CCCBDB List of Species with completed calculations

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List of which calculations are completed at wB97X-D /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	BH	Boron monohydride	¹Σ	C_∞v
23	BH	Boron monohydride	³Π	C_∞v
24	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
25	GaH	Gallium monohydride	¹Σ	C_∞v
26	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
27	BH₃⁺	boron trihydride cation	²B₂	C_2v
28	BH₃⁺	boron trihydride cation		C_2v
29	AlH₃	aluminum trihydride	¹A₁^'	D_3h
30	AlH₃^-	aluminum trihydride anion		C_3v
31	BH₄	borohydride	²B₂	C_2v
32	BH₄	borohydride	²B₂	D_2d
33	BH₄^-	borohydride anion	¹A₁	T_d
34	C	Carbon atom	³P₀	K_h
35	Si^-	Silicon atom anion	⁴S	K_h
36	Ge	Germanium atom	³P	K_h
37	Ge^-	Germanium anion	⁴S	K_h
38	Ge⁺	Germanium cation	²P	K_h
39	Sn	Tin atom
40	Sn⁺	Tin cation
41	CH	Methylidyne	²Π_1/2	C_∞v
42	SiH	Silylidyne	²Π	C_∞v
43	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
44	GeH	germylidene	²Π	C_∞v
45	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
46	CH₂^-	methylene anion	²B₁	C_2v
47	GeH₂	germylene	¹A₁	C_2v
48	CH₃	Methyl radical	²A₁	D_3h
49	SiH₃	Silyl radical	²A₁	C_3v
50	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
51	GeH₃	Germyl radical	²A₁	C_3v
52	GeH₃⁺	germyl cation	¹A₁^'	D_3h
53	CH₄	Methane	¹A₁	T_d
54	CH₄^-	Methane anion	²A₁	T_d
55	CH₄^-	Methane anion	²A₁	C_3v
56	SiH₂D₂	silane-d2
57	SiH₄	Silane	¹A₁	T_d
58	GeH₄	Germane	¹A₁	T_d
59	SnH₄	Stannane
60	SiH₅⁺	Silane, protonated
61	N	Nitrogen atom	⁴S	K_h
62	P	Phosphorus atom	⁴S	K_h
63	V⁺	Vanadium atom cation	⁵D	K_h
64	As	Arsenic atomic	⁴S	K_h
65	As^-	Arsenic anion	³P	K_h
66	As⁺	Arsenic cation	³P	K_h
67	Sb	Antimony atom
68	PH	phosphorus monohydride	³Σ^-	C_∞v
69	AsH	Arsenic monohydride	³Σ	C_∞v
70	SbH	Antimony monohydride
71	NH₂	Amino radical	²B₁	C_2v
72	NH₂⁺	Amino cation	³B₁	C_2v
73	NH₂⁺	Amino cation	¹A₁	C_2v
74	NH₃	Ammonia	¹A₁	C_3v
75	NH₃^-	Ammonia anion	²A₁	C_3v
76	PH₃	Phosphine	¹A₁	C_3v
77	PH₃⁺	Phosphine cation	²A₁	C_3v
78	AsH₃	Arsine	¹A₁	C_3v
79	AsH₃⁺	Arsine cation	²A₁	C_3v
80	SbH₃	Stibine
81	AsH₄⁺	Arsonium
82	NH₄	Ammonium radical
83	NH₄⁺	ammonium cation	¹A₁	T_d
84	PH₄	Phosphoranyl radical
85	PH₄⁺	phosphonium cation
86	O	Oxygen atom	³S	K_h
87	S	Sulfur atom	³P	K_h
88	S	Sulfur atom
89	S^-	Sulfur atom anion	²P	K_h
90	S⁺	Sulfur atom cation	⁴S	K_h
91	Se	Selenium atom	³P	K_h
92	Se^-	Selenium atom anion	²P	K_h
93	Se⁺	Selenium atom cation	⁴S	K_h
94	Te	Tellurium atom
95	Te⁺	Tellurium atom cation
96	OH	Hydroxyl radical	²Π	C_∞v
97	OH^-	hydroxide anion	¹Σ	C_∞v
98	OH⁺	hydoxyl cation	³Σ	C_∞v
99	HS^-	mercapto anion	¹Σ	C_∞v
100	HS⁺	sulfur monohydride cation	³Σ	C_∞v
101	CrH	Chromium hydride	⁶Σ	C_∞v
102	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
103	HSe	Selenium monohydride	²Π	C_∞v
104	HSe^-	selenium monohydride anion	¹Σ	C_∞v
105	HSe⁺	selenium monohydride cation	³Σ	C_∞v
106	TeH	Telluryl radical
107	H₂O	Water	¹A₁	C_2v
108	H₂O^-	water anion	²A₁	C_2v
109	H₂O^-	water anion	²A^'	C_s
110	H₂O⁺	water cation	²B₁	C_2v
111	HDO	Water-d1	¹A₁	C_2v
112	H₂S	Hydrogen sulfide	¹A₁	C_2v
113	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
114	H₂Se	Hydrogen selenide	¹A₁	C_2v
115	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
116	H₂Te	Hydrogen Telluride
117	H₃O⁺	hydronium cation	¹A₁	C_3v
118	H₃S⁺	Sulfonium cation	¹A₁	C_3v
119	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
120	F	Fluorine atom	²P	K_h
121	F^-	Fluorine atom anion	¹S	K_h
122	F⁺	Fluorine atom cation	³S	K_h
123	F⁺	Fluorine atom cation	¹D	K_h
124	Cl	Chlorine atom	²P	K_h
125	Cl^-	Chlorine atom anion	¹S	K_h
126	Cl⁺	Chlorine atom cation	³P	K_h
127	Cl⁺	Chlorine atom cation	¹D	K_h
128	Br	Bromine atom	²P	K_h
129	Br^-	Bromine atom anion	¹S	K_h
130	Br⁺	Bromine atom cation	³P	K_h
131	I^-	Iodine atom anion	¹S	K_h
132	I⁺	Iodine atom cation	³P	K_h
133	HF	Hydrogen fluoride	¹Σ	C_∞v
134	HF^-	hydrogen fluoride anion	²Σ	C_∞v
135	HF⁺	hydrogen fluoride cation	²Π	C_∞v
136	HCl	Hydrogen chloride	¹Σ	C_∞v
137	HCl^-	hydrogen chloride anion	²Σ	C_∞v
138	HCl⁺	hydrogen chloride cation	²Π	C_∞v
139	HBr	hydrogen bromide	¹Σ	C_∞v
140	HBr^-	hydrogen bromide anion	²Σ	C_∞v
141	HBr⁺	hydrogen bromide cation	²Π	C_∞v
142	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
143	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
144	Kr	Krypton atom	¹S	K_h
145	Kr⁺	Krypton cation	²P	K_h
146	Xe	Xenon atom	¹S	K_h
147	HeLi⁺	Helium Lithium cation
148	ArH⁺	Argon hydride cation	¹Σ	C_∞v
149	KrH⁺	Protonated Krypton	¹Σ	C_∞v
150	XeH⁺	Xenon, protonated	¹Σ	C_∞v
151	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
152	NaLi	lithium sodium	¹Σ	C_∞v
153	Na₂	Sodium diatomic	¹Σ_g	D_∞h
154	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
155	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
156	NaK⁺	Sodium Potassium diatomic cation		1
157	BeMg	Beryllium Magnesium	¹Σ	C_∞v
158	LiAl	Lithium Aluminum
159	NaAl	Sodium aluminum	¹Σ	C_∞v
160	BAl	Boron Aluminum	³Σ	C_∞v
161	BGa	Boron Gallium	³Σ	C_∞v
162	AlGa	Aluminum Gallium	³Σ	C_∞v
163	AlGa	Aluminum Gallium	¹Σ	C_∞v
164	HBBH	Diborane(2)	³Σ_G	D_∞h
165	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
166	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
167	B₂H₆	Diborane	¹A_g	D_2h
168	B₂H₆⁺	Diborane cation
169	CaC	Calcium monocarbide
170	BSi	Boron silicide	⁴Σ	C_∞v
171	BSi	Boron silicide	²Σ	C_∞v
172	GeC	Germanium monocarbide	¹Σ	C_∞v
173	SiGe	Silicon Germanium
174	C₂H	Ethynyl radical	²Σ	C_∞v
175	C₂H^-	Ethynyl anion	¹Σ	C_∞v
176	C₂H₂	Acetylene	¹Σ_g	D_∞h
177	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
178	C₂H₂⁺	acetylene cation
179	H₂CC^-	vinylidene anion
180	HCCH^-	acetylene anion
181	HCCH^-	acetylene anion
182	Si₂H₂	disilyne
183	Si₂H₂	disilyne
184	Si₂H₂	disilyne
185	Si₂H₂	disilyne
186	CH₃Li	methyl lithium	¹A₁	C_3v
187	CH₂BH	methyleneborane	¹A₁	C_2v
188	C₂H₃	vinyl	²A^'	C_s
189	C₂H₃^-	vinyl anion	¹A^'	C_s
190	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
191	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
192	C₂H₄	Ethylene	¹A_g	D_2h
193	C₂H₄⁺	Ethylene cation	²B₃	D₂
194	Si₂H₄	Disilene
195	Si₂H₄	Disilene
196	Si₂H₄	Disilene
197	CH₃BH₂	methylborane	¹A^'	C_s
198	C₂H₅	Ethyl radical	²A^'	C_s
199	C₂H₆	Ethane	¹A_1g	D_3d
200	Si₂H₆	disilane	¹E_u	D_3d
201	LiN	Lithium Nitride	³Σ	C_∞v
202	LiP	Lithium monophosphide
203	LiP	Lithium monophosphide
204	MgN	Magnesium Nitride
205	MgN	Magnesium Nitride
206	BP	Boron monophosphide	³Π	C_∞v
207	BP	Boron monophosphide	¹Σ	C_∞v
208	GaP	Gallium monophosphide	³Σ	C_∞v
209	GaP	Gallium monophosphide	¹Σ	C_∞v
210	GaAs	Gallium arsenide	³Π
211	GaAs	Gallium arsenide	¹Σ
212	CN	Cyano radical	²Σ	C_∞v
213	SiP	Silicon monophosphide	²Π	C_∞v
214	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
215	N₂	Nitrogen diatomic
216	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
217	PN	Phosphorus mononitride	¹Σ	C_∞v
218	HCN	Hydrogen cyanide	¹Σ	C_∞v
219	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
220	HNC⁺	hydrogen isocyanide cation
221	HCP⁺	Phosphaethyne cation
222	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
223	LiNH₂	lithium amide
224	HBNH	Boranimine	¹Σ	C_∞v
225	H₂NN	Isodiazene
226	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
227	CH₂NH	Methanimine	¹A^'	C_s
228	CH₂NH⁺	Methanimine cation
229	CHNH₂	aminomethylene
230	CHNH₂⁺	Aminocarbene cation
231	BH₂NH₂	Boranamine
232	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
233	N₂H₄	Hydrazine	¹A	C₂
234	CH₃NH₂	methyl amine	¹A^'	C_s
235	SiH₃NH₂	Silane, amino
236	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
237	BH₃PH₃	borane phosphine
238	BH₃NH₃	borane ammonia	¹A₁	C_3v
239	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
240	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
241	N₂H₇⁺	ammonia ammonium dimer
242	LiSe	Lithium monoselenide
243	CaO	Calcium monoxide	¹Σ	C_∞v
244	CaS	Calcium sulfide	¹Σ	C_∞v
245	BO	boron monoxide	²Σ	C_∞v
246	GaO	Gallium monoxide	²Σ	C_∞v
247	GaS	Gallium monosulfide
248	CO	Carbon monoxide	¹Σ	C_∞v
249	CO^-	carbon monoxide anion	²Π	C_∞v
250	CO⁺	carbon monoxide cation	²Σ	C_∞v
251	SiO	Silicon monoxide	¹Σ	C_∞v
252	SiS	silicon monosulfide	¹Σ	C_∞v
253	CSe	Carbon monoselenide	¹Σ	C_∞v
254	GeO	Germanium monoxide	¹Σ	C_∞v
255	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
256	GeS	Germanium monosulfide	¹Σ	C_∞v
257	SiSe	Silicon Monoselenide
258	SiSe⁺	Silicon Monoselenide cation
259	GeSe	Germanium monoselenide
260	NO	Nitric oxide	²Π	C_∞v
261	NO^-	nitric oxide anion	³Σ	C_∞v
262	NO⁺	nitric oxide cation	¹Σ	C_∞v
263	NS	Mononitrogen monosulfide	²Π	C_∞v
264	PO	Phosphorus monoxide	²Π	C_∞v
265	PS	phosphorus sulfide	²Σ	C_∞v
266	NSe	Nitrogen monoselenide	²Π	C_∞v
267	AsS	Arsenic monosulfide	²Π	C_∞v
