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

616

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

617

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

618

CH₂FI

fluoroiodomethane

619

CH₂Br₂

dibromomethane

¹A₁

C_2v

620

CH₂ClI

chloroiodomethane

621

CH₂BrI

bromoiodomethane

622

CH₂I₂

Diiodomethane

623

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

624

CH₃MgBr

Methyl Magnesium Bromide

625

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

626

C₂H₃I

Vinyl iodide

627

CH₂FOH

fluoromethanol

628

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

629

CHClCH₃

1-chloroethyl radical

²A

C₁

630

C₂H₅Br

Ethyl bromide

¹A^'

C_s

631

C₂H₅I

Ethyl iodide

632

XeF₂

Xenon difluoride

633

C₄

Carbon tetramer

³Σ_g

D_∞h

634

C₄

Carbon tetramer

635

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

636

C₄H₄

Tetrahedrane

637

C₄H₆

1-Methylcyclopropene

¹A

C₁

638

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

639

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

640

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

641

C₂N₂

Cyanogen

¹Σ_g

D_∞h

642

As₄

Arsenic tetramer

¹A₁

T_d

643

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

644

H₂CNCN

cyanamide, methylene

645

HNCCNH

Ethenediimine

646

CH₃N₃

methyl azide

¹A^'

C_s

647

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

648

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

649

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

650

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

651

C₂H₅CN

ethyl cyanide

¹A^'

C_s

652

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

653

H₂NCHCHNH₂

diaminoethylene

654

CH₇N₃

triaminomethane

655

C₄H₈

cyclobutane

¹A₁

D_2d

656

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

657

N(SiH₃)₃

trisilylamine

658

(CH₃)₃NH⁺

protonated trimethyl amine

659

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

660

K₂O₂

dipotassium dioxide

661

C₃O

Tricarbon monoxide

¹Σ

C_∞v

662

ONNO

NO dimer

¹A_g

trans C2H

663

ONNO

NO dimer

¹A₁

cis C2V

664

S₂N₂

Disulfur dinitride

¹A_G

D_2h

665

CS₃^--

Carbonotrithioate

666

NO₃^-

nitrate anion

¹A₁^'

D_3h

667

SO₃

Sulfur trioxide

¹A₁^'

D_3h

668

SO₃^--

Sulfate dianion

669

S₄

Sulfur tetramer

670

S₄

Sulfur tetramer

671

S₄

Sulfur tetramer

672

TeO₃

Tellurium trioxide

673

HNO₃

Nitric acid

¹A^'

C_s

674

NH₂NO₂

nitramide

¹A^'

C_s

675

C₃H₂O

Propadienal

676

C₃H₂O

Propadienal

677

C₂H₂O₂

Ethanedial

¹A_g

C_2h

678

C₂H₃NO

Nitrosoethylene

679

CH₃NCO

methylisocyante

680

HOCH₂CN

cyanomethanol

681

CH₃NO₂

Methane, nitro-

¹A^'

C_s

682

H₃AlO₃

Aluminum hydroxide

683

CH₂CHCHO

Acrolein

¹A^'

C_s

684

CH₂CHCHO

Acrolein

685

NH₂CONH₂

Urea

¹A₁

C_2v

686

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

687

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

688

CH₂C(OH)NH₂

1-amino vinyl alchohol

689

CH₃C(OH)=NH

Ethaninidic acid

690

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

691

HCONHCH₃

N-methylformamide

¹A^'

CS cis

692

HCONHCH₃

N-methylformamide

¹A^'

CS trans

693

CH₃CSNH₂

Ethanethioamide

694

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

695

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

696

C₃H₅OH

Cyclopropanol

¹A

C₁

697

C₃H₆O

Acetone enol

¹A^'

C_s

698

CH₃CH₂CHO

Propanal

¹A^'

C_s

699

CH₃COCH₃

Acetone

¹A₁

C_2v

700

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

701

C₃H₇OH

1-Propanol

702

Li₂F₂

Lithium fluoride dimer

703

FNO₂

Nitryl fluoride

¹A₁

C_2v

704

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

705

ClONO

chlorine nitrite

¹A^'

CS cis

706

CF₂O

Carbonic difluoride

¹A₁

C_2v

707

CF₂O⁺

Carbonic difluoride cation

708

BF₃⁺

boron trifluoride cation

709

BClF₂

Chlorodifluoroborane

710

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

711

BCl₃⁺

Boron Trichloride cation

712

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

713

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

714

CF₂Cl

difluorochloromethyl radical

715

SiF₃

Silicon trifluoride radical

²A₁

C_3v

716

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

717

CFCl₂

dichlorofluoromethyl radical

718

CBr₃

tribromomethyl radical

719

ClO₂F

Chloryl fluoride

¹A^'

C_s

720

ClOOCl

Dichlorine dioxide

¹A

C₂

721

SSCl₂

Thiothionyl chloride

722

NF₃

Nitrogen trifluoride

¹A₁

C_3v

723

NCl₃

nitrogen trichloride

¹A₁

C_3v

724

SbF₃

Antimony Trifluoride

725

AsCl₃

Arsenous trichloride

¹A₁

C_3v

726

SbCl₃

Antimony Trichloride

727

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

728

NI₃

Nitrogen triiodide

729

PI₃

Phosphorus triiodide

730

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

731

ClF₃

Chlorine trifluoride

¹A₁

C_2v

732

IF₃

iodone trifluoride

733

HClO₃

Chloric Acid

¹A^'

C_s

734

HClO₃

Chloric Acid

¹A

C₁

735

CHF₃

Methane, trifluoro-

¹A₁

C_3v

736

SiHF₃

trifluorosilane

737

CHCl₃

Chloroform

¹A₁

C_3v

738

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

739

CHFClBr

fluorochlorobromomethane

¹A

C₁

740

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

741

CHF₂I

difluoroiodomethane

742

CHBr₂F

dibromofluoromethane

743

CHFClI

fluorochloroiodomethane

744

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

745

AsF₃H⁺

Arsenic trifluoride, protonated

746

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

747

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

748

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

749

CHBrCHBr

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

750

CHBrCHBr

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

751

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

752

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

753

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

754

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

755

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

756

CH₂BrCH₂Cl

1-bromo-2-chloroethane

757

CH₂BrCH₂Cl

1-bromo-2-chloroethane

758

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

759

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

760

CH₂CHCH₂F

Allyl Fluoride

761

CH₂CHCH₂F

Allyl Fluoride

762

CH₃CHCHF

trans-1-Fluoro-1-propene

763

CH₂FCH₂OH

2-fluoroethanol

764

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

765

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

766

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

767

CH₂FCH₂CH₃

1-Fluoropropane

768

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

769

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

770

B₅H₉

pentaborane9

771

C₅H₄

pentatetraene

772

C₅H₆

Propellane

¹A₁

D_3h

773

C₅H₈

Bicyclo[1.1.1]pentane

774

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

775

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

776

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

777

C₄H₅N

Pyrrole

¹A₁

C_2v

778

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

779

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

780

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

781

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

782

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

783

B₂O₃

diboron trioxide

784

B₂O₃

diboron trioxide

785

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

786

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

787

CHOOCHO

diformyl ether

788

C₃H₃NO

Isoxazole

¹A^'

C_s

789

C₃H₃NS

Thiazole

790

C₄H₄O

Furan

¹A₁

C₂

791

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

792

C₄H₄Se

selenophene

793

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

794

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

795

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

796

CH₂CHSCHCH₂

Divinyl sulfide

797

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

798

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

799

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

800

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

801

C₄H₁₀O

Methyl propyl ether

¹A

C₁

802

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

803

C₄H₉SH

1-Butanethiol

804

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

805

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

806

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

807

GeF₄

Germanium tetrafluoride

¹A₁

T_d

808

CCl₄

Carbon tetrachloride

¹A₁

T_d

809

CBrCl₂F

bromodichlorofluoromethane

810

CBr₂ClF

dibromochlorofluoromethane

811

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

812

CFBr₃

fluorotribromomethane

¹A₁

C_3v

813

CFClBrI

fluorochlorobromoiodomethane

814

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

815

CF₂I₂

difluorodiiodomethane

816

CBr₄

Carbon tetrabromide

¹A₁

T_d

817

CCl₂I₂

dichlorodiiodomethane

818

SiBr₄

Silicon tetrabromide

¹A₁

T_d

819

GeBr₄

Germanium tetrabromide

820

CI₄

tetraiodomethane

821

SiI₄

silicon tetraiodide

822

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

823

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

824

SeF₄

Selenium tetrafluoride

825

SCl₄

Sulfur tetrachloride

826

CH₂ClCCCl

1,3-dichloropropyne

827

CHCl₂CCH

3,3-dichloropropyne

828

CHCl₂CHO

dichloroacetaldehyde

829

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

830

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

831

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

832

CH₂FCH₂CH₂F

1,3-difluoropropane

833

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

834

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

835

XeF₄

Xenon tetrafluoride

836

C₂H₂N₂O

Furazan

837

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

838

C₆H₆

Prismane

839

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

840

C₆H₆

Benzene

¹A_1g

D_6h

841

C₆H₆

Benzvalene

¹A₁

C_2v

842

C₆H₆

Dewar Benzene

843

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

844

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

845

C₆H₁₀

3-Hexyne

¹A₁

C_2v

846

N₃P₃

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

847

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

848

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

849

C₃H₂O₃

vinylene carbonate

850

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

851

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

852

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

853

C₅H₆O

2H-Pyran

854

C₅H₆O

Pentadienal

855

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

856

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

857

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

858

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

859

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

860

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

861

C₄F₂

difluorobutadiyne

862

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

863

C₂ClF₃

Ethene, chlorotrifluoro-

864

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

865

CFClCClF

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

¹A_G

C_2h

866

CFClCFCl

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

¹A₁

C_2v

867

C₂Br₄

tetrabromoethene

868

SiF₅^-

silicon pentafluoride anion

869

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

870

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

871

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

872

IF₅

pentafluoroiodine

873

CHFClCHClF

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

¹A_G

C_i

874

CHFClCHFCl

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

¹A

C₂

875

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

876

CHCl₂CHCl₂

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

877

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

878

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

879

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

880

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

881

C₄H₈O₂

Butanoic acid

¹A

C₁

882

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

883

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

884

CH(CN)₃

tricyanomethane

885

HN=C=C(CN)₂

Dicyanoketenimine

886

C₅H₄O₂

furfural

¹A^'

OCCO cis

887

C₅H₄O₂

furfural

¹A^'

OCCO trans

888

C₇H₁₀

Norbornene

889

C₆H₁₂O

Oxepane

890

F₂CCCF₂

tetrafluoroallene

891

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

892

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

893

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

894

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

895

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

896

C₈H₈

cubane

¹A_1G

O_h

897

S₄N₄

Tetrasulfur tetranitride

898

C₆H₅CHO

benzaldehyde

¹A^'

C_s

899

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

900

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

901

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

902

C₆H₄Cl₂

1,4-dichlorobenzene

903

C₆H₅NO

nitrosobenzene

¹A^'

