CCCBDB List of Species with completed calculations

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List of which calculations are completed at TPSSh /STO-3G

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
4	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
5	He⁺	Helium atom cation	²S	K_h
6	HeH⁺	Helium hydride cation	¹Σ	C_∞v
7	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
8	Li^-	Lithium atom anion	¹S	K_h
9	K	Potassium atom	²S	K_h
10	LiH⁺	lithium hydride cation	²Σ	C_∞v
11	KH	Potassium hydride	¹Σ	C_∞v
12	MgH	magnesium monohydride	²Σ	C_∞v
13	ZnH⁺	Zinc, protonated
14	BeH₂⁺	Beryllium dihydride cation
15	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
16	Al	Aluminum atom	²P	K_h
17	Al^-	Aluminum atom anion	³P	K_h
18	Al⁺	Aluminum atom cation	¹S	K_h
19	Ga	Gallium atom	²P
20	Ga^-	Gallium atom anion	³P	O_h
21	Ga⁺	Gallium atom cation	¹S
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 anion		C_3v
28	BH₄	borohydride	²B₂	C_2v
29	BH₄	borohydride	²B₂	D_2d
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	SiH₂D₂	silane-d2
53	SiH₄	Silane	¹A₁	T_d
54	GeH₄	Germane	¹A₁	T_d
55	SnH₄	Stannane
56	SiH₅⁺	Silane, protonated
57	N	Nitrogen atom	⁴S	K_h
58	P	Phosphorus atom	⁴S	K_h
59	V⁺	Vanadium atom cation	⁵D	K_h
60	As	Arsenic atomic	⁴S	K_h
61	As^-	Arsenic anion	³P	K_h
62	As⁺	Arsenic cation	³P	K_h
63	Sb	Antimony atom
64	PH	phosphorus monohydride	³Σ^-	C_∞v
65	AsH	Arsenic monohydride	³Σ	C_∞v
66	SbH	Antimony monohydride
67	NH₂	Amino radical	²B₁	C_2v
68	NH₂⁺	Amino cation	³B₁	C_2v
69	NH₂⁺	Amino cation	¹A₁	C_2v
70	NH₃	Ammonia	¹A₁	C_3v
71	PH₃	Phosphine	¹A₁	C_3v
72	PH₃⁺	Phosphine cation	²A₁	C_3v
73	AsH₃	Arsine	¹A₁	C_3v
74	AsH₃⁺	Arsine cation	²A₁	C_3v
75	SbH₃	Stibine
76	AsH₄⁺	Arsonium
77	NH₄	Ammonium radical
78	NH₄⁺	ammonium cation	¹A₁	T_d
79	PH₄	Phosphoranyl radical
80	PH₄⁺	phosphonium cation
81	O	Oxygen atom	³S	K_h
82	S	Sulfur atom	³P	K_h
83	S	Sulfur atom
84	S^-	Sulfur atom anion	²P	K_h
85	S⁺	Sulfur atom cation	⁴S	K_h
86	Se	Selenium atom	³P	K_h
87	Se^-	Selenium atom anion	²P	K_h
88	Se⁺	Selenium atom cation	⁴S	K_h
89	Te	Tellurium atom
90	Te⁺	Tellurium atom cation
91	OH	Hydroxyl radical	²Π	C_∞v
92	OH^-	hydroxide anion	¹Σ	C_∞v
93	OH⁺	hydoxyl cation	³Σ	C_∞v
94	HS^-	mercapto anion	¹Σ	C_∞v
95	HS⁺	sulfur monohydride cation	³Σ	C_∞v
96	CrH	Chromium hydride	⁶Σ	C_∞v
97	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
98	HSe	Selenium monohydride	²Π	C_∞v
99	HSe^-	selenium monohydride anion	¹Σ	C_∞v
100	HSe⁺	selenium monohydride cation	³Σ	C_∞v
101	TeH	Telluryl radical
102	H₂O	Water	¹A₁	C_2v
103	H₂O^-	water anion	²A₁	C_2v
104	H₂O^-	water anion	²A^'	C_s
105	H₂O⁺	water cation	²B₁	C_2v
106	HDO	Water-d1	¹A₁	C_2v
107	H₂S	Hydrogen sulfide	¹A₁	C_2v
108	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
109	H₂Se	Hydrogen selenide	¹A₁	C_2v
110	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
111	H₂Te	Hydrogen Telluride
112	H₃O⁺	hydronium cation	¹A₁	C_3v
113	H₃S⁺	Sulfonium cation	¹A₁	C_3v
114	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
115	F	Fluorine atom	²P	K_h
116	F^-	Fluorine atom anion	¹S	K_h
117	F⁺	Fluorine atom cation	³S	K_h
118	F⁺	Fluorine atom cation	¹D	K_h
119	Cl	Chlorine atom	²P	K_h
120	Cl^-	Chlorine atom anion	¹S	K_h
121	Cl⁺	Chlorine atom cation	³P	K_h
122	Cl⁺	Chlorine atom cation	¹D	K_h
123	Br	Bromine atom	²P	K_h
124	Br^-	Bromine atom anion	¹S	K_h
125	Br⁺	Bromine atom cation	³P	K_h
126	I^-	Iodine atom anion	¹S	K_h
127	I⁺	Iodine atom cation	³P	K_h
128	HF	Hydrogen fluoride	¹Σ	C_∞v
129	HF^-	hydrogen fluoride anion	²Σ	C_∞v
130	HF⁺	hydrogen fluoride cation	²Π	C_∞v
131	HCl	Hydrogen chloride	¹Σ	C_∞v
132	HCl^-	hydrogen chloride anion	²Σ	C_∞v
133	HCl⁺	hydrogen chloride cation	²Π	C_∞v
134	HBr	hydrogen bromide	¹Σ	C_∞v
135	HBr^-	hydrogen bromide anion	²Σ	C_∞v
136	HBr⁺	hydrogen bromide cation	²Π	C_∞v
137	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
138	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
139	Kr	Krypton atom	¹S	K_h
140	Kr⁺	Krypton cation	²P	K_h
141	Xe	Xenon atom	¹S	K_h
142	HeLi⁺	Helium Lithium cation
143	ArH⁺	Argon hydride cation	¹Σ	C_∞v
144	KrH⁺	Protonated Krypton	¹Σ	C_∞v
145	XeH⁺	Xenon, protonated	¹Σ	C_∞v
146	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
147	NaLi	lithium sodium	¹Σ	C_∞v
148	Na₂	Sodium diatomic	¹Σ_g	D_∞h
149	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
150	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
151	NaK⁺	Sodium Potassium diatomic cation		1
152	LiAl	Lithium Aluminum
153	NaAl	Sodium aluminum	¹Σ	C_∞v
154	BGa	Boron Gallium	³Σ	C_∞v
155	AlGa	Aluminum Gallium	³Σ	C_∞v
156	AlGa	Aluminum Gallium	¹Σ	C_∞v
157	HBBH	Diborane(2)	³Σ_G	D_∞h
158	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
159	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
160	B₂H₆	Diborane	¹A_g	D_2h
161	B₂H₆⁺	Diborane cation
162	CaC	Calcium monocarbide
163	BSi	Boron silicide	⁴Σ	C_∞v
164	BSi	Boron silicide	²Σ	C_∞v
165	GeC	Germanium monocarbide	¹Σ	C_∞v
166	SiGe	Silicon Germanium
167	C₂H	Ethynyl radical	²Σ	C_∞v
168	C₂H^-	Ethynyl anion	¹Σ	C_∞v
169	C₂H₂	Acetylene	¹Σ_g	D_∞h
170	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
171	C₂H₂⁺	acetylene cation
172	H₂CC^-	vinylidene anion
173	HCCH^-	acetylene anion
174	HCCH^-	acetylene anion
175	Si₂H₂	disilyne
176	Si₂H₂	disilyne
177	Si₂H₂	disilyne
178	Si₂H₂	disilyne
179	CH₃Li	methyl lithium	¹A₁	C_3v
180	CH₂BH	methyleneborane	¹A₁	C_2v
181	C₂H₃	vinyl	²A^'	C_s
182	C₂H₃^-	vinyl anion	¹A^'	C_s
183	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
184	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
185	C₂H₄	Ethylene	¹A_g	D_2h
186	C₂H₄⁺	Ethylene cation	²B₃	D₂
187	Si₂H₄	Disilene
188	Si₂H₄	Disilene
189	Si₂H₄	Disilene
190	CH₃BH₂	methylborane	¹A^'	C_s
191	C₂H₅	Ethyl radical	²A^'	C_s
192	C₂H₆	Ethane	¹A_1g	D_3d
193	Si₂H₆	disilane	¹E_u	D_3d
194	LiN	Lithium Nitride	³Σ	C_∞v
195	LiP	Lithium monophosphide
196	LiP	Lithium monophosphide
197	MgN	Magnesium Nitride
198	MgN	Magnesium Nitride
199	BP	Boron monophosphide	³Π	C_∞v
200	BP	Boron monophosphide	¹Σ	C_∞v
201	GaP	Gallium monophosphide	³Σ	C_∞v
202	GaP	Gallium monophosphide	¹Σ	C_∞v
203	GaAs	Gallium arsenide	³Π
204	GaAs	Gallium arsenide	¹Σ
205	CN	Cyano radical	²Σ	C_∞v
206	SiP	Silicon monophosphide	²Π	C_∞v
207	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
208	N₂	Nitrogen diatomic
209	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
210	PN	Phosphorus mononitride	¹Σ	C_∞v
211	HCN	Hydrogen cyanide	¹Σ	C_∞v
212	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
213	HNC⁺	hydrogen isocyanide cation
214	HCP⁺	Phosphaethyne cation
215	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
216	LiNH₂	lithium amide
217	HBNH	Boranimine	¹Σ	C_∞v
218	H₂NN	Isodiazene
219	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
220	CH₂NH	Methanimine	¹A^'	C_s
221	CH₂NH⁺	Methanimine cation
222	CHNH₂	aminomethylene
223	CHNH₂⁺	Aminocarbene cation
224	BH₂NH₂	Boranamine
225	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
226	N₂H₄	Hydrazine	¹A	C₂
227	CH₃NH₂	methyl amine	¹A^'	C_s
228	SiH₃NH₂	Silane, amino
229	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
230	BH₃PH₃	borane phosphine
231	BH₃NH₃	borane ammonia	¹A₁	C_3v
232	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
233	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
234	N₂H₇⁺	ammonia ammonium dimer
235	LiSe	Lithium monoselenide
236	CaO	Calcium monoxide	¹Σ	C_∞v
237	CaS	Calcium sulfide	¹Σ	C_∞v
238	BO	boron monoxide	²Σ	C_∞v
239	GaO	Gallium monoxide	²Σ	C_∞v
240	GaS	Gallium monosulfide
241	CO	Carbon monoxide	¹Σ	C_∞v
242	CO^-	carbon monoxide anion	²Π	C_∞v
243	CO⁺	carbon monoxide cation	²Σ	C_∞v
244	SiO	Silicon monoxide	¹Σ	C_∞v
245	SiS	silicon monosulfide	¹Σ	C_∞v
246	CSe	Carbon monoselenide	¹Σ	C_∞v
247	GeO	Germanium monoxide	¹Σ	C_∞v
248	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
249	GeS	Germanium monosulfide	¹Σ	C_∞v
250	SiSe	Silicon Monoselenide
251	SiSe⁺	Silicon Monoselenide cation
252	GeSe	Germanium monoselenide
253	NO	Nitric oxide	²Π	C_∞v
254	NO^-	nitric oxide anion	³Σ	C_∞v
255	NO⁺	nitric oxide cation	¹Σ	C_∞v
256	NS	Mononitrogen monosulfide	²Π	C_∞v
257	PO	Phosphorus monoxide	²Π	C_∞v
258	PS	phosphorus sulfide	²Σ	C_∞v
259	NSe	Nitrogen monoselenide	²Π	C_∞v
260	AsS	Arsenic monosulfide	²Π	C_∞v
261	PSe	Phosphorus monoselenide	²Π	C_∞v
262	AsSe	Arsenic monoselenide	²Π	C_∞v
263	O₂	Oxygen diatomic	³Σ_g	D_∞h
264	O₂^-	oxygen diatomic anion	²Π	D_∞h
265	O₂^--	dioxygen dianion
266	SO	Sulfur monoxide	³Σ	C_∞v
267	SO	Sulfur monoxide	¹Σ	C_∞v
268	SO⁺	sulfur monoxide cation	²Π	C_∞v
269	S₂	Sulfur diatomic	³Σ_g	D_∞h
270	SeO	Selenium monoxide	³Σ	C_∞v
271	TeO	Tellurium monoxide
272	Se₂	Selenium diatomic	³Σ_g	D_∞h
273	Te₂	Tellurium diatomic
274	LiOH	lithium hydroxide	¹Σ	C_∞v
275	KOH	Potassium hydroxide	¹Σ	C_∞v
276	BeOH	beryllium monohydroxide	²A^'	C_s
277	HBO	Boron hydride oxide	¹Σ	C_∞v
278	HBS	hydrogen boron sulfide	¹Σ	C_∞v
279	COH	Hydroxymethylidyne
280	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
281	HCO	Formyl radical	²A^'	C_s
282	HCO^-	formyl anion	¹A^'	C_s
283	HCO⁺	Formyl cation	¹Σ	C_∞v
284	HNO	Nitrosyl hydride	¹A^'	C_s
285	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
286	NOH	Hydroxyimidogen	³A^"	C_s
287	NOH⁺	O-protonated nitric oxide	²A^'	C_s
288	HO₂⁺	Hydroperoxy cation	³A^"	C_s
289	HSO⁺	Sulfur Monoxide, S-protonated
290	SOH	Sulfur Hydroxide
291	SOH⁺	Sulfur Monoxide, protonated
292	H₂CO	Formaldehyde	¹A₁	C_2v
293	H₂CO^-	formaldehyde anion	²A^'	C_s
294	H₂CO^-	formaldehyde anion
295	H₂CO⁺	formaldehyde cation	²B₂	C_2v
296	H₂CS	Thioformaldehyde	¹A₁	C_2v
297	H₂CS^-	thioformaldehyde anion
298	H₂CS^-	thioformaldehyde anion
299	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
300	H₂CSe	Selenoformaldehyde
301	H₂O₂	Hydrogen peroxide	¹A	C₂
302	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
303	H₂OO	water oxide
304	HOSH	hydrogen thioperoxide
305	H₂S₂	Disulfane	¹A	C₂
306	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
307	H₂Se₂	hydrogen diselenide
308	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
309	CH₃O^-	methoxy anion	¹A₁	C_3v
310	CH₃O⁺	Methoxy cation	³A₁	C_3v
311	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
312	NH₂OH	hydroxylamine	¹A^'	C_s
313	NH₂OH⁺	Hydroxylamine cation
314	NH₂SH	Thiohydroxylamine
315	NH₂SH	Thiohydroxylamine
316	NH₃S	sulfidoazane
317	CH₃OH	Methyl alcohol	¹A^'	C_s
318	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
319	CH₃SH	Methanethiol	¹A^'	C_s
320	CH₃SH⁺	Methanethiol cation	²A^"	C_s
321	SiH₃OH	silanol
322	NH₂OH₂⁺	protonated hydroxylamine
323	NH₃OH⁺	N-protonated hydroxylamine
324	H₂OH₂O	water dimer	¹A^'	C_s
325	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
326	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
327	LiF	lithium fluoride	¹Σ	C_∞v
328	LiCl	lithium chloride	¹Σ	C_∞v
329	NaF⁺	sodium fluoride cation	²Σ	C_∞v
330	LiBr	Lithium Bromide	¹Σ	C_∞v
331	LiI	Lithium Iodide
332	NaI	Sodium Iodide
333	LiF⁺	lithium fluoride cation	²Π	C_∞v
334	TiCl	Titanium Monochloride	⁴Σ	C_∞v
335	ZnF	Zinc monofluoride	²Σ	C_∞v
336	CaBr	Calcium monobromide
337	BF	Boron monofluoride	¹Σ	C_∞v
338	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
339	GaF	Gallium monofluoride	¹Σ	C_∞v
340	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
341	AlBr	Aluminum monobromide
342	GaCl	Gallium monochloride	¹Σ_G	C_∞v
343	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
344	AlI	Aluminum monoiodide
345	GaBr	Gallium monobromide
346	CF	Fluoromethylidyne	²Π	C_∞v
347	SiF	silicon monofluoride	²Π	C_∞v
348	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
349	SiCl	Clorosilylidyne	²Π	C_∞v
350	CBr	Carbon monobromide	²Π	C_∞v
351	GeF	Germanium monofluoride	²Π	C_∞v
352	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
353	GeCl	Germanium monochloride	²Π	C_∞v
354	GeCl⁺	Germanium monochloride cation
355	SiBr	Silicon monobromide	²Π	C_∞v
356	SiBr⁺	Silicon monobromide cation
357	NCl	nitrogen monochloride	³Σ	C_∞v
358	AsCl	Arsenic monochloride	³Σ	C_∞v
359	PBr	Phosphorus monobromide
360	ClO	Monochlorine monoxide	²Π	C_∞v
361	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
362	SF	Monosulfur monofluoride	²Π	C_∞v
363	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
364	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
365	BrO	Bromine monoxide	²Π	C_∞v
366	BrO⁺	Bromine monoxide cation
367	SBr	Sulfur monobromide radical
368	SBr⁺	Sulfur monobromide cation
369	SeCl	Selenium monochloride	²Π	C_∞v
370	IO	Iodine monoxide
371	SeBr	Selenium monobromide
372	BrCl	Bromine monochloride	¹Σ	C_∞v
373	F₂	Fluorine diatomic	¹Σ_g	D_∞h
374	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
375	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
376	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
377	ClF⁺	clorine monofluoride cation	²Π	C_∞v
378	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
379	BrF	Bromine monofluoride	¹Σ	C_∞v
380	Br₂	Bromine diatomic	¹Σ_g	D_∞h
381	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
382	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
383	HCF	Fluoromethylene	¹A^'	C_s
384	HCF	Fluoromethylene	³A^"	C_s
385	HSiF	fluorosilylene
386	HSiCl	Chlorosilylene
387	HSiBr	monobromosilylene
388	HOF	Hypofluorous acid	¹A^'	C_s
389	HOCl	hypochlorous acid	¹A^'	C_s
390	HOCl⁺	hypochlorous acid cation
391	HOI	Hypoiodous acid
392	F₂H⁺	Fluorine, protonated	¹A^'	C_s
393	ClFH⁺	Chlorine fluoride, F-protonated
394	FClH⁺	Chlorine fluoride, Cl-protonated
395	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
396	CH₂Br	bromomethyl radical
397	CH₂F	fluoromethyl radical	²A	C_s
398	CH₂F⁺	fluoromethyl cation
399	CH₂Cl⁺	chloromethyl cation
400	CH₂Cl	chloromethyl radical	²A^'	C_s
401	CH₂Cl	chloromethyl radical	²B₁	C_2v
402	NH₂Cl	chloramine	¹A^'	C_s
403	CH₃F⁺	methyl fluoride cation
404	CH₃F	Methyl fluoride	¹A₁	C_3v
405	CH₃Cl	Methyl chloride	¹A₁	C_3v
406	CH₃Cl⁺	Methyl chloride cation
407	SiH₃F	monofluorosilane	¹A₁	C_3v
408	SiH₃Cl	chlorosilane	¹A₁	C₁
409	CH₃Br	methyl bromide	¹A₁	C_3v
410	GeH₃F	monofluorogermane
411	GeH₃Cl	monochlorogermane
412	SiH₃Br	bromosilane	¹A₁	C_3v
413	SiH₃I	Silyl Iodide
414	NH₃Cl⁺	protonated monochloroammonia
415	CH₃ClH⁺	methyl chloride, protonated
416	NH₄Cl	Ammonium chloride
417	LiNe⁺	Lithium Neon cation
418	Ar₂	Argon diatomic	¹S_g	D_∞h
419	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
420	C₃	carbon trimer	¹Σ_g	D_∞h
421	C₃	carbon trimer	¹A₁	C_2v
422	SiC₂	Silicon dicarbide
423	C₃H₄	cyclopropene	¹A₁	C_2v
424	CH₂CCH₂	allene	¹A₁	D_2d
425	CH₃CCH	propyne	¹A^'	C_3v
426	C₃H₆	Cyclopropane	¹A₁^'	D_3h
427	CH₂CHCH₃	Propene	¹A^'	C_s
428	C₃H₇	n-Propyl radical	²A^"	C₁
429	C₃H₇⁺	cyclopropane, protonated
430	CH₃CHCH₃	Isopropyl radical	²A	C₂
431	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
432	C₃H₈	Propane	¹A₁	C_2v
433	Si₃H₈	trisilane
434	LiCN	lithium cyanide	¹Σ	C*V LiCN
435	KCN	Potassium cyanide	¹Σ	C_∞v
436	KCN	Potassium cyanide	¹Σ	C_∞v
437	KCN	Potassium cyanide	¹A^'	C_s
438	ZnCN	Zinc monocyanide	²Σ	C_∞v
439	ZnNC	Zinc isocyanide	²Σ	C_∞v
440	AlCN	Aluminum monocyanide
441	AlNC	Aluminum isocyanide
442	CNN	Diazocarbene
443	N₃	azide radical	²Π_g	D_∞h
444	N₃⁺	azide cation	³Σ	C_∞v
445	HN₃	hydrogen azide	¹A^'	C_s
446	HN₃⁺	Hydrazoic acid cation
447	HNCNH	diiminomethane	¹A	C₂
448	HNNNH⁺	1,2-Triazadienium
449	NH₂NN⁺	hydrazoic acid, protonated
450	CH₃CN	Acetonitrile	¹A₁	C_3v
451	CH₃CN^-	acetonitrile anion	²E	C_3v
452	CH₃CN^-	acetonitrile anion	²A^'	C_s
453	CHNCH₂	2H-Azirine
454	CHNHCH	1H-Azirine
455	H₂CCNH	Ethenimine
456	H₂CNCH	methyleneaminomethylene
457	HCCNH₂	Ethynamine
458	HCNCH₂⁺	2H-Azirine cation
459	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
460	NH₂CNH⁺	cyanamide, cn protonated
461	NH₃CN⁺	cyanamide, amine protonated
462	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
463	CH₃CH₂NH₂	Ethylamine
464	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
465	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
466	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
467	Li₂O	dilithium oxide	¹Σ_g	D_∞h
468	Na₂O	disodium monoxide	¹Σ_g	Linear
469	Na₂O	disodium monoxide	¹A₁	C_2v
470	Na₂S	Sodium sulfide
471	Na₂S	Sodium sulfide
472	LiO₂	Lithium dioxide
473	NaO₂	Sodium superoxide
474	NCO	isocyanato radical	²Π	C_∞v
475	N₂O	Nitrous oxide	¹Σ	C_∞v
476	CO₂	Carbon dioxide	¹Σ_g	D_∞h
477	OCS	Carbonyl sulfide	¹Σ	C_∞v
478	CS₂	Carbon disulfide	¹Σ_g	D_∞h
479	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
480	OCSe	Carbonyl selenide	¹Σ	C_∞v
481	SCSe	Carbon sulfide selenide
482	SCTe	Carbon sulfide Telluride
483	NO₂	Nitrogen dioxide	²A₁	C_2v
484	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
485	NSO	sulfinyl amidogen
486	SNO	Nitrogen oxide sulfide
487	O₃	Ozone	¹A₁	C_s
488	SO₂	Sulfur dioxide	¹A₁	C_2v
489	SSO	Disulfur monoxide	¹A^'	C_s
490	S₃	Sulfur trimer	¹A₁	C_2v
491	S₃	Sulfur trimer
492	SeO₂	Selenium dioxide	¹A₁	C_2v
493	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
494	TeO₂	Tellurium Dioxide
495	HCCO	ketenyl radical	²Π	C_∞v
496	HCCO	ketenyl radical	²A^"	C_s
497	HCNO	fulminic acid	¹Σ	C_∞v
498	HNCS	Isothiocyanic acid
499	HSCN	thiocyanic acid	¹A^'	C_s
500	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	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