268	PSe	Phosphorus monoselenide	²Π	C_∞v
269	AsSe	Arsenic monoselenide	²Π	C_∞v
270	O₂	Oxygen diatomic	³Σ_g	D_∞h
271	O₂^-	oxygen diatomic anion	²Π	D_∞h
272	O₂^--	dioxygen dianion
273	SO	Sulfur monoxide	³Σ	C_∞v
274	SO	Sulfur monoxide	¹Σ	C_∞v
275	SO⁺	sulfur monoxide cation	²Π	C_∞v
276	S₂	Sulfur diatomic	³Σ_g	D_∞h
277	SeO	Selenium monoxide	³Σ	C_∞v
278	TeO	Tellurium monoxide
279	Se₂	Selenium diatomic	³Σ_g	D_∞h
280	Te₂	Tellurium diatomic
281	LiOH	lithium hydroxide	¹Σ	C_∞v
282	KOH	Potassium hydroxide	¹Σ	C_∞v
283	BeOH	beryllium monohydroxide	²A^'	C_s
284	HBO	Boron hydride oxide	¹Σ	C_∞v
285	HBS	hydrogen boron sulfide	¹Σ	C_∞v
286	COH	Hydroxymethylidyne
287	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
288	HCO	Formyl radical	²A^'	C_s
289	HCO^-	formyl anion	¹A^'	C_s
290	HCO⁺	Formyl cation	¹Σ	C_∞v
291	HNO	Nitrosyl hydride	¹A^'	C_s
292	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
293	NOH	Hydroxyimidogen	³A^"	C_s
294	NOH⁺	O-protonated nitric oxide	²A^'	C_s
295	HO₂⁺	Hydroperoxy cation	³A^"	C_s
296	HSO⁺	Sulfur Monoxide, S-protonated
297	SOH	Sulfur Hydroxide
298	SOH⁺	Sulfur Monoxide, protonated
299	H₂CO	Formaldehyde	¹A₁	C_2v
300	H₂CO^-	formaldehyde anion	²A^'	C_s
301	H₂CO^-	formaldehyde anion
302	H₂CO⁺	formaldehyde cation	²B₂	C_2v
303	H₂CS	Thioformaldehyde	¹A₁	C_2v
304	H₂CS^-	thioformaldehyde anion
305	H₂CS^-	thioformaldehyde anion
306	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
307	H₂CSe	Selenoformaldehyde
308	H₂NO	nitroxide	²B₁	C_2v
309	H₂NO	nitroxide	²A^'	C_s
310	H₂O₂	Hydrogen peroxide	¹A	C₂
311	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
312	H₂OO	water oxide
313	HOSH	hydrogen thioperoxide
314	H₂S₂	Disulfane	¹A	C₂
315	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
316	H₂Se₂	hydrogen diselenide
317	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
318	CH₃O^-	methoxy anion	¹A₁	C_3v
319	CH₃O⁺	Methoxy cation	³A₁	C_3v
320	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
321	NH₂OH	hydroxylamine	¹A^'	C_s
322	NH₂OH⁺	Hydroxylamine cation
323	NH₂SH	Thiohydroxylamine
324	NH₂SH	Thiohydroxylamine
325	NH₃S	sulfidoazane
326	CH₃OH	Methyl alcohol	¹A^'	C_s
327	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
328	CH₃SH	Methanethiol	¹A^'	C_s
329	CH₃SH⁺	Methanethiol cation	²A^"	C_s
330	SiH₃OH	silanol
331	NH₂OH₂⁺	protonated hydroxylamine
332	NH₃OH⁺	N-protonated hydroxylamine
333	H₂OH₂O	water dimer	¹A^'	C_s
334	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
335	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
336	LiF	lithium fluoride	¹Σ	C_∞v
337	LiCl	lithium chloride	¹Σ	C_∞v
338	NaF⁺	sodium fluoride cation	²Σ	C_∞v
339	LiBr	Lithium Bromide	¹Σ	C_∞v
340	LiI	Lithium Iodide
341	NaI	Sodium Iodide
342	LiF⁺	lithium fluoride cation	²Π	C_∞v
343	TiCl	Titanium Monochloride	⁴Σ	C_∞v
344	ZnF	Zinc monofluoride	²Σ	C_∞v
345	CaBr	Calcium monobromide
346	BF	Boron monofluoride	¹Σ	C_∞v
347	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
348	GaF	Gallium monofluoride	¹Σ	C_∞v
349	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
350	AlBr	Aluminum monobromide
351	GaCl	Gallium monochloride	¹Σ_G	C_∞v
352	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
353	AlI	Aluminum monoiodide
354	GaBr	Gallium monobromide
355	CF	Fluoromethylidyne	²Π	C_∞v
356	SiF	silicon monofluoride	²Π	C_∞v
357	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
358	SiCl	Clorosilylidyne	²Π	C_∞v
359	CBr	Carbon monobromide	²Π	C_∞v
360	GeF	Germanium monofluoride	²Π	C_∞v
361	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
362	GeCl	Germanium monochloride	²Π	C_∞v
363	GeCl⁺	Germanium monochloride cation
364	SiBr	Silicon monobromide	²Π	C_∞v
365	SiBr⁺	Silicon monobromide cation
366	NCl	nitrogen monochloride	³Σ	C_∞v
367	AsCl	Arsenic monochloride	³Σ	C_∞v
368	PBr	Phosphorus monobromide
369	FO	Oxygen monofluoride	²Π	C_∞v
370	ClO	Monochlorine monoxide	²Π	C_∞v
371	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
372	SF	Monosulfur monofluoride	²Π	C_∞v
373	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
374	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
375	BrO	Bromine monoxide	²Π	C_∞v
376	BrO⁺	Bromine monoxide cation
377	SBr	Sulfur monobromide radical
378	SBr⁺	Sulfur monobromide cation
379	SeCl	Selenium monochloride	²Π	C_∞v
380	IO	Iodine monoxide
381	SeBr	Selenium monobromide
382	BrCl	Bromine monochloride	¹Σ	C_∞v
383	F₂	Fluorine diatomic	¹Σ_g	D_∞h
384	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
385	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
386	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
387	ClF⁺	clorine monofluoride cation	²Π	C_∞v
388	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
389	BrF	Bromine monofluoride	¹Σ	C_∞v
390	Br₂	Bromine diatomic	¹Σ_g	D_∞h
391	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
392	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
393	HCF	Fluoromethylene	¹A^'	C_s
394	HCF	Fluoromethylene	³A^"	C_s
395	HSiF	fluorosilylene
396	HSiCl	Chlorosilylene
397	HSiBr	monobromosilylene
398	HOF	Hypofluorous acid	¹A^'	C_s
399	HOCl	hypochlorous acid	¹A^'	C_s
400	HOCl⁺	hypochlorous acid cation
401	HOI	Hypoiodous acid
402	F₂H⁺	Fluorine, protonated	¹A^'	C_s
403	ClFH⁺	Chlorine fluoride, F-protonated
404	FClH⁺	Chlorine fluoride, Cl-protonated
405	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
406	CH₂Br	bromomethyl radical
407	CH₂F	fluoromethyl radical	²A	C_s
408	CH₂F⁺	fluoromethyl cation
409	CH₂Cl⁺	chloromethyl cation
410	CH₂Cl	chloromethyl radical	²A^'	C_s
411	CH₂Cl	chloromethyl radical	²B₁	C_2v
412	NH₂Cl	chloramine	¹A^'	C_s
413	CH₃F⁺	methyl fluoride cation
414	CH₃F	Methyl fluoride	¹A₁	C_3v
415	CH₃Cl	Methyl chloride	¹A₁	C_3v
416	CH₃Cl⁺	Methyl chloride cation
417	SiH₃F	monofluorosilane	¹A₁	C_3v
418	SiH₃Cl	chlorosilane	¹A₁	C₁
419	CH₃Br	methyl bromide	¹A₁	C_3v
420	GeH₃F	monofluorogermane
421	GeH₃Cl	monochlorogermane
422	SiH₃Br	bromosilane	¹A₁	C_3v
423	SiH₃I	Silyl Iodide
424	NH₃Cl⁺	protonated monochloroammonia
425	CH₃ClH⁺	methyl chloride, protonated
426	NH₄Cl	Ammonium chloride
427	LiNe⁺	Lithium Neon cation
428	Ar₂	Argon diatomic	¹S_g	D_∞h
429	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
430	C₃	carbon trimer	¹Σ_g	D_∞h
431	C₃	carbon trimer	¹A₁	C_2v
432	SiC₂	Silicon dicarbide
433	C₃H₄	cyclopropene	¹A₁	C_2v
434	CH₂CCH₂	allene	¹A₁	D_2d
435	CH₃CCH	propyne	¹A^'	C_3v
436	C₃H₆	Cyclopropane	¹A₁^'	D_3h
437	CH₂CHCH₃	Propene	¹A^'	C_s
438	C₃H₇	n-Propyl radical	²A^"	C₁
439	C₃H₇⁺	cyclopropane, protonated
440	CH₃CHCH₃	Isopropyl radical	²A	C₂
441	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
442	C₃H₈	Propane	¹A₁	C_2v
443	Si₃H₈	trisilane
444	LiCN	lithium cyanide	¹Σ	C*V LiCN
445	KCN	Potassium cyanide	¹Σ	C_∞v
446	KCN	Potassium cyanide	¹Σ	C_∞v
447	KCN	Potassium cyanide	¹A^'	C_s
448	ZnCN	Zinc monocyanide	²Σ	C_∞v
449	ZnNC	Zinc isocyanide	²Σ	C_∞v
450	AlCN	Aluminum monocyanide
451	AlNC	Aluminum isocyanide
452	CNN	Diazocarbene
453	N₃	azide radical	²Π_g	D_∞h
454	N₃⁺	azide cation	³Σ_g	D_∞h
455	N₃⁺	azide cation	³Σ	C_∞v
456	HN₃	hydrogen azide	¹A^'	C_s
457	HN₃⁺	Hydrazoic acid cation
458	HNCNH	diiminomethane	¹A	C₂
459	HNNNH⁺	1,2-Triazadienium
460	NH₂NN⁺	hydrazoic acid, protonated
461	CH₃CN	Acetonitrile	¹A₁	C_3v
462	CH₃CN^-	acetonitrile anion	²E	C_3v
463	CH₃CN^-	acetonitrile anion	²A^'	C_s
464	CHNCH₂	2H-Azirine
465	CHNHCH	1H-Azirine
466	H₂CCNH	Ethenimine
467	H₂CNCH	methyleneaminomethylene
468	HCCNH₂	Ethynamine
469	HCNCH₂⁺	2H-Azirine cation
470	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
471	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
472	NH₂CNH⁺	cyanamide, cn protonated
473	NH₃CN⁺	cyanamide, amine protonated
474	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
475	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
476	CH₃CH₂NH₂	Ethylamine
477	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
478	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
479	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
480	Li₂O	dilithium oxide	¹Σ_g	D_∞h
481	Na₂O	disodium monoxide	¹Σ_g	Linear
482	Na₂O	disodium monoxide	¹A₁	C_2v
483	Na₂S	Sodium sulfide
484	Na₂S	Sodium sulfide
485	LiO₂	Lithium dioxide
486	NaO₂	Sodium superoxide
487	NCO	isocyanato radical	²Π	C_∞v
488	N₂O	Nitrous oxide	¹Σ	C_∞v
489	N₂O^-	Nitrous oxide anion	²A^'	C_s
490	CO₂	Carbon dioxide	¹Σ_g	D_∞h
491	OCS	Carbonyl sulfide	¹Σ	C_∞v
492	CS₂	Carbon disulfide	¹Σ_g	D_∞h
493	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
494	OCSe	Carbonyl selenide	¹Σ	C_∞v
495	SCSe	Carbon sulfide selenide
496	SCTe	Carbon sulfide Telluride
497	NO₂	Nitrogen dioxide	²A₁	C_2v
498	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
499	NSO	sulfinyl amidogen
500	SNO	Nitrogen oxide sulfide