C_s

904

C₉H₂₀

Nonane

¹A₁

C_2v

905

C₃F₆

hexafluoropropene

906

C₈H₁₈O

1-Octanol

907

C₁₀H₈

naphthalene

¹A_g

D_2h

908

C₁₀H₁₀

bullvalene

909

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

910

C₁₂H₈

biphenylene

¹A_g

D_2h

911

S₂F₁₀

disulphur decafluoride

912

C₁₃H₁₀

Fluorene

913

C₁₄H₁₄

Bibenzyl

¹A

C₂

914

C₆H₅COC₆H₅

benzophenone

¹A

C₂

915

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	he
10	He^-	Helium atom anion	he-
11	He⁺	Helium atom cation	he+
12	HeH	Helium hydride	heh
13	He₂⁺	helium diatomic cation	he2+
14	Li	Lithium atom	li
15	Li⁺	Lithium atom cation	li+
16	Na	Sodium atom	na
17	Na^-	Sodium atom anion	na-
18	Na⁺	Sodium atom cation	na+
19	K^-	Potassium atom anion	k-
20	K⁺	Potassium atom cation	k+
21	Cu	Copper atom	cu
22	Cu^-	Copper atom anion	cu-
23	Cu⁺	Copper atom cation	cu+
24	LiH	Lithium Hydride	lih
25	LiH^-	lithium hydride anion	lih-
26	NaH	sodium hydride	nah
27	NaH^-	sodium hydride anion	nah-
28	NaH⁺	sodium hydride cation	nah+
29	KH⁺	Potassium hydrogen cation	kh+
30	CuH	Copper monohydride	cuh
31	Be	Beryllium atom	be
32	Be^-	Beryllium atom anion	be-
33	Be⁺	Beryllium atom cation	be+
34	Mg	Magnesium atom	mg
35	Mg^-	Magnesium atom anion	mg-
36	Mg⁺	Magnesium atom cation	mg+
37	Ca	Calcium atom	ca
38	Ca^-	Calcium atom anion	ca-
39	Ca⁺	Calcium atom cation	ca+
40	Zn	Zinc atom	zn
41	Zn^-	Zinc atom anion	zn-
42	Zn⁺	Zinc atom cation	zn+
43	BeH	beryllium monohydride	beh
44	BeH^-	berylium monohydride anion	beh-
45	BeH⁺	beryllium monohydride cation	beh+
46	MgH^-	magnesium monohydride anion	mgh-
47	MgH⁺	magnesium monohydride cation	mgh+
48	CaH	Calcium monohydride	cah
49	CaH⁺	Calcium monohydride cation	cah+
50	TiH	Titanium monohydride	tih
51	ZnH	Zinc monohydride	znh
52	BeH₂	beryllium dihydride	beh2
53	CaH₂	Calcium Hydride	cah2
54	ZnH₂	Zinc hydride	znh2
55	B	Boron atom	b
56	B^-	Boron atom anion	b-
57	B⁺	Boron atom cation	b+
58	Sc	Scandium atom	sc
59	Sc⁺	Scandium cation	sc+
60	BH^-	boron monohydride anion	bh-
61	BH⁺	boron monohydride cation	bh+
62	AlH	aluminum monohydride	alh
63	AlH^-	aluminum monohydride anion	alh-
64	AlH⁺	aluminum monohydride cation	alh+
65	ScH	Scandium monohydride	sch
66	BH₂	boron dihydride	bh2
67	BH₂^-	boron dihydride anion	bh2-
68	BH₂⁺	Boron dihydride cation	bh2+
69	AlH₂	aluminum dihydride	alh2
70	AlH₂^-	aluminum dihydride anion	alh2-
71	AlH₂⁺	aluminum dihydride cation	alh2+
72	BH₃	boron trihydride	bh3
73	BH₃^-	boron trihydride anion	bh3-
74	AlH₃⁺	aluminum trihydride cation	alh3+
75	ScH₃	Scandium trihydride	sch3
76	GaH₃	Gallium trihydride	gah3
77	AlH₄^-	Aluminum tetrahydride anion	alh4-
78	C^-	Carbon atom anion	c-
79	C⁺	Carbon atom cation	c+
80	Si	Silicon atom	si
81	Si⁺	Silicon atom cation	si+
82	Ti	Titanium atom	ti
83	Ti^-	Titanium atom anion	ti-
84	Ti⁺	Titanium atom cation	ti+
85	CH^-	methylidyne anion	ch-
86	CH⁺	Methylidyne cation	ch+
87	SiH^-	silicon monohydride anion	sih-
88	CH₂	Methylene	ch2
89	CH₂⁺	methylene cation	ch2+
90	SiH₂	silicon dihydride	sih2
91	SiH₂^-	silicon dihydride anion	sih2-
92	SiH₂⁺	silicon dihydride cation	sih2+
93	GeH₂^-	germylene anion	geh2-
94	CH₃^-	methyl anion	ch3-
95	CH₃⁺	methyl cation	ch3+
96	SiH₃^-	Silyl anion	sih3-
97	CD₄	methane-d4	cd4
98	CH₂D₂	methane-d2	ch2d2
99	CH₃D	methane-d	ch3d
100	CH₄⁺	Methane cation	ch4+
101	CHD₃	methane-d3	chd3
102	SiH₄⁺	Silane cation	sih4+
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	NH	Imidogen	nh
109	NH^-	Imidogen anion	nh-
110	NH⁺	imidogen cation	nh+
111	PH^-	phosphorus monohydride anion	ph-
112	PH⁺	phosphorus monohydride cation	ph+
113	AsH⁺	Arsenic monohydride cation	ash+
114	ND₂	Amidogen-d2	nd2
115	NH₂^-	amino anion	nh2-
116	PH₂	Phosphino radical	ph2
117	PH₂^-	Phosphino anion	ph2-
118	PH₂⁺	Phosphino cation	ph2+
119	AsH₂	Arsenic dihydride	ash2
120	AsH₂⁺	Arsenic dihydride cation	ash2+
121	ND₃	Ammonia-d3	nd3
122	NH₃⁺	ammonia cation	nh3+
123	O^-	Oxygen atom anion	o-
124	O⁺	Oxygen atom cation	o+
125	Cr	Chromium atom	cr
126	DO	Hydroxyl-d	od
127	DS	Mercapto-d	ds
128	HS	Mercapto radical	hs
129	D₂O	Deuterium oxide	d2o
130	D₂S	Hydrogen sulfide-d2	d2s
131	H₂S^-	Hydrogen sulfide anion	h2s-
132	Mn	Manganese atom	mn
133	I	Iodine atom	iodine
134	DF	Hydrofluoric acid-d	df
135	DCl	Hydrochloric acid-d	dcl
136	HI	Hydrogen iodide	hi
137	HI⁺	Hydrogen iodide cation	hi+
138	H₂F⁺	dihydrogen fluoride cation	h2f+
139	Ne	Neon atom	ne
140	Ne^-	Neon atom anion	ne-
141	Ne⁺	Neon atom cation	ne+
142	Ar	Argon atom	ar
143	Ar^-	Argon atom anion	ar-
144	Ar⁺	Argon atom cation	ar+
145	Fe	Iron atom	fe
146	NeH	neon hydrogen	neh
147	NeH⁺	neon hydrogen cation	neh+
148	Co	Cobalt atom	cobalt
149	Ni	Nickel atom	ni
150	Li₂	Lithium diatomic	li2
151	Li₂^-	lithium diatomic anion	li2-
152	Li₂⁺	lithium diatomic cation	li2+
153	NaLi^-	lithium sodium anion	lina-
154	NaLi⁺	lithium sodium cation	lina+
155	LiK	Lithium Potassium	lik
156	NaK	Sodium Potassium	nak
157	K₂	Potassium diatomic	k2
158	Cu₂	Copper diatomic	cu2
159	LiBe	Lithium Beryllium	libe
160	LiMg	Lithium magnesium	limg
161	NaBe	Sodium Beryllium	nabe
162	NaMg	Sodium Magnesium	namg
163	Be₂	Beryllium diatomic	be2
164	Be₂^-	Beryllium diatomic anion	be2-
165	Be₂⁺	Beryllium diatomic cation	be2+
166	Mg₂	Magnesium diatomic	mg2
167	Mg₂^-	magnesium diatomic anion	mg2-
168	Mg₂⁺	magnesium diatomic cation	mg2+
169	Ca₂	Calcium diatomic	ca2
170	LiB	Lithium boride	lib
171	BeB	Beryllium monoboride	beb
172	B₂	Boron diatomic	b2
173	B₂^-	Boron diatomic anion	b2-
174	B₂⁺	Boron diatomic cation	b2+
175	Al₂	Aluminum diatomic	al2
176	Al₂^-	aluminum diatomic anion	al2-
177	Al₂⁺	aluminum diatomic cation	al2+
178	Ga₂	Gallium diatomic	ga2
179	LiBH₄	Lithium borohydride	libh4
180	Al₂H₆	dialane	al2h6
181	Ga₂H₆	digallane	ga2h6
182	LiC	Lithium Carbide	lic
183	BeC	Beryllium Carbide	bec
184	BC	boron monocarbide	bc
185	BC^-	boron monocarbide anion	bc-
186	BC⁺	boron monocarbide cation	bc+
187	AlC	Aluminum carbide	alc
188	C₂	Carbon diatomic	c2
189	C₂^-	carbon diatomic anion	c2-
190	C₂⁺	carbon diatomic cation	c2+
191	SiC	silicon monocarbide	sic
192	SiC^-	silicon monocarbide anion	sic-
193	SiC⁺	silicon monocarbide cation	sic+
194	Si₂	Silicon diatomic	si2
195	Si₂^-	silcon diatomic anion	si2-
196	Si₂⁺	silcon diatomic cation	si2+
197	Ge₂	Germanium diatomic	ge2
198	C₂H⁺	Ethynyl cation	c2h+
199	ZnCH₂	Zinc methylene	znch2
200	CCH₂	vinylidene	vinylidene
201	CuCH₃	monomethyl copper	cuch3
202	ZnCH₃	Zinc monomethyl	znch3
203	C₂H₄^-	Ethylene anion	c2h4-
204	CH₃CH	methylmethylene	ch3ch
205	CH₂SiH₂	silaethylene	ch2sih2
206	C₂H₅^-	Ethyl anion	c2h5-
207	C₂H₅⁺	Ethyl cation	c2h5+
208	C₂H₆⁺	ethane cation	c2h6+
209	CH₃SiH₃	methyl silane	ch3sih3
210	GeH₃CH₃	methyl germane	geh3ch3
211	C₂H₇⁺	Ethane, protonated	c2h7+
212	LiN⁺	Lithium Nitride cation	lin+
213	BeN	Beryllium mononitride	ben
214	BeN^-	Beryllium mononitride anion	ben-
215	BeN⁺	Beryllium mononitride cation	ben+
216	BN^-	boron nitride anion	bn-
217	AlN^-	aluminum mononitride anion	aln-
218	AlN⁺	aluminum mononitride cation	aln+
219	AlP	Aluminum monophosphide	alp
220	GaN	Gallium mononitride	gan
221	BN	boron nitride	bn
222	BN⁺	boron nitride cation	bn+
223	AlN	Aluminum nitride	aln
224	CN^-	cyanide anion	cn-
225	CN⁺	Cyano cation	cn+
226	CP	Carbon monophosphide	cp
227	CP^-	carbon monophosphide anion	cp-
228	CP⁺	carbon monophosphide cation	cp+
229	SiN	Silicon nitride	sin
230	SiN^-	silicon mononitride anion	sin-
231	SiN⁺	silicon mononitride cation	sin+
232	SiP^-	Silicon monophosphide anion	sip-
233	SiP⁺	Silicon monophosphide cation	sip+
234	TiN	Titanium mononitride	tin
235	N₂⁺	diatomic nitrogen cation	n2+
236	PN^-	phosphorus nitride anion	pn-
237	PN⁺	phosphorus nitride cation	pn+
238	P₂	Phosphorus diatomic	p2
239	P₂^-	phosphorus diatomic anion	p2-
240	P₂⁺	phosphorus diatomic cation	p2+
241	AsN	Arsenic mononitride	asn
242	AsP	Arsenic monophosphide	asp
243	SbN	Antimony nitride	sbn
244	As₂	Arsenic diatomic	as2
245	HNB	hydrogen nitrogen boron	hnb
246	HNC	hydrogen isocyanide	hnc
247	HCN^-	Hydrogen cyanide anion	hcn-
248	HCP	Phosphaethyne	hcp
249	NNH	Dinitrogen monohydride	nnh
250	HPO	Hydrogen phosphorus oxide	hpo
251	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
252	CNH₂	Aminomethylidyne radical	cnh2
253	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
254	H₂CN	Dihydrogen cyanide radical	h2cn
255	H₂CN⁺	hydrocyanonium cation	h2cn+
256	HCNH	methyleneazane	hcnh
257	HCNH⁺	N-protonated HCN	hcnh+
258	N₂H₂	(E)-diazene	n2h2
259	N₂H₂	(Z)-Diazene	n2h2z
260	CH₂PH	Phosphaethene	ch3p
261	N₂H₄⁺	hydrazine cation	n2h4+
262	P₂H₄	Diphosphine	p2h4
263	CH₃NH₂⁺	methyl amine cation	ch3nh2+