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Li^-

Lithium atom anion

¹S

K_h

Potassium atom

²S

K_h

LiH⁺

lithium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

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 anion

C_3v

BH₄

borohydride

²B₂

C_2v

BH₄

borohydride

²B₂

D_2d

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

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

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

HSe

Selenium monohydride

²Π

C_∞v

HSe^-

selenium monohydride anion

¹Σ

C_∞v

100

HSe⁺

selenium monohydride cation

³Σ

C_∞v

101

TeH

Telluryl radical

102

H₂O

Water

¹A₁

C_2v

103

H₂O^-

water anion

²A₁

C_2v

104

H₂O^-

water anion

²A^'

C_s

105

H₂O⁺

water cation

²B₁

C_2v

106

HDO

Water-d1

¹A₁

C_2v

107

H₂S

Hydrogen sulfide

¹A₁

C_2v

108

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

109

H₂Se

Hydrogen selenide

¹A₁

C_2v

110

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

111

H₂Te

Hydrogen Telluride

112

H₃O⁺

hydronium cation

¹A₁

C_3v

113

H₃S⁺

Sulfonium cation

¹A₁

C_3v

114

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

115

Fluorine atom

²P

K_h

116

F^-

Fluorine atom anion

¹S

K_h

117

F⁺

Fluorine atom cation

³S

K_h

118

F⁺

Fluorine atom cation

¹D

K_h

119

Chlorine atom

²P

K_h

120

Cl^-

Chlorine atom anion

¹S

K_h

121

Cl⁺

Chlorine atom cation

³P

K_h

122

Cl⁺

Chlorine atom cation

¹D

K_h

123

Bromine atom

²P

K_h

124

Br^-

Bromine atom anion

¹S

K_h

125

Br⁺

Bromine atom cation

³P

K_h

126

I^-

Iodine atom anion

¹S

K_h

127

I⁺

Iodine atom cation

³P

K_h

128

Hydrogen fluoride

¹Σ

C_∞v

129

HF^-

hydrogen fluoride anion

²Σ

C_∞v

130

HF⁺

hydrogen fluoride cation

²Π

C_∞v

131

HCl

Hydrogen chloride

¹Σ

C_∞v

132

HCl^-

hydrogen chloride anion

²Σ

C_∞v

133

HCl⁺

hydrogen chloride cation

²Π

C_∞v

134

HBr

hydrogen bromide

¹Σ

C_∞v

135

HBr^-

hydrogen bromide anion

²Σ

C_∞v

136

HBr⁺

hydrogen bromide cation

²Π

C_∞v

137

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

138

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

139

Krypton atom

¹S

K_h

140

Kr⁺

Krypton cation

²P

K_h

141

Xenon atom

¹S

K_h

142

HeLi⁺

Helium Lithium cation

143

ArH⁺

Argon hydride cation

¹Σ

C_∞v

144

KrH⁺

Protonated Krypton

¹Σ

C_∞v

145

XeH⁺

Xenon, protonated

¹Σ

C_∞v

146

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

147

NaLi

lithium sodium

¹Σ

C_∞v

148

Na₂

Sodium diatomic

¹Σ_g

D_∞h

149

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

150

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

151

NaK⁺

Sodium Potassium diatomic cation

152

LiAl

Lithium Aluminum

153

NaAl

Sodium aluminum

¹Σ

C_∞v

154

BGa

Boron Gallium

³Σ

C_∞v

155

AlGa

Aluminum Gallium

³Σ

C_∞v

156

AlGa

Aluminum Gallium

¹Σ

C_∞v

157

HBBH

Diborane(2)

³Σ_G

D_∞h

158

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

159

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

160

B₂H₆

Diborane

¹A_g

D_2h

161

B₂H₆⁺

Diborane cation

162

CaC

Calcium monocarbide

163

BSi

Boron silicide

⁴Σ

C_∞v

164

BSi

Boron silicide

²Σ

C_∞v

165

GeC

Germanium monocarbide

¹Σ

C_∞v

166

SiGe

Silicon Germanium

167

C₂H

Ethynyl radical

²Σ

C_∞v

168

C₂H^-

Ethynyl anion

¹Σ

C_∞v

169

C₂H₂

Acetylene

¹Σ_g

D_∞h

170

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

171

C₂H₂⁺

acetylene cation

172

H₂CC^-

vinylidene anion

173

HCCH^-

acetylene anion

174

HCCH^-

acetylene anion

175

Si₂H₂

disilyne

176

Si₂H₂

disilyne

177

Si₂H₂

disilyne

178

Si₂H₂

disilyne

179

CH₃Li

methyl lithium

¹A₁

C_3v

180

CH₂BH

methyleneborane

¹A₁

C_2v

181

C₂H₃

vinyl

²A^'

C_s

182

C₂H₃^-

vinyl anion

¹A^'

C_s

183

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

184

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

185

C₂H₄

Ethylene

¹A_g

D_2h

186

C₂H₄⁺

Ethylene cation

²B₃

D₂

187

Si₂H₄

Disilene

188

Si₂H₄

Disilene

189

Si₂H₄

Disilene

190

CH₃BH₂

methylborane

¹A^'

C_s

191

C₂H₅

Ethyl radical

²A^'

C_s

192

C₂H₆

Ethane

¹A_1g

D_3d

193

Si₂H₆

disilane

¹E_u

D_3d

194

LiN

Lithium Nitride

³Σ

C_∞v

195

LiP

Lithium monophosphide

196

LiP

Lithium monophosphide

197

MgN

Magnesium Nitride

198

MgN

Magnesium Nitride

199

Boron monophosphide

³Π

C_∞v

200

Boron monophosphide

¹Σ

C_∞v

201

GaP

Gallium monophosphide

³Σ

C_∞v

202

GaP

Gallium monophosphide

¹Σ

C_∞v

203

GaAs

Gallium arsenide

³Π

204

GaAs

Gallium arsenide

¹Σ

205

Cyano radical

²Σ

C_∞v

206

SiP

Silicon monophosphide

²Π

C_∞v

207

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

208

N₂

Nitrogen diatomic

209

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

210

Phosphorus mononitride

¹Σ

C_∞v

211

HCN

Hydrogen cyanide

¹Σ

C_∞v

212

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

213

HNC⁺

hydrogen isocyanide cation

214

HCP⁺

Phosphaethyne cation

215

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

216

LiNH₂

lithium amide

217

HBNH

Boranimine

¹Σ

C_∞v

218

H₂NN

Isodiazene

219

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

220

CH₂NH

Methanimine

¹A^'

C_s

221

CH₂NH⁺

Methanimine cation

222

CHNH₂

aminomethylene

223

CHNH₂⁺

Aminocarbene cation

224

BH₂NH₂

Boranamine

225

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

226

N₂H₄

Hydrazine

¹A

C₂

227

CH₃NH₂

methyl amine

¹A^'

C_s

228

SiH₃NH₂

Silane, amino

229

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

230

BH₃PH₃

borane phosphine

231

BH₃NH₃

borane ammonia

¹A₁

C_3v

232

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

233

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

234

N₂H₇⁺

ammonia ammonium dimer

235

LiSe

Lithium monoselenide

236

CaO

Calcium monoxide

¹Σ

C_∞v

237

CaS

Calcium sulfide

¹Σ

C_∞v

238

boron monoxide

²Σ

C_∞v

239

GaO

Gallium monoxide

²Σ

C_∞v

240

GaS

Gallium monosulfide

241

Carbon monoxide

¹Σ

C_∞v

242

CO^-

carbon monoxide anion

²Π

C_∞v

243

CO⁺

carbon monoxide cation

²Σ

C_∞v

244

SiO

Silicon monoxide

¹Σ

C_∞v

245

SiS

silicon monosulfide

¹Σ

C_∞v

246

CSe

Carbon monoselenide

¹Σ

C_∞v

247

GeO

Germanium monoxide

¹Σ

C_∞v

248

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

249

GeS

Germanium monosulfide

¹Σ

C_∞v

250

SiSe

Silicon Monoselenide

251

SiSe⁺

Silicon Monoselenide cation

252

GeSe

Germanium monoselenide

253

Nitric oxide

²Π

C_∞v

254

NO^-

nitric oxide anion

³Σ

C_∞v

255

NO⁺

nitric oxide cation

¹Σ

C_∞v

256

Mononitrogen monosulfide

²Π

C_∞v

257

Phosphorus monoxide

²Π

C_∞v

258

phosphorus sulfide

²Σ

C_∞v

259

NSe

Nitrogen monoselenide

²Π

C_∞v

260

AsS

Arsenic monosulfide

²Π

C_∞v

261

PSe

Phosphorus monoselenide

²Π

C_∞v

262

AsSe

Arsenic monoselenide

²Π

C_∞v

263

O₂

Oxygen diatomic

³Σ_g

D_∞h

264

O₂^-

oxygen diatomic anion

²Π

D_∞h

265

O₂^--

dioxygen dianion

266

Sulfur monoxide

³Σ

C_∞v

267

Sulfur monoxide

¹Σ

C_∞v

268

SO⁺

sulfur monoxide cation

²Π

C_∞v

269

S₂

Sulfur diatomic

³Σ_g

D_∞h

270

SeO

Selenium monoxide

³Σ

C_∞v

271

TeO

Tellurium monoxide

272

Se₂

Selenium diatomic

³Σ_g

D_∞h

273

Te₂

Tellurium diatomic

274

LiOH

lithium hydroxide

¹Σ

C_∞v

275

KOH

Potassium hydroxide

¹Σ

C_∞v

276

BeOH

beryllium monohydroxide

²A^'

C_s

277

HBO

Boron hydride oxide

¹Σ

C_∞v

278

HBS

hydrogen boron sulfide

¹Σ

C_∞v

279

COH

Hydroxymethylidyne

280

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

281

HCO

Formyl radical

²A^'

C_s

282

HCO^-

formyl anion

¹A^'

C_s

283

HCO⁺

Formyl cation

¹Σ

C_∞v

284

HNO

Nitrosyl hydride

¹A^'

C_s

285

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

286

NOH

Hydroxyimidogen

³A^"

C_s

287

NOH⁺

O-protonated nitric oxide

²A^'

C_s

288

HO₂⁺

Hydroperoxy cation

³A^"

C_s

289

HSO⁺

Sulfur Monoxide, S-protonated

290

SOH

Sulfur Hydroxide

291

SOH⁺

Sulfur Monoxide, protonated

292

H₂CO

Formaldehyde

¹A₁

C_2v

293

H₂CO^-

formaldehyde anion

²A^'

C_s

294

H₂CO^-

formaldehyde anion

295

H₂CO⁺

formaldehyde cation

²B₂

C_2v

296

H₂CS

Thioformaldehyde

¹A₁

C_2v

297

H₂CS^-

thioformaldehyde anion

298

H₂CS^-

thioformaldehyde anion

299

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

300

H₂CSe

Selenoformaldehyde

301

H₂O₂

Hydrogen peroxide

¹A

C₂

302

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

303

H₂OO

water oxide

304

HOSH

hydrogen thioperoxide

305

H₂S₂

Disulfane

¹A

C₂

306

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

307

H₂Se₂

hydrogen diselenide

308

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

309

CH₃O^-

methoxy anion

¹A₁

C_3v

310

CH₃O⁺

Methoxy cation

³A₁

C_3v

311

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

312

NH₂OH

hydroxylamine

¹A^'

C_s

313

NH₂OH⁺

Hydroxylamine cation

314

NH₂SH

Thiohydroxylamine

315

NH₂SH

Thiohydroxylamine

316

NH₃S

sulfidoazane

317

CH₃OH

Methyl alcohol

¹A^'

C_s

318

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

319

CH₃SH

Methanethiol

¹A^'

C_s

320

CH₃SH⁺

Methanethiol cation

²A^"

C_s

321

SiH₃OH

silanol

322

NH₂OH₂⁺

protonated hydroxylamine

323

NH₃OH⁺

N-protonated hydroxylamine

324

H₂OH₂O

water dimer

¹A^'