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

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

BH₄

borohydride

²B₂

C_2v

BH₄

borohydride

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

CH₄^-

Methane anion

²A₁

C_3v

SiH₂D₂

silane-d2

SiH₄

Silane

¹A₁

T_d

GeH₄

Germane

¹A₁

T_d

SnH₄

Stannane

SiH₅⁺

Silane, protonated

Nitrogen atom

⁴S

K_h

Phosphorus atom

⁴S

K_h

V⁺

Vanadium atom cation

⁵D

K_h

Arsenic atomic

⁴S

K_h

As^-

Arsenic anion

³P

K_h

As⁺

Arsenic cation

³P

K_h

Antimony atom

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

SbH

Antimony monohydride

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

NH₃

Ammonia

¹A₁

C_3v

NH₃^-

Ammonia anion

²A₁

C_3v

PH₃

Phosphine

¹A₁

C_3v

PH₃⁺

Phosphine cation

²A₁

C_3v

AsH₃

Arsine

¹A₁

C_3v

AsH₃⁺

Arsine cation

²A₁

C_3v

SbH₃

Stibine

AsH₄⁺

Arsonium

NH₄

Ammonium radical

NH₄⁺

ammonium cation

¹A₁

T_d

PH₄

Phosphoranyl radical

PH₄⁺

phosphonium cation

Oxygen atom

³S

K_h

Sulfur atom

³P

K_h

Sulfur atom

S^-

Sulfur atom anion

²P

K_h

S⁺

Sulfur atom cation

⁴S

K_h

Selenium atom

³P

K_h

Se^-

Selenium atom anion

²P

K_h

Se⁺

Selenium atom cation

⁴S

K_h

Tellurium atom

Te⁺

Tellurium atom cation

Hydroxyl radical

²Π

C_∞v

OH^-

hydroxide anion

¹Σ

C_∞v

OH⁺

hydoxyl cation

³Σ

C_∞v

HS^-

mercapto anion

¹Σ

C_∞v

100

HS⁺

sulfur monohydride cation

³Σ

C_∞v

101

CrH

Chromium hydride

⁶Σ

C_∞v

102

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

103

HSe

Selenium monohydride

²Π

C_∞v

104

HSe^-

selenium monohydride anion

¹Σ

C_∞v

105

HSe⁺

selenium monohydride cation

³Σ

C_∞v

106

TeH

Telluryl radical

107

H₂O

Water

¹A₁

C_2v

108

H₂O^-

water anion

²A₁

C_2v

109

H₂O^-

water anion

²A^'

C_s

110

H₂O⁺

water cation

²B₁

C_2v

111

HDO

Water-d1

¹A₁

C_2v

112

H₂S

Hydrogen sulfide

¹A₁

C_2v

113

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

114

H₂Se

Hydrogen selenide

¹A₁

C_2v

115

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

116

H₂Te

Hydrogen Telluride

117

H₃O⁺

hydronium cation

¹A₁

C_3v

118

H₃S⁺

Sulfonium cation

¹A₁

C_3v

119

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

120

Fluorine atom

²P

K_h

121

F^-

Fluorine atom anion

¹S

K_h

122

F⁺

Fluorine atom cation

³S

K_h

123

F⁺

Fluorine atom cation

¹D

K_h

124

Chlorine atom

²P

K_h

125

Cl^-

Chlorine atom anion

¹S

K_h

126

Cl⁺

Chlorine atom cation

³P

K_h

127

Cl⁺

Chlorine atom cation

¹D

K_h

128

Bromine atom

²P

K_h

129

Br^-

Bromine atom anion

¹S

K_h

130

Br⁺

Bromine atom cation

³P

K_h

131

I^-

Iodine atom anion

¹S

K_h

132

I⁺

Iodine atom cation

³P

K_h

133

Hydrogen fluoride

¹Σ

C_∞v

134

HF^-

hydrogen fluoride anion

²Σ

C_∞v

135

HF⁺

hydrogen fluoride cation

²Π

C_∞v

136

HCl

Hydrogen chloride

¹Σ

C_∞v

137

HCl^-

hydrogen chloride anion

²Σ

C_∞v

138

HCl⁺

hydrogen chloride cation

²Π

C_∞v

139

HBr

hydrogen bromide

¹Σ

C_∞v

140

HBr^-

hydrogen bromide anion

²Σ

C_∞v

141

HBr⁺

hydrogen bromide cation

²Π

C_∞v

142

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

143

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

144

Krypton atom

¹S

K_h

145

Kr⁺

Krypton cation

²P

K_h

146

Xenon atom

¹S

K_h

147

HeLi⁺

Helium Lithium cation

148

ArH⁺

Argon hydride cation

¹Σ

C_∞v

149

KrH⁺

Protonated Krypton

¹Σ

C_∞v

150

XeH⁺

Xenon, protonated

¹Σ

C_∞v

151

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

152

NaLi

lithium sodium

¹Σ

C_∞v

153

Na₂

Sodium diatomic

¹Σ_g

D_∞h

154

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

155

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

156

NaK⁺

Sodium Potassium diatomic cation

157

BeMg

Beryllium Magnesium

¹Σ

C_∞v

158

LiAl

Lithium Aluminum

159

NaAl

Sodium aluminum

¹Σ

C_∞v

160

BAl

Boron Aluminum

³Σ

C_∞v

161

BGa

Boron Gallium

³Σ

C_∞v

162

AlGa

Aluminum Gallium

³Σ

C_∞v

163

AlGa

Aluminum Gallium

¹Σ

C_∞v

164

HBBH

Diborane(2)