264	CH₃PH₂	Methyl phosphine	ch3ph2
265	CH₃NH₃⁺	protonated methylamine	ch3nh3+
266	NH₃NH₃	Ammonia Dimer	nh3nh3
267	LiO	lithium oxide	lio
268	LiO^-	lithium oxide anion	lio-
269	LiO⁺	lithium oxide cation	lio+
270	LiS	Lithium monosulfide	lis
271	LiS⁺	Lithium sulfide cation	lis+
272	NaO	sodium monoxide	nao
273	NaO^-	sodium oxide anion	nao-
274	NaO⁺	sodium oxide cation	nao+
275	KO	Potassium monoxide	ko
276	KO⁺	Potassium monoxide cation	ko+
277	NaS	Sodium sulfide	nas
278	CuO	Copper Monoxide	cuo
279	BeO	beryllium oxide	beo
280	BeO^-	Beryllium monoxide anion	beo-
281	BeO⁺	Beryllium monoxide cation	beo+
282	BeS	beryllium sulfide	bes
283	MgO	magnesium oxide	mgo
284	MgO^-	magnesium oxide anion	mgo-
285	MgO⁺	magnesium oxide cation	mgo+
286	MgS	magnesium sulfide	mgs
287	MgS^-	magnesium sulfide anion	mgs-
288	MgS⁺	magnesium sulfide cation	mgs+
289	ZnO	zinc monoxide	zno
290	ZnS	Zinc sulfide	zns
291	BeS^-	Beryllium monosulfide anion	bes-
292	BeS⁺	Beryllium monosulfide cation	bes+
293	BO^-	boron monoxide anion	bo-
294	AlO	Aluminum monoxide	alo
295	AlO^-	Aluminum monoxide anion	alo-
296	AlO⁺	aluminum monoxide cation	alo+
297	BS	boron sulfide	bs
298	BS^-	boron monosulfide anion	bs-
299	BS⁺	boron monosulfide cation	bs+
300	AlS	Aluminum sulfide	als
301	AlS^-	aluminum monosulfide anion	als-
302	AlS⁺	aluminum monosulfide cation	als+
303	ScO	Scandium monoxide	sco
304	BO⁺	boron monoxide cation	bo+
305	CS	carbon monosulfide	cs
306	CS^-	carbon monosulfide anion	cs-
307	CS⁺	carbon monosulfide cation	cs+
308	SiO^-	silicon monoxide anion	sio-
309	SiO⁺	silicon monoxide cation	sio+
310	SiS^-	silicon monosulfide anion	sis-
311	SiS⁺	silicon monosulfide cation	sis+
312	TiO	Titanium monoxide	tio
313	CSe^-	Carbon monoselenide anion	cse-
314	CSe⁺	Carbon monoselenide cation	cse+
315	NS^-	nitrogen sulfide anion	ns-
316	NS⁺	nitrogen sulfide cation	ns+
317	PO^-	phosphorus monoxide anion	po-
318	PO⁺	phosphorus monoxide cation	po+
319	PS^-	phosphorus monosulfide anion	ps-
320	PS⁺	phosphorus monosulfide cation	ps+
321	VO	Vanadium monoxide	vo
322	AsO	Arsenic monoxide	aso
323	O₂⁺	diatomic oxygen cation	o2+
324	SO^-	sulfur monoxide anion	so-
325	S₂^-	sulfur diatomic anion	s2-
326	S₂⁺	sulfur diatomic cation	s2+
327	SeO^-	selenium monoxide anion	seo-
328	SeO⁺	selenium monoxide cation	seo+
329	SeS	Selenium monosulfide	ses
330	SeS^-	selenium monosulfide anion	ses-
331	SeS⁺	selenium monosulfide cation	ses+
332	Se₂^-	selenium diatomic anion	se2-
333	Se₂⁺	selenium diatomic cation	se2+
334	NaOH	sodium hydroxide	naoh
335	MgOH	magnesium hydroxide	mgoh
336	CaOH	Calcium monohydroxide	caoh
337	HCS	Thioformyl radical	hcs
338	HCS^-	Thioformyl anion	hcs-
339	HCS⁺	Thioformyl cation	hcs+
340	HNO^-	Nitrosyl hydride anion	hno-
341	HNS	Sulfur imide	hns
342	HNS^-	Sulfur imide anion	hns-
343	HO₂	Hydroperoxy radical	ho2
344	HO₂^-	Hydroperoxy anion	ho2-
345	HS₂	Thiosulfeno radical	hs2
346	HOCH	hydroxycarbene	hoch
347	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
348	CH₂OH	Hydroxymethyl radical	ch2oh
349	CH₃O	Methoxy radical	ch3o
350	CH₃S	thiomethoxy	ch3s
351	NH₃O	Ammonia Oxide	nh3o
352	H₂POH	Phosphinous acid	h2poh
353	H₃PO	Phosphine oxide	h3po
354	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
355	CH₃OH^-	Methyl alcohol anion	ch3oh-
356	CH₃SeH	Methane selenol	ch3seh
357	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
358	H₂ONH₃	Water Ammonia Dimer	h2onh3
359	LiCl^-	lithium chloride anion	licl-
360	LiCl⁺	lithium chloride cation	licl+
361	NaF	sodium fluoride	naf
362	NaF^-	sodium fluoride anion	naf-
363	KF	Potassium Fluoride	kf
364	NaCl	Sodium Chloride	nacl
365	NaCl^-	sodium chloride anion	nacl-
366	NaCl⁺	sodium chloride cation	nacl+
367	KCl	Potassium Chloride	kcl
368	CuF	Copper monofluoride	cuf
369	LiBr^-	lithium bromide anion	libr-
370	LiBr⁺	lithium bromide cation	libr+
371	CuCl	Copper monochloride	cucl
372	NaBr	Sodium Bromide	nabr
373	NaBr^-	sodium bromide anion	nabr-
374	NaBr⁺	sodium bromide cation	nabr+
375	KBr	Potassium Bromide	kbr
376	KI	Potassium Iodide	ki
377	LiF^-	lithium fluoride anion	lif-
378	BeF	Beryllium monofluoride	bef
379	BeF^-	Beryllium monofluoride anion	bef-
380	BeF⁺	Beryllium monofluoride cation	bef+
381	BeCl	beryllium monochloride	becl
382	MgF	Magnesium monofluoride	mgf
383	MgF^-	magnesium fluoride anion	mgf-
384	MgF⁺	magnesium fluoride cation	mgf+
385	CaF	Calcium monofluoride	caf
386	MgCl	magnesium monochloride	mgcl
387	MgCl^-	magnesium monochloride anion	mgcl-
388	MgCl⁺	magnesium monochloride cation	mgcl+
389	CaCl	calcium monochloride	cacl
390	ZnF^-	Zinc monofluoride anion	znf-
391	ZnF⁺	Zinc monofluoride cation	znf+
392	ZnCl	Zinc monochloride	zncl
393	BeCl^-	beryllium monochloride anion	becl-
394	BeCl⁺	beryllium monochloride cation	becl+
395	BF^-	Boron monofluoride anion	bf-
396	BF⁺	Boron monofluoride cation	bf+
397	AlF^-	Aluminum monofluoride anion	alf-
398	AlF⁺	Aluminum monofluoride cation	alf+
399	BCl	boron monochloride	bcl
400	BCl^-	boron monochloride anion	bcl-
401	BCl⁺	boron monochloride cation	bcl+
402	AlCl	Aluminum monochloride	alcl
403	AlCl^-	aluminum monochloride anion	alcl-
404	AlCl⁺	aluminum monochloride cation	alcl+
405	ScF	Scandium monofluoride	scf
406	BBr	Boron monobromide	bbr
407	CF^-	carbon monofluoride anion	cf-
408	CF⁺	carbon monofluoride cation	cf+
409	CCl	carbon monochloride	ccl
410	CCl^-	carbon monochloride anion	ccl-
411	CCl⁺	carbon monochloride cation	ccl+
412	SiF^-	silicon monofluoride anion	sif-
413	SiCl^-	silicon monochloride anion	sicl-
414	SiCl⁺	silicon monochloride cation	sicl+
415	NF	nitrogen fluoride	nf
416	NF^-	nitrogen monofluorine anion	nf-
417	NF⁺	nitrogen monofluoirde cation	nf+
418	NCl^-	nitrogen monochloride anion	ncl-
419	NCl⁺	nitrogen monochloride cation	ncl+
420	PF	phosphorus monofluoride	pf
421	PF^-	phosphorus monofluoride anion	pf-
422	PF⁺	phosphorus monofluoride cation	pf+
423	PCl	phosphorus chloride	pcl
424	PCl^-	phosphorus monochloride anion	pcl-
425	PCl⁺	phosphorus monochloride cation	pcl+
426	AsF	Arsenic monofluoride	asf
427	NBr	nitrogen monobromide	nbr
428	SbF	Antimony monofluoride	sbf
429	SbCl	Antimony monochloride	sbcl
430	FO^-	flourine oxide anion	fo-
431	FO⁺	fluorine monoxide cation	fo+
432	ClO^-	chlorine monoxide anion	clo-
433	SF^-	sulfur monofluoride anion	sf-
434	SCl	sulfur monochloride	scl
435	SCl^-	sulfur monochloride anion	scl-
436	BrO^-	Bromine monoxide anion	bro-
437	SeF	Selenium monofluoride	sef
438	ClF^-	clorine monofluoride anion	clf-
439	Cl₂	Chlorine diatomic	cl2
440	Cl₂^-	chlorine diatomic anion	cl2-
441	BrF^-	bromine fluoride anion	brf-
442	BrF⁺	bromine fluoride cation	brf+
443	BrCl^-	bromine chloride anion	brcl-
444	BrCl⁺	bromine chloride cation	brcl+
445	IF	Iodine monofluoride	if
446	ICl	Iodine monochloride	icl
447	IBr	Iodine monobromide	ibr
448	I₂	Iodine diatomic	i2
449	I₂⁺	Iodine diatomic cation	i2+
450	HCCl	Chloromethylene	hccl
451	CHBr	bromomethylene	chbr
452	DOCl	Hypochlorous acid-d	docl
453	HOBr	Hypobromous acid	hobr
454	HOBr⁺	Hypobromous acid cation	hobr+
455	FHF	Hydrogen difluoride	fhf
456	FHF^-	Hydrogen difluoride anion	fhf-
457	NH₂F	monofluoroamine	nh2f
458	H₂F₂	Hydrogen fluoride dimer	h2f2
459	CD₃F	methylfluoride-d3	cd3f
460	CD₃Cl	methyl chloride d3	cd3cl
461	CH₃I	methyl iodide	ch3i
462	Ne₂	Neon diatomic	ne2
463	Ne₂⁺	Neon diatomic cation	ne2+
464	Li₃	Lithium trimer	li3
465	Li₃⁺	Lithium trimer cation	li3+
466	C₃⁺	carbon trimer cation	c3+
467	C₃H₃	cyclopropenyl radical	cpr
468	C₃H₃	Propargyl radical	propargyl
469	C₃H₃^-	Propargyl anion	c3h3-
470	C₃H₃⁺	cyclopropenyl cation	cpr+
471	C₃H₃⁺	Propargyl cation	c3h3+
472	C₃H₅	Allyl radical	allyl
473	C₃H₅⁺	Allyl cation	allyl+
474	CH₃CHCH	1-propenyl radical	ch3chch
475	Zn(CH₃)₂	dimethyl zinc	dmz
476	SiH₂(CH₃)₂	dimethylsilane	dms
477	NaCN	Sodium Cyanide	nacn
478	CuCN	Copper cyanide	cucn
479	CN₂	3H-Diazirin-3-ylidene	cn2
480	NCN	Cyanoimidogen	ncn
481	N₃^-	azide anion	n3-
482	HCCN	cyanomethylene	hccn
483	HCNN	diazomethyl radical	hcnn
484	CH₂N₂	diazirine	ch2n2
485	CH₂NN	diazomethane	ch2nn
486	NH₂CN	cyanamide	cyanamide
487	CH₃CN⁺	Acetonitrile cation	ch3cn+
488	CH₃NC	methyl isocyanide	ch3nc
489	CH₂CHNH	vinylazine	ch2chnh
490	CH₃CHN	methylmethaniminyl radical	ch3chn
491	NHCHNH₂	aminomethanimine	cn2h4
492	C₂H₅N	Aziridine	c2h5n
493	CH₂CHNH₂	aminoethene	aminoethene
494	CH₂NCH₃	N-methylmethanimine	nmm
495	CH₃CHNH	ethanimine	ethanimine
496	NH₂BHNH₂	diaminoborane	nh2bhnh2
497	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
498	CH₃NHCH₃	Dimethylamine	ch3nhch3
499	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
500	Li₂O⁺	dilithium oxide cation	li2o+