C_s

325

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

326

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

327

LiF

lithium fluoride

¹Σ

C_∞v

328

LiCl

lithium chloride

¹Σ

C_∞v

329

NaF⁺

sodium fluoride cation

²Σ

C_∞v

330

LiBr

Lithium Bromide

¹Σ

C_∞v

331

LiI

Lithium Iodide

332

NaI

Sodium Iodide

333

LiF⁺

lithium fluoride cation

²Π

C_∞v

334

TiCl

Titanium Monochloride

⁴Σ

C_∞v

335

ZnF

Zinc monofluoride

²Σ

C_∞v

336

CaBr

Calcium monobromide

337

Boron monofluoride

¹Σ

C_∞v

338

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

339

GaF

Gallium monofluoride

¹Σ

C_∞v

340

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

341

AlBr

Aluminum monobromide

342

GaCl

Gallium monochloride

¹Σ_G

C_∞v

343

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

344

AlI

Aluminum monoiodide

345

GaBr

Gallium monobromide

346

Fluoromethylidyne

²Π

C_∞v

347

SiF

silicon monofluoride

²Π

C_∞v

348

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

349

SiCl

Clorosilylidyne

²Π

C_∞v

350

CBr

Carbon monobromide

²Π

C_∞v

351

GeF

Germanium monofluoride

²Π

C_∞v

352

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

353

GeCl

Germanium monochloride

²Π

C_∞v

354

GeCl⁺

Germanium monochloride cation

355

SiBr

Silicon monobromide

²Π

C_∞v

356

SiBr⁺

Silicon monobromide cation

357

NCl

nitrogen monochloride

³Σ

C_∞v

358

AsCl

Arsenic monochloride

³Σ

C_∞v

359

PBr

Phosphorus monobromide

360

ClO

Monochlorine monoxide

²Π

C_∞v

361

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

362

Monosulfur monofluoride

²Π

C_∞v

363

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

364

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

365

BrO

Bromine monoxide

²Π

C_∞v

366

BrO⁺

Bromine monoxide cation

367

SBr

Sulfur monobromide radical

368

SBr⁺

Sulfur monobromide cation

369

SeCl

Selenium monochloride

²Π

C_∞v

370

Iodine monoxide

371

SeBr

Selenium monobromide

372

BrCl

Bromine monochloride

¹Σ

C_∞v

373

F₂

Fluorine diatomic

¹Σ_g

D_∞h

374

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

375

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

376

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

377

ClF⁺

clorine monofluoride cation

²Π

C_∞v

378

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

379

BrF

Bromine monofluoride

¹Σ

C_∞v

380

Br₂

Bromine diatomic

¹Σ_g

D_∞h

381

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

382

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

383

HCF

Fluoromethylene

¹A^'

C_s

384

HCF

Fluoromethylene

³A^"

C_s

385

HSiF

fluorosilylene

386

HSiCl

Chlorosilylene

387

HSiBr

monobromosilylene

388

HOF

Hypofluorous acid

¹A^'

C_s

389

HOCl

hypochlorous acid

¹A^'

C_s

390

HOCl⁺

hypochlorous acid cation

391

HOI

Hypoiodous acid

392

F₂H⁺

Fluorine, protonated

¹A^'

C_s

393

ClFH⁺

Chlorine fluoride, F-protonated

394

FClH⁺

Chlorine fluoride, Cl-protonated

395

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

396

CH₂Br

bromomethyl radical

397

CH₂F

fluoromethyl radical

²A

C_s

398

CH₂F⁺

fluoromethyl cation

399

CH₂Cl⁺

chloromethyl cation

400

CH₂Cl

chloromethyl radical

²A^'

C_s

401

CH₂Cl

chloromethyl radical

²B₁

C_2v

402

NH₂Cl

chloramine

¹A^'

C_s

403

CH₃F⁺

methyl fluoride cation

404

CH₃F

Methyl fluoride

¹A₁

C_3v

405

CH₃Cl

Methyl chloride

¹A₁

C_3v

406

CH₃Cl⁺

Methyl chloride cation

407

SiH₃F

monofluorosilane

¹A₁

C_3v

408

SiH₃Cl

chlorosilane

¹A₁

C₁

409

CH₃Br

methyl bromide

¹A₁

C_3v

410

GeH₃F

monofluorogermane

411

GeH₃Cl

monochlorogermane

412

SiH₃Br

bromosilane

¹A₁

C_3v

413

SiH₃I

Silyl Iodide

414

NH₃Cl⁺

protonated monochloroammonia

415

CH₃ClH⁺

methyl chloride, protonated

416

NH₄Cl

Ammonium chloride

417

LiNe⁺

Lithium Neon cation

418

Ar₂

Argon diatomic

¹S_g

D_∞h

419

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

420

C₃

carbon trimer

¹Σ_g

D_∞h

421

C₃

carbon trimer

¹A₁

C_2v

422

SiC₂

Silicon dicarbide

423

C₃H₄

cyclopropene

¹A₁

C_2v

424

CH₂CCH₂

allene

¹A₁

D_2d

425

CH₃CCH

propyne

¹A^'

C_3v

426

C₃H₆

Cyclopropane

¹A₁^'

D_3h

427

CH₂CHCH₃

Propene

¹A^'

C_s

428

C₃H₇

n-Propyl radical

²A^"

C₁

429

C₃H₇⁺

cyclopropane, protonated

430

CH₃CHCH₃

Isopropyl radical

²A

C₂

431

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

432

C₃H₈

Propane

¹A₁

C_2v

433

Si₃H₈

trisilane

434

LiCN

lithium cyanide

¹Σ

C*V LiCN

435

KCN

Potassium cyanide

¹Σ

C_∞v

436

KCN

Potassium cyanide

¹Σ

C_∞v

437

KCN

Potassium cyanide

¹A^'

C_s

438

ZnCN

Zinc monocyanide

²Σ

C_∞v

439

ZnNC

Zinc isocyanide

²Σ

C_∞v

440

AlCN

Aluminum monocyanide

441

AlNC

Aluminum isocyanide

442

CNN

Diazocarbene

443

N₃

azide radical

²Π_g

D_∞h

444

N₃⁺

azide cation

³Σ

C_∞v

445

HN₃

hydrogen azide

¹A^'

C_s

446

HN₃⁺

Hydrazoic acid cation

447

HNCNH

diiminomethane

¹A

C₂

448

HNNNH⁺

1,2-Triazadienium

449

NH₂NN⁺

hydrazoic acid, protonated

450

CH₃CN

Acetonitrile

¹A₁

C_3v

451

CH₃CN^-

acetonitrile anion

²E

C_3v

452

CH₃CN^-

acetonitrile anion

²A^'

C_s

453

CHNCH₂

2H-Azirine

454

CHNHCH

1H-Azirine

455

H₂CCNH

Ethenimine

456

H₂CNCH

methyleneaminomethylene

457

HCCNH₂

Ethynamine

458

HCNCH₂⁺

2H-Azirine cation

459

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

460

NH₂CNH⁺

cyanamide, cn protonated

461

NH₃CN⁺

cyanamide, amine protonated

462

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

463

CH₃CH₂NH₂

Ethylamine

464

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

465

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

466

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

467

Li₂O

dilithium oxide

¹Σ_g

D_∞h

468

Na₂O

disodium monoxide

¹Σ_g

Linear

469

Na₂O

disodium monoxide

¹A₁

C_2v

470

Na₂S

Sodium sulfide

471

Na₂S

Sodium sulfide

472

LiO₂

Lithium dioxide

473

NaO₂

Sodium superoxide

474

NCO

isocyanato radical

²Π

C_∞v

475

N₂O

Nitrous oxide

¹Σ

C_∞v

476

CO₂

Carbon dioxide

¹Σ_g

D_∞h

477

OCS

Carbonyl sulfide

¹Σ

C_∞v

478

CS₂

Carbon disulfide

¹Σ_g

D_∞h

479

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

480

OCSe

Carbonyl selenide

¹Σ

C_∞v

481

SCSe

Carbon sulfide selenide

482

SCTe

Carbon sulfide Telluride

483

NO₂

Nitrogen dioxide

²A₁

C_2v

484

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

485

NSO

sulfinyl amidogen

486

SNO

Nitrogen oxide sulfide

487

O₃

Ozone

¹A₁

C_s

488

SO₂

Sulfur dioxide

¹A₁

C_2v

489

SSO

Disulfur monoxide

¹A^'

C_s

490

S₃

Sulfur trimer

¹A₁

C_2v

491

S₃

Sulfur trimer

492

SeO₂

Selenium dioxide

¹A₁

C_2v

493

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

494

TeO₂

Tellurium Dioxide

495

HCCO

ketenyl radical

²Π

C_∞v

496

HCCO

ketenyl radical

²A^"

C_s

497

HCNO

fulminic acid

¹Σ

C_∞v

498

HNCS

Isothiocyanic acid

499

HSCN

thiocyanic acid

¹A^'

C_s

500

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

501

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

502

HOCO

Hydrocarboxyl radical

¹A^'

cis

503

HOCO

Hydrocarboxyl radical

¹A^'

trans

504

O₃H⁺

protonated ozone

¹A^'

C_s

505

O₃H⁺

protonated ozone

506

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

507

C₂H₂O

Oxirene

¹A₁

C_2v

508

CH₂CO

Ketene

¹A₁

C_2v

509

CH₂CS

Thioketene

510

Be(OH)₂

Beryllium hydroxide

511

Be(OH)₂

Beryllium hydroxide

512

Be(OH)₂

Beryllium hydroxide

513

H₂COO

Dioxymethyl radical

²A^'

C_s

514

H₂COO⁺

dioxymethyl cation

²A^'

C_s

515

HCOOH

Formic acid

¹A^'

C_s

516

HCOOH

Formic acid

517

BH₃CO

Borane carbonyl

¹A₁

C_3v

518

CH₂COH⁺

ketene, protonated

519

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

520

CHSNH₂

thioformamide

521

NHCHSH

Methanimidothioic acid

522

C₂H₄O

Ethylene oxide

¹A₁

C_2v

523

C₂H₄O⁺

ethylene oxide cation

524

CH₃CHO

Acetaldehyde

¹A^'

C_s

525

CH₃CHO⁺

acetaldehyde cation

526

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

527

C₂H₄S

Thiirane

¹A₁

C_2v

528

CH₂CHSH

Ethenethiol

529

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

530

NH₂CHOH⁺

Formamide, O-protonated

531

CH₃SSH

Hydrogen methyl disulfide

532

HSCH₂SH

Methanedithiol

533

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

534

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

535

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

536

NH₂CH₂OH

aminomethanol

537

CH₃CH₂OH

Ethanol

¹A^'

C_s

538

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

539

CH₃CH₂SH

ethanethiol

¹A^'

C_s

540

CH₃CH₂SH

ethanethiol

¹A

C₁

541

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

542

CH₃SCH₃⁺

dimethyl sulfide cation

543

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

544

CNF

iso cyanogen fluoride

¹Σ

C_∞v

545

BrCN

Cyanogen bromide

¹Σ

C_∞v

546

ICN

Cyanogen iodide

¹Σ

C_∞v

547

FBO

Boron monofluoride monoxide

548

BeBr₂

Beryllium bromide

549

CaBr₂

Calcium dibromide

550

BF₂

Boron difluoride radical

²A₁

C_2v

551

FNO

Nitrosyl fluoride

¹A^'

C_s

552

ClNO

Nitrosyl chloride

¹A^'

C_s

553

FNS

Thionitrosyl fluoride

¹A^'

C_s

554

FSN

Thiazyl fluoride

¹A^'

C_s

555

OPCl

Phosphorus oxychloride

556

INO

Nitrosyl iodide

¹A^'

C_s

557

CF₂

Difluoromethylene

¹A₁

D_∞h

558

CFCl

chlorofluoromethylene

¹A^'

C_s

559

SiF₂

Silicon difluoride

¹A₁

C_2v

560

GeCl₂

Germanium dichloride

¹A₁

C_2v

561

CBr₂

dibromomethylene

¹A₁

C_2v

562

CBr₂

dibromomethylene

³B₁

C_2v

563

FOO⁺

Fluorine dioxide cation

564

OClO

Chlorine dioxide

²B₁

D_∞h

565

OClO^-

Chlorine dioxide anion

¹A^'

C_s

566

ClSO

Sulfur chloride oxide

²A^"

C_s

567

BrOO

Bromine dioxide

568

OBrO

Bromine dioxide radical

²B₁

C_2v

569

PF₂

Phosphorus difluoride

570

PF₂⁺

Phosphorus difluoride cation

571

FClO

chlorosyl fluoride

¹A^'

C_s

572

ClOF

Chlorine hypofluorite

¹A^'

C_s

573

SF₂

sulfur difluoride

¹A₁

C_2v

574

SeF₂

Selenium difluoride

575

SeCl₂

Selenium Dichloride

576

SBr₂

Sulfur dibromide

577

SeBr₂

Selenium dibromide

578

Br₃^-

tribromide anion

579

I₃^-

triiodide

580

SFCl

Sulfur chloride fluoride

581

HCCF

Fluoroacetylene

¹Σ

C_∞v

582

HCCBr

bromoacetylene

¹Σ

C_∞v

583

CHCl₂

dichloromethyl radical

²B₁

C_2v

584

CHCl₂

dichloromethyl radical

²A^'

C_s

585

CHF₂

difluoromethyl radical

²A

C_s

586

CHF₂⁺

difluoromethyl cation

587

CHFCl

Chlorofluoromethyl radical

588

CHFCl⁺

Chlorofluoromethyl cation

589

CHCl₂⁺

dichloromethyl cation

590

CHBr₂

dibromomethyl radical

591

NHF₂

difluoramine

592

NHCl₂

dichloroamine

593

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

594

SiH₂F₂

difluorosilane

595

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

596

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

597

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

598

CH₂FI

fluoroiodomethane

599

CH₂Br₂

dibromomethane

¹A₁

C_2v

600

CH₂ClI

chloroiodomethane

601

CH₂BrI

bromoiodomethane

602

CH₂I₂

Diiodomethane

603

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

604

CH₃MgBr

Methyl Magnesium Bromide

605

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

606

C₂H₃I

Vinyl iodide

607

CH₂FOH

fluoromethanol

608

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

609

CHClCH₃

1-chloroethyl radical

²A

C₁

610

C₂H₅Br

Ethyl bromide

¹A^'

C_s

611

C₂H₅I

Ethyl iodide

612

XeF₂

Xenon difluoride

613

C₄

Carbon tetramer

³Σ_g

D_∞h

614

C₄

Carbon tetramer

615

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

616

C₄H₄

Tetrahedrane

617

C₄H₆

1-Methylcyclopropene

¹A

C₁

618

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

619

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

620

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

621

C₂N₂

Cyanogen

¹Σ_g

D_∞h

622

As₄

Arsenic tetramer

¹A₁

T_d

623

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

624

H₂CNCN

cyanamide, methylene

625

HNCCNH

Ethenediimine

626

CH₃N₃

methyl azide

¹A^'

C_s

627

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

628

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

629

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

630

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

631

C₂H₅CN

ethyl cyanide

¹A^'

C_s

632

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

633

H₂NCHCHNH₂

diaminoethylene

634

CH₇N₃

triaminomethane

635

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

636

N(SiH₃)₃

trisilylamine

637

(CH₃)₃NH⁺

protonated trimethyl amine

638

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

639

K₂O₂

dipotassium dioxide

640

C₃O

Tricarbon monoxide

¹Σ

C_∞v

641

ONNO

NO dimer

¹A_g

trans C2H

642

ONNO

NO dimer

¹A₁

cis C2V

643

S₂N₂

Disulfur dinitride

¹A_G

D_2h

644

CS₃^--

Carbonotrithioate

645

SO₃

Sulfur trioxide

¹A₁^'

D_3h

646

SO₃^--

Sulfate dianion

647

S₄

Sulfur tetramer

648

S₄

Sulfur tetramer

649

S₄

Sulfur tetramer

650

TeO₃

Tellurium trioxide

651

HNO₃

Nitric acid

¹A^'

C_s

652

NH₂NO₂

nitramide

¹A^'

C_s

653

C₃H₂O

Propadienal

654

C₃H₂O

Propadienal

655

C₂H₂O₂

Ethanedial

¹A_g

C_2h

656

C₂H₃NO

Nitrosoethylene

657

CH₃NCO

methylisocyante

658

HOCH₂CN

cyanomethanol

659

CH₃NO₂

Methane, nitro-

¹A^'

C_s

660

H₃AlO₃

Aluminum hydroxide

661

CH₂CHCHO

Acrolein

¹A^'

C_s

662

CH₂CHCHO

Acrolein

663

CH₂C(OH)NH₂

1-amino vinyl alchohol

664

CH₃C(OH)=NH

Ethaninidic acid

665

CH₃CSNH₂

Ethanethioamide

666

C₃H₅OH

Cyclopropanol

¹A

C₁

667

C₃H₆O

Acetone enol

¹A^'

C_s

668

CH₃CH₂CHO

Propanal

¹A^'

C_s

669

CH₃COCH₃

Acetone

¹A₁

C_2v

670

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

671

C₃H₇OH

1-Propanol

672

Li₂F₂

Lithium fluoride dimer

673

FNO₂

Nitryl fluoride

¹A₁

C_2v

674

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

675

CF₂O

Carbonic difluoride

¹A₁

C_2v

676

CF₂O⁺

Carbonic difluoride cation

677

BF₃⁺

boron trifluoride cation

678

BClF₂

Chlorodifluoroborane

679

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

680

BCl₃⁺

Boron Trichloride cation

681

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

682

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

683

CF₂Cl

difluorochloromethyl radical

684

CFCl₂

dichlorofluoromethyl radical

685

CBr₃

tribromomethyl radical

686

ClO₂F

Chloryl fluoride

¹A^'

C_s

687

ClOOCl

Dichlorine dioxide

¹A

C₂

688

SSCl₂

Thiothionyl chloride

689

NF₃

Nitrogen trifluoride

¹A₁

C_3v

690

NCl₃

nitrogen trichloride

¹A₁

C_3v

691

SbF₃

Antimony Trifluoride

692

AsCl₃

Arsenous trichloride

¹A₁

C_3v

693

SbCl₃

Antimony Trichloride

694

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

695

NI₃

Nitrogen triiodide

696

PI₃

Phosphorus triiodide

697

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

698

ClF₃

Chlorine trifluoride

¹A₁

C_2v

699

IF₃

iodone trifluoride

700

HClO₃

Chloric Acid

¹A^'