³Σ_G

D_∞h

165

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

166

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

167

B₂H₆

Diborane

¹A_g

D_2h

168

B₂H₆⁺

Diborane cation

169

CaC

Calcium monocarbide

170

BSi

Boron silicide

⁴Σ

C_∞v

171

BSi

Boron silicide

²Σ

C_∞v

172

GeC

Germanium monocarbide

¹Σ

C_∞v

173

SiGe

Silicon Germanium

174

C₂H

Ethynyl radical

²Σ

C_∞v

175

C₂H^-

Ethynyl anion

¹Σ

C_∞v

176

C₂H₂

Acetylene

¹Σ_g

D_∞h

177

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

178

C₂H₂⁺

acetylene cation

179

H₂CC^-

vinylidene anion

180

HCCH^-

acetylene anion

181

HCCH^-

acetylene anion

182

Si₂H₂

disilyne

183

Si₂H₂

disilyne

184

Si₂H₂

disilyne

185

Si₂H₂

disilyne

186

CH₃Li

methyl lithium

¹A₁

C_3v

187

CH₂BH

methyleneborane

¹A₁

C_2v

188

C₂H₃

vinyl

²A^'

C_s

189

C₂H₃^-

vinyl anion

¹A^'

C_s

190

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

191

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

192

C₂H₄

Ethylene

¹A_g

D_2h

193

C₂H₄⁺

Ethylene cation

²B₃

D₂

194

Si₂H₄

Disilene

195

Si₂H₄

Disilene

196

Si₂H₄

Disilene

197

CH₃BH₂

methylborane

¹A^'

C_s

198

C₂H₅

Ethyl radical

²A^'

C_s

199

C₂H₆

Ethane

¹A_1g

D_3d

200

Si₂H₆

disilane

¹E_u

D_3d

201

LiN

Lithium Nitride

³Σ

C_∞v

202

LiP

Lithium monophosphide

203

LiP

Lithium monophosphide

204

MgN

Magnesium Nitride

205

MgN

Magnesium Nitride

206

Boron monophosphide

³Π

C_∞v

207

Boron monophosphide

¹Σ

C_∞v

208

GaP

Gallium monophosphide

³Σ

C_∞v

209

GaP

Gallium monophosphide

¹Σ

C_∞v

210

GaAs

Gallium arsenide

³Π

211

GaAs

Gallium arsenide

¹Σ

212

Cyano radical

²Σ

C_∞v

213

SiP

Silicon monophosphide

²Π

C_∞v

214

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

215

N₂

Nitrogen diatomic

216

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

217

Phosphorus mononitride

¹Σ

C_∞v

218

HCN

Hydrogen cyanide

¹Σ

C_∞v

219

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

220

HNC⁺

hydrogen isocyanide cation

221

HCP⁺

Phosphaethyne cation

222

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

223

LiNH₂

lithium amide

224

HBNH

Boranimine

¹Σ

C_∞v

225

H₂NN

Isodiazene

226

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

227

CH₂NH

Methanimine

¹A^'

C_s

228

CH₂NH⁺

Methanimine cation

229

CHNH₂

aminomethylene

230

CHNH₂⁺

Aminocarbene cation

231

BH₂NH₂

Boranamine

232

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

233

N₂H₄

Hydrazine

¹A

C₂

234

CH₃NH₂

methyl amine

¹A^'

C_s

235

SiH₃NH₂

Silane, amino

236

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

237

BH₃PH₃

borane phosphine

238

BH₃NH₃

borane ammonia

¹A₁

C_3v

239

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

240

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

241

N₂H₇⁺

ammonia ammonium dimer

242

LiSe

Lithium monoselenide

243

CaO

Calcium monoxide

¹Σ

C_∞v

244

CaS

Calcium sulfide

¹Σ

C_∞v

245

boron monoxide

²Σ

C_∞v

246

GaO

Gallium monoxide

²Σ

C_∞v

247

GaS

Gallium monosulfide

248

Carbon monoxide

¹Σ

C_∞v

249

CO^-

carbon monoxide anion

²Π

C_∞v

250

CO⁺

carbon monoxide cation

²Σ

C_∞v

251

SiO

Silicon monoxide

¹Σ

C_∞v

252

SiS

silicon monosulfide

¹Σ

C_∞v

253

CSe

Carbon monoselenide

¹Σ

C_∞v

254

GeO

Germanium monoxide

¹Σ

C_∞v

255

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

256

GeS

Germanium monosulfide

¹Σ

C_∞v

257

SiSe

Silicon Monoselenide

258

SiSe⁺

Silicon Monoselenide cation

259

GeSe

Germanium monoselenide

260

Nitric oxide

²Π

C_∞v

261

NO^-

nitric oxide anion

³Σ

C_∞v

262

NO⁺

nitric oxide cation

¹Σ

C_∞v

263

Mononitrogen monosulfide

²Π

C_∞v

264

Phosphorus monoxide

²Π

C_∞v

265

phosphorus sulfide

²Σ

C_∞v

266

NSe

Nitrogen monoselenide

²Π

C_∞v

267

AsS

Arsenic monosulfide

²Π

C_∞v

268

PSe

Phosphorus monoselenide

²Π

C_∞v

269

AsSe

Arsenic monoselenide

²Π

C_∞v

270

O₂

Oxygen diatomic

³Σ_g

D_∞h

271

O₂^-

oxygen diatomic anion

²Π

D_∞h

272

O₂^--

dioxygen dianion

273

Sulfur monoxide

³Σ

C_∞v

274

Sulfur monoxide

¹Σ

C_∞v

275

SO⁺

sulfur monoxide cation

²Π

C_∞v

276

S₂

Sulfur diatomic

³Σ_g

D_∞h

277

SeO

Selenium monoxide

³Σ

C_∞v

278

TeO

Tellurium monoxide

279

Se₂

Selenium diatomic

³Σ_g

D_∞h

280

Te₂

Tellurium diatomic

281

LiOH

lithium hydroxide

¹Σ

C_∞v

282

KOH

Potassium hydroxide

¹Σ

C_∞v

283

BeOH

beryllium monohydroxide

²A^'

C_s

284

HBO

Boron hydride oxide

¹Σ

C_∞v

285

HBS

hydrogen boron sulfide

¹Σ

C_∞v

286

COH

Hydroxymethylidyne

287

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

288

HCO

Formyl radical

²A^'

C_s

289

HCO^-

formyl anion

¹A^'

C_s

290

HCO⁺

Formyl cation

¹Σ

C_∞v

291

HNO

Nitrosyl hydride

¹A^'

C_s

292

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

293

NOH

Hydroxyimidogen

³A^"

C_s

294

NOH⁺

O-protonated nitric oxide

²A^'

C_s

295

HO₂⁺

Hydroperoxy cation

³A^"

C_s

296

HSO⁺

Sulfur Monoxide, S-protonated

297

SOH

Sulfur Hydroxide

298

SOH⁺

Sulfur Monoxide, protonated

299

H₂CO

Formaldehyde

¹A₁

C_2v

300

H₂CO^-

formaldehyde anion

²A^'

C_s

301

H₂CO^-

formaldehyde anion

302

H₂CO⁺

formaldehyde cation

²B₂

C_2v

303

H₂CS

Thioformaldehyde

¹A₁

C_2v

304

H₂CS^-

thioformaldehyde anion

305

H₂CS^-

thioformaldehyde anion

306

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

307

H₂CSe

Selenoformaldehyde

308

H₂NO

nitroxide

²B₁

C_2v

309

H₂NO

nitroxide

²A^'

C_s

310

H₂O₂

Hydrogen peroxide

¹A

C₂

311

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

312

H₂OO

water oxide

313

HOSH

hydrogen thioperoxide

314

H₂S₂

Disulfane

¹A

C₂

315

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

316

H₂Se₂

hydrogen diselenide

317

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

318

CH₃O^-

methoxy anion

¹A₁

C_3v

319

CH₃O⁺

Methoxy cation

³A₁

C_3v

320

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

321

NH₂OH

hydroxylamine

¹A^'

C_s

322

NH₂OH⁺

Hydroxylamine cation

323

NH₂SH

Thiohydroxylamine

324

NH₂SH

Thiohydroxylamine

325

NH₃S

sulfidoazane

326

CH₃OH

Methyl alcohol

¹A^'

C_s

327

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

328

CH₃SH

Methanethiol

¹A^'

C_s

329

CH₃SH⁺

Methanethiol cation

²A^"

C_s

330

SiH₃OH

silanol

331

NH₂OH₂⁺

protonated hydroxylamine

332

NH₃OH⁺

N-protonated hydroxylamine

333

H₂OH₂O

water dimer

¹A^'