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+

Helium atom

He^-

Helium atom anion

he-

He⁺

Helium atom cation

he+

HeH

Helium hydride

heh

He₂⁺

helium diatomic cation

he2+

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+

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

100

CH₄⁺

Methane cation

ch4+

101

CHD₃

methane-d3

chd3

102

SiH₄⁺

Silane cation

sih4+

103

N^-

Nitrogen atom anion

104

N⁺

Nitrogen atom cation

105

P^-

Phosphorus atom anion

106

P⁺

Phosphorus atom cation

107

Vanadium atom

108

Imidogen

109

NH^-

Imidogen anion

nh-

110

NH⁺

imidogen cation

nh+

111

PH^-

phosphorus monohydride anion

ph-

112

PH⁺

phosphorus monohydride cation

ph+

113

AsH⁺

Arsenic monohydride cation

ash+

114

ND₂

Amidogen-d2

nd2

115

NH₂^-

amino anion

nh2-

116

PH₂

Phosphino radical

ph2

117

PH₂^-

Phosphino anion

ph2-

118

PH₂⁺

Phosphino cation

ph2+

119

AsH₂

Arsenic dihydride

ash2

120

AsH₂⁺

Arsenic dihydride cation

ash2+

121

ND₃

Ammonia-d3

nd3

122

NH₃⁺

ammonia cation

nh3+

123

O^-

Oxygen atom anion

124

O⁺

Oxygen atom cation

125

Chromium atom

126

Hydroxyl-d

127

Mercapto-d

128

Mercapto radical

129

D₂O

Deuterium oxide

d2o

130

D₂S

Hydrogen sulfide-d2

d2s

131

H₂S^-

Hydrogen sulfide anion

h2s-

132

Manganese atom

133

Iodine atom

iodine

134

Hydrofluoric acid-d

135

DCl

Hydrochloric acid-d

dcl

136

Hydrogen iodide

137

HI⁺

Hydrogen iodide cation

hi+

138

H₂F⁺

dihydrogen fluoride cation

h2f+

139

Neon atom

140

Ne^-

Neon atom anion

ne-

141

Ne⁺

Neon atom cation

ne+

142

Argon atom

143

Ar^-

Argon atom anion

ar-

144

Ar⁺

Argon atom cation

ar+

145

Iron atom

146

NeH

neon hydrogen

neh

147

NeH⁺

neon hydrogen cation

neh+

148

Cobalt atom

cobalt

149

Nickel atom

150

Li₂

Lithium diatomic

li2

151

Li₂^-

lithium diatomic anion

li2-

152

Li₂⁺

lithium diatomic cation

li2+

153

NaLi^-

lithium sodium anion

lina-

154

NaLi⁺

lithium sodium cation

lina+

155

LiK

Lithium Potassium

lik

156

NaK

Sodium Potassium

nak

157

K₂

Potassium diatomic

158

Cu₂

Copper diatomic

cu2

159

LiBe

Lithium Beryllium

libe

160

LiMg

Lithium magnesium

limg

161

NaBe

Sodium Beryllium

nabe

162

NaMg

Sodium Magnesium

namg

163

Be₂

Beryllium diatomic

be2

164

Be₂^-

Beryllium diatomic anion

be2-

165

Be₂⁺

Beryllium diatomic cation

be2+

166

Mg₂

Magnesium diatomic

mg2

167

Mg₂^-

magnesium diatomic anion

mg2-

168

Mg₂⁺

magnesium diatomic cation

mg2+

169

Ca₂

Calcium diatomic

ca2

170

LiB

Lithium boride

lib

171

BeB

Beryllium monoboride

beb

172

B₂

Boron diatomic

173

B₂^-

Boron diatomic anion

b2-

174

B₂⁺

Boron diatomic cation

b2+

175

Al₂

Aluminum diatomic

al2

176

Al₂^-

aluminum diatomic anion

al2-

177

Al₂⁺

aluminum diatomic cation

al2+

178

Ga₂

Gallium diatomic

ga2

179

LiBH₄

Lithium borohydride

libh4

180

Al₂H₆

dialane

al2h6

181

Ga₂H₆

digallane

ga2h6

182

LiC

Lithium Carbide

lic

183

BeC

Beryllium Carbide

bec

184

boron monocarbide

185

BC^-

boron monocarbide anion

bc-

186

BC⁺

boron monocarbide cation

bc+

187

AlC

Aluminum carbide

alc

188

C₂

Carbon diatomic

189

C₂^-

carbon diatomic anion

c2-

190

C₂⁺

carbon diatomic cation

c2+

191

SiC

silicon monocarbide

sic

192

SiC^-

silicon monocarbide anion

sic-

193

SiC⁺

silicon monocarbide cation

sic+

194

Si₂

Silicon diatomic

si2

195

Si₂^-

silcon diatomic anion

si2-

196

Si₂⁺

silcon diatomic cation

si2+

197

Ge₂

Germanium diatomic

ge2

198

C₂H⁺

Ethynyl cation

c2h+

199

ZnCH₂

Zinc methylene

znch2

200

CCH₂

vinylidene

201

CuCH₃

monomethyl copper

cuch3

202

ZnCH₃

Zinc monomethyl

znch3

203

C₂H₄^-

Ethylene anion

c2h4-

204

CH₃CH

methylmethylene

ch3ch

205

CH₂SiH₂

silaethylene

ch2sih2

206

C₂H₅^-

Ethyl anion

c2h5-

207

C₂H₅⁺

Ethyl cation

c2h5+

208

C₂H₆⁺

ethane cation

c2h6+

209

CH₃SiH₃

methyl silane

ch3sih3

210

GeH₃CH₃

methyl germane

geh3ch3

211

C₂H₇⁺

Ethane, protonated

c2h7+

212

LiN⁺

Lithium Nitride cation

lin+

213

BeN

Beryllium mononitride

ben

214

BeN^-

Beryllium mononitride anion

ben-

215

BeN⁺

Beryllium mononitride cation

ben+

216

BN^-

boron nitride anion

bn-

217

AlN^-

aluminum mononitride anion

aln-

218

AlN⁺

aluminum mononitride cation

aln+

219

AlP

Aluminum monophosphide

alp

220

GaN

Gallium mononitride

gan

221

boron nitride

222

BN⁺

boron nitride cation

bn+

223

AlN

Aluminum nitride

aln

224

CN^-

cyanide anion

cn-

225

CN⁺

Cyano cation

cn+

226

Carbon monophosphide

227

CP^-

carbon monophosphide anion

cp-

228

CP⁺

carbon monophosphide cation

cp+

229

SiN

Silicon nitride

sin

230

SiN^-

silicon mononitride anion

sin-

231

SiN⁺

silicon mononitride cation

sin+

232

SiP^-

Silicon monophosphide anion

sip-

233

SiP⁺

Silicon monophosphide cation

sip+

234

TiN

Titanium mononitride

tin

235

N₂⁺

diatomic nitrogen cation

n2+

236

PN^-

phosphorus nitride anion

pn-

237

PN⁺

phosphorus nitride cation

pn+

238

P₂

Phosphorus diatomic

239

P₂^-

phosphorus diatomic anion

p2-

240

P₂⁺

phosphorus diatomic cation

p2+

241

AsN

Arsenic mononitride

asn

242

AsP

Arsenic monophosphide

asp

243

SbN

Antimony nitride

sbn

244

As₂

Arsenic diatomic

as2

245

HNB

hydrogen nitrogen boron

hnb

246

HNC

hydrogen isocyanide

hnc

247

HCN^-

Hydrogen cyanide anion

hcn-

248

HCP

Phosphaethyne

hcp

249

NNH

Dinitrogen monohydride

nnh

250

HPO

Hydrogen phosphorus oxide

hpo

251

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

252

CNH₂

Aminomethylidyne radical

cnh2

253

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

254

H₂CN

Dihydrogen cyanide radical

h2cn

255

H₂CN⁺

hydrocyanonium cation

h2cn+

256

HCNH

methyleneazane

hcnh

257

HCNH⁺

N-protonated HCN

hcnh+

258

N₂H₂

(E)-diazene

n2h2

259

N₂H₂

(Z)-Diazene

n2h2z

260

CH₂PH

Phosphaethene

ch3p

261

N₂H₄⁺

hydrazine cation

n2h4+

262

P₂H₄

Diphosphine

p2h4

263

CH₃NH₂⁺

methyl amine cation

ch3nh2+

264

CH₃PH₂

Methyl phosphine

ch3ph2

265

CH₃NH₃⁺

protonated methylamine

ch3nh3+

266

NH₃NH₃

Ammonia Dimer

nh3nh3

267

LiO

lithium oxide

lio

268

LiO^-

lithium oxide anion

lio-

269

LiO⁺

lithium oxide cation

lio+

270

LiS

Lithium monosulfide

lis

271

LiS⁺

Lithium sulfide cation

lis+

272

NaO

sodium monoxide

nao

273

NaO^-

sodium oxide anion

nao-

274

NaO⁺

sodium oxide cation

nao+

275

Potassium monoxide

276

KO⁺

Potassium monoxide cation

ko+

277

NaS

Sodium sulfide

nas

278

CuO

Copper Monoxide

cuo

279

BeO

beryllium oxide

beo

280

BeO^-

Beryllium monoxide anion

beo-

281

BeO⁺

Beryllium monoxide cation

beo+

282

BeS

beryllium sulfide

bes

283

MgO

magnesium oxide

mgo

284

MgO^-

magnesium oxide anion

mgo-

285

MgO⁺

magnesium oxide cation

mgo+

286

MgS

magnesium sulfide

mgs

287

MgS^-

magnesium sulfide anion

mgs-

288

MgS⁺

magnesium sulfide cation

mgs+

289

ZnO

zinc monoxide

zno

290

ZnS

Zinc sulfide

zns

291

BeS^-

Beryllium monosulfide anion

bes-

292

BeS⁺

Beryllium monosulfide cation

bes+

293

BO^-

boron monoxide anion

bo-

294

AlO

Aluminum monoxide

alo

295

AlO^-

Aluminum monoxide anion

alo-

296

AlO⁺

aluminum monoxide cation

alo+

297

boron sulfide

298

BS^-

boron monosulfide anion

bs-

299

BS⁺

boron monosulfide cation

bs+

300

AlS

Aluminum sulfide

als

301

AlS^-

aluminum monosulfide anion

als-

302

AlS⁺

aluminum monosulfide cation

als+

303

ScO

Scandium monoxide

sco

304

BO⁺

boron monoxide cation

bo+

305

carbon monosulfide

306

CS^-

carbon monosulfide anion

cs-

307

CS⁺

carbon monosulfide cation

cs+

308

SiO^-

silicon monoxide anion

sio-

309

SiO⁺

silicon monoxide cation

sio+

310

SiS^-

silicon monosulfide anion

sis-

311

SiS⁺

silicon monosulfide cation

sis+

312

TiO

Titanium monoxide

tio

313

CSe^-

Carbon monoselenide anion

cse-

314

CSe⁺

Carbon monoselenide cation

cse+

315

NS^-

nitrogen sulfide anion

ns-

316

NS⁺

nitrogen sulfide cation

ns+

317

PO^-

phosphorus monoxide anion

po-

318

PO⁺

phosphorus monoxide cation

po+

319

PS^-

phosphorus monosulfide anion

ps-

320

PS⁺

phosphorus monosulfide cation

ps+

321

Vanadium monoxide

322

AsO

Arsenic monoxide

aso

323

O₂⁺

diatomic oxygen cation

o2+

324

SO^-

sulfur monoxide anion

so-

325

S₂^-

sulfur diatomic anion

s2-

326

S₂⁺

sulfur diatomic cation

s2+

327

SeO^-

selenium monoxide anion

seo-

328

SeO⁺

selenium monoxide cation

seo+

329

SeS

Selenium monosulfide

ses

330

SeS^-

selenium monosulfide anion

ses-

331

SeS⁺

selenium monosulfide cation

ses+

332

Se₂^-

selenium diatomic anion

se2-

333

Se₂⁺

selenium diatomic cation

se2+

334

NaOH

sodium hydroxide

naoh

335

MgOH

magnesium hydroxide

mgoh

336

CaOH

Calcium monohydroxide

caoh

337

HCS

Thioformyl radical

hcs

338

HCS^-

Thioformyl anion

hcs-

339

HCS⁺

Thioformyl cation

hcs+

340

HNO^-

Nitrosyl hydride anion

hno-

341

HNS

Sulfur imide

hns

342

HNS^-

Sulfur imide anion

hns-

343

HO₂

Hydroperoxy radical

ho2

344

HO₂^-

Hydroperoxy anion

ho2-

345

HS₂

Thiosulfeno radical

hs2

346

HOCH

hydroxycarbene

hoch

347

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

348

CH₂OH

Hydroxymethyl radical

ch2oh

349

CH₃O

Methoxy radical

ch3o

350

CH₃S

thiomethoxy

ch3s

351

NH₃O

Ammonia Oxide

nh3o

352

H₂POH

Phosphinous acid

h2poh

353

H₃PO

Phosphine oxide

h3po

354

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

355

CH₃OH^-

Methyl alcohol anion

ch3oh-

356

CH₃SeH

Methane selenol

ch3seh

357

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

358

H₂ONH₃

Water Ammonia Dimer

h2onh3

359

LiCl^-

lithium chloride anion

licl-

360

LiCl⁺

lithium chloride cation

licl+

361

NaF

sodium fluoride

naf

362

NaF^-

sodium fluoride anion

naf-

363

Potassium Fluoride

364

NaCl

Sodium Chloride

nacl

365

NaCl^-

sodium chloride anion

nacl-

366

NaCl⁺

sodium chloride cation

nacl+

367

KCl

Potassium Chloride

kcl