C_s

701

HClO₃

Chloric Acid

¹A

C₁

702

CHF₃

Methane, trifluoro-

¹A₁

C_3v

703

SiHF₃

trifluorosilane

704

CHCl₃

Chloroform

¹A₁

C_3v

705

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

706

CHFClBr

fluorochlorobromomethane

¹A

C₁

707

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

708

CHF₂I

difluoroiodomethane

709

CHBr₂F

dibromofluoromethane

710

CHFClI

fluorochloroiodomethane

711

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

712

AsF₃H⁺

Arsenic trifluoride, protonated

713

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

714

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

715

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

716

CHBrCHBr

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

717

CHBrCHBr

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

718

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

719

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

720

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

721

CH₂BrCH₂Cl

1-bromo-2-chloroethane

722

CH₂BrCH₂Cl

1-bromo-2-chloroethane

723

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

724

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

725

CH₂CHCH₂F

Allyl Fluoride

726

CH₂CHCH₂F

Allyl Fluoride

727

CH₃CHCHF

trans-1-Fluoro-1-propene

728

CH₂FCH₂OH

2-fluoroethanol

729

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

730

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

731

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

732

CH₂FCH₂CH₃

1-Fluoropropane

733

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

734

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

735

B₅H₉

pentaborane9

736

C₅H₄

pentatetraene

737

C₅H₆

Propellane

¹A₁

D_3h

738

C₅H₈

Bicyclo[1.1.1]pentane

739

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

740

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

741

C₄H₅N

Pyrrole

¹A₁

C_2v

742

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

743

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

744

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

745

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

746

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

747

B₂O₃

diboron trioxide

748

B₂O₃

diboron trioxide

749

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

750

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

751

CHOOCHO

diformyl ether

752

C₃H₃NO

Isoxazole

¹A^'

C_s

753

C₃H₃NS

Thiazole

754

C₄H₄O

Furan

¹A₁

C₂

755

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

756

C₄H₄Se

selenophene

757

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

758

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

759

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

760

CH₂CHSCHCH₂

Divinyl sulfide

761

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

762

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

763

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

764

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

765

C₄H₁₀O

Methyl propyl ether

¹A

C₁

766

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

767

C₄H₉SH

1-Butanethiol

768

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

769

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

770

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

771

GeF₄

Germanium tetrafluoride

¹A₁

T_d

772

CCl₄

Carbon tetrachloride

¹A₁

T_d

773

CBrCl₂F

bromodichlorofluoromethane

774

CBr₂ClF

dibromochlorofluoromethane

775

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

776

CCl₃I

trichloroiodomethane

777

CFBr₃

fluorotribromomethane

¹A₁

C_3v

778

CFClBrI

fluorochlorobromoiodomethane

779

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

780

CF₂I₂

difluorodiiodomethane

781

CBr₄

Carbon tetrabromide

¹A₁

T_d

782

CCl₂I₂

dichlorodiiodomethane

783

SiBr₄

Silicon tetrabromide

¹A₁

T_d

784

GeBr₄

Germanium tetrabromide

785

CI₄

tetraiodomethane

786

SiI₄

silicon tetraiodide

787

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

788

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

789

SeF₄

Selenium tetrafluoride

790

SCl₄

Sulfur tetrachloride

791

CH₂ClCCCl

1,3-dichloropropyne

792

CHCl₂CCH

3,3-dichloropropyne

793

CHCl₂CHO

dichloroacetaldehyde

794

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

795

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

796

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

797

CH₂FCH₂CH₂F

1,3-difluoropropane

798

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

799

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

800

XeF₄

Xenon tetrafluoride

801

C₂H₂N₂O

Furazan

802

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

803

C₆H₆

Prismane

804

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

805

C₆H₆

Benzene

¹A_1g

D_6h

806

C₆H₆

Benzvalene

¹A₁

C_2v

807

C₆H₆

Dewar Benzene

808

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

809

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

810

C₆H₁₀

3-Hexyne

¹A₁

C_2v

811

N₃P₃

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

812

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

813

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

814

C₃H₂O₃

vinylene carbonate

815

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

816

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

817

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

818

C₅H₆O

2H-Pyran

819

C₅H₆O

Pentadienal

820

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

821

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

822

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

823

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

824

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

825

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

826

C₄F₂

difluorobutadiyne

827

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

828

C₂ClF₃

Ethene, chlorotrifluoro-

829

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

830

CFClCClF

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

¹A_G

C_2h

831

CFClCFCl

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

¹A₁

C_2v

832

C₂Br₄

tetrabromoethene

833

SiF₅^-

silicon pentafluoride anion

834

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

835

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

836

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

837

IF₅

pentafluoroiodine

838

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

839

CHCl₂CHCl₂

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

840

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

841

C₄H₈O₂

Butanoic acid

¹A

C₁

842

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

843

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

844

CH(CN)₃

tricyanomethane

845

HN=C=C(CN)₂

Dicyanoketenimine

846

C₅H₄O₂

furfural

¹A^'

OCCO cis

847

C₅H₄O₂

furfural

¹A^'

OCCO trans

848

C₇H₁₀

Norbornene

849

C₆H₁₂O

Oxepane

850

F₂CCCF₂

tetrafluoroallene

851

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

852

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

853

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

854

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

855

C₈H₈

cubane

¹A_1G

O_h

856

S₄N₄

Tetrasulfur tetranitride

857

C₆H₅CHO

benzaldehyde

¹A^'

C_s

858

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

859

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

860

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

861

C₆H₄Cl₂

1,4-dichlorobenzene

862

C₆H₅NO

nitrosobenzene

¹A^'

C_s

863

C₃F₆

hexafluoropropene

864

C₈H₁₈O

1-Octanol

865

C₁₀H₈

naphthalene

¹A_g

D_2h

866

C₁₀H₁₀

bullvalene

867

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

868

S₂F₁₀

disulphur decafluoride

869

C₁₃H₁₀

Fluorene

870

C₁₄H₁₄

Bibenzyl

¹A

C₂

871

C₆H₅COC₆H₅

benzophenone

¹A

C₂

872

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	HeH	Helium hydride	heh
12	Li	Lithium atom	li
13	Li⁺	Lithium atom cation	li+
14	Na	Sodium atom	na
15	Na^-	Sodium atom anion	na-
16	Na⁺	Sodium atom cation	na+
17	K^-	Potassium atom anion	k-
18	K⁺	Potassium atom cation	k+
19	Cu	Copper atom	cu
20	Cu^-	Copper atom anion	cu-
21	Cu⁺	Copper atom cation	cu+
22	LiH	Lithium Hydride	lih
23	LiH^-	lithium hydride anion	lih-
24	NaH	sodium hydride	nah
25	NaH^-	sodium hydride anion	nah-
26	NaH⁺	sodium hydride cation	nah+
27	KH⁺	Potassium hydrogen cation	kh+
28	CuH	Copper monohydride	cuh
29	Be	Beryllium atom	be
30	Be^-	Beryllium atom anion	be-
31	Be⁺	Beryllium atom cation	be+
32	Mg	Magnesium atom	mg
33	Mg^-	Magnesium atom anion	mg-
34	Mg⁺	Magnesium atom cation	mg+
35	Ca	Calcium atom	ca
36	Ca^-	Calcium atom anion	ca-
37	Ca⁺	Calcium atom cation	ca+
38	Zn	Zinc atom	zn
39	Zn^-	Zinc atom anion	zn-
40	Zn⁺	Zinc atom cation	zn+
41	BeH	beryllium monohydride	beh
42	BeH^-	berylium monohydride anion	beh-
43	BeH⁺	beryllium monohydride cation	beh+
44	MgH^-	magnesium monohydride anion	mgh-
45	MgH⁺	magnesium monohydride cation	mgh+
46	CaH	Calcium monohydride	cah
47	CaH⁺	Calcium monohydride cation	cah+
48	TiH	Titanium monohydride	tih
49	ZnH	Zinc monohydride	znh
50	BeH₂	beryllium dihydride	beh2
51	CaH₂	Calcium Hydride	cah2
52	ZnH₂	Zinc hydride	znh2
53	B	Boron atom	b
54	B^-	Boron atom anion	b-
55	B⁺	Boron atom cation	b+
56	Sc	Scandium atom	sc
57	Sc⁺	Scandium cation	sc+
58	BH	Boron monohydride	bh
59	BH^-	boron monohydride anion	bh-
60	BH⁺	boron monohydride cation	bh+
61	AlH	aluminum monohydride	alh
62	AlH^-	aluminum monohydride anion	alh-
63	AlH⁺	aluminum monohydride cation	alh+
64	ScH	Scandium monohydride	sch
65	BH₂	boron dihydride	bh2
66	BH₂^-	boron dihydride anion	bh2-
67	BH₂⁺	Boron dihydride cation	bh2+
68	AlH₂	aluminum dihydride	alh2
69	AlH₂^-	aluminum dihydride anion	alh2-
70	AlH₂⁺	aluminum dihydride cation	alh2+
71	BH₃	boron trihydride	bh3
72	BH₃^-	boron trihydride anion	bh3-
73	AlH₃	aluminum trihydride	alh3
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 anion	nh3-
123	NH₃⁺	ammonia cation	nh3+
124	O^-	Oxygen atom anion	o-
125	O⁺	Oxygen atom cation	o+
126	Cr	Chromium atom	cr
127	DO	Hydroxyl-d	od
128	DS	Mercapto-d	ds
129	HS	Mercapto radical	hs
130	D₂O	Deuterium oxide	d2o
131	D₂S	Hydrogen sulfide-d2	d2s
132	H₂S^-	Hydrogen sulfide anion	h2s-
133	Mn	Manganese atom	mn
134	I	Iodine atom	iodine
135	DF	Hydrofluoric acid-d	df
136	DCl	Hydrochloric acid-d	dcl
137	HI	Hydrogen iodide	hi
138	HI⁺	Hydrogen iodide cation	hi+
139	H₂F⁺	dihydrogen fluoride cation	h2f+
140	H₂I⁺	Iodonium	h2i+
141	Ne	Neon atom	ne
142	Ne^-	Neon atom anion	ne-
143	Ne⁺	Neon atom cation	ne+
144	Ar	Argon atom	ar
145	Ar^-	Argon atom anion	ar-
146	Ar⁺	Argon atom cation	ar+
147	Fe	Iron atom	fe
148	NeH	neon hydrogen	neh
149	NeH⁺	neon hydrogen cation	neh+
150	Co	Cobalt atom	cobalt
151	Ni	Nickel atom	ni
152	Li₂	Lithium diatomic	li2
153	Li₂^-	lithium diatomic anion	li2-
154	Li₂⁺	lithium diatomic cation	li2+
155	NaLi^-	lithium sodium anion	lina-
156	NaLi⁺	lithium sodium cation	lina+
157	LiK	Lithium Potassium	lik
158	NaK	Sodium Potassium	nak
159	K₂	Potassium diatomic	k2
160	Cu₂	Copper diatomic	cu2
161	LiBe	Lithium Beryllium	libe
162	LiMg	Lithium magnesium	limg
163	NaBe	Sodium Beryllium	nabe
164	NaMg	Sodium Magnesium	namg
165	Be₂	Beryllium diatomic	be2
166	Be₂^-	Beryllium diatomic anion	be2-
167	Be₂⁺	Beryllium diatomic cation	be2+
168	BeMg	Beryllium Magnesium	bemg
169	Mg₂	Magnesium diatomic	mg2
170	Mg₂^-	magnesium diatomic anion	mg2-