C_s

334

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

335

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

336

LiF

lithium fluoride

¹Σ

C_∞v

337

LiCl

lithium chloride

¹Σ

C_∞v

338

NaF⁺

sodium fluoride cation

²Σ

C_∞v

339

LiBr

Lithium Bromide

¹Σ

C_∞v

340

LiI

Lithium Iodide

341

NaI

Sodium Iodide

342

LiF⁺

lithium fluoride cation

²Π

C_∞v

343

TiCl

Titanium Monochloride

⁴Σ

C_∞v

344

ZnF

Zinc monofluoride

²Σ

C_∞v

345

CaBr

Calcium monobromide

346

Boron monofluoride

¹Σ

C_∞v

347

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

348

GaF

Gallium monofluoride

¹Σ

C_∞v

349

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

350

AlBr

Aluminum monobromide

351

GaCl

Gallium monochloride

¹Σ_G

C_∞v

352

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

353

AlI

Aluminum monoiodide

354

GaBr

Gallium monobromide

355

Fluoromethylidyne

²Π

C_∞v

356

SiF

silicon monofluoride

²Π

C_∞v

357

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

358

SiCl

Clorosilylidyne

²Π

C_∞v

359

CBr

Carbon monobromide

²Π

C_∞v

360

GeF

Germanium monofluoride

²Π

C_∞v

361

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

362

GeCl

Germanium monochloride

²Π

C_∞v

363

GeCl⁺

Germanium monochloride cation

364

SiBr

Silicon monobromide

²Π

C_∞v

365

SiBr⁺

Silicon monobromide cation

366

NCl

nitrogen monochloride

³Σ

C_∞v

367

AsCl

Arsenic monochloride

³Σ

C_∞v

368

PBr

Phosphorus monobromide

369

Oxygen monofluoride

²Π

C_∞v

370

ClO

Monochlorine monoxide

²Π

C_∞v

371

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

372

Monosulfur monofluoride

²Π

C_∞v

373

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

374

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

375

BrO

Bromine monoxide

²Π

C_∞v

376

BrO⁺

Bromine monoxide cation

377

SBr

Sulfur monobromide radical

378

SBr⁺

Sulfur monobromide cation

379

SeCl

Selenium monochloride

²Π

C_∞v

380

Iodine monoxide

381

SeBr

Selenium monobromide

382

BrCl

Bromine monochloride

¹Σ

C_∞v

383

F₂

Fluorine diatomic

¹Σ_g

D_∞h

384

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

385

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

386

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

387

ClF⁺

clorine monofluoride cation

²Π

C_∞v

388

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

389

BrF

Bromine monofluoride

¹Σ

C_∞v

390

Br₂

Bromine diatomic

¹Σ_g

D_∞h

391

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

392

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

393

HCF

Fluoromethylene

¹A^'

C_s

394

HCF

Fluoromethylene

³A^"

C_s

395

HSiF

fluorosilylene

396

HSiCl

Chlorosilylene

397

HSiBr

monobromosilylene

398

HOF

Hypofluorous acid

¹A^'

C_s

399

HOCl

hypochlorous acid

¹A^'

C_s

400

HOCl⁺

hypochlorous acid cation

401

HOI

Hypoiodous acid

402

F₂H⁺

Fluorine, protonated

¹A^'

C_s

403

ClFH⁺

Chlorine fluoride, F-protonated

404

FClH⁺

Chlorine fluoride, Cl-protonated

405

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

406

CH₂Br

bromomethyl radical

407

CH₂F

fluoromethyl radical

²A

C_s

408

CH₂F⁺

fluoromethyl cation

409

CH₂Cl⁺

chloromethyl cation

410

CH₂Cl

chloromethyl radical

²A^'

C_s

411

CH₂Cl

chloromethyl radical

²B₁

C_2v

412

NH₂Cl

chloramine

¹A^'

C_s

413

CH₃F⁺

methyl fluoride cation

414

CH₃F

Methyl fluoride

¹A₁

C_3v

415

CH₃Cl

Methyl chloride

¹A₁

C_3v

416

CH₃Cl⁺

Methyl chloride cation

417

SiH₃F

monofluorosilane

¹A₁

C_3v

418

SiH₃Cl

chlorosilane

¹A₁

C₁

419

CH₃Br

methyl bromide

¹A₁

C_3v

420

GeH₃F

monofluorogermane

421

GeH₃Cl

monochlorogermane

422

SiH₃Br

bromosilane

¹A₁

C_3v

423

SiH₃I

Silyl Iodide

424

NH₃Cl⁺

protonated monochloroammonia

425

CH₃ClH⁺

methyl chloride, protonated

426

NH₄Cl

Ammonium chloride

427

LiNe⁺

Lithium Neon cation

428

Ar₂

Argon diatomic

¹S_g

D_∞h

429

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

430

C₃

carbon trimer

¹Σ_g

D_∞h

431

C₃

carbon trimer

¹A₁

C_2v

432

SiC₂

Silicon dicarbide

433

C₃H₄

cyclopropene

¹A₁

C_2v

434

CH₂CCH₂

allene

¹A₁

D_2d

435

CH₃CCH

propyne

¹A^'

C_3v

436

C₃H₆

Cyclopropane

¹A₁^'

D_3h

437

CH₂CHCH₃

Propene

¹A^'

C_s

438

C₃H₇

n-Propyl radical

²A^"

C₁

439

C₃H₇⁺

cyclopropane, protonated

440

CH₃CHCH₃

Isopropyl radical

²A

C₂

441

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

442

C₃H₈

Propane

¹A₁

C_2v

443

Si₃H₈

trisilane

444

LiCN

lithium cyanide

¹Σ

C*V LiCN

445

KCN

Potassium cyanide

¹Σ

C_∞v

446

KCN

Potassium cyanide

¹Σ

C_∞v

447

KCN

Potassium cyanide

¹A^'

C_s

448

ZnCN

Zinc monocyanide

²Σ

C_∞v

449

ZnNC

Zinc isocyanide

²Σ

C_∞v

450

AlCN

Aluminum monocyanide

451

AlNC

Aluminum isocyanide

452

CNN

Diazocarbene

453

N₃

azide radical

²Π_g

D_∞h

454

N₃⁺

azide cation

³Σ_g

D_∞h

455

N₃⁺

azide cation

³Σ

C_∞v

456

HN₃

hydrogen azide

¹A^'

C_s

457

HN₃⁺

Hydrazoic acid cation

458

HNCNH

diiminomethane

¹A

C₂

459

HNNNH⁺

1,2-Triazadienium

460

NH₂NN⁺

hydrazoic acid, protonated

461

CH₃CN

Acetonitrile

¹A₁

C_3v

462

CH₃CN^-

acetonitrile anion

²E

C_3v

463

CH₃CN^-

acetonitrile anion

²A^'

C_s

464

CHNCH₂

2H-Azirine

465

CHNHCH

1H-Azirine

466

H₂CCNH

Ethenimine

467

H₂CNCH

methyleneaminomethylene

468

HCCNH₂

Ethynamine

469

HCNCH₂⁺

2H-Azirine cation

470

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

471

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

472

NH₂CNH⁺

cyanamide, cn protonated

473

NH₃CN⁺

cyanamide, amine protonated

474

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

475

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

476

CH₃CH₂NH₂

Ethylamine

477

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

478

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

479

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

480

Li₂O

dilithium oxide

¹Σ_g

D_∞h

481

Na₂O

disodium monoxide

¹Σ_g

Linear

482

Na₂O

disodium monoxide

¹A₁

C_2v

483

Na₂S

Sodium sulfide

484

Na₂S

Sodium sulfide

485

LiO₂

Lithium dioxide

486

NaO₂

Sodium superoxide

487

NCO

isocyanato radical

²Π

C_∞v

488

N₂O

Nitrous oxide

¹Σ

C_∞v

489

N₂O^-

Nitrous oxide anion

²A^'

C_s

490

CO₂

Carbon dioxide

¹Σ_g

D_∞h

491

OCS

Carbonyl sulfide

¹Σ

C_∞v

492

CS₂

Carbon disulfide

¹Σ_g

D_∞h

493

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

494

OCSe

Carbonyl selenide

¹Σ

C_∞v

495

SCSe

Carbon sulfide selenide

496

SCTe

Carbon sulfide Telluride

497

NO₂

Nitrogen dioxide

²A₁

C_2v

498

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

499

NSO

sulfinyl amidogen

500

SNO

Nitrogen oxide sulfide

501

O₃

Ozone

¹A₁

C_s

502

SO₂

Sulfur dioxide

¹A₁

C_2v

503

SSO

Disulfur monoxide

¹A^'

C_s

504

S₃

Sulfur trimer

¹A₁

C_2v

505

S₃

Sulfur trimer

506

SeO₂

Selenium dioxide

¹A₁

C_2v

507

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

508

TeO₂

Tellurium Dioxide

509

HCCO

ketenyl radical

²Π

C_∞v

510

HCCO

ketenyl radical

²A^"

C_s

511

HCNO

fulminic acid

¹Σ

C_∞v

512

HNCS

Isothiocyanic acid

513

HSCN

thiocyanic acid

¹A^'

C_s

514

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

515

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

516

HOCO

Hydrocarboxyl radical

¹A^'

cis

517

HOCO

Hydrocarboxyl radical

¹A^'

trans

518

O₃H⁺

protonated ozone

¹A^'

C_s

519

O₃H⁺

protonated ozone

520

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

521

C₂H₂O

Oxirene

¹A₁

C_2v

522

CH₂CO

Ketene

¹A₁

C_2v

523

CH₂CS

Thioketene

524

Be(OH)₂

Beryllium hydroxide

525

Be(OH)₂

Beryllium hydroxide

526

Be(OH)₂

Beryllium hydroxide

527

H₂COO

Dioxymethyl radical

²A^'

C_s

528

H₂COO⁺

dioxymethyl cation

²A^'

C_s

529

HCOOH

Formic acid

¹A^'

C_s

530

HCOOH

Formic acid

531

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

532

BH₃CO

Borane carbonyl

¹A₁

C_3v

533

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

534

CH₂COH⁺

ketene, protonated

535

CH₂NOH

formaldoxime

¹A^'

C_s

536

CH₃NO

nitrosomethane

¹A^'

C_s

537

CNOH₃

1,2-oxaziridine

¹A

C₁

538

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

539

CHSNH₂

thioformamide

540

NHCHSH

Methanimidothioic acid

541

C₂H₄O

Ethylene oxide

¹A₁

C_2v

542

C₂H₄O⁺

ethylene oxide cation

543

CH₃CHO

Acetaldehyde

¹A^'