368

CuF

Copper monofluoride

cuf

369

LiBr^-

lithium bromide anion

libr-

370

LiBr⁺

lithium bromide cation

libr+

371

CuCl

Copper monochloride

cucl

372

NaBr

Sodium Bromide

nabr

373

NaBr^-

sodium bromide anion

nabr-

374

NaBr⁺

sodium bromide cation

nabr+

375

KBr

Potassium Bromide

kbr

376

Potassium Iodide

377

LiF^-

lithium fluoride anion

lif-

378

BeF

Beryllium monofluoride

bef

379

BeF^-

Beryllium monofluoride anion

bef-

380

BeF⁺

Beryllium monofluoride cation

bef+

381

BeCl

beryllium monochloride

becl

382

MgF

Magnesium monofluoride

mgf

383

MgF^-

magnesium fluoride anion

mgf-

384

MgF⁺

magnesium fluoride cation

mgf+

385

CaF

Calcium monofluoride

caf

386

MgCl

magnesium monochloride

mgcl

387

MgCl^-

magnesium monochloride anion

mgcl-

388

MgCl⁺

magnesium monochloride cation

mgcl+

389

CaCl

calcium monochloride

cacl

390

ZnF^-

Zinc monofluoride anion

znf-

391

ZnF⁺

Zinc monofluoride cation

znf+

392

ZnCl

Zinc monochloride

zncl

393

BeCl^-

beryllium monochloride anion

becl-

394

BeCl⁺

beryllium monochloride cation

becl+

395

BF^-

Boron monofluoride anion

bf-

396

BF⁺

Boron monofluoride cation

bf+

397

AlF^-

Aluminum monofluoride anion

alf-

398

AlF⁺

Aluminum monofluoride cation

alf+

399

BCl

boron monochloride

bcl

400

BCl^-

boron monochloride anion

bcl-

401

BCl⁺

boron monochloride cation

bcl+

402

AlCl

Aluminum monochloride

alcl

403

AlCl^-

aluminum monochloride anion

alcl-

404

AlCl⁺

aluminum monochloride cation

alcl+

405

ScF

Scandium monofluoride

scf

406

BBr

Boron monobromide

bbr

407

CF^-

carbon monofluoride anion

cf-

408

CF⁺

carbon monofluoride cation

cf+

409

CCl

carbon monochloride

ccl

410

CCl^-

carbon monochloride anion

ccl-

411

CCl⁺

carbon monochloride cation

ccl+

412

SiF^-

silicon monofluoride anion

sif-

413

SiCl^-

silicon monochloride anion

sicl-

414

SiCl⁺

silicon monochloride cation

sicl+

415

nitrogen fluoride

416

NF^-

nitrogen monofluorine anion

nf-

417

NF⁺

nitrogen monofluoirde cation

nf+

418

NCl^-

nitrogen monochloride anion

ncl-

419

NCl⁺

nitrogen monochloride cation

ncl+

420

phosphorus monofluoride

421

PF^-

phosphorus monofluoride anion

pf-

422

PF⁺

phosphorus monofluoride cation

pf+

423

PCl

phosphorus chloride

pcl

424

PCl^-

phosphorus monochloride anion

pcl-

425

PCl⁺

phosphorus monochloride cation

pcl+

426

AsF

Arsenic monofluoride

asf

427

NBr

nitrogen monobromide

nbr

428

SbF

Antimony monofluoride

sbf

429

SbCl

Antimony monochloride

sbcl

430

FO^-

flourine oxide anion

fo-

431

FO⁺

fluorine monoxide cation

fo+

432

ClO^-

chlorine monoxide anion

clo-

433

SF^-

sulfur monofluoride anion

sf-

434

SCl

sulfur monochloride

scl

435

SCl^-

sulfur monochloride anion

scl-

436

BrO^-

Bromine monoxide anion

bro-

437

SeF

Selenium monofluoride

sef

438

ClF^-

clorine monofluoride anion

clf-

439

Cl₂

Chlorine diatomic

cl2

440

Cl₂^-

chlorine diatomic anion

cl2-

441

BrF^-

bromine fluoride anion

brf-

442

BrF⁺

bromine fluoride cation

brf+

443

BrCl^-

bromine chloride anion

brcl-

444

BrCl⁺

bromine chloride cation

brcl+

445

Iodine monofluoride

446

ICl

Iodine monochloride

icl

447

IBr

Iodine monobromide

ibr

448

I₂

Iodine diatomic

449

I₂⁺

Iodine diatomic cation

i2+

450

HCCl

Chloromethylene

hccl

451

CHBr

bromomethylene

chbr

452

DOCl

Hypochlorous acid-d

docl

453

HOBr

Hypobromous acid

hobr

454

HOBr⁺

Hypobromous acid cation

hobr+

455

FHF

Hydrogen difluoride

fhf

456

FHF^-

Hydrogen difluoride anion

fhf-

457

NH₂F

monofluoroamine

nh2f

458

H₂F₂

Hydrogen fluoride dimer

h2f2

459

CD₃F

methylfluoride-d3

cd3f

460

CD₃Cl

methyl chloride d3

cd3cl

461

CH₃I

methyl iodide

ch3i

462

Ne₂

Neon diatomic

ne2

463

Ne₂⁺

Neon diatomic cation

ne2+

464

Li₃

Lithium trimer

li3

465

Li₃⁺

Lithium trimer cation

li3+

466

C₃⁺

carbon trimer cation

c3+

467

C₃H₃

cyclopropenyl radical

cpr

468

C₃H₃

Propargyl radical

propargyl

469

C₃H₃^-

Propargyl anion

c3h3-

470

C₃H₃⁺

cyclopropenyl cation

cpr+

471

C₃H₃⁺

Propargyl cation

c3h3+

472

C₃H₅

Allyl radical

allyl

473

C₃H₅⁺

Allyl cation

allyl+

474

CH₃CHCH

1-propenyl radical

ch3chch

475

Zn(CH₃)₂

dimethyl zinc

dmz

476

SiH₂(CH₃)₂

dimethylsilane

dms

477

NaCN

Sodium Cyanide

nacn

478

CuCN

Copper cyanide

cucn

479

CN₂

3H-Diazirin-3-ylidene

cn2

480

NCN

Cyanoimidogen

ncn

481

N₃^-

azide anion

n3-

482

HCCN

cyanomethylene

hccn

483

HCNN

diazomethyl radical

hcnn

484

CH₂N₂

diazirine

ch2n2

485

CH₂NN

diazomethane

ch2nn

486

NH₂CN

cyanamide

487

CH₃CN⁺

Acetonitrile cation

ch3cn+

488

CH₃NC

methyl isocyanide

ch3nc

489

CH₂CHNH

vinylazine

ch2chnh

490

CH₃CHN

methylmethaniminyl radical

ch3chn

491

NHCHNH₂

aminomethanimine

cn2h4

492

C₂H₅N

Aziridine

c2h5n

493

CH₂CHNH₂

aminoethene

494

CH₂NCH₃

N-methylmethanimine

nmm

495

CH₃CHNH

ethanimine

496

NH₂BHNH₂

diaminoborane

nh2bhnh2

497

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

498

CH₃NHCH₃

Dimethylamine

ch3nhch3

499

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

500

Li₂O⁺

dilithium oxide cation

li2o+

501

Li₂S

dilithium sulfide

li2s

502

CCO

Dicarbon monoxide

cco

503

CNO^-

fulminate

cno-

504

NCO^-

cyanate

nco-

505

SCN

thiocyanato radical

scn

506

SCN^-

thiocyanide anion

scn-

507

BO₂

Boron dioxide

bo2

508

BO₂^-

Boron dioxide anion

bo2-

509

BO₂⁺

Boron dioxide cation

bo2+

510

N₂O⁺

Nitrous oxide cation

n2o+

511

NNS

Nitrogen sulfide

nns

512

PPO

Phosphorus oxide phosphide

ppo

513

CO₂^-

Carbon dioxide anion

co2-

514

CO₂⁺

Carbon dioxide cation

co2+

515

OCS⁺

Carbonyl sulfide cation

cos+

516

SiO₂

silicon dioxide

sio2

517

CS₂^-

Carbon disulfide anion

cs2-

518

CS₂⁺

Carbon disulfide cation

cs2+

519

TiO₂

Titanium dioxide

tio2

520

SiS₂

Silicon disulfide

sis2

521

GeS₂

Germanium disulfide

ges2

522

CSe₂

Carbon diselenide

cse2

523

NO₂^-

Nitrogen dioxide anion

no2-

524

PO₂

Phosphorus dioxide

po2

525

PO₂^-

Phosphorus dioxide anion

po2-

526

PO₂⁺

Phosphorus dioxide cation

po2+

527

AsO₂

Aresenic dioxide

aso2

528

O₃^-

Ozone anion

o3-

529

O₃⁺

Ozone cation

o3+

530

SO₂^-

Sulfur dioxide anion

so2-

531

SO₂⁺

Sulfur dioxide cation

so2+

532

S₃^-

Sulfur trimer anion

s3-

533

S₃⁺

Sulfur trimer cation

s3+

534

CS₂H⁺

Carbon disulfide, protonated

cs2h+

535

HNCO

Isocyanic acid

hnco

536

HOCN

cyanic acid

hocn

537

HCO₂^-

formate anion

hco2-

538

HNNO

nitrosoazane

hnno

539

HCOO

formate neutral radical

hcoo

540

HOCO⁺

Hydrocarboxyl cation

hoco+

541

HNO₂

Nitrous acid

hno2

542

HNO₂⁺

nitrous acid cation

hno2+

543

CH₂CO⁺

Ketene cation

ch2co+

544

HCCOH

ethynol

hccoh

545

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

546

NH₂NO

Nitrosamide

nh2no

547

CH₂O₂

Dioxirane

diox

548

H₂O₃

Hydrogen trioxide

h2o3

549

HSSSH

trisulfane

hsssh

550

NaOCH₃

Sodium methoxide

naoch3

551

CH₂CHO

Vinyloxy radical

ch2cho

552

CH₃CO

Acetyl radical

ch3co

553

CH₃CO^-

Acetyl anion

ch3co-

554

CH₃CO⁺

acetyl cation

ch3co+

555

CHONH₂

formamide

556

CH₂OOH

CH2OOH radical

ch2ooh

557

CH₃OO

methylperoxy radical

ch3oo

558

CH₃OO^-

methylperoxy anion

ch3oo-

559

CH₃OO⁺

methylperoxy cation

ch3oo+

560

CH₂CHOH

ethenol

ch2choh

561

H₂CONH₂⁺

protonated formamide

h2conh2+

562

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

563

CH₂(OH)₂

methanediol

ch2o2h2

564

CH₃OOH

Methyl peroxide

ch3ooh

565

H₂OH₂CO

water formaldehyde dimer

h2oh2co

566

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

567

CH₃CH₂O

Ethoxy radical

ethoxy

568

CH₃OCH₂

methoxymethyl radical

ch3och2

569

CH₃OHH₂O

methanol water dimer

ch3ohh2o

570

H₂OCH₃OH

water methanol dimer

h2och3oh

571

CuF₂

Copper difluoride

cuf2

572

ZnF₂

Zinc difluoride

znf2

573

FCN

Cyanogen fluoride

fcn

574

ClCN

chlorocyanogen

clcn

575

BeF₂

Beryllium fluoride

bef2

576

MgF₂

Magnesium fluoride

mgf2

577

BeCl₂

Beryllium chloride

becl2

578

MgCl₂

Magnesium dichloride

mgcl2

579

CaCl₂

Calcium Chloride

cacl2

580

ZnCl₂

Zinc dichloride

zncl2

581

CaF₂

Calcium difluoride

caf2

582

FCO

Carbonyl fluoride

fco

583

FCO⁺

Carbonyl fluoride cation

fco+

584

ClCO

carbonyl monochloride

clco

585

BrNO

Nitrosyl bromide

brno

586

CF₂^-

Difluoromethylene anion

cf2-

587

CF₂⁺

Difluoromethylene cation

cf2+

588

CCl₂

dichloromethylene

ccl2

589

CCl₂^-

dichloromethylene anion

ccl2-

590

CCl₂⁺

dichloromethylene cation

ccl2+

591

SiCl₂

Dichlorosilylene

sicl2

592

GeF₂

Germanium difluoride

gef2

593

FOO

Dioxygen monofluoride radical

foo

594

ClOO

chloroperoxy radical

cloo

595

ClOO⁺

chloroperoxy cation

cloo+

596

OClO⁺

Chlorine dioxide cation

oclo+

597

ClS₂

Sulfur chloride

cls2

598

NF₂

Difluoroamino radical

nf2

599

NF₂⁺

Difluoroamino cation

nf2+

600

F₂O

Difluorine monoxide

f2o

601

SF₂^-

sulfur difluoride anion

sf2-

602

SF₂⁺

sulfur difluoride cation

sf2+

603

Cl₂O

Dichlorine monoxide

cl2o

604

SCl₂

Sulfur dichloride

scl2

605

BrOCl

Bromine hypochlorite

brocl

606

BrOBr

Bromine oxide

brobr

607

F₃^-

trifluoride anion

f3-

608

Cl₃^-

trichloride anion

cl3-

609

HCCF⁺

fluoroacetylene cation

hccf+

610

HCCCl

Chloroacetylene

hcccl

611

HFCO

formyl fluoride

hfco

612

HFCO⁺

formyl fluoride cation

hfco+

613

COHCl

Formyl chloride

cohcl

614

COHBr

Formyl bromide

cohbr

615

BHF₂

Difluoroborane

bhf2

616

BHCl₂

Borane, dichloro-

bhcl2

617

HOClO

Chlorous acid

hoclo

618

CH₂FCl

fluorochloromethane

ch2fcl

619

CH₂CHF⁺

fluoroethene cation

ch2chf+

620

C₂H₃Cl

Ethene, chloro-

ch2chcl

621

C₂H₃Br

vinyl bromide

c2h3br

622

CH₃OCl

methyl hypochlorite

ch3ocl

623

C₂H₅F

fluoroethane

c2h5f

624

CH₃CH₂Cl

Ethyl chloride

c2h5cl

625

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

626

KrF₂

Krypton difluoride

krf2

627

B₄H₁₀

Tetraborane(10)