171	Mg₂⁺	magnesium diatomic cation	mg2+
172	Ca₂	Calcium diatomic	ca2
173	LiB	Lithium boride	lib
174	BeB	Beryllium monoboride	beb
175	B₂	Boron diatomic	b2
176	B₂^-	Boron diatomic anion	b2-
177	B₂⁺	Boron diatomic cation	b2+
178	BAl	Boron Aluminum	bal
179	Al₂	Aluminum diatomic	al2
180	Al₂^-	aluminum diatomic anion	al2-
181	Al₂⁺	aluminum diatomic cation	al2+
182	Ga₂	Gallium diatomic	ga2
183	LiBH₄	Lithium borohydride	libh4
184	Al₂H₆	dialane	al2h6
185	Ga₂H₆	digallane	ga2h6
186	LiC	Lithium Carbide	lic
187	BeC	Beryllium Carbide	bec
188	BC	boron monocarbide	bc
189	BC^-	boron monocarbide anion	bc-
190	BC⁺	boron monocarbide cation	bc+
191	AlC	Aluminum carbide	alc
192	C₂	Carbon diatomic	c2
193	C₂^-	carbon diatomic anion	c2-
194	C₂⁺	carbon diatomic cation	c2+
195	SiC	silicon monocarbide	sic
196	SiC^-	silicon monocarbide anion	sic-
197	SiC⁺	silicon monocarbide cation	sic+
198	Si₂	Silicon diatomic	si2
199	Si₂^-	silcon diatomic anion	si2-
200	Si₂⁺	silcon diatomic cation	si2+
201	Ge₂	Germanium diatomic	ge2
202	C₂H⁺	Ethynyl cation	c2h+
203	ZnCH₂	Zinc methylene	znch2
204	CCH₂	vinylidene	vinylidene
205	CuCH₃	monomethyl copper	cuch3
206	ZnCH₃	Zinc monomethyl	znch3
207	C₂H₄^-	Ethylene anion	c2h4-
208	CH₃CH	methylmethylene	ch3ch
209	CH₂SiH₂	silaethylene	ch2sih2
210	C₂H₅^-	Ethyl anion	c2h5-
211	C₂H₅⁺	Ethyl cation	c2h5+
212	C₂H₆⁺	ethane cation	c2h6+
213	CH₃SiH₃	methyl silane	ch3sih3
214	GeH₃CH₃	methyl germane	geh3ch3
215	C₂H₇⁺	Ethane, protonated	c2h7+
216	LiN⁺	Lithium Nitride cation	lin+
217	BeN	Beryllium mononitride	ben
218	BeN^-	Beryllium mononitride anion	ben-
219	BeN⁺	Beryllium mononitride cation	ben+
220	BN^-	boron nitride anion	bn-
221	AlN^-	aluminum mononitride anion	aln-
222	AlN⁺	aluminum mononitride cation	aln+
223	AlP	Aluminum monophosphide	alp
224	GaN	Gallium mononitride	gan
225	BN	boron nitride	bn
226	BN⁺	boron nitride cation	bn+
227	AlN	Aluminum nitride	aln
228	CN^-	cyanide anion	cn-
229	CN⁺	Cyano cation	cn+
230	CP	Carbon monophosphide	cp
231	CP^-	carbon monophosphide anion	cp-
232	CP⁺	carbon monophosphide cation	cp+
233	SiN	Silicon nitride	sin
234	SiN^-	silicon mononitride anion	sin-
235	SiN⁺	silicon mononitride cation	sin+
236	SiP^-	Silicon monophosphide anion	sip-
237	SiP⁺	Silicon monophosphide cation	sip+
238	TiN	Titanium mononitride	tin
239	N₂⁺	diatomic nitrogen cation	n2+
240	PN^-	phosphorus nitride anion	pn-
241	PN⁺	phosphorus nitride cation	pn+
242	P₂	Phosphorus diatomic	p2
243	P₂^-	phosphorus diatomic anion	p2-
244	P₂⁺	phosphorus diatomic cation	p2+
245	AsN	Arsenic mononitride	asn
246	AsP	Arsenic monophosphide	asp
247	SbN	Antimony nitride	sbn
248	As₂	Arsenic diatomic	as2
249	HNB	hydrogen nitrogen boron	hnb
250	HNC	hydrogen isocyanide	hnc
251	HCN^-	Hydrogen cyanide anion	hcn-
252	HCP	Phosphaethyne	hcp
253	NNH	Dinitrogen monohydride	nnh
254	HPO	Hydrogen phosphorus oxide	hpo
255	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
256	CNH₂	Aminomethylidyne radical	cnh2
257	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
258	H₂CN	Dihydrogen cyanide radical	h2cn
259	H₂CN⁺	hydrocyanonium cation	h2cn+
260	HCNH	methyleneazane	hcnh
261	HCNH⁺	N-protonated HCN	hcnh+
262	N₂H₂	(E)-diazene	n2h2
263	N₂H₂	(Z)-Diazene	n2h2z
264	CH₂PH	Phosphaethene	ch3p
265	N₂H₄⁺	hydrazine cation	n2h4+
266	P₂H₄	Diphosphine	p2h4
267	CH₃NH₂⁺	methyl amine cation	ch3nh2+
268	CH₃PH₂	Methyl phosphine	ch3ph2
269	CH₃NH₃⁺	protonated methylamine	ch3nh3+
270	NH₃NH₃	Ammonia Dimer	nh3nh3
271	LiO	lithium oxide	lio
272	LiO^-	lithium oxide anion	lio-
273	LiO⁺	lithium oxide cation	lio+
274	LiS	Lithium monosulfide	lis
275	LiS⁺	Lithium sulfide cation	lis+
276	NaO	sodium monoxide	nao
277	NaO^-	sodium oxide anion	nao-
278	NaO⁺	sodium oxide cation	nao+
279	KO	Potassium monoxide	ko
280	KO⁺	Potassium monoxide cation	ko+
281	NaS	Sodium sulfide	nas
282	CuO	Copper Monoxide	cuo
283	BeO	beryllium oxide	beo
284	BeO^-	Beryllium monoxide anion	beo-
285	BeO⁺	Beryllium monoxide cation	beo+
286	BeS	beryllium sulfide	bes
287	MgO	magnesium oxide	mgo
288	MgO^-	magnesium oxide anion	mgo-
289	MgO⁺	magnesium oxide cation	mgo+
290	MgS	magnesium sulfide	mgs
291	MgS^-	magnesium sulfide anion	mgs-
292	MgS⁺	magnesium sulfide cation	mgs+
293	ZnO	zinc monoxide	zno
294	ZnS	Zinc sulfide	zns
295	BeS^-	Beryllium monosulfide anion	bes-
296	BeS⁺	Beryllium monosulfide cation	bes+
297	BO^-	boron monoxide anion	bo-
298	AlO	Aluminum monoxide	alo
299	AlO^-	Aluminum monoxide anion	alo-
300	AlO⁺	aluminum monoxide cation	alo+
301	BS	boron sulfide	bs
302	BS^-	boron monosulfide anion	bs-
303	BS⁺	boron monosulfide cation	bs+
304	AlS	Aluminum sulfide	als
305	AlS^-	aluminum monosulfide anion	als-
306	AlS⁺	aluminum monosulfide cation	als+
307	ScO	Scandium monoxide	sco
308	BO⁺	boron monoxide cation	bo+
309	CS	carbon monosulfide	cs
310	CS^-	carbon monosulfide anion	cs-
311	CS⁺	carbon monosulfide cation	cs+
312	SiO^-	silicon monoxide anion	sio-
313	SiO⁺	silicon monoxide cation	sio+
314	SiS^-	silicon monosulfide anion	sis-
315	SiS⁺	silicon monosulfide cation	sis+
316	TiO	Titanium monoxide	tio
317	CSe^-	Carbon monoselenide anion	cse-
318	CSe⁺	Carbon monoselenide cation	cse+
319	NS^-	nitrogen sulfide anion	ns-
320	NS⁺	nitrogen sulfide cation	ns+
321	PO^-	phosphorus monoxide anion	po-
322	PO⁺	phosphorus monoxide cation	po+
323	PS^-	phosphorus monosulfide anion	ps-
324	PS⁺	phosphorus monosulfide cation	ps+
325	VO	Vanadium monoxide	vo
326	AsO	Arsenic monoxide	aso
327	O₂⁺	diatomic oxygen cation	o2+
328	SO^-	sulfur monoxide anion	so-
329	S₂^-	sulfur diatomic anion	s2-
330	S₂⁺	sulfur diatomic cation	s2+
331	SeO^-	selenium monoxide anion	seo-
332	SeO⁺	selenium monoxide cation	seo+
333	SeS	Selenium monosulfide	ses
334	SeS^-	selenium monosulfide anion	ses-
335	SeS⁺	selenium monosulfide cation	ses+
336	Se₂^-	selenium diatomic anion	se2-
337	Se₂⁺	selenium diatomic cation	se2+
338	NaOH	sodium hydroxide	naoh
339	MgOH	magnesium hydroxide	mgoh
340	CaOH	Calcium monohydroxide	caoh
341	HCS	Thioformyl radical	hcs
342	HCS^-	Thioformyl anion	hcs-
343	HCS⁺	Thioformyl cation	hcs+
344	HNO^-	Nitrosyl hydride anion	hno-
345	HNS	Sulfur imide	hns
346	HNS^-	Sulfur imide anion	hns-
347	HO₂	Hydroperoxy radical	ho2
348	HO₂^-	Hydroperoxy anion	ho2-
349	HS₂	Thiosulfeno radical	hs2
350	HOCH	hydroxycarbene	hoch
351	H₂NO	nitroxide	h2no
352	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
353	CH₂OH	Hydroxymethyl radical	ch2oh
354	CH₃O	Methoxy radical	ch3o
355	CH₃S	thiomethoxy	ch3s
356	NH₃O	Ammonia Oxide	nh3o
357	H₂POH	Phosphinous acid	h2poh
358	H₃PO	Phosphine oxide	h3po
359	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
360	CH₃OH^-	Methyl alcohol anion	ch3oh-
361	CH₃SeH	Methane selenol	ch3seh
362	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
363	H₂ONH₃	Water Ammonia Dimer	h2onh3
364	LiCl^-	lithium chloride anion	licl-
365	LiCl⁺	lithium chloride cation	licl+
366	NaF	sodium fluoride	naf
367	NaF^-	sodium fluoride anion	naf-
368	KF	Potassium Fluoride	kf
369	NaCl	Sodium Chloride	nacl
370	NaCl^-	sodium chloride anion	nacl-
371	NaCl⁺	sodium chloride cation	nacl+
372	KCl	Potassium Chloride	kcl
373	CuF	Copper monofluoride	cuf
374	LiBr^-	lithium bromide anion	libr-
375	LiBr⁺	lithium bromide cation	libr+
376	CuCl	Copper monochloride	cucl
377	NaBr	Sodium Bromide	nabr
378	NaBr^-	sodium bromide anion	nabr-
379	NaBr⁺	sodium bromide cation	nabr+
380	KBr	Potassium Bromide	kbr
381	KI	Potassium Iodide	ki
382	LiF^-	lithium fluoride anion	lif-
383	BeF	Beryllium monofluoride	bef
384	BeF^-	Beryllium monofluoride anion	bef-
385	BeF⁺	Beryllium monofluoride cation	bef+
386	BeCl	beryllium monochloride	becl
387	MgF	Magnesium monofluoride	mgf
388	MgF^-	magnesium fluoride anion	mgf-
389	MgF⁺	magnesium fluoride cation	mgf+
390	CaF	Calcium monofluoride	caf
391	MgCl	magnesium monochloride	mgcl
392	MgCl^-	magnesium monochloride anion	mgcl-
393	MgCl⁺	magnesium monochloride cation	mgcl+
394	CaCl	calcium monochloride	cacl
395	ZnF^-	Zinc monofluoride anion	znf-
396	ZnF⁺	Zinc monofluoride cation	znf+
397	ZnCl	Zinc monochloride	zncl
398	BeCl^-	beryllium monochloride anion	becl-
399	BeCl⁺	beryllium monochloride cation	becl+
400	BF^-	Boron monofluoride anion	bf-
401	BF⁺	Boron monofluoride cation	bf+
402	AlF^-	Aluminum monofluoride anion	alf-
403	AlF⁺	Aluminum monofluoride cation	alf+
404	BCl	boron monochloride	bcl
405	BCl^-	boron monochloride anion	bcl-
406	BCl⁺	boron monochloride cation	bcl+
407	AlCl	Aluminum monochloride	alcl
408	AlCl^-	aluminum monochloride anion	alcl-
409	AlCl⁺	aluminum monochloride cation	alcl+
410	ScF	Scandium monofluoride	scf
411	BBr	Boron monobromide	bbr
412	CF^-	carbon monofluoride anion	cf-
413	CF⁺	carbon monofluoride cation	cf+
414	CCl	carbon monochloride	ccl
415	CCl^-	carbon monochloride anion	ccl-
416	CCl⁺	carbon monochloride cation	ccl+
417	SiF^-	silicon monofluoride anion	sif-
418	SiCl^-	silicon monochloride anion	sicl-
419	SiCl⁺	silicon monochloride cation	sicl+
420	NF	nitrogen fluoride	nf
421	NF^-	nitrogen monofluorine anion	nf-
422	NF⁺	nitrogen monofluoirde cation	nf+
423	NCl^-	nitrogen monochloride anion	ncl-
424	NCl⁺	nitrogen monochloride cation	ncl+
425	PF	phosphorus monofluoride	pf
426	PF^-	phosphorus monofluoride anion	pf-
427	PF⁺	phosphorus monofluoride cation	pf+
428	PCl	phosphorus chloride	pcl
429	PCl^-	phosphorus monochloride anion	pcl-
430	PCl⁺	phosphorus monochloride cation	pcl+
431	AsF	Arsenic monofluoride	asf
432	NBr	nitrogen monobromide	nbr
433	SbF	Antimony monofluoride	sbf
434	SbCl	Antimony monochloride	sbcl
435	FO	Oxygen monofluoride	fo
436	FO^-	flourine oxide anion	fo-
437	FO⁺	fluorine monoxide cation	fo+
438	ClO^-	chlorine monoxide anion	clo-
439	SF^-	sulfur monofluoride anion	sf-
440	SCl	sulfur monochloride	scl
441	SCl^-	sulfur monochloride anion	scl-
442	BrO^-	Bromine monoxide anion	bro-
443	SeF	Selenium monofluoride	sef
444	ClF^-	clorine monofluoride anion	clf-
445	Cl₂	Chlorine diatomic	cl2
446	Cl₂^-	chlorine diatomic anion	cl2-
447	BrF^-	bromine fluoride anion	brf-
448	BrF⁺	bromine fluoride cation	brf+
449	BrCl^-	bromine chloride anion	brcl-
450	BrCl⁺	bromine chloride cation	brcl+
451	IF	Iodine monofluoride	if
452	ICl	Iodine monochloride	icl
453	IBr	Iodine monobromide	ibr
454	I₂	Iodine diatomic	i2
455	I₂⁺	Iodine diatomic cation	i2+
456	HCCl	Chloromethylene	hccl
457	CHBr	bromomethylene	chbr
458	DOCl	Hypochlorous acid-d	docl
459	HOBr	Hypobromous acid	hobr
460	HOBr⁺	Hypobromous acid cation	hobr+
461	FHF	Hydrogen difluoride	fhf
462	FHF^-	Hydrogen difluoride anion	fhf-
463	NH₂F	monofluoroamine	nh2f
464	H₂F₂	Hydrogen fluoride dimer	h2f2
465	CD₃F	methylfluoride-d3	cd3f
466	CD₃Cl	methyl chloride d3	cd3cl
467	CH₃I	methyl iodide	ch3i
468	Ne₂	Neon diatomic	ne2
469	Ne₂⁺	Neon diatomic cation	ne2+
470	Li₃	Lithium trimer	li3
471	Li₃⁺	Lithium trimer cation	li3+
472	C₃⁺	carbon trimer cation	c3+
473	C₃H₃	cyclopropenyl radical	cpr
474	C₃H₃	Propargyl radical	propargyl
475	C₃H₃^-	Propargyl anion	c3h3-
476	C₃H₃⁺	cyclopropenyl cation	cpr+
477	C₃H₃⁺	Propargyl cation	c3h3+
478	C₃H₅	Allyl radical	allyl
479	C₃H₅⁺	Allyl cation	allyl+
480	CH₃CHCH	1-propenyl radical	ch3chch
481	Zn(CH₃)₂	dimethyl zinc	dmz
482	SiH₂(CH₃)₂	dimethylsilane	dms
483	NaCN	Sodium Cyanide	nacn
484	CuCN	Copper cyanide	cucn
485	CN₂	3H-Diazirin-3-ylidene	cn2
486	NCN	Cyanoimidogen	ncn
487	N₃^-	azide anion	n3-
488	HCCN	cyanomethylene	hccn
489	HCNN	diazomethyl radical	hcnn
490	CH₂N₂	diazirine	ch2n2
491	CH₂NN	diazomethane	ch2nn
492	NH₂CN	cyanamide	cyanamide
493	CH₃CN⁺	Acetonitrile cation	ch3cn+
494	CH₃NC	methyl isocyanide	ch3nc
495	NCNH₃⁺	Cyanamide, protonated	ncnh3+
496	CH₂CHNH	vinylazine	ch2chnh
497	CH₃CHN	methylmethaniminyl radical	ch3chn
498	NHCHNH₂	aminomethanimine	cn2h4
499	C₂H₅N	Aziridine	c2h5n
500	CH₂CHNH₂	aminoethene	aminoethene