C_s

544

CH₃CHO⁺

acetaldehyde cation

545

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

546

C₂H₄S

Thiirane

¹A₁

C_2v

547

CH₂CHSH

Ethenethiol

548

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

549

NH₂CHOH⁺

Formamide, O-protonated

550

CH₃SSH

Hydrogen methyl disulfide

551

HSCH₂SH

Methanedithiol

552

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

553

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

554

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

555

NH₂CH₂OH

aminomethanol

556

CH₃CH₂OH

Ethanol

¹A^'

C_s

557

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

558

CH₃CH₂SH

ethanethiol

¹A^'

C_s

559

CH₃CH₂SH

ethanethiol

¹A

C₁

560

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

561

CH₃SCH₃⁺

dimethyl sulfide cation

562

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

563

CNF

iso cyanogen fluoride

¹Σ

C_∞v

564

BrCN

Cyanogen bromide

¹Σ

C_∞v

565

ICN

Cyanogen iodide

¹Σ

C_∞v

566

FBO

Boron monofluoride monoxide

567

BeBr₂

Beryllium bromide

568

CaBr₂

Calcium dibromide

569

BF₂

Boron difluoride radical

²A₁

C_2v

570

FNO

Nitrosyl fluoride

¹A^'

C_s

571

ClNO

Nitrosyl chloride

¹A^'

C_s

572

FNS

Thionitrosyl fluoride

¹A^'

C_s

573

FSN

Thiazyl fluoride

¹A^'

C_s

574

OPCl

Phosphorus oxychloride

575

INO

Nitrosyl iodide

¹A^'

C_s

576

CF₂

Difluoromethylene

¹A₁

D_∞h

577

CFCl

chlorofluoromethylene

¹A^'

C_s

578

SiF₂

Silicon difluoride

¹A₁

C_2v

579

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

580

GeCl₂

Germanium dichloride

¹A₁

C_2v

581

CBr₂

dibromomethylene

¹A₁

C_2v

582

CBr₂

dibromomethylene

³B₁

C_2v

583

FOO⁺

Fluorine dioxide cation

584

OClO

Chlorine dioxide

²B₁

D_∞h

585

OClO^-

Chlorine dioxide anion

¹A^'

C_s

586

ClSO

Sulfur chloride oxide

²A^"

C_s

587

BrOO

Bromine dioxide

588

OBrO

Bromine dioxide radical

²B₁

C_2v

589

PF₂

Phosphorus difluoride

590

PF₂⁺

Phosphorus difluoride cation

591

FClO

chlorosyl fluoride

¹A^'

C_s

592

ClOF

Chlorine hypofluorite

¹A^'

C_s

593

SF₂

sulfur difluoride

¹A₁

C_2v

594

SeF₂

Selenium difluoride

595

SeCl₂

Selenium Dichloride

596

SBr₂

Sulfur dibromide

597

SeBr₂

Selenium dibromide

598

Br₃^-

tribromide anion

599

I₃^-

triiodide

600

SFCl

Sulfur chloride fluoride

601

HCCF

Fluoroacetylene

¹Σ

C_∞v

602

HCCBr

bromoacetylene

¹Σ

C_∞v

603

CHCl₂

dichloromethyl radical

²B₁

C_2v

604

CHCl₂

dichloromethyl radical

²A^'

C_s

605

CHF₂

difluoromethyl radical

²A

C_s

606

CHF₂⁺

difluoromethyl cation

607

CHFCl

Chlorofluoromethyl radical

608

CHFCl⁺

Chlorofluoromethyl cation

609

CHCl₂⁺

dichloromethyl cation

610

CHBr₂

dibromomethyl radical

611

NHF₂

difluoramine

612

NHCl₂

dichloroamine

613

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

614

SiH₂F₂

difluorosilane

615

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

616

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

617

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

618

CH₂FI

fluoroiodomethane

619

CH₂Br₂

dibromomethane

¹A₁

C_2v

620

CH₂ClI

chloroiodomethane

621

CH₂BrI

bromoiodomethane

622

CH₂I₂

Diiodomethane

623

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

624

CH₃MgBr

Methyl Magnesium Bromide

625

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

626

C₂H₃I

Vinyl iodide

627

CH₂FOH

fluoromethanol

628

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

629

CHClCH₃

1-chloroethyl radical

²A

C₁

630

C₂H₅Br

Ethyl bromide

¹A^'

C_s

631

C₂H₅I

Ethyl iodide

632

XeF₂

Xenon difluoride

633

C₄

Carbon tetramer

³Σ_g

D_∞h

634

C₄

Carbon tetramer

635

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

636

C₄H₄

Tetrahedrane

637

C₄H₆

1-Methylcyclopropene

¹A

C₁

638

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

639

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

640

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

641

C₂N₂

Cyanogen

¹Σ_g

D_∞h

642

As₄

Arsenic tetramer

¹A₁

T_d

643

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

644

H₂CNCN

cyanamide, methylene

645

HNCCNH

Ethenediimine

646

CH₃N₃

methyl azide

¹A^'

C_s

647

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

648

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

649

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

650

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

651

C₂H₅CN

ethyl cyanide

¹A^'

C_s

652

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

653

H₂NCHCHNH₂

diaminoethylene

654

CH₇N₃

triaminomethane

655

C₄H₈

cyclobutane

¹A₁

D_2d

656

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

657

N(SiH₃)₃

trisilylamine

658

(CH₃)₃NH⁺

protonated trimethyl amine

659

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

660

K₂O₂

dipotassium dioxide

661

C₃O

Tricarbon monoxide

¹Σ

C_∞v

662

ONNO

NO dimer

¹A_g

trans C2H

663

ONNO

NO dimer

¹A₁

cis C2V

664

S₂N₂

Disulfur dinitride

¹A_G

D_2h

665

CS₃^--

Carbonotrithioate

666

NO₃^-

nitrate anion

¹A₁^'

D_3h

667

SO₃

Sulfur trioxide

¹A₁^'

D_3h

668

SO₃^--

Sulfate dianion

669

S₄

Sulfur tetramer

670

S₄

Sulfur tetramer

671

S₄

Sulfur tetramer

672

TeO₃

Tellurium trioxide

673

HNO₃

Nitric acid

¹A^'

C_s

674

NH₂NO₂

nitramide

¹A^'

C_s

675

C₃H₂O

Propadienal

676

C₃H₂O

Propadienal

677

C₂H₂O₂

Ethanedial

¹A_g

C_2h

678

C₂H₃NO

Nitrosoethylene

679

CH₃NCO

methylisocyante

680

HOCH₂CN

cyanomethanol

681

CH₃NO₂

Methane, nitro-

¹A^'

C_s

682

H₃AlO₃

Aluminum hydroxide

683

CH₂CHCHO

Acrolein

¹A^'

C_s

684

CH₂CHCHO

Acrolein

685

NH₂CONH₂

Urea

¹A₁

C_2v

686

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

687

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

688

CH₂C(OH)NH₂

1-amino vinyl alchohol

689

CH₃C(OH)=NH

Ethaninidic acid

690

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

691

HCONHCH₃

N-methylformamide

¹A^'

CS cis

692

HCONHCH₃

N-methylformamide

¹A^'

CS trans

693

CH₃CSNH₂

Ethanethioamide

694

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

695

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

696

C₃H₅OH

Cyclopropanol

¹A

C₁

697

C₃H₆O

Acetone enol

¹A^'

C_s

698

CH₃CH₂CHO

Propanal

¹A^'

C_s

699

CH₃COCH₃

Acetone

¹A₁

C_2v

700

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

701

C₃H₇OH

1-Propanol

702

Li₂F₂

Lithium fluoride dimer

703

FNO₂

Nitryl fluoride

¹A₁

C_2v

704

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

705

ClONO

chlorine nitrite

¹A^'

CS cis

706

CF₂O

Carbonic difluoride

¹A₁

C_2v

707

CF₂O⁺

Carbonic difluoride cation

708

BF₃⁺

boron trifluoride cation

709

BClF₂

Chlorodifluoroborane

710

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

711

BCl₃⁺

Boron Trichloride cation

712

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

713

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

714

CF₂Cl

difluorochloromethyl radical

715

SiF₃

Silicon trifluoride radical

²A₁

C_3v

716

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

717

CFCl₂

dichlorofluoromethyl radical

718

CBr₃

tribromomethyl radical

719

ClO₂F

Chloryl fluoride

¹A^'

C_s

720

ClOOCl

Dichlorine dioxide

¹A

C₂

721

SSCl₂

Thiothionyl chloride

722

NF₃

Nitrogen trifluoride

¹A₁

C_3v

723

NCl₃

nitrogen trichloride

¹A₁

C_3v

724

SbF₃

Antimony Trifluoride

725

AsCl₃

Arsenous trichloride

¹A₁

C_3v

726

SbCl₃

Antimony Trichloride

727

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

728

NI₃

Nitrogen triiodide

729

PI₃

Phosphorus triiodide

730

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

731

ClF₃

Chlorine trifluoride

¹A₁

C_2v

732

IF₃

iodone trifluoride

733

HClO₃

Chloric Acid

¹A^'