b4h10

628

C₄⁺

Carbon tetramer cation

c4+

629

C₄H₂

Diacetylene

c4h2

630

C₂H₃CCH

1-Buten-3-yne

c2h3cch

631

C₄H₄

cyclobutadiene

cbd

632

H₂CCCCH₂

Butatriene

h2cccch2

633

C₄H₆

Cyclobutene

c822355

634

C₄H₆

Methylenecyclopropane

c6142730

635

CH₂CCHCH₃

1,2-Butadiene

butad12

636

CH₂CHCHCH₂

1,3-Butadiene

c106990

637

CH₃CCCH₃

2-Butyne

c503173

638

CHCCH₂CH₃

1-Butyne

c107006

639

CH₃CHCHCH₂

methylallyl radical

c4h7

640

C₄H₈

methylcyclopropane

mcp

641

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

642

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

643

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

644

B(CH₃)₃

trimethylborane

bme3

645

Al(CH₃)₃

trimethyl aluminum

tma

646

C(CH₃)₃

Tert-butyl radical

tbutyl

647

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

648

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

649

CH₃CH(CH₃)CH₃

Isobutane

isobutane

650

SiH(CH₃)₃

trimethylsilane

trimsi

651

Li₃N

trilithium nitride

li3n

652

C₂N₂⁺

Cyanogen cation

c2n2+

653

P₄

Phosphorus tetramer

654

HCCCN

Cyanoacetylene

hcccn

655

C₃H₃N

acrylonitrile

ch2chcn

656

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

657

CH₅N₃

Guanidine

guanidine

658

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

659

CH₆N₃⁺

guanidinium

ch6n3+

660

C₃H₇N

Cyclopropylamine

cpram

661

C₃H₇N

Azetidine

azet

662

C₂H₈N₂

Ethylenediamine

ethdiam

663

CH₃NHNHCH₃

dimethyl hydrazine

dmh

664

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

665

N(CH₃)₃

Trimethylamine

trimeam

666

P(CH₃)₃

trimethylphosphine

tmp

667

As(CH₃)₃

trimethyl arsine

tmas

668

Li₂O₂

dilithium dioxide

li2o2

669

B₂O₂

Diboron dioxide

b2o2

670

CO₃

Carbon trioxide

co3

671

CO₃^--

carbonate

co3--

672

NO₃

Nitrogen trioxide

no3

673

NO₃⁺

nitrogen trioxide cation

no3+

674

SO₃^-

Sulfur trioxide anion

so3-

675

SO₃⁺

Sulfur trioxide cation

so3+

676

SeO₃

selenium trioxide

seo3

677

HCO₃^-

bicarbonate anion

hco3-

678

HSO₃

Hydroxysulfonyl radical

hso3

679

C₂H₂CO

cyclopropenone

c2h2co

680

HCCCHO

2-propynal

hcccho

681

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

682

H₂CO₃

Carbonic acid

h2co3

683

H₂CS₃

thiocarbonic acid

h2cs3

684

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

685

H₂SO₃

Sulfurous acid

h2so3

686

CH₃COO^-

acetate anion

ch3coo-

687

CH₃ONO

Methyl nitrite

ch3ono

688

NH₂COOH

Carbamic acid

nh2cooh

689

H₃BO₃

Boric acid

h3bo3

690

H₃CO₃⁺

carbonic acid, protonated

h3co3+

691

C₃H₄O

2-Propyn-1-ol

c107197

692

C₃H₄O

allenol

c9000071

693

C₃H₄O

Cyclopropanone

cpone

694

C₃H₄O

Methylketene

c6004440

695

NH₂CONH₂⁺

Urea cation

urea+

696

NH₂CSNH₂

Thiourea

thiourea

697

C₂H₄O₂

1,3-dioxetane

c2h4o2

698

CH₃COOH

Acetic acid

ch3cooh

699

CH₃OCHO

methyl formate

ch3ocho

700

CHOCH₂OH

hydroxy acetaldehyde

haa

701

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

702

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

703

HCOOHH₂O

Formic acid water dimer

hcoohh2o

704

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

705

CH₃COCH₂

Acetonyl radical

ch3coch2

706

CH₃CONH₂

Acetamide

acetamide

707

C₂H₅OO

ethylperoxy radical

c2h5oo

708

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

709

C₃H₆O

2-Propen-1-ol

c107186

710

C₃H₆O

Oxetane

oxetane

711

C₃H₆O

Propylene oxide

prox

712

CH₃COCH₃^-

acetone anion

ch3coch3-

713

C₃H₆S

Thietane

thietane

714

C₃H₆S

Thiirane, methyl-

methiirane

715

CH₃CSCH₃

Thioacetone

ch3csch3

716

C₂H₆O₂

1,2-Ethanediol

ethdiol

717

CH₃OOCH₃

dimethylperoxide

dmp

718

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

719

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

720

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

721

HOCH₂CH₂NH₂

monoethanolamine

mea

722

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

723

CH₃OC₂H₅

Ethane, methoxy-

etome

724

C₃H₇SH

1-Propanethiol

prsh

725

CH₃CHSHCH₃

2-Propanethiol

isoprsh

726

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

727

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

728

Na₂F₂

Sodium Fluoride Dimer

na2f2

729

Na₂Cl₂

Disodium dichloride

na2cl2

730

C₂F₂

difluoroacetylene

c2f2

731

C₂Cl₂

dichloroacetylene

c2cl2

732

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

733

ClNO₂

Nitryl chloride

clno2

734

BrONO

Bromine nitrite

brono

735

N₂F₂

(Z)-Difluorodiazene

n2f2_z

736

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

737

COFCl

Carbonic chloride fluoride

cofcl

738

CCl₂O

Phosgene

cl2co

739

Cl₂CS

Thiophosgene

cl2cs

740

COBr₂

Carbonic dibromide

cobr2

741

BF₃

Borane, trifluoro-

bf3

742

BF₃^-

Borane, trifluoro- anion

bf3-

743

AlF₃

Aluminum trifluoride

alf3

744

AlF₂Cl

Aluminum chloride difluoride

alclf2

745

ScF₃

Scandium trifluoride

ScF3

746

AlFCl₂

Aluminum dichloride fluoride

alcl2f

747

AlCl₃

Aluminum trichloride

alcl3

748

BBr₃

Boron tribromide

bbr3

749

AlBr₃

Aluminum Bromide

albr3

750

ClO₃

Chlorine trioxide

clo3

751

ClO₃^-

chlorate anion

clo3-

752

BrO₃^-

Bromate anion

bro3-

753

CF₃

Trifluoromethyl radical

cf3

754

CF₃^-

Trifluoromethyl anion

cf3-

755

CF₃⁺

Trifluoromethyl cation

cf3+

756

CCl₃

Trichloromethyl radical

ccl3

757

CCl₃^-

Trichloromethyl anion

ccl3-

758

CCl₃⁺

Trichloromethyl cation

ccl3+

759

SiCl₃

trichlorosilyl radical

sicl3

760

SiCl₃⁺

trichlorosilyl cation

sicl3+

761

FOOF

Perfluoroperoxide

foof

762

F₂SO

Thionyl Fluoride

f2so

763

FSSF

Difluorodisulfane

fssf

764

S₂F₂

Thio-thionyl fluoride

s2f2

765

SOCl₂

thionyl chloride

socl2

766

SeOCl₂

selenium oxychloride

seocl2

767

NF₃^-

Nitrogen trifluoride anion

nf3-

768

NF₃⁺

Nitrogen trifluoride cation

nf3+

769

PF₃

Phosphorus trifluoride

pf3

770

AsF₃

Arsenic trifluoride

asf3

771

PCl₃

Phosphorus trichloride

pcl3

772

PBr₃

Phosphorus tribromide

pbr3

773

AsBr₃

Arsenic tribromide

asbr3

774

ClSSCl

Disulfur dichloride

s2cl2

775

SF₃

Sulfur trifluoride

sf3

776

BrF₃

Bromine trifluoride

brf3

777

CHF₂Cl

difluorochloromethane

chf2cl

778

CHFCl₂

fluorodichloromethane

chfcl2

779

CDCl₃

trichloromethane-d

cdcl3

780

SiHCl₃

Trichlorosilane

sihcl3

781

CHCl₂I

dichloroiodomethane

chcl2i

782

CHClBr₂

Methane, dibromochloro-

chclbr2

783

CHBr₃

bromoform

chbr3

784

CHI₃

Iodoform

chi3

785

C₂H₂F₂

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

c2h2f2e

786

C₂H₂F₂

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

c2h2f2z

787

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

788

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

789

CHClCHCl

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

chclchcle

790

CHClCHCl

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

chclchclz

791

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

792

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

793

CH₃COF

Acetyl fluoride

ch3cof

794

CH₂ClCHO

chloroacetaldehyde

ch2clcho

795

CH₃COCl

Acetyl Chloride

ch3cocl

796

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

797

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

798

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

799

CH₂CFCH₃

2-fluoropropene

2fpro

800

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

801

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

802

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

803

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

804

CH₃CH₂CH₂Br

n-propyl bromide

prbr

805

CH₃CHBrCH₃

i-propyl bromide

iprbr

806

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

807

C₅H₅

cyclopentadienyl radical

c5h5

808

C₅H₅^-

cylopentadienyl anion

c5h5-

809

C₅H₆

1,3-Cyclopentadiene

c542927

810

C₅H₆

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

c78808

811

C₅H₆

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

c2004695

812

C₅H₆

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

c1574409

813

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

814

C₅H₆

Cyclopropylacetylene

c6746947

815

C₅H₇

1,3-pentadienyl radical

pdyl

816

C₅H₇

cyclopentenyl radical

cpyl

817

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

818

C₅H₈

1,2-Pentadiene

c591957

819

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

820

C₅H₈

1,3-Pentadiene, (E)-

c2004708

821

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

822

C₅H₈

1,4-Pentadiene

c591935

823

C₅H₈

1-pentyne

a1pentyne

824

C₅H₈

2,3-Pentadiene

c591968

825

C₅H₈

Cyclobutane, methylene-

c1120565

826

C₅H₈

Cyclopentene

c142290

827

C₅H₈

Ethenylcyclopropane

c693867

828

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

829

C₅H₁₀

1-Butene, 2-methyl-

c563462

830

C₅H₁₀

2-Butene, 2-methyl-

c513359

831

C₅H₁₀

2-Pentene, (E)-

c646048

832

C₅H₁₀

2-Pentene, (Z)-

c627203

833

C₅H₁₀

Cyclopentane

c287923

834

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

835

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

836

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

837

C₅H₁₂

Butane, 2-methyl-

buta2

838

C₅H₁₂

Pentane

pentane

839

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

840

Si(CH₃)₄

tetramethylsilane

tms

841

N₂O₃

Dinitrogen trioxide

n2o3

842

C₃H₂N₂

Malononitrile

c3h2n2

843

CH₂N₄

1H-Tetrazole

1htz

844

C₃H₃N₂

imidazolyl radical

845

C₃H₃N₂^-

imidizolyl anion

im-

846

C₂H₃N₃

1H-1,2,4-Triazole

c288880

847

C₄H₄N

pyrrolide radical

c4h4n

848

C₄H₄N^-

pyrrolide anion

c4h4n-

849

C₃H₄N₂

1H-Pyrazole

1hpyraz

850

C₄H₅N

(E)-2-Butenenitrile

c627269

851

C₄H₅N

(Z)-2-Butenenitrile

c1190767

852

C₄H₅N

2H-pyrrole

pyrrole2

853

C₄H₅N

3H-pyrrole

pyrrole3

854

C₄H₅N

Cyclopropanecarbonitrile

c5500210

855

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

856

C₃H₆N₂

3-Aminopropionitrile

c151188

857

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

858

CH₃CH₂CH₂CN

Butanenitrile

c109740

859

C₅H₈

Bicyclo[2.1.0]pentane

c185944

860

C₅H₈

Spiropentane

c157404

861

C₄H₉N

Cyclobutylamine

cbam

862

C₄H₉N

Pyrrolidine

pyrrolidine

863

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

864

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

865

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

866

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

867

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

868

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

869

C₃O₂⁺

Carbon suboxide cation

c3o2+

870

CaCO₃

Calcium Carbonate

caco3

871

ONONO

Nitrosyl nitrite

onono

872

PO₄^---

phosphate

po4---

873

SO₄^--

sulfate

so4--

874

HOONO₂

peroxy nitric acid

hoono2

875

HSO₄^-

bisulfate anion

hso4-

876

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

877

C₃H₂O₂

Propiolic acid

c3h2o2

878

CHOCOOH

oxo acetic acid