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-

HeH

Helium hydride

heh

Lithium atom

Li⁺

Lithium atom cation

li+

Sodium atom

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH

Lithium Hydride

lih

LiH^-

lithium hydride anion

lih-

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

NaH⁺

sodium hydride cation

nah+

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Beryllium atom

Be^-

Beryllium atom anion

be-

Be⁺

Beryllium atom cation

be+

Magnesium atom

Mg^-

Magnesium atom anion

mg-

Mg⁺

Magnesium atom cation

mg+

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH

beryllium monohydride

beh

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

TiH

Titanium monohydride

tih

ZnH

Zinc monohydride

znh

BeH₂

beryllium dihydride

beh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

Boron atom

B^-

Boron atom anion

B⁺

Boron atom cation

Scandium atom

Sc⁺

Scandium cation

sc+

Boron monohydride

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

alh3

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 anion

nh3-

123

NH₃⁺

ammonia cation

nh3+

124

O^-

Oxygen atom anion

125

O⁺

Oxygen atom cation

126

Chromium atom

127

Hydroxyl-d

128

Mercapto-d

129

Mercapto radical

130

D₂O

Deuterium oxide

d2o

131

D₂S

Hydrogen sulfide-d2

d2s

132

H₂S^-

Hydrogen sulfide anion

h2s-

133

Manganese atom

134

Iodine atom

iodine

135

Hydrofluoric acid-d

136

DCl

Hydrochloric acid-d

dcl

137

Hydrogen iodide

138

HI⁺

Hydrogen iodide cation

hi+

139

H₂F⁺

dihydrogen fluoride cation

h2f+

140

H₂I⁺

Iodonium

h2i+

141

Neon atom

142

Ne^-

Neon atom anion

ne-

143

Ne⁺

Neon atom cation

ne+

144

Argon atom

145

Ar^-

Argon atom anion

ar-

146

Ar⁺

Argon atom cation

ar+

147

Iron atom

148

NeH

neon hydrogen

neh

149

NeH⁺

neon hydrogen cation

neh+

150

Cobalt atom

cobalt

151

Nickel atom

152

Li₂

Lithium diatomic

li2

153

Li₂^-

lithium diatomic anion

li2-

154

Li₂⁺

lithium diatomic cation

li2+

155

NaLi^-

lithium sodium anion

lina-

156

NaLi⁺

lithium sodium cation

lina+

157

LiK

Lithium Potassium

lik

158

NaK

Sodium Potassium

nak

159

K₂

Potassium diatomic

160

Cu₂

Copper diatomic

cu2

161

LiBe

Lithium Beryllium

libe

162

LiMg

Lithium magnesium

limg

163

NaBe

Sodium Beryllium

nabe

164

NaMg

Sodium Magnesium

namg

165

Be₂

Beryllium diatomic

be2

166

Be₂^-

Beryllium diatomic anion

be2-

167

Be₂⁺

Beryllium diatomic cation

be2+

168

BeMg

Beryllium Magnesium

bemg

169

Mg₂

Magnesium diatomic

mg2

170

Mg₂^-

magnesium diatomic anion

mg2-

171

Mg₂⁺

magnesium diatomic cation

mg2+

172

Ca₂

Calcium diatomic

ca2

173

LiB

Lithium boride

lib

174

BeB

Beryllium monoboride

beb

175

B₂

Boron diatomic

176

B₂^-

Boron diatomic anion

b2-

177

B₂⁺

Boron diatomic cation

b2+

178

BAl

Boron Aluminum

bal

179

Al₂

Aluminum diatomic

al2

180

Al₂^-

aluminum diatomic anion

al2-

181

Al₂⁺

aluminum diatomic cation

al2+

182

Ga₂

Gallium diatomic

ga2

183

LiBH₄

Lithium borohydride

libh4

184

Al₂H₆

dialane

al2h6

185

Ga₂H₆

digallane

ga2h6

186

LiC

Lithium Carbide

lic

187

BeC

Beryllium Carbide

bec

188

boron monocarbide

189

BC^-

boron monocarbide anion

bc-

190

BC⁺

boron monocarbide cation

bc+

191

AlC

Aluminum carbide

alc

192

C₂

Carbon diatomic

193

C₂^-

carbon diatomic anion

c2-

194

C₂⁺

carbon diatomic cation

c2+

195

SiC

silicon monocarbide

sic

196

SiC^-

silicon monocarbide anion

sic-

197

SiC⁺

silicon monocarbide cation

sic+

198

Si₂

Silicon diatomic

si2

199

Si₂^-

silcon diatomic anion

si2-

200

Si₂⁺

silcon diatomic cation

si2+

201

Ge₂

Germanium diatomic

ge2

202

C₂H⁺

Ethynyl cation

c2h+

203

ZnCH₂

Zinc methylene

znch2

204

CCH₂

vinylidene

205

CuCH₃

monomethyl copper

cuch3

206

ZnCH₃

Zinc monomethyl

znch3

207

C₂H₄^-

Ethylene anion

c2h4-

208

CH₃CH

methylmethylene

ch3ch

209

CH₂SiH₂

silaethylene

ch2sih2

210

C₂H₅^-

Ethyl anion

c2h5-

211

C₂H₅⁺

Ethyl cation

c2h5+

212

C₂H₆⁺

ethane cation

c2h6+

213

CH₃SiH₃

methyl silane

ch3sih3

214

GeH₃CH₃

methyl germane

geh3ch3

215

C₂H₇⁺

Ethane, protonated

c2h7+

216

LiN⁺

Lithium Nitride cation

lin+

217

BeN

Beryllium mononitride

ben

218

BeN^-

Beryllium mononitride anion

ben-

219

BeN⁺

Beryllium mononitride cation

ben+

220

BN^-

boron nitride anion

bn-

221

AlN^-

aluminum mononitride anion

aln-

222

AlN⁺

aluminum mononitride cation

aln+

223

AlP

Aluminum monophosphide

alp

224

GaN

Gallium mononitride

gan

225

boron nitride

226

BN⁺

boron nitride cation

bn+

227

AlN

Aluminum nitride

aln

228

CN^-

cyanide anion

cn-

229

CN⁺

Cyano cation

cn+

230

Carbon monophosphide

231

CP^-

carbon monophosphide anion

cp-

232

CP⁺

carbon monophosphide cation

cp+

233

SiN

Silicon nitride

sin

234

SiN^-

silicon mononitride anion

sin-

235

SiN⁺

silicon mononitride cation

sin+

236

SiP^-

Silicon monophosphide anion

sip-

237

SiP⁺

Silicon monophosphide cation

sip+

238

TiN

Titanium mononitride

tin

239

N₂⁺

diatomic nitrogen cation

n2+

240

PN^-

phosphorus nitride anion

pn-

241

PN⁺

phosphorus nitride cation

pn+

242

P₂

Phosphorus diatomic

243

P₂^-

phosphorus diatomic anion

p2-

244

P₂⁺

phosphorus diatomic cation

p2+

245

AsN

Arsenic mononitride

asn

246

AsP

Arsenic monophosphide

asp

247

SbN

Antimony nitride

sbn

248

As₂

Arsenic diatomic

as2

249

HNB

hydrogen nitrogen boron

hnb

250

HNC

hydrogen isocyanide

hnc

251

HCN^-

Hydrogen cyanide anion

hcn-

252

HCP

Phosphaethyne

hcp

253

NNH

Dinitrogen monohydride

nnh

254

HPO

Hydrogen phosphorus oxide

hpo

255

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

256

CNH₂

Aminomethylidyne radical

cnh2

257

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

258

H₂CN

Dihydrogen cyanide radical

h2cn

259

H₂CN⁺

hydrocyanonium cation

h2cn+

260

HCNH

methyleneazane

hcnh

261

HCNH⁺

N-protonated HCN

hcnh+

262

N₂H₂

(E)-diazene

n2h2

263

N₂H₂

(Z)-Diazene

n2h2z

264

CH₂PH

Phosphaethene

ch3p

265

N₂H₄⁺

hydrazine cation

n2h4+

266

P₂H₄

Diphosphine

p2h4

267

CH₃NH₂⁺

methyl amine cation

ch3nh2+

268

CH₃PH₂

Methyl phosphine

ch3ph2

269

CH₃NH₃⁺

protonated methylamine

ch3nh3+

270

NH₃NH₃

Ammonia Dimer

nh3nh3

271

LiO

lithium oxide

lio

272

LiO^-

lithium oxide anion

lio-

273

LiO⁺

lithium oxide cation

lio+

274

LiS

Lithium monosulfide

lis

275

LiS⁺

Lithium sulfide cation

lis+

276

NaO

sodium monoxide

nao

277

NaO^-

sodium oxide anion

nao-

278

NaO⁺

sodium oxide cation

nao+

279

Potassium monoxide

280

KO⁺

Potassium monoxide cation

ko+

281

NaS

Sodium sulfide

nas

282

CuO

Copper Monoxide

cuo

283

BeO

beryllium oxide

beo

284

BeO^-

Beryllium monoxide anion

beo-

285

BeO⁺

Beryllium monoxide cation

beo+

286

BeS

beryllium sulfide

bes

287

MgO

magnesium oxide

mgo

288

MgO^-

magnesium oxide anion

mgo-

289

MgO⁺

magnesium oxide cation

mgo+

290

MgS

magnesium sulfide

mgs

291

MgS^-

magnesium sulfide anion

mgs-

292

MgS⁺

magnesium sulfide cation

mgs+

293

ZnO

zinc monoxide

zno

294

ZnS

Zinc sulfide

zns

295

BeS^-

Beryllium monosulfide anion

bes-

296

BeS⁺

Beryllium monosulfide cation

bes+

297

BO^-

boron monoxide anion

bo-

298

AlO

Aluminum monoxide

alo

299

AlO^-

Aluminum monoxide anion

alo-

300

AlO⁺

aluminum monoxide cation

alo+

301

boron sulfide

302

BS^-

boron monosulfide anion

bs-

303

BS⁺

boron monosulfide cation

bs+

304

AlS

Aluminum sulfide

als

305

AlS^-

aluminum monosulfide anion

als-

306

AlS⁺

aluminum monosulfide cation

als+

307

ScO

Scandium monoxide

sco

308

BO⁺

boron monoxide cation

bo+

309

carbon monosulfide

310

CS^-

carbon monosulfide anion

cs-

311

CS⁺

carbon monosulfide cation

cs+

312

SiO^-

silicon monoxide anion

sio-

313

SiO⁺

silicon monoxide cation

sio+

314

SiS^-

silicon monosulfide anion

sis-

315

SiS⁺

silicon monosulfide cation

sis+

316

TiO

Titanium monoxide

tio

317

CSe^-

Carbon monoselenide anion

cse-

318

CSe⁺

Carbon monoselenide cation

cse+

319

NS^-

nitrogen sulfide anion

ns-

320

NS⁺

nitrogen sulfide cation

ns+

321

PO^-

phosphorus monoxide anion

po-

322

PO⁺

phosphorus monoxide cation

po+

323

PS^-

phosphorus monosulfide anion

ps-

324

PS⁺

phosphorus monosulfide cation

ps+

325

Vanadium monoxide

326

AsO

Arsenic monoxide

aso

327

O₂⁺

diatomic oxygen cation

o2+

328

SO^-

sulfur monoxide anion

so-

329

S₂^-

sulfur diatomic anion

s2-

330

S₂⁺

sulfur diatomic cation

s2+

331

SeO^-

selenium monoxide anion

seo-

332

SeO⁺

selenium monoxide cation

seo+

333

SeS

Selenium monosulfide

ses

334

SeS^-

selenium monosulfide anion

ses-

335

SeS⁺

selenium monosulfide cation

ses+

336

Se₂^-

selenium diatomic anion

se2-

337

Se₂⁺

selenium diatomic cation

se2+

338

NaOH

sodium hydroxide

naoh

339

MgOH

magnesium hydroxide

mgoh

340

CaOH

Calcium monohydroxide

caoh

341

HCS

Thioformyl radical

hcs

342

HCS^-

Thioformyl anion

hcs-

343

HCS⁺

Thioformyl cation

hcs+

344

HNO^-

Nitrosyl hydride anion

hno-

345

HNS

Sulfur imide

hns

346

HNS^-

Sulfur imide anion

hns-

347

HO₂

Hydroperoxy radical

ho2

348

HO₂^-

Hydroperoxy anion

ho2-

349

HS₂

Thiosulfeno radical

hs2

350

HOCH

hydroxycarbene

hoch

351

H₂NO

nitroxide

h2no

352

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

353

CH₂OH

Hydroxymethyl radical

ch2oh

354

CH₃O

Methoxy radical

ch3o

355

CH₃S

thiomethoxy

ch3s

356

NH₃O

Ammonia Oxide

nh3o

357

H₂POH

Phosphinous acid

h2poh

358

H₃PO

Phosphine oxide

h3po

359

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

360

CH₃OH^-

Methyl alcohol anion

ch3oh-

361

CH₃SeH

Methane selenol

ch3seh

362

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

363

H₂ONH₃

Water Ammonia Dimer

h2onh3

364

LiCl^-

lithium chloride anion

licl-

365

LiCl⁺

lithium chloride cation

licl+

366

NaF

sodium fluoride

naf

367

NaF^-

sodium fluoride anion

naf-

368

Potassium Fluoride

369

NaCl

Sodium Chloride

nacl

370

NaCl^-

sodium chloride anion

nacl-

371

NaCl⁺

sodium chloride cation

nacl+

372

KCl

Potassium Chloride

kcl

373

CuF

Copper monofluoride

cuf

374

LiBr^-

lithium bromide anion

libr-

375

LiBr⁺

lithium bromide cation

libr+

376

CuCl

Copper monochloride

cucl

377

NaBr

Sodium Bromide

nabr

378

NaBr^-

sodium bromide anion

nabr-

379

NaBr⁺

sodium bromide cation

nabr+

380

KBr

Potassium Bromide

kbr

381

Potassium Iodide

382

LiF^-

lithium fluoride anion

lif-

383

BeF

Beryllium monofluoride

bef

384

BeF^-

Beryllium monofluoride anion

bef-

385

BeF⁺

Beryllium monofluoride cation

bef+

386

BeCl

beryllium monochloride

becl

387

MgF

Magnesium monofluoride

mgf

388

MgF^-

magnesium fluoride anion

mgf-

389

MgF⁺

magnesium fluoride cation

mgf+

390

CaF

Calcium monofluoride

caf

391

MgCl

magnesium monochloride

mgcl

392

MgCl^-

magnesium monochloride anion

mgcl-

393

MgCl⁺

magnesium monochloride cation

mgcl+

394

CaCl

calcium monochloride

cacl

395

ZnF^-

Zinc monofluoride anion

znf-

396

ZnF⁺

Zinc monofluoride cation

znf+

397

ZnCl

Zinc monochloride

zncl

398

BeCl^-

beryllium monochloride anion

becl-

399

BeCl⁺

beryllium monochloride cation

becl+

400

BF^-

Boron monofluoride anion

bf-

401

BF⁺

Boron monofluoride cation

bf+

402

AlF^-

Aluminum monofluoride anion

alf-

403

AlF⁺

Aluminum monofluoride cation

alf+

404

BCl

boron monochloride

bcl

405

BCl^-

boron monochloride anion

bcl-

406

BCl⁺

boron monochloride cation

bcl+

407

AlCl

Aluminum monochloride

alcl

408

AlCl^-

aluminum monochloride anion

alcl-

409

AlCl⁺

aluminum monochloride cation

alcl+

410

ScF

Scandium monofluoride

scf

411

BBr

Boron monobromide

bbr

412

CF^-

carbon monofluoride anion

cf-

413

CF⁺

carbon monofluoride cation

cf+

414

CCl

carbon monochloride

ccl

415

CCl^-

carbon monochloride anion

ccl-

416

CCl⁺

carbon monochloride cation

ccl+

417

SiF^-

silicon monofluoride anion

sif-

418

SiCl^-

silicon monochloride anion

sicl-

419

SiCl⁺

silicon monochloride cation

sicl+

420

nitrogen fluoride

421

NF^-

nitrogen monofluorine anion

nf-

422

NF⁺

nitrogen monofluoirde cation

nf+

423

NCl^-

nitrogen monochloride anion

ncl-

424

NCl⁺

nitrogen monochloride cation

ncl+

425

phosphorus monofluoride

426

PF^-

phosphorus monofluoride anion

pf-

427

PF⁺

phosphorus monofluoride cation

pf+

428

PCl

phosphorus chloride

pcl

429

PCl^-

phosphorus monochloride anion

pcl-

430

PCl⁺

phosphorus monochloride cation

pcl+

431

AsF

Arsenic monofluoride

asf

432

NBr

nitrogen monobromide

nbr

433

SbF

Antimony monofluoride

sbf

434

SbCl

Antimony monochloride

sbcl

435

Oxygen monofluoride

436

FO^-

flourine oxide anion

fo-

437

FO⁺

fluorine monoxide cation

fo+

438

ClO^-

chlorine monoxide anion

clo-

439

SF^-

sulfur monofluoride anion

sf-

440

SCl

sulfur monochloride

scl

441

SCl^-

sulfur monochloride anion

scl-

442

BrO^-

Bromine monoxide anion

bro-

443

SeF

Selenium monofluoride

sef

444

ClF^-

clorine monofluoride anion

clf-

445

Cl₂

Chlorine diatomic

cl2

446

Cl₂^-

chlorine diatomic anion

cl2-

447

BrF^-

bromine fluoride anion

brf-

448

BrF⁺

bromine fluoride cation

brf+

449

BrCl^-

bromine chloride anion

brcl-

450

BrCl⁺

bromine chloride cation

brcl+

451

Iodine monofluoride

452

ICl

Iodine monochloride

icl

453

IBr

Iodine monobromide

ibr

454

I₂

Iodine diatomic

455

I₂⁺

Iodine diatomic cation

i2+

456

HCCl

Chloromethylene

hccl

457

CHBr

bromomethylene

chbr

458

DOCl

Hypochlorous acid-d

docl

459

HOBr

Hypobromous acid

hobr

460

HOBr⁺

Hypobromous acid cation

hobr+

461

FHF

Hydrogen difluoride

fhf

462

FHF^-

Hydrogen difluoride anion

fhf-

463

NH₂F

monofluoroamine

nh2f

464

H₂F₂

Hydrogen fluoride dimer

h2f2

465

CD₃F

methylfluoride-d3

cd3f

466

CD₃Cl

methyl chloride d3

cd3cl

467

CH₃I

methyl iodide

ch3i

468

Ne₂

Neon diatomic

ne2

469

Ne₂⁺

Neon diatomic cation

ne2+

470

Li₃

Lithium trimer

li3

471

Li₃⁺

Lithium trimer cation

li3+

472

C₃⁺

carbon trimer cation

c3+

473

C₃H₃

cyclopropenyl radical

cpr

474

C₃H₃

Propargyl radical

propargyl

475

C₃H₃^-

Propargyl anion

c3h3-

476

C₃H₃⁺

cyclopropenyl cation

cpr+

477

C₃H₃⁺

Propargyl cation

c3h3+

478

C₃H₅

Allyl radical

allyl

479

C₃H₅⁺

Allyl cation

allyl+

480

CH₃CHCH

1-propenyl radical

ch3chch

481

Zn(CH₃)₂

dimethyl zinc

dmz

482

SiH₂(CH₃)₂

dimethylsilane

dms

483

NaCN

Sodium Cyanide

nacn

484

CuCN

Copper cyanide

cucn

485

CN₂

3H-Diazirin-3-ylidene

cn2

486

NCN

Cyanoimidogen

ncn

487

N₃^-

azide anion

n3-

488

HCCN

cyanomethylene

hccn

489

HCNN

diazomethyl radical

hcnn

490

CH₂N₂

diazirine

ch2n2

491

CH₂NN

diazomethane

ch2nn

492

NH₂CN

cyanamide

493

CH₃CN⁺

Acetonitrile cation

ch3cn+

494

CH₃NC

methyl isocyanide

ch3nc

495

NCNH₃⁺

Cyanamide, protonated

ncnh3+

496

CH₂CHNH

vinylazine

ch2chnh

497

CH₃CHN

methylmethaniminyl radical

ch3chn

498

NHCHNH₂

aminomethanimine

cn2h4

499

C₂H₅N

Aziridine

c2h5n

500

CH₂CHNH₂

aminoethene

501

CH₂NCH₃

N-methylmethanimine

nmm

502

CH₃CHNH

ethanimine

503

NH₂BHNH₂

diaminoborane

nh2bhnh2

504

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

505

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

506

CH₃NHCH₃

Dimethylamine

ch3nhch3

507

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

508

Li₂O⁺

dilithium oxide cation

li2o+

509

Li₂S

dilithium sulfide

li2s

510

CCO

Dicarbon monoxide

cco

511

CNO^-

fulminate

cno-

512

NCO^-

cyanate

nco-

513

SCN

thiocyanato radical

scn

514

SCN^-

thiocyanide anion

scn-

515

BO₂

Boron dioxide

bo2

516

BO₂^-

Boron dioxide anion

bo2-

517

BO₂⁺

Boron dioxide cation

bo2+

518

N₂O^-

Nitrous oxide anion

n2o-

519

N₂O⁺

Nitrous oxide cation

n2o+

520

NNS

Nitrogen sulfide

nns

521

PPO

Phosphorus oxide phosphide

ppo

522

CO₂^-

Carbon dioxide anion

co2-

523

CO₂⁺

Carbon dioxide cation

co2+

524

OCS⁺

Carbonyl sulfide cation

cos+

525

SiO₂

silicon dioxide

sio2

526

CS₂^-

Carbon disulfide anion

cs2-

527

CS₂⁺

Carbon disulfide cation

cs2+

528

TiO₂

Titanium dioxide

tio2

529

SiS₂

Silicon disulfide

sis2

530

GeS₂

Germanium disulfide

ges2

531

CSe₂

Carbon diselenide

cse2

532

NO₂^-

Nitrogen dioxide anion

no2-

533

PO₂

Phosphorus dioxide

po2

534

PO₂^-

Phosphorus dioxide anion

po2-

535

PO₂⁺

Phosphorus dioxide cation

po2+

536

AsO₂

Aresenic dioxide

aso2

537

O₃^-

Ozone anion

o3-

538

O₃⁺

Ozone cation

o3+

539

SO₂^-

Sulfur dioxide anion

so2-

540

SO₂⁺

Sulfur dioxide cation

so2+

541

S₃^-

Sulfur trimer anion

s3-

542

S₃⁺

Sulfur trimer cation

s3+

543

CS₂H⁺

Carbon disulfide, protonated

cs2h+

544

HNCO

Isocyanic acid

hnco

545

HOCN

cyanic acid

hocn

546

HCO₂^-

formate anion

hco2-

547

HNNO

nitrosoazane

hnno

548

HCOO

formate neutral radical

hcoo

549

HOCO⁺

Hydrocarboxyl cation

hoco+

550

HNO₂

Nitrous acid

hno2

551

HNO₂⁺

nitrous acid cation

hno2+

552

CH₂CO⁺

Ketene cation

ch2co+

553

HCCOH

ethynol

hccoh

554

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

555

NH₂NO

Nitrosamide

nh2no

556

CH₂O₂

Dioxirane

diox

557

H₂O₃

Hydrogen trioxide

h2o3

558

HSSSH

trisulfane

hsssh

559

NaOCH₃

Sodium methoxide

naoch3

560

CH₂BOH

hydroxy(methylene)borane

ch2boh

561

CH₃BO

Borane, methyloxo-

ch3bo

562

CH₂CHO

Vinyloxy radical

ch2cho

563

CH₃CO

Acetyl radical

ch3co

564

CH₃CO^-

Acetyl anion

ch3co-

565

CH₃CO⁺

acetyl cation

ch3co+

566

CH₂NOH

formaldoxime

ch2noh

567

CH₃NO

nitrosomethane

ch3no

568

CHONH₂

formamide

569

CNOH₃

1,2-oxaziridine

cnoh3

570

CH₂OOH

CH2OOH radical

ch2ooh

571

CH₃OO

methylperoxy radical

ch3oo

572

CH₃OO^-

methylperoxy anion

ch3oo-

573

CH₃OO⁺

methylperoxy cation

ch3oo+

574

CH₂CHOH

ethenol

ch2choh

575

H₂CONH₂⁺

protonated formamide

h2conh2+

576

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

577

CH₂(OH)₂

methanediol

ch2o2h2

578

CH₃OOH

Methyl peroxide

ch3ooh

579

H₂OH₂CO

water formaldehyde dimer

h2oh2co

580

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

581

CH₃CH₂O

Ethoxy radical

ethoxy

582

CH₃OCH₂

methoxymethyl radical

ch3och2

583

CH₃OHH₂O

methanol water dimer

ch3ohh2o

584

H₂OCH₃OH

water methanol dimer

h2och3oh

585

CuF₂

Copper difluoride

cuf2

586

ZnF₂

Zinc difluoride

znf2

587

FCN

Cyanogen fluoride

fcn

588

ClCN

chlorocyanogen

clcn

589

BeF₂

Beryllium fluoride

bef2

590

MgF₂

Magnesium fluoride

mgf2

591

BeCl₂

Beryllium chloride

becl2

592

MgCl₂

Magnesium dichloride

mgcl2

593

CaCl₂

Calcium Chloride

cacl2

594

ZnCl₂

Zinc dichloride

zncl2

595

CaF₂

Calcium difluoride

caf2

596

FCO

Carbonyl fluoride

fco

597

FCO⁺

Carbonyl fluoride cation

fco+

598

ClCO

carbonyl monochloride

clco

599

BrNO

Nitrosyl bromide

brno

600

CF₂^-

Difluoromethylene anion

cf2-

601

CF₂⁺

Difluoromethylene cation

cf2+

602

SiF₂⁺

Silicon difluoride cation

sif2+

603

CCl₂

dichloromethylene

ccl2

604

CCl₂^-

dichloromethylene anion

ccl2-

605

CCl₂⁺

dichloromethylene cation

ccl2+

606

SiCl₂

Dichlorosilylene

sicl2

607

GeF₂

Germanium difluoride

gef2

608

FOO

Dioxygen monofluoride radical

foo

609

ClOO

chloroperoxy radical

cloo

610

ClOO⁺

chloroperoxy cation

cloo+

611

OClO⁺

Chlorine dioxide cation

oclo+

612

ClS₂

Sulfur chloride

cls2

613

NF₂

Difluoroamino radical

nf2

614

NF₂⁺

Difluoroamino cation

nf2+

615

F₂O

Difluorine monoxide

f2o

616

SF₂^-

sulfur difluoride anion

sf2-

617

SF₂⁺

sulfur difluoride cation

sf2+

618

Cl₂O

Dichlorine monoxide

cl2o

619

SCl₂

Sulfur dichloride

scl2

620

BrOCl

Bromine hypochlorite

brocl

621

BrOBr

Bromine oxide

brobr

622

F₃^-

trifluoride anion

f3-

623

Cl₃^-

trichloride anion

cl3-

624

HCCF⁺

fluoroacetylene cation

hccf+

625

HCCCl

Chloroacetylene

hcccl

626

HFCO

formyl fluoride

hfco

627

HFCO⁺

formyl fluoride cation

hfco+

628

COHCl

Formyl chloride

cohcl

629

COHBr

Formyl bromide

cohbr

630

BHF₂

Difluoroborane

bhf2

631

BHCl₂

Borane, dichloro-

bhcl2

632

HOClO

Chlorous acid

hoclo

633

CH₂FCl

fluorochloromethane

ch2fcl

634

CH₂CHF⁺

fluoroethene cation

ch2chf+

635

C₂H₃Cl

Ethene, chloro-

ch2chcl

636

C₂H₃Br

vinyl bromide

c2h3br

637

CH₃OCl

methyl hypochlorite

ch3ocl

638

C₂H₅F

fluoroethane

c2h5f

639

CH₃CH₂Cl

Ethyl chloride

c2h5cl

640

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

641

KrF₂

Krypton difluoride

krf2

642

B₄H₁₀

Tetraborane(10)