C_s

734

HClO₃

Chloric Acid

¹A

C₁

735

CHF₃

Methane, trifluoro-

¹A₁

C_3v

736

SiHF₃

trifluorosilane

737

CHCl₃

Chloroform

¹A₁

C_3v

738

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

739

CHFClBr

fluorochlorobromomethane

¹A

C₁

740

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

741

CHF₂I

difluoroiodomethane

742

CHBr₂F

dibromofluoromethane

743

CHFClI

fluorochloroiodomethane

744

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

745

AsF₃H⁺

Arsenic trifluoride, protonated

746

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

747

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

748

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

749

CHBrCHBr

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

750

CHBrCHBr

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

751

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

752

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

753

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

754

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

755

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

756

CH₂BrCH₂Cl

1-bromo-2-chloroethane

757

CH₂BrCH₂Cl

1-bromo-2-chloroethane

758

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

759

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

760

CH₂CHCH₂F

Allyl Fluoride

761

CH₂CHCH₂F

Allyl Fluoride

762

CH₃CHCHF

trans-1-Fluoro-1-propene

763

CH₂FCH₂OH

2-fluoroethanol

764

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

765

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

766

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

767

CH₂FCH₂CH₃

1-Fluoropropane

768

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

769

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

770

B₅H₉

pentaborane9

771

C₅H₄

pentatetraene

772

C₅H₆

Propellane

¹A₁

D_3h

773

C₅H₈

Bicyclo[1.1.1]pentane

774

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

775

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

776

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

777

C₄H₅N

Pyrrole

¹A₁

C_2v

778

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

779

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

780

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

781

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

782

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

783

B₂O₃

diboron trioxide

784

B₂O₃

diboron trioxide

785

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

786

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

787

CHOOCHO

diformyl ether

788

C₃H₃NO

Isoxazole

¹A^'

C_s

789

C₃H₃NS

Thiazole

790

C₄H₄O

Furan

¹A₁

C₂

791

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

792

C₄H₄Se

selenophene

793

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

794

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

795

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

796

CH₂CHSCHCH₂

Divinyl sulfide

797

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

798

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

799

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

800

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

801

C₄H₁₀O

Methyl propyl ether

¹A

C₁

802

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

803

C₄H₉SH

1-Butanethiol

804

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

805

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

806

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

807

GeF₄

Germanium tetrafluoride

¹A₁

T_d

808

CCl₄

Carbon tetrachloride

¹A₁

T_d

809

CBrCl₂F

bromodichlorofluoromethane

810

CBr₂ClF

dibromochlorofluoromethane

811

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

812

CCl₃I

trichloroiodomethane

813

CFBr₃

fluorotribromomethane

¹A₁

C_3v

814

CFClBrI

fluorochlorobromoiodomethane

815

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

816

CF₂I₂

difluorodiiodomethane

817

CBr₄

Carbon tetrabromide

¹A₁

T_d

818

CCl₂I₂

dichlorodiiodomethane

819

SiBr₄

Silicon tetrabromide

¹A₁

T_d

820

GeBr₄

Germanium tetrabromide

821

CI₄

tetraiodomethane

822

SiI₄

silicon tetraiodide

823

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

824

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

825

SeF₄

Selenium tetrafluoride

826

SCl₄

Sulfur tetrachloride

827

CH₂ClCCCl

1,3-dichloropropyne

828

CHCl₂CCH

3,3-dichloropropyne

829

CHCl₂CHO

dichloroacetaldehyde

830

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

831

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

832

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

833

CH₂FCH₂CH₂F

1,3-difluoropropane

834

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

835

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

836

XeF₄

Xenon tetrafluoride

837

C₂H₂N₂O

Furazan

838

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

839

C₆H₆

Prismane

840

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

841

C₆H₆

Benzene

¹A_1g

D_6h

842

C₆H₆

Benzvalene

¹A₁

C_2v

843

C₆H₆

Dewar Benzene

844

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

845

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

846

C₆H₁₀

3-Hexyne

¹A₁

C_2v

847

N₃P₃

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

848

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

849

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

850

C₃H₂O₃

vinylene carbonate

851

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

852

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

853

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

854

C₅H₆O

2H-Pyran

855

C₅H₆O

Pentadienal

856

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

857

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

858

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

859

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

860

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

861

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

862

C₄F₂

difluorobutadiyne

863

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

864

C₂ClF₃

Ethene, chlorotrifluoro-

865

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

866

CFClCClF

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

¹A_G

C_2h

867

CFClCFCl

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

¹A₁

C_2v

868

C₂Br₄

tetrabromoethene

869

SiF₅^-

silicon pentafluoride anion

870

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

871

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

872

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

873

IF₅

pentafluoroiodine

874

CHFClCHClF

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

¹A_G

C_i

875

CHFClCHFCl

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

¹A

C₂

876

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

877

CHCl₂CHCl₂

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

878

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

879

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

880

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

881

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

882

C₄H₈O₂

Butanoic acid

¹A

C₁

883

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

884

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

885

CH(CN)₃

tricyanomethane

886

HN=C=C(CN)₂

Dicyanoketenimine

887

C₅H₄O₂

furfural

¹A^'

OCCO cis

888

C₅H₄O₂

furfural

¹A^'

OCCO trans

889

C₇H₁₀

Norbornene

890

C₆H₁₂O

Oxepane

891

F₂CCCF₂

tetrafluoroallene

892

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

893

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

894

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

895

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

896

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

897

C₈H₈

cubane

¹A_1G

O_h

898

S₄N₄

Tetrasulfur tetranitride

899

C₆H₅CHO

benzaldehyde

¹A^'

C_s

900

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

901

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

902

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

903

C₆H₄Cl₂

1,4-dichlorobenzene

904

C₆H₅NO

nitrosobenzene

¹A^'