oaa

879

H₂SO₄

Sulfuric acid

h2so4

880

H₂SeO₄

Selenic acid

h2seo4

881

C₃H₃NO

Oxazole

oxazole

882

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

883

CH₃NO₃

Methyl nitrate

ch3no3

884

H₃PO₄

Phosphoric Acid

h3po4

885

C₄H₄O⁺

Furan cation

furan+

886

C₄H₄S

Thiophene

furans

887

C₃H₄O₂

β–Propiolactone

beta

888

C₃H₄O₂

2-Propenoic acid

propenoic2

889

C₃H₄O₂

Methyl glyoxal

megly

890

C₃H₄O₂

propanedial

891

C₃H₄O₂

propenalol

892

HOCHCCHOH

allenediol

aldiol

893

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

894

C₂H₄O₃

trioxolane124

triox

895

HOCH₂COOH

Hydroxyacetic acid

hac

896

CH₂CHCONH₂

Acrylamide

c79061

897

CH₅N₃S

Hydrazinecarbothioamide

c79196

898

H₂NCH₂COOH

Glycine

glycine

899

C₄H₆O

cis-2-butenal

butenal2c

900

C₄H₆O

Cyclobutanone

cbutone

901

C₄H₆O

Furan, 2,3-dihydro-

furan23h

902

C₄H₆O

Furan, 2,5-dihydro-

furan25h

903

CH₂CHOCHCH₂

Vinyl ether

vinylether

904

CHOCHCHCH₃

2-Butenal

butenal2

905

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

906

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

907

C₂H₆N₂O

Urea, methyl-

c598505

908

C₃H₆O₂

1,3-Dioxolane

dioxolane

909

CH₃CH₂COOH

Propanoic Acid

propanoic

910

CH₃COOCH₃

methyl acetate

aame

911

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

912

C₃H₇NO

dimethylformamide

dmf

913

C₃H₇NO

Propanamide

propanam

914

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

915

C₄H₈O

Cyclobutanol

c2919235

916

C₄H₈O

Furan, tetrahydro-

thf

917

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

918

CH₃COCH₂CH₃

2-Butanone

buta2one

919

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

920

CHOCH₂CH₂CH₃

Butanal

butanal

921

C₃H₈O₂

1,3-Propanediol

c504632

922

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

923

C₃H₈O₂

Methane, dimethoxy-

c109875

924

C₃H₈O₂

Propylene glycol

c57556

925

C₃H₈S₂

1,3-Propanedithiol

c109808

926

C₄H₁₀O

1-Butanol

butanol1

927

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

928

C₄H₁₀O

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

butanol2

929

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

930

C₄H₁₀O

Propane, 2-methoxy-

c598538

931

C₄H₁₀O⁺

1-Butanol cation

butanol1+

932

C₂H₅SC₂H₅

Diethyl sulfide

etset

933

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

934

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

935

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

936

FNO₃

Fluorine nitrate

fno3

937

ClONO₂

Chlorine nitrate

clono2

938

BrONO₂

Bromine nitrate

brono2

939

TiCl₄

Titanium tetrachloride

ticl4

940

ClO₄^-

perchlorate anion

clo4-

941

BF₄^-

tetrafluoroboron anion

bf4-

942

ClFO₃

Perchloryl fluoride

clfo3

943

SO₂F₂

Sulfuryl fluoride

so2f2

944

SO₂Cl₂

Sulfuryl chloride

so2cl2

945

F₃NO

Nitrogen trifluoride oxide

f3no

946

F₃PO

Phosphoryl fluoride

pf3o

947

Cl₃PO

Phosphoryl chloride

pcl3o

948

CF₄

Carbon tetrafluoride

cf4

949

SiF₄

Silicon tetrafluoride

sif4

950

TiF₄

Titanium tetrafluoride

tif4

951

CFCl₃

Trichloromonofluoromethane

cfcl3

952

CCl₄⁺

Carbon tetrachloride cation

ccl4+

953

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

954

SiCl₄

Silane, tetrachloro-

sicl4

955

CF₃I

trifluoroiodomethane

cf3i

956

CBrCl₃

Methane, bromotrichloro-

cbrcl3

957

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

958

GeCl₄

Germanium Tetrachloride

gecl4

959

CCl₃I

trichloroiodomethane

ccl3i

960

CBr₃I

tribromoiododmethane

cbr3i

961

C₂HF₃

Trifluoroethylene

c2hf3

962

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

963

CHClCCl₂

Trichloroethylene

chclccl2

964

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

965

HClO₄

perchloric acid

hclo4

966

HSO₃F

Fluorosulfonic acid

hso3f

967

CF₃OH

trifluoromethanol

cf3oh

968

CHClCCHCl

1,3-dichloroallene

chclcchcl

969

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

970

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

971

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

972

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

973

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

974

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

975

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

976

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

977

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

978

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

979

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

980

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

981

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

982

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

983

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

984

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

985

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

986

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

987

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

988

CH₃CClCHCH₃

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

bute2cl2e

989

CH₃CClCHCH₃

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

bute2cl2z

990

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

991

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

992

C₄H₉F

1-fluorobutane

butaf1

993

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

994

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

995

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

996

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

997

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

998

C₆H₂

hexatriyne

c6h2

999

C₆H₄

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

c6h4e

1000

C₆H₄

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

c6h4z

1001

C₆H₄

Benzyne

benzyne

1002

C₆H₅

phenyl

1003

C₆H₅^-

phenyl anion

phenyl-

1004

C₆H₆

2,4-Hexadiyne

hexadiyne

1005

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1006

C₆H₆

Trimethylenecycopropane

tmcp

1007

C₆H₆⁺

Benzene cation

c6h6+

1008

C₆H₈

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

c821078

1009

C₆H₈

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

c59660650

1010

C₆H₈

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

hexatri135

1011

C₆H₈

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

hetr234c

1012

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1013

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1014

C₆H₈

3-Methylenecyclopentene

c930267

1015

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1016

C₆H₈

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

c30830207

1017

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1018

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1019

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1020

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1021

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1022

C₆H₁₀

1,5-Hexadiene

c592427

1023

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1024

C₆H₁₀

1-Hexyne

hexyne1

1025

C₆H₁₀

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

hexdi24ee

1026

C₆H₁₀

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

hexdi24ez

1027

C₆H₁₀

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

hexdi24zz

1028

C₆H₁₀

2-Hexyne

c764352

1029

C₆H₁₀

cyclohexene

1030

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1031

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1032

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1033

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1034

C₆H₁₂

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

dmcb12t

1035

C₆H₁₂

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

dmcb13t

1036

C₆H₁₂

(E)-2-Hexene

e2hexene

1037

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1038

C₆H₁₂

(E)-hex-3-ene

e3hexene

1039

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1040

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1041

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1042

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1043

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1044

C₆H₁₂

3-methylenepentane

c760214

1045

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1046

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1047

C₆H₁₂

Cyclohexane

cyclohexane

1048

C₆H₁₂

Cyclopentane, methyl-

c96377

1049

C₆H₁₂

Ethylcyclobutane

c4806615

1050

C₆H₁₂

hex-1-ene

hexene1

1051

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1052

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1053

C₆H₁₄

Hexane

hexane

1054

C₆H₁₄

Pentane, 2-methyl-

penta2

1055

C₆H₁₄

Pentane, 3-methyl-

penta3

1056

C₄N₂

2-Butynedinitrile

c4n2

1057

C₄H₂N₂

Fumaronitrile

c4h2n2

1058

C₂H₂N₄

sym-tetrazine

ttz

1059

C₃H₃N₃

1,3,5-Triazine

triazine135

1060

CH₃N₅

5-Aminotetrazole

c4418615

1061

C₄H₄N₂

1,3-Diazine

diazine13

1062

C₄H₄N₂

Pyrazine

pyrazine

1063

C₄H₄N₂

Pyridazine

pyridazine

1064

C₄H₄N₂

Succinonitrile

c110612

1065

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1066

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1067

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1068

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1069

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1070

C₅H₅N

Pyridine

pyridine

1071

B₃N₃H₆

borazine

1072

C₆H₆

Fulvene

fulvene

1073

C₅H₆N⁺

Pyridinium

c5h6n

1074

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1075

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1076

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1077

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1078

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1079

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1080

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1081

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1082

C₅H₉N

Pentanenitrile

c110598

1083

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1084

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1085

C₅H₁₁N

Cyclopentanamine

cypentam

1086

C₅H₁₁N

Piperidine

piper

1087

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1088

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1089

Li₂CO₃

Lithium Carbonate

li2co3

1090

Na₂CO₃

Sodium Carbonate

na2co3

1091

C₂O₄^--

oxalate anion

c2o4

1092

C₂H₃NO₃

Oxamic acid

oxamic

1093

C₄H₄O₂

2(5H)-Furanone

furanone

1094

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1095

C₂H₄N₂O₂

Oxalamide

oxalamide

1096

C₂H₄CO₃

Ethylene carbonate

etco3

1097

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1098

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1099

C₄H₅NO

3-Methylisoxazole

isox3m

1100

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1101

C₄H₅NS

4-Methylthiazole

c693958

1102

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1103