b4h10

643

C₄⁺

Carbon tetramer cation

c4+

644

C₄H₂

Diacetylene

c4h2

645

C₂H₃CCH

1-Buten-3-yne

c2h3cch

646

C₄H₄

cyclobutadiene

cbd

647

H₂CCCCH₂

Butatriene

h2cccch2

648

C₄H₆

Cyclobutene

c822355

649

C₄H₆

Methylenecyclopropane

c6142730

650

CH₂CCHCH₃

1,2-Butadiene

butad12

651

CH₂CHCHCH₂

1,3-Butadiene

c106990

652

CH₃CCCH₃

2-Butyne

c503173

653

CHCCH₂CH₃

1-Butyne

c107006

654

CH₃CHCHCH₂

methylallyl radical

c4h7

655

C₄H₈

methylcyclopropane

mcp

656

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

657

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

658

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

659

B(CH₃)₃

trimethylborane

bme3

660

Al(CH₃)₃

trimethyl aluminum

tma

661

C(CH₃)₃

Tert-butyl radical

tbutyl

662

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

663

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

664

CH₃CH(CH₃)CH₃

Isobutane

isobutane

665

SiH(CH₃)₃

trimethylsilane

trimsi

666

Li₃N

trilithium nitride

li3n

667

C₂N₂⁺

Cyanogen cation

c2n2+

668

P₄

Phosphorus tetramer

669

HCCCN

Cyanoacetylene

hcccn

670

C₃H₃N

acrylonitrile

ch2chcn

671

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

672

CH₅N₃

Guanidine

guanidine

673

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

674

CH₆N₃⁺

guanidinium

ch6n3+

675

C₃H₇N

Cyclopropylamine

cpram

676

C₃H₇N

Azetidine

azet

677

C₄H₈

cyclobutane

cbutane

678

C₂H₈N₂

Ethylenediamine

ethdiam

679

CH₃NHNHCH₃

dimethyl hydrazine

dmh

680

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

681

N(CH₃)₃

Trimethylamine

trimeam

682

P(CH₃)₃

trimethylphosphine

tmp

683

As(CH₃)₃

trimethyl arsine

tmas

684

Li₂O₂

dilithium dioxide

li2o2

685

B₂O₂

Diboron dioxide

b2o2

686

CO₃

Carbon trioxide

co3

687

CO₃^--

carbonate

co3--

688

NO₃

Nitrogen trioxide

no3

689

NO₃^-

nitrate anion

no3-

690

NO₃⁺

nitrogen trioxide cation

no3+

691

SO₃^-

Sulfur trioxide anion

so3-

692

SO₃⁺

Sulfur trioxide cation

so3+

693

SeO₃

selenium trioxide

seo3

694

HCO₃^-

bicarbonate anion

hco3-

695

HSO₃

Hydroxysulfonyl radical

hso3

696

C₂H₂CO

cyclopropenone

c2h2co

697

HCCCHO

2-propynal

hcccho

698

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

699

H₂CO₃

Carbonic acid

h2co3

700

H₂CS₃

thiocarbonic acid

h2cs3

701

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

702

H₂SO₃

Sulfurous acid

h2so3

703

CH₃COO^-

acetate anion

ch3coo-

704

CH₃ONO

Methyl nitrite

ch3ono

705

NH₂COOH

Carbamic acid

nh2cooh

706

H₃BO₃

Boric acid

h3bo3

707

H₃CO₃⁺

carbonic acid, protonated

h3co3+

708

C₃H₄O

2-Propyn-1-ol

c107197

709

C₃H₄O

allenol

c9000071

710

C₃H₄O

Cyclopropanone

cpone

711

C₃H₄O

Methylketene

c6004440

712

NH₂CONH₂

Urea

urea

713

NH₂CONH₂⁺

Urea cation

urea+

714

NH₂CSNH₂

Thiourea

thiourea

715

C₂H₄O₂

1,3-dioxetane

c2h4o2

716

CH₃COOH

Acetic acid

ch3cooh

717

CH₃OCHO

methyl formate

ch3ocho

718

CHOCH₂OH

hydroxy acetaldehyde

haa

719

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

720

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

721

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

722

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

723

HCOOHH₂O

Formic acid water dimer

hcoohh2o

724

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

725

CH₃COCH₂

Acetonyl radical

ch3coch2

726

CH₃CHNOH

Acetaldoxime

acetaldoxime

727

CH₃CONH₂

Acetamide

acetamide

728

HCONHCH₃

N-methylformamide

nmfa

729

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

730

H₂NCOHNH₂⁺

urea, protonated

ureah+

731

C₂H₅OO

ethylperoxy radical

c2h5oo

732

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

733

C₃H₆O

2-Propen-1-ol

c107186

734

C₃H₆O

Oxetane

oxetane

735

C₃H₆O

Propylene oxide

prox

736

CH₃COCH₃^-

acetone anion

ch3coch3-

737

C₃H₆S

Thietane

thietane

738

C₃H₆S

Thiirane, methyl-

methiirane

739

CH₃CSCH₃

Thioacetone

ch3csch3

740

C₂H₆O₂

1,2-Ethanediol

ethdiol

741

CH₃OOCH₃

dimethylperoxide

dmp

742

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

743

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

744

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

745

HOCH₂CH₂NH₂

monoethanolamine

mea

746

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

747

CH₃OC₂H₅

Ethane, methoxy-

etome

748

C₃H₇SH

1-Propanethiol

prsh

749

CH₃CHSHCH₃

2-Propanethiol

isoprsh

750

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

751

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

752

Na₂F₂

Sodium Fluoride Dimer

na2f2

753

Na₂Cl₂

Disodium dichloride

na2cl2

754

C₂F₂

difluoroacetylene

c2f2

755

C₂Cl₂

dichloroacetylene

c2cl2

756

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

757

ClNO₂

Nitryl chloride

clno2

758

ClONO

chlorine nitrite

clono

759

BrONO

Bromine nitrite

brono

760

N₂F₂

(Z)-Difluorodiazene

n2f2_z

761

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

762

COFCl

Carbonic chloride fluoride

cofcl

763

CCl₂O

Phosgene

cl2co

764

Cl₂CS

Thiophosgene

cl2cs

765

COBr₂

Carbonic dibromide

cobr2

766

BF₃

Borane, trifluoro-

bf3

767

BF₃^-

Borane, trifluoro- anion

bf3-

768

AlF₃

Aluminum trifluoride

alf3

769

AlF₂Cl

Aluminum chloride difluoride

alclf2

770

ScF₃

Scandium trifluoride

ScF3

771

AlFCl₂

Aluminum dichloride fluoride

alcl2f

772

AlCl₃

Aluminum trichloride

alcl3

773

BBr₃

Boron tribromide

bbr3

774

AlBr₃

Aluminum Bromide

albr3

775

ClO₃

Chlorine trioxide

clo3

776

ClO₃^-

chlorate anion

clo3-

777

BrO₃^-

Bromate anion

bro3-

778

CF₃

Trifluoromethyl radical

cf3

779

CF₃^-

Trifluoromethyl anion

cf3-

780

CF₃⁺

Trifluoromethyl cation

cf3+

781

SiF₃

Silicon trifluoride radical

sif3

782

SiF₃⁺

Silicon trifluoride cation

sif3+

783

CCl₃

Trichloromethyl radical

ccl3

784

CCl₃^-

Trichloromethyl anion

ccl3-

785

CCl₃⁺

Trichloromethyl cation

ccl3+

786

SiCl₃

trichlorosilyl radical

sicl3

787

SiCl₃⁺

trichlorosilyl cation

sicl3+

788

FOOF

Perfluoroperoxide

foof

789

F₂SO

Thionyl Fluoride

f2so

790

FSSF

Difluorodisulfane

fssf

791

S₂F₂

Thio-thionyl fluoride

s2f2

792

SOCl₂

thionyl chloride

socl2

793

SeOCl₂

selenium oxychloride

seocl2

794

NF₃^-

Nitrogen trifluoride anion

nf3-

795

NF₃⁺

Nitrogen trifluoride cation

nf3+

796

PF₃

Phosphorus trifluoride

pf3

797

AsF₃

Arsenic trifluoride

asf3

798

PCl₃

Phosphorus trichloride

pcl3

799

PBr₃

Phosphorus tribromide

pbr3

800

AsBr₃

Arsenic tribromide

asbr3

801

ClSSCl

Disulfur dichloride

s2cl2

802

SF₃

Sulfur trifluoride

sf3

803

BrF₃

Bromine trifluoride

brf3

804

CHF₂Cl

difluorochloromethane

chf2cl

805

CHFCl₂

fluorodichloromethane

chfcl2

806

CDCl₃

trichloromethane-d

cdcl3

807

SiHCl₃

Trichlorosilane

sihcl3

808

CHCl₂I

dichloroiodomethane

chcl2i

809

CHClBr₂

Methane, dibromochloro-

chclbr2

810

CHBr₃

bromoform

chbr3

811

CHI₃

Iodoform

chi3

812

C₂H₂F₂

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

c2h2f2e

813

C₂H₂F₂

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

c2h2f2z

814

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

815

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

816

CHClCHCl

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

chclchcle

817

CHClCHCl

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

chclchclz

818

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

819

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

820

CH₃COF

Acetyl fluoride

ch3cof

821

CH₂ClCHO

chloroacetaldehyde

ch2clcho

822

CH₃COCl

Acetyl Chloride

ch3cocl

823

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

824

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

825

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

826

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

827

CH₂CFCH₃

2-fluoropropene

2fpro

828

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

829

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

830

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

831

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

832

CH₃CH₂CH₂Br

n-propyl bromide

prbr

833

CH₃CHBrCH₃

i-propyl bromide

iprbr

834

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

835

C₅H₅

cyclopentadienyl radical

c5h5

836

C₅H₅^-

cylopentadienyl anion

c5h5-

837

C₅H₆

1,3-Cyclopentadiene

c542927

838

C₅H₆

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

c78808

839

C₅H₆

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

c2004695

840

C₅H₆

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

c1574409

841

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

842

C₅H₆

Cyclopropylacetylene

c6746947

843

C₅H₇

1,3-pentadienyl radical

pdyl

844

C₅H₇

cyclopentenyl radical

cpyl

845

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

846

C₅H₈

1,2-Pentadiene

c591957

847

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

848

C₅H₈

1,3-Pentadiene, (E)-

c2004708

849

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

850

C₅H₈

1,4-Pentadiene

c591935

851

C₅H₈

1-pentyne

a1pentyne

852

C₅H₈

2,3-Pentadiene

c591968

853

C₅H₈

Cyclobutane, methylene-

c1120565

854

C₅H₈

Cyclopentene

c142290

855

C₅H₈

Ethenylcyclopropane

c693867

856

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

857

C₅H₁₀

1-Butene, 2-methyl-

c563462

858

C₅H₁₀

2-Butene, 2-methyl-

c513359

859

C₅H₁₀

2-Pentene, (E)-

c646048

860

C₅H₁₀

2-Pentene, (Z)-

c627203

861

C₅H₁₀

Cyclopentane

c287923

862

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

863

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

864

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

865

C₅H₁₂

Butane, 2-methyl-

buta2

866

C₅H₁₂

Pentane

pentane

867

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

868

Si(CH₃)₄

tetramethylsilane

tms

869

N₂O₃

Dinitrogen trioxide

n2o3

870

C₃H₂N₂

Malononitrile

c3h2n2

871

CH₂N₄

1H-Tetrazole

1htz

872

C₃H₃N₂

imidazolyl radical

873

C₃H₃N₂^-

imidizolyl anion

im-

874

C₂H₃N₃

1H-1,2,4-Triazole

c288880

875

C₄H₄N

pyrrolide radical

c4h4n

876

C₄H₄N^-

pyrrolide anion

c4h4n-

877

C₃H₄N₂

1H-Imidazole

1himidaz

878

C₃H₄N₂

1H-Pyrazole

1hpyraz

879

C₄H₅N

(E)-2-Butenenitrile

c627269

880

C₄H₅N

(Z)-2-Butenenitrile

c1190767

881

C₄H₅N

2H-pyrrole

pyrrole2

882

C₄H₅N

3H-pyrrole

pyrrole3

883

C₄H₅N

Cyclopropanecarbonitrile

c5500210

884

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

885

C₃H₆N₂

3-Aminopropionitrile

c151188

886

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

887

CH₃CH₂CH₂CN

Butanenitrile

c109740

888

C₅H₈

Bicyclo[2.1.0]pentane

c185944

889

C₅H₈

Spiropentane

c157404

890

C₄H₉N

Cyclobutylamine

cbam

891

C₄H₉N

Pyrrolidine

pyrrolidine

892

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

893

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

894

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

895

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

896

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

897

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

898

C₃O₂⁺

Carbon suboxide cation

c3o2+

899

CaCO₃

Calcium Carbonate

caco3

900

ONONO

Nitrosyl nitrite

onono

901

PO₄^---

phosphate

po4---

902

SO₄^--

sulfate

so4--

903

HOONO₂

peroxy nitric acid

hoono2

904

HSO₄^-

bisulfate anion

hso4-

905

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

906

C₃H₂O₂

Propiolic acid

c3h2o2

907

CHOCOOH

oxo acetic acid

oaa

908

H₂SO₄

Sulfuric acid

h2so4

909

H₂SeO₄

Selenic acid

h2seo4

910

C₃H₃NO

Oxazole

oxazole

911

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

912

CH₃NO₃

Methyl nitrate

ch3no3

913

H₃PO₄

Phosphoric Acid

h3po4

914

C₄H₄O⁺

Furan cation

furan+

915

C₄H₄S

Thiophene

furans

916

C₃H₄O₂

β–Propiolactone

beta

917

C₃H₄O₂

2-Propenoic acid

propenoic2

918

C₃H₄O₂

Methyl glyoxal

megly

919

C₃H₄O₂

propanedial

920

C₃H₄O₂

propenalol

921

HOCHCCHOH

allenediol

aldiol

922

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

923

C₂H₄O₃

trioxolane124

triox

924

HOCH₂COOH

Hydroxyacetic acid

hac

925

CH₂CHCONH₂

Acrylamide

c79061

926

CH₅N₃S

Hydrazinecarbothioamide

c79196

927

H₂NCH₂COOH

Glycine

glycine

928

C₄H₆O

cis-2-butenal

butenal2c

929

C₄H₆O

Cyclobutanone

cbutone

930

C₄H₆O

Furan, 2,3-dihydro-

furan23h

931

C₄H₆O

Furan, 2,5-dihydro-

furan25h

932

CH₂CHOCHCH₂

Vinyl ether

vinylether

933

CHOCHCHCH₃

2-Butenal

butenal2

934

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

935

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

936

C₂H₆N₂O

Urea, methyl-

c598505

937

C₃H₆O₂

1,3-Dioxolane

dioxolane

938

CH₃CH₂COOH

Propanoic Acid

propanoic

939

CH₃COOCH₃

methyl acetate

aame

940

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

941

C₃H₇NO

dimethylformamide

dmf

942

C₃H₇NO

Propanamide

propanam

943

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

944

C₄H₈O

Cyclobutanol

c2919235

945

C₄H₈O

Furan, tetrahydro-

thf

946

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

947

CH₃COCH₂CH₃

2-Butanone

buta2one

948

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

949

CHOCH₂CH₂CH₃

Butanal

butanal

950

C₃H₈O₂

1,3-Propanediol

c504632

951

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

952

C₃H₈O₂

Methane, dimethoxy-

c109875

953

C₃H₈O₂

Propylene glycol

c57556

954

C₃H₈S₂

1,3-Propanedithiol

c109808

955

C₄H₁₀O

1-Butanol

butanol1

956

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

957

C₄H₁₀O

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

butanol2

958

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

959

C₄H₁₀O

Propane, 2-methoxy-

c598538

960

C₄H₁₀O⁺

1-Butanol cation

butanol1+

961

C₂H₅SC₂H₅

Diethyl sulfide

etset

962

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

963

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

964

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

965

FNO₃

Fluorine nitrate

fno3

966

ClONO₂

Chlorine nitrate

clono2

967

BrONO₂

Bromine nitrate

brono2

968

TiCl₄

Titanium tetrachloride

ticl4

969

ClO₄^-

perchlorate anion

clo4-

970

BF₄^-

tetrafluoroboron anion

bf4-

971

ClFO₃

Perchloryl fluoride

clfo3

972

SO₂F₂

Sulfuryl fluoride

so2f2

973

SO₂Cl₂

Sulfuryl chloride

so2cl2

974

F₃NO

Nitrogen trifluoride oxide

f3no

975

F₃PO

Phosphoryl fluoride

pf3o

976

Cl₃PO

Phosphoryl chloride

pcl3o

977

CF₄

Carbon tetrafluoride

cf4

978

SiF₄

Silicon tetrafluoride

sif4

979

TiF₄

Titanium tetrafluoride

tif4

980

CFCl₃

Trichloromonofluoromethane

cfcl3

981

CCl₄⁺

Carbon tetrachloride cation

ccl4+

982

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

983

SiCl₄

Silane, tetrachloro-

sicl4

984

CF₃I

trifluoroiodomethane

cf3i

985

CBrCl₃

Methane, bromotrichloro-

cbrcl3

986

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

987

GeCl₄

Germanium Tetrachloride

gecl4

988

CBr₃I

tribromoiododmethane

cbr3i

989

C₂HF₃

Trifluoroethylene

c2hf3

990

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

991

CHClCCl₂

Trichloroethylene

chclccl2

992

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

993

HClO₄

perchloric acid

hclo4

994

HSO₃F

Fluorosulfonic acid

hso3f

995

CF₃OH

trifluoromethanol

cf3oh

996

CHClCCHCl

1,3-dichloroallene

chclcchcl

997

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

998

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

999

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

1000

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

1001

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

1002

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

1003

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

1004

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

1005

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

1006

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

1007

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

1008

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

1009

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

1010

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

1011

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

1012

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

1013

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

1014

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

1015

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

1016

CH₃CClCHCH₃

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

bute2cl2e

1017

CH₃CClCHCH₃

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

bute2cl2z

1018

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

1019

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

1020

C₄H₉F

1-fluorobutane

butaf1

1021