C_s

905

C₉H₂₀

Nonane

¹A₁

C_2v

906

C₃F₆

hexafluoropropene

907

C₈H₁₈O

1-Octanol

908

C₁₀H₈

naphthalene

¹A_g

D_2h

909

C₁₀H₁₀

bullvalene

910

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

911

C₁₂H₈

biphenylene

¹A_g

D_2h

912

S₂F₁₀

disulphur decafluoride

913

C₁₃H₁₀

Fluorene

914

C₁₄H₁₄

Bibenzyl

¹A

C₂

915

C₆H₅COC₆H₅

benzophenone

¹A

C₂

916

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 anion	bh-
59	BH⁺	boron monohydride cation	bh+
60	AlH	aluminum monohydride	alh
61	AlH^-	aluminum monohydride anion	alh-
62	AlH⁺	aluminum monohydride cation	alh+
63	ScH	Scandium monohydride	sch
64	BH₂	boron dihydride	bh2
65	BH₂^-	boron dihydride anion	bh2-
66	BH₂⁺	Boron dihydride cation	bh2+
67	AlH₂	aluminum dihydride	alh2
68	AlH₂^-	aluminum dihydride anion	alh2-
69	AlH₂⁺	aluminum dihydride cation	alh2+
70	BH₃	boron trihydride	bh3
71	BH₃^-	boron trihydride anion	bh3-
72	AlH₃⁺	aluminum trihydride cation	alh3+
73	ScH₃	Scandium trihydride	sch3
74	GaH₃	Gallium trihydride	gah3
75	AlH₄^-	Aluminum tetrahydride anion	alh4-
76	C^-	Carbon atom anion	c-
77	C⁺	Carbon atom cation	c+
78	Si	Silicon atom	si
79	Si⁺	Silicon atom cation	si+
80	Ti	Titanium atom	ti
81	Ti^-	Titanium atom anion	ti-
82	Ti⁺	Titanium atom cation	ti+
83	CH^-	methylidyne anion	ch-
84	CH⁺	Methylidyne cation	ch+
85	SiH^-	silicon monohydride anion	sih-
86	CH₂	Methylene	ch2
87	CH₂⁺	methylene cation	ch2+
88	SiH₂	silicon dihydride	sih2
89	SiH₂^-	silicon dihydride anion	sih2-
90	SiH₂⁺	silicon dihydride cation	sih2+
91	GeH₂^-	germylene anion	geh2-
92	CH₃^-	methyl anion	ch3-
93	CH₃⁺	methyl cation	ch3+
94	SiH₃^-	Silyl anion	sih3-
95	CD₄	methane-d4	cd4
96	CH₂D₂	methane-d2	ch2d2
97	CH₃D	methane-d	ch3d
98	CH₄⁺	Methane cation	ch4+
99	CHD₃	methane-d3	chd3
100	SiH₄⁺	Silane cation	sih4+
101	N^-	Nitrogen atom anion	n-
102	N⁺	Nitrogen atom cation	n+
103	P^-	Phosphorus atom anion	p-
104	P⁺	Phosphorus atom cation	p+
105	V	Vanadium atom	v
106	NH	Imidogen	nh
107	NH^-	Imidogen anion	nh-
108	NH⁺	imidogen cation	nh+
109	PH^-	phosphorus monohydride anion	ph-
110	PH⁺	phosphorus monohydride cation	ph+
111	AsH⁺	Arsenic monohydride cation	ash+
112	ND₂	Amidogen-d2	nd2
113	NH₂^-	amino anion	nh2-
114	PH₂	Phosphino radical	ph2
115	PH₂^-	Phosphino anion	ph2-
116	PH₂⁺	Phosphino cation	ph2+
117	AsH₂	Arsenic dihydride	ash2
118	AsH₂⁺	Arsenic dihydride cation	ash2+
119	ND₃	Ammonia-d3	nd3
120	NH₃⁺	ammonia cation	nh3+
121	O^-	Oxygen atom anion	o-
122	O⁺	Oxygen atom cation	o+
123	Cr	Chromium atom	cr
124	DO	Hydroxyl-d	od
125	DS	Mercapto-d	ds
126	HS	Mercapto radical	hs
127	D₂O	Deuterium oxide	d2o
128	D₂S	Hydrogen sulfide-d2	d2s
129	H₂S^-	Hydrogen sulfide anion	h2s-
130	Mn	Manganese atom	mn
131	I	Iodine atom	iodine
132	DF	Hydrofluoric acid-d	df
133	DCl	Hydrochloric acid-d	dcl
134	HI	Hydrogen iodide	hi
135	HI⁺	Hydrogen iodide cation	hi+
136	H₂F⁺	dihydrogen fluoride cation	h2f+
137	H₂I⁺	Iodonium	h2i+
138	Ne	Neon atom	ne
139	Ne^-	Neon atom anion	ne-
140	Ne⁺	Neon atom cation	ne+
141	Ar	Argon atom	ar
142	Ar^-	Argon atom anion	ar-
143	Ar⁺	Argon atom cation	ar+
144	Fe	Iron atom	fe
145	NeH	neon hydrogen	neh
146	NeH⁺	neon hydrogen cation	neh+
147	Co	Cobalt atom	cobalt
148	Ni	Nickel atom	ni
149	Li₂	Lithium diatomic	li2
150	Li₂^-	lithium diatomic anion	li2-
151	Li₂⁺	lithium diatomic cation	li2+
152	NaLi^-	lithium sodium anion	lina-
153	NaLi⁺	lithium sodium cation	lina+
154	LiK	Lithium Potassium	lik
155	NaK	Sodium Potassium	nak
156	K₂	Potassium diatomic	k2
157	Cu₂	Copper diatomic	cu2
158	LiBe	Lithium Beryllium	libe
159	LiMg	Lithium magnesium	limg
160	NaBe	Sodium Beryllium	nabe
161	NaMg	Sodium Magnesium	namg
162	Be₂	Beryllium diatomic	be2
163	Be₂^-	Beryllium diatomic anion	be2-
164	Be₂⁺	Beryllium diatomic cation	be2+
165	Mg₂	Magnesium diatomic	mg2
166	Mg₂^-	magnesium diatomic anion	mg2-
167	Mg₂⁺	magnesium diatomic cation	mg2+
168	Ca₂	Calcium diatomic	ca2
169	LiB	Lithium boride	lib
170	BeB	Beryllium monoboride	beb
171	B₂	Boron diatomic	b2
172	B₂^-	Boron diatomic anion	b2-
173	B₂⁺	Boron diatomic cation	b2+
174	Al₂	Aluminum diatomic	al2
175	Al₂^-	aluminum diatomic anion	al2-
176	Al₂⁺	aluminum diatomic cation	al2+
177	Ga₂	Gallium diatomic	ga2
178	LiBH₄	Lithium borohydride	libh4
179	Al₂H₆	dialane	al2h6
180	Ga₂H₆	digallane	ga2h6
181	LiC	Lithium Carbide	lic
182	BeC	Beryllium Carbide	bec
183	BC	boron monocarbide	bc
184	BC^-	boron monocarbide anion	bc-
185	BC⁺	boron monocarbide cation	bc+
186	AlC	Aluminum carbide	alc
187	C₂	Carbon diatomic	c2
188	C₂^-	carbon diatomic anion	c2-
189	C₂⁺	carbon diatomic cation	c2+
190	SiC	silicon monocarbide	sic
191	SiC^-	silicon monocarbide anion	sic-
192	SiC⁺	silicon monocarbide cation	sic+
193	Si₂	Silicon diatomic	si2
194	Si₂^-	silcon diatomic anion	si2-
195	Si₂⁺	silcon diatomic cation	si2+
196	Ge₂	Germanium diatomic	ge2
197	C₂H⁺	Ethynyl cation	c2h+
198	ZnCH₂	Zinc methylene	znch2
199	CCH₂	vinylidene	vinylidene
200	CuCH₃	monomethyl copper	cuch3
201	ZnCH₃	Zinc monomethyl	znch3
202	C₂H₄^-	Ethylene anion	c2h4-
203	CH₃CH	methylmethylene	ch3ch
204	CH₂SiH₂	silaethylene	ch2sih2
205	C₂H₅^-	Ethyl anion	c2h5-
206	C₂H₅⁺	Ethyl cation	c2h5+
207	C₂H₆⁺	ethane cation	c2h6+
208	CH₃SiH₃	methyl silane	ch3sih3
209	GeH₃CH₃	methyl germane	geh3ch3
210	C₂H₇⁺	Ethane, protonated	c2h7+
211	LiN⁺	Lithium Nitride cation	lin+
212	BeN	Beryllium mononitride	ben
213	BeN^-	Beryllium mononitride anion	ben-
214	BeN⁺	Beryllium mononitride cation	ben+
215	BN^-	boron nitride anion	bn-
216	AlN^-	aluminum mononitride anion	aln-
217	AlN⁺	aluminum mononitride cation	aln+
218	AlP	Aluminum monophosphide	alp
219	GaN	Gallium mononitride	gan
220	BN	boron nitride	bn
221	BN⁺	boron nitride cation	bn+
222	AlN	Aluminum nitride	aln
223	CN^-	cyanide anion	cn-
224	CN⁺	Cyano cation	cn+
225	CP	Carbon monophosphide	cp
226	CP^-	carbon monophosphide anion	cp-
227	CP⁺	carbon monophosphide cation	cp+
228	SiN	Silicon nitride	sin
229	SiN^-	silicon mononitride anion	sin-
230	SiN⁺	silicon mononitride cation	sin+
231	SiP^-	Silicon monophosphide anion	sip-
232	SiP⁺	Silicon monophosphide cation	sip+
233	TiN	Titanium mononitride	tin
234	N₂⁺	diatomic nitrogen cation	n2+
235	PN^-	phosphorus nitride anion	pn-
236	PN⁺	phosphorus nitride cation	pn+
237	P₂	Phosphorus diatomic	p2
238	P₂^-	phosphorus diatomic anion	p2-
239	P₂⁺	phosphorus diatomic cation	p2+
240	AsN	Arsenic mononitride	asn
241	AsP	Arsenic monophosphide	asp
242	SbN	Antimony nitride	sbn
243	As₂	Arsenic diatomic	as2
244	HNB	hydrogen nitrogen boron	hnb
245	HNC	hydrogen isocyanide	hnc
246	HCN^-	Hydrogen cyanide anion	hcn-
247	HCP	Phosphaethyne	hcp
248	NNH	Dinitrogen monohydride	nnh
249	HPO	Hydrogen phosphorus oxide	hpo
250	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
251	CNH₂	Aminomethylidyne radical	cnh2
252	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
253	H₂CN	Dihydrogen cyanide radical	h2cn
254	H₂CN⁺	hydrocyanonium cation	h2cn+
255	HCNH	methyleneazane	hcnh
256	HCNH⁺	N-protonated HCN	hcnh+
257	N₂H₂	(E)-diazene	n2h2
258	N₂H₂	(Z)-Diazene	n2h2z
259	CH₂PH	Phosphaethene	ch3p
260	N₂H₄⁺	hydrazine cation	n2h4+
261	P₂H₄	Diphosphine	p2h4
262	CH₃NH₂⁺	methyl amine cation	ch3nh2+
263	CH₃PH₂	Methyl phosphine	ch3ph2
264	CH₃NH₃⁺	protonated methylamine	ch3nh3+
265	NH₃NH₃	Ammonia Dimer	nh3nh3
266	LiO	lithium oxide	lio
267	LiO^-	lithium oxide anion	lio-
268	LiO⁺	lithium oxide cation	lio+
269	LiS	Lithium monosulfide	lis
270	LiS⁺	Lithium sulfide cation	lis+
271	NaO	sodium monoxide	nao
272	NaO^-	sodium oxide anion	nao-
273	NaO⁺	sodium oxide cation	nao+
274	KO	Potassium monoxide	ko
275	KO⁺	Potassium monoxide cation	ko+
276	NaS	Sodium sulfide	nas
277	CuO	Copper Monoxide	cuo
278	BeO	beryllium oxide	beo
279	BeO^-	Beryllium monoxide anion	beo-
280	BeO⁺	Beryllium monoxide cation	beo+
281	BeS	beryllium sulfide	bes
282	MgO	magnesium oxide	mgo
283	MgO^-	magnesium oxide anion	mgo-
284	MgO⁺	magnesium oxide cation	mgo+
285	MgS	magnesium sulfide	mgs
286	MgS^-	magnesium sulfide anion	mgs-
287	MgS⁺	magnesium sulfide cation	mgs+
288	ZnO	zinc monoxide	zno
289	ZnS	Zinc sulfide	zns
290	BeS^-	Beryllium monosulfide anion	bes-
291	BeS⁺	Beryllium monosulfide cation	bes+
292	BO^-	boron monoxide anion	bo-
293	AlO	Aluminum monoxide	alo
294	AlO^-	Aluminum monoxide anion	alo-
295	AlO⁺	aluminum monoxide cation	alo+
296	BS	boron sulfide	bs
297	BS^-	boron monosulfide anion	bs-
298	BS⁺	boron monosulfide cation	bs+
299	AlS	Aluminum sulfide	als
300	AlS^-	aluminum monosulfide anion	als-
301	AlS⁺	aluminum monosulfide cation	als+
302	ScO	Scandium monoxide	sco
303	BO⁺	boron monoxide cation	bo+
304	CS	carbon monosulfide	cs
305	CS^-	carbon monosulfide anion	cs-
306	CS⁺	carbon monosulfide cation	cs+
307	SiO^-	silicon monoxide anion	sio-
308	SiO⁺	silicon monoxide cation	sio+
309	SiS^-	silicon monosulfide anion	sis-
310	SiS⁺	silicon monosulfide cation	sis+
311	TiO	Titanium monoxide	tio
312	CSe^-	Carbon monoselenide anion	cse-
313	CSe⁺	Carbon monoselenide cation	cse+
314	NS^-	nitrogen sulfide anion	ns-
315	NS⁺	nitrogen sulfide cation	ns+
316	PO^-	phosphorus monoxide anion	po-
317	PO⁺	phosphorus monoxide cation	po+
318	PS^-	phosphorus monosulfide anion	ps-
319	PS⁺	phosphorus monosulfide cation	ps+
320	VO	Vanadium monoxide	vo
321	AsO	Arsenic monoxide	aso
322	O₂⁺	diatomic oxygen cation	o2+
323	SO^-	sulfur monoxide anion	so-
324	S₂^-	sulfur diatomic anion	s2-
325	S₂⁺	sulfur diatomic cation	s2+
326	SeO^-	selenium monoxide anion	seo-
327	SeO⁺	selenium monoxide cation	seo+
328	SeS