C₅H₆O

2-methylfuran

furan2m

1104

C₅H₆O

3-Methylfuran

furan3m

1105

C₅H₆S

Thiophene, 2-methyl-

c554143

1106

C₅H₆S

Thiophene, 3-methyl-

c616444

1107

C₄H₆O₂

2,3-Butanedione

c431038

1108

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1109

C₄H₆O₂

Crotonic Acid

crot

1110

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1111

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1112

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1113

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1114

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1115

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1116

C₄H₆OS

Vinyl sulfoxide

c1115157

1117

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1118

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1119

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1120

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1121

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1122

C₄H₇NO

2-Pyrrolidinone

c616455

1123

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1124

C₄H₇NO

Methacrylamide

c79390

1125

C₄H₇NO

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

c1120645

1126

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1127

C₃H₇ONO

Propyl nitrite

prono

1128

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1129

CH₃CH(NH₂)COOH

Alanine

alanine

1130

CH₃NHCH₂COOH

Sarcosine

sarcosine

1131

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1132

NH₂COOC₂H₅

Urethane

urethane

1133

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1134

C₅H₈O

Cyclopentanone

c120923

1135

C₅H₈O

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

c1487156

1136

C₅H₈O

Methyl cyclopropyl ketone

c765435

1137

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1138

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1139

C₄H₈O₂

1,3-Dioxane

dioxan13

1140

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1141

C₄H₈O₂

1,4-Dioxane

dioxan14

1142

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1143

C₄H₈OS

s-Ethyl thioacetate

c625605

1144

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1145

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1146

C₄H₉NO

Butanamide

c541355

1147

C₄H₉NO

Propanamide, 2-methyl-

c563837

1148

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1149

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1150

C₅H₁₀O

2-methylbutyraldehyde

2meba

1151

C₅H₁₀O

2-Pentanone

mpk

1152

C₅H₁₀O

Cyclopentanol

c96413

1153

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1154

C₅H₁₀O

Pentanal

pal

1155

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1156

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1157

C₅H₁₀S

Cyclopentanethiol

c1679078

1158

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1159

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1160

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1161

C₄H₁₀O₂

1,3-Butanediol

budiol13

1162

C₄H₁₀O₂

1,4-Butanediol

budiol14

1163

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1164

C₄H₁₀OS

Diethyl sulfoxide

c70291

1165

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1166

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1167

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1168

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1169

C₅H₁₂O

1-Pentanol

pentanol1

1170

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1171

C₅H₁₂O

2-Pentanol

peol2

1172

C₅H₁₂O

3-Pentanol

pentan3ol

1173

C₅H₁₂O

Butane, 1-methoxy-

meobu

1174

C₅H₁₂O

Propane, 1-ethoxy-

proet

1175

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1176

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1177

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1178

C₅H₁₂S

1-Pentanethiol

c110667

1179

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1180

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1181

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1182

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1183

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1184

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1185

C₅H₁₂S

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

c6163640

1186

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1187

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1188

B₂F₄

Diboron tetrafluoride

b2f4

1189

B₂Cl₄

Diboron tetrachloride

b2cl4

1190

C₂F₄

Tetrafluoroethylene

c2f4

1191

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1192

C₂FCl₃

fluorotrichloroethene

c2fcl3

1193

C₂Cl₄

Tetrachloroethylene

c2cl4

1194

CF₃OF

Trifluoromethylhypofluorite

cf3of

1195

AsF₅

Arsenic pentafluoride

asf5

1196

PCl₅

Phosphorus pentachloride

pcl5

1197

SF₅

Sulfur pentafluoride

sf5

1198

SbCl₅

Antimony pentachloride

sbcl5

1199

BrF₅

bromine pentafluoride

brf5

1200

ClF₅

chlorinepentafluoride

clf5

1201

CF₃CHO

trifluoroacetaldehyde

cf3cho

1202

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1203

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1204

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1205

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1206

CF₃COOH

trifluoroacetic acid

cf3cooh

1207

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1208

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1209

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1210

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1211

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1212

C₄H₈Cl₂

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

c2211678

1213

C₄H₈Cl₂

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

c4028562

1214

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1215

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1216

C₆H₅CH₂

benzyl radical

benzyl

1217

C₆H₅CH₃

toluene

1218

C₇H₈

cycloheptatriene

cht

1219

C₇H₈

Norbornadiene

norbor

1220

C₇H₈

Quadricyclane

qucy

1221

C₇H₁₂

Norbornane

nor

1222

C₇H₁₄

cycloheptane

c7h14

1223

C₇H₁₆

2-methylhexane

2mhex

1224

C₇H₁₆

3-methylhexane

hex3m

1225

C₇H₁₆

heptane

1226

C₆H₇N

2-Methylpyridine

1227

C₆H₅NH₂

aniline

1228

C₆H₁₃N

2-Methylpiperidine

pip2m

1229

C₆H₁₃N

cyclohexanamine

cham

1230

C₆H₁₅N

triethylamine

tea

1231

N₂O₅

Dinitrogen pentoxide

n2o5

1232

C₄H₂O₃

Maleic Anhydride

malan

1233

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1234

C₆H₅O

phenoxy radical

phenoxy

1235

C₅H₅NO

2(1H)-Pyridinone

c72762006

1236

C₅H₅NO

2(3H)-Pyridinone

c9000048

1237

C₅H₅NO

2(5H)-Pyridinone

c9000037

1238

C₅H₅NO

2-Pyridinol

c109104

1239

C₅H₅NO

3(2H)-Pyridinone

c9000004

1240

C₅H₅NO

3(4H)-Pyridinone

c9000026

1241

C₅H₅NO

3(6H)-Pyridinone

c9000015

1242

C₅H₅NO

3-Pyridinol

c109002

1243

C₅H₅NO

4(1H)-Pryidinone

c9000060

1244

C₅H₅NO

4(3H)-Pryidinone

c9000059

1245

C₅H₅NO

4-Pyridinol

c626642

1246

C₆H₅OH

phenol

1247

C₆H₆O

2,4-Cyclohexadienone

c24599573

1248

C₆H₆O

2,5-Cyclohexadienone

c5664335

1249

C₆H₅SH

Benzenethiol

phsh

1250

HO₂CCHNH₂CH₂OH

Serine

serine

1251

C₅H₈O₂

Acetylacetone

acac

1252

C₄H₈O₂S

Sulfolane

sulfolane

1253

CH(C₂H₃)₃

trivinyl methane

tvm

1254

C₆H₁₀O

cyclohexanone

chexo

1255

C₆H₁₂O

hexanal

c6h12o

1256

C₃H₇OC₃H₇

di-n-propyl ether

propr

1257

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1258

PF₆^-

Hexafluorophosphate ion

pf6-

1259

SeF₆

Selenium hexafluoride

sef6

1260

SF₅Cl

sulfur chloropentafluoride

sf5cl

1261

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1262

CF₃CHCl₂

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

cf3chcl2

1263

CHCl₂CClF₂

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

chcl2cclf2

1264

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1265

C₆H₅F

Fluorobenzene

bzf

1266

C₆H₅Cl

chlorobenzene

bzcl

1267

C₆H₅Br

bromobenzene

bzbr

1268

C₈H₆

Calicene

calicene

1269

C₆H₅CCH

phenylacetylene

phac

1270

C₈H₆

benzocyclobutadiene

bcbd

1271

C₈H₆

Pentalene

pentalene

1272

C₆H₅CHCH₂

Styrene

styrene

1273

C₈H₈

cyclooctatetraene

cot

1274

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1275

CH₃C₆H₄CH₃

meta-xylene

mxylene

1276

CH₃C₆H₄CH₃

paraxylene

pxylene

1277

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1278

C₈H₁₆

cyclooctane

cyclooct

1279

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1280

C₈H₁₈

Octane

c8h18

1281

C₆H₅CN

phenyl cyanide

phcn

1282

C₆H₁₂N₂

Triethylenediamine

ted

1283

C₄O₄^--

squarate dianion

c4o4--

1284

S₈

Octasulfur

1285

C₆H₄O₂

parabenzoquinone

pbq

1286

C₄H₄N₂O₂

Uracil

uracil

1287

C₆H₅OCH₃

Anisole

anisole

1288

C₅H₉NO₂

Proline

proline

1289

C₆H₁₂O₂

Methyl pivalate

c598981

1290

C₆H₁₂O₂

Hexanoic acid

hexa

1291

C₄F₄

tetrafluorcyclobutadiene

c4f4

1292

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1293

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1294

CF₂ClCF₂Cl

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

cf2clcf2cl

1295

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1296

CF₂ClCFCl₂

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

cf2clcfcl2

1297

CF₃CCl₃

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

cf3ccl3

1298

C₂F₆

hexafluoroethane

c2f6

1299

IF₇

Iodine heptafluoride

if7

1300

C₆H₄F₂

metadifluorobenzene

mdfb

1301

C₆H₄F₂

orthodifluorobenzene

odfb

1302

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1303

C₉H₈

Indene

indene

1304

C₉H₈

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

snt

1305

C₉H₁₂

n-propyl benzene

prbz

1306

C(CN)₄

tetracyanomethane

c5n4

1307

C₅H₄N₄

purine

1308

C₈H₇N

Indole

indole

1309

C₃H₃N₃O₃

cyanuric acid

cyanuric

1310

C₆H₅NO₂

Nitrobenzene

c6h5no2

1311

C₆H₅COOH

benzoic acid

benzo

1312

CH₃COC₆H₅

acetophenone

acph

1313

C₃Cl₃N₃

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

c3cl3n3

1314

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1315

C₁₀H₈

Azulene

azu

1316

C₁₀H₁₆

adamantane

1317

C₆N₄

Tetracyanoethylene

tcne

1318

C₆N₄^-

tetracyanoethylene anion

tcne-

1319

C₁₀H₂₂

Decane

decane

1320

C₄F₆

perfluorobutadiene

c4f6

1321

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1322

C₃F₈

perfluoropropane

c3f8

1323

Fe(CO)₅

Iron pentacarbonyl

ipc

1324

Fe(C₅H₅)₂

ferrocene

fecp2

1325

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1326

C₁₂H₈

Acenaphthylene

acenaph

1327

C₁₂H₁₀

biphenyl

1328

C₁₂H₁₀

Heptalene

heptalene

1329

C₆H₁₂O₆

Inositol

inositol

1330

C₆F₆

hexafluorobenzene

c6f6

1331

C₁₄H₁₀

Anthracene

anth

1332

C₁₄H₁₀

Phenanthrene

phenanthrene

1333

C₁₂H₁₀N₂

azobenzene

1334

C₁₆H₁₀

Pyrene

pyrene

1335

C₁₈H₁₂

Tetracene

tetracene

1336

C₂₄H₁₂

Coronene

coronene

1337

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. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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