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

1022

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

1023

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

1024

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

1025

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

1026

C₆H₂

hexatriyne

c6h2

1027

C₆H₄

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

c6h4e

1028

C₆H₄

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

c6h4z

1029

C₆H₄

Benzyne

benzyne

1030

C₆H₅

phenyl

1031

C₆H₅^-

phenyl anion

phenyl-

1032

C₆H₆

2,4-Hexadiyne

hexadiyne

1033

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1034

C₆H₆

Trimethylenecycopropane

tmcp

1035

C₆H₆⁺

Benzene cation

c6h6+

1036

C₆H₈

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

c821078

1037

C₆H₈

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

c59660650

1038

C₆H₈

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

hexatri135

1039

C₆H₈

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

hetr234c

1040

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1041

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1042

C₆H₈

3-Methylenecyclopentene

c930267

1043

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1044

C₆H₈

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

c30830207

1045

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1046

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1047

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1048

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1049

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1050

C₆H₁₀

1,5-Hexadiene

c592427

1051

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1052

C₆H₁₀

1-Hexyne

hexyne1

1053

C₆H₁₀

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

hexdi24ee

1054

C₆H₁₀

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

hexdi24ez

1055

C₆H₁₀

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

hexdi24zz

1056

C₆H₁₀

2-Hexyne

c764352

1057

C₆H₁₀

cyclohexene

1058

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1059

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1060

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1061

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1062

C₆H₁₂

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

dmcb12t

1063

C₆H₁₂

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

dmcb13t

1064

C₆H₁₂

(E)-2-Hexene

e2hexene

1065

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1066

C₆H₁₂

(E)-hex-3-ene

e3hexene

1067

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1068

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1069

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1070

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1071

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1072

C₆H₁₂

3-methylenepentane

c760214

1073

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1074

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1075

C₆H₁₂

Cyclohexane

cyclohexane

1076

C₆H₁₂

Cyclopentane, methyl-

c96377

1077

C₆H₁₂

Ethylcyclobutane

c4806615

1078

C₆H₁₂

hex-1-ene

hexene1

1079

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1080

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1081

C₆H₁₄

Hexane

hexane

1082

C₆H₁₄

Pentane, 2-methyl-

penta2

1083

C₆H₁₄

Pentane, 3-methyl-

penta3

1084

C₄N₂

2-Butynedinitrile

c4n2

1085

C₄H₂N₂

Fumaronitrile

c4h2n2

1086

C₂H₂N₄

sym-tetrazine

ttz

1087

C₃H₃N₃

1,3,5-Triazine

triazine135

1088

CH₃N₅

5-Aminotetrazole

c4418615

1089

C₄H₄N₂

1,3-Diazine

diazine13

1090

C₄H₄N₂

Pyrazine

pyrazine

1091

C₄H₄N₂

Pyridazine

pyridazine

1092

C₄H₄N₂

Succinonitrile

c110612

1093

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1094

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1095

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1096

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1097

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1098

C₅H₅N

Pyridine

pyridine

1099

B₃N₃H₆

borazine

1100

C₆H₆

Fulvene

fulvene

1101

C₅H₆N⁺

Pyridinium

c5h6n

1102

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1103

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1104

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1105

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1106

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1107

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1108

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1109

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1110

C₅H₉N

Pentanenitrile

c110598

1111

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1112

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1113

C₅H₁₁N

Cyclopentanamine

cypentam

1114

C₅H₁₁N

Piperidine

piper

1115

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1116

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1117

Li₂CO₃

Lithium Carbonate

li2co3

1118

Na₂CO₃

Sodium Carbonate

na2co3

1119

C₂O₄^--

oxalate anion

c2o4

1120

C₂H₃NO₃

Oxamic acid

oxamic

1121

C₄H₄O₂

2(5H)-Furanone

furanone

1122

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1123

C₂H₄N₂O₂

Oxalamide

oxalamide

1124

C₂H₄CO₃

Ethylene carbonate

etco3

1125

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1126

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1127

C₄H₅NO

3-Methylisoxazole

isox3m

1128

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1129

C₄H₅NS

4-Methylthiazole

c693958

1130

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1131

C₅H₆O

2-methylfuran

furan2m

1132

C₅H₆O

3-Methylfuran

furan3m

1133

C₅H₆S

Thiophene, 2-methyl-

c554143

1134

C₅H₆S

Thiophene, 3-methyl-

c616444

1135

C₄H₆O₂

2,3-Butanedione

c431038

1136

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1137

C₄H₆O₂

Crotonic Acid

crot

1138

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1139

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1140

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1141

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1142

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1143

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1144

C₄H₆OS

Vinyl sulfoxide

c1115157

1145

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1146

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1147

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1148

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1149

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1150

C₄H₇NO

2-Pyrrolidinone

c616455

1151

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1152

C₄H₇NO

Methacrylamide

c79390

1153

C₄H₇NO

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

c1120645

1154

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1155

C₃H₇ONO

Propyl nitrite

prono

1156

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1157

CH₃CH(NH₂)COOH

Alanine

alanine

1158

CH₃NHCH₂COOH

Sarcosine

sarcosine

1159

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1160

NH₂COOC₂H₅

Urethane

urethane

1161

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1162

C₅H₈O

Cyclopentanone

c120923

1163

C₅H₈O

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

c1487156

1164

C₅H₈O

Methyl cyclopropyl ketone

c765435

1165

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1166

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1167

C₄H₈O₂

1,3-Dioxane

dioxan13

1168

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1169

C₄H₈O₂

1,4-Dioxane

dioxan14

1170

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1171

C₄H₈OS

s-Ethyl thioacetate

c625605

1172

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1173

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1174

C₄H₉NO

Butanamide

c541355

1175

C₄H₉NO

Propanamide, 2-methyl-

c563837

1176

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1177

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1178

C₅H₁₀O

2-methylbutyraldehyde

2meba

1179

C₅H₁₀O

2-Pentanone

mpk

1180

C₅H₁₀O

Cyclopentanol

c96413

1181

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1182

C₅H₁₀O

Pentanal

pal

1183

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1184

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1185

C₅H₁₀S

Cyclopentanethiol

c1679078

1186

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1187

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1188

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1189

C₄H₁₀O₂

1,3-Butanediol

budiol13

1190

C₄H₁₀O₂

1,4-Butanediol

budiol14

1191

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1192

C₄H₁₀OS

Diethyl sulfoxide

c70291

1193

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1194

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1195

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1196

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1197

C₅H₁₂O

1-Pentanol

pentanol1

1198

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1199

C₅H₁₂O

2-Pentanol

peol2

1200

C₅H₁₂O

3-Pentanol

pentan3ol

1201

C₅H₁₂O

Butane, 1-methoxy-

meobu

1202

C₅H₁₂O

Propane, 1-ethoxy-

proet

1203

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1204

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1205

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1206

C₅H₁₂S

1-Pentanethiol

c110667

1207

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1208

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1209

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1210

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1211

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1212

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1213

C₅H₁₂S

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

c6163640

1214

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1215

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1216

B₂F₄

Diboron tetrafluoride

b2f4

1217

B₂Cl₄

Diboron tetrachloride

b2cl4

1218

C₂F₄

Tetrafluoroethylene

c2f4

1219

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1220

C₂FCl₃

fluorotrichloroethene

c2fcl3

1221

C₂Cl₄

Tetrachloroethylene

c2cl4

1222

CF₃OF

Trifluoromethylhypofluorite

cf3of

1223

AsF₅

Arsenic pentafluoride

asf5

1224

PCl₅

Phosphorus pentachloride

pcl5

1225

SF₅

Sulfur pentafluoride

sf5

1226

SbCl₅

Antimony pentachloride

sbcl5

1227

BrF₅

bromine pentafluoride

brf5

1228

ClF₅

chlorinepentafluoride

clf5

1229

CF₃CHO

trifluoroacetaldehyde

cf3cho

1230

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1231

CHFClCHClF

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

chfclchclf

1232

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1233

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1234

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1235

CHFClCHFCl

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

chfclchfcl

1236

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

1237

CF₃COOH

trifluoroacetic acid

cf3cooh

1238

C₄H₃ClO

Furan, 2-chloro

fur2cl

1239

C₄H₃ClO

Furan,3-chloro

fur3cl

1240

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1241

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1242

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1243

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1244

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1245

C₄H₈Cl₂

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

c2211678

1246

C₄H₈Cl₂

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

c4028562

1247

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1248

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1249

C₆H₅CH₂

benzyl radical

benzyl

1250

C₆H₅CH₃

toluene

1251

C₇H₈

cycloheptatriene

cht

1252

C₇H₈

Norbornadiene

norbor

1253

C₇H₈

Quadricyclane

qucy

1254

C₇H₁₂

Norbornane

nor

1255

C₇H₁₄

cycloheptane

c7h14

1256

C₇H₁₆

2-methylhexane

2mhex

1257

C₇H₁₆

3-methylhexane

hex3m

1258

C₇H₁₆

heptane

1259

C₆H₇N

2-Methylpyridine

1260

C₆H₅NH₂

aniline

1261

C₆H₁₃N

2-Methylpiperidine

pip2m

1262

C₆H₁₃N

cyclohexanamine

cham

1263

C₆H₁₅N

triethylamine

tea

1264

N₂O₅

Dinitrogen pentoxide

n2o5

1265

C₄H₂O₃

Maleic Anhydride

malan

1266

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1267

C₆H₅O

phenoxy radical

phenoxy

1268

C₅H₅NO

2(1H)-Pyridinone

c72762006

1269

C₅H₅NO

2(3H)-Pyridinone

c9000048

1270

C₅H₅NO

2(5H)-Pyridinone

c9000037

1271

C₅H₅NO

2-Pyridinol

c109104

1272

C₅H₅NO

3(2H)-Pyridinone

c9000004

1273

C₅H₅NO

3(4H)-Pyridinone

c9000026

1274

C₅H₅NO

3(6H)-Pyridinone

c9000015

1275

C₅H₅NO

3-Pyridinol

c109002

1276

C₅H₅NO

4(1H)-Pryidinone

c9000060

1277

C₅H₅NO

4(3H)-Pryidinone

c9000059

1278

C₅H₅NO

4-Pyridinol

c626642

1279

C₆H₅OH

phenol

1280

C₆H₆O

2,4-Cyclohexadienone

c24599573

1281

C₆H₆O

2,5-Cyclohexadienone

c5664335

1282

C₆H₅SH

Benzenethiol

phsh

1283

HO₂CCHNH₂CH₂OH

Serine

serine

1284

C₅H₈O₂

Acetylacetone

acac

1285

C₄H₈O₂S

Sulfolane

sulfolane

1286

CH(C₂H₃)₃

trivinyl methane

tvm

1287

C₆H₁₀O

cyclohexanone

chexo

1288

C₆H₁₂O

hexanal

c6h12o

1289

C₃H₇OC₃H₇

di-n-propyl ether

propr

1290

CF₃COF

trifluoroacetyl fluoride

cf3cof

1291

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1292

PF₆^-

Hexafluorophosphate ion

pf6-

1293

SeF₆

Selenium hexafluoride

sef6

1294

SF₅Cl

sulfur chloropentafluoride

sf5cl

1295

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1296

CF₃CHCl₂

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

cf3chcl2

1297

CHCl₂CClF₂

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

chcl2cclf2

1298

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1299

C₆H₅F

Fluorobenzene

bzf

1300

C₆H₅Cl

chlorobenzene

bzcl

1301

C₆H₅Br

bromobenzene

bzbr

1302

C₈H₆

Calicene

calicene

1303

C₆H₅CCH

phenylacetylene

phac

1304

C₈H₆

benzocyclobutadiene

bcbd

1305

C₈H₆

Pentalene

pentalene

1306

C₆H₅CHCH₂

Styrene

styrene

1307

C₈H₈

cyclooctatetraene

cot

1308

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1309

CH₃C₆H₄CH₃

meta-xylene

mxylene

1310

CH₃C₆H₄CH₃

paraxylene

pxylene

1311

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1312

C₈H₁₆

cyclooctane

cyclooct

1313

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1314

C₈H₁₈

Octane

c8h18

1315

C₆H₅CN

phenyl cyanide

phcn

1316

C₆H₁₂N₂

Triethylenediamine

ted

1317

C₄O₄^--

squarate dianion

c4o4--

1318

S₈

Octasulfur

1319

C₆H₄O₂

parabenzoquinone

pbq

1320

C₄H₄N₂O₂

Uracil

uracil

1321

C₆H₅OCH₃

Anisole

anisole

1322

C₅H₉NO₂

Proline

proline

1323

C₆H₁₂O₂

Methyl pivalate

c598981

1324

C₆H₁₂O₂

Hexanoic acid

hexa

1325

C₄F₄

tetrafluorcyclobutadiene

c4f4

1326

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1327

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1328

CF₂ClCF₂Cl

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

cf2clcf2cl

1329

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1330

CF₂ClCFCl₂

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

cf2clcfcl2

1331

CF₃CCl₃

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

cf3ccl3

1332

C₂F₆

hexafluoroethane

c2f6

1333

IF₇

Iodine heptafluoride

if7

1334

C₆H₄F₂

metadifluorobenzene

mdfb

1335

C₆H₄F₂

orthodifluorobenzene

odfb

1336

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1337

C₉H₈

Indene

indene

1338

C₉H₈

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

snt

1339

C₉H₁₂

n-propyl benzene

prbz

1340

C₉H₂₀

Nonane

nonane

1341

C(CN)₄

tetracyanomethane

c5n4

1342

C₅H₄N₄

purine

1343

C₈H₇N

Indole

indole

1344

C₃H₃N₃O₃

cyanuric acid

cyanuric

1345

C₆H₅NO₂

Nitrobenzene

c6h5no2

1346

C₆H₅COOH

benzoic acid

benzo

1347

CH₃COC₆H₅

acetophenone

acph

1348

C₃Cl₃N₃

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

c3cl3n3

1349

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1350

C₁₀H₈

Azulene

azu

1351

C₁₀H₁₆

adamantane

1352

C₆N₄

Tetracyanoethylene

tcne

1353

C₆N₄^-

tetracyanoethylene anion

tcne-

1354

C₁₀H₂₂

Decane

decane

1355

C₄F₆

perfluorobutadiene

c4f6

1356

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1357

C₃F₈

perfluoropropane

c3f8

1358

Fe(CO)₅

Iron pentacarbonyl

ipc

1359

Fe(C₅H₅)₂

ferrocene

fecp2

1360

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1361

C₁₂H₈

Acenaphthylene

acenaph

1362

C₁₂H₈

biphenylene

biph

1363

C₁₂H₁₀

biphenyl

1364

C₁₂H₁₀

Heptalene

heptalene

1365

C₆H₁₂O₆

Inositol

inositol

1366

C₆F₆

hexafluorobenzene

c6f6

1367

C₁₄H₁₀

Anthracene

anth

1368

C₁₄H₁₀

Phenanthrene

phenanthrene

1369

C₁₂H₁₀N₂

azobenzene

1370

C₁₆H₁₀

Pyrene

pyrene

1371

C₁₈H₁₂

Tetracene

tetracene

1372

C₂₄H₁₂

Coronene

coronene

1373

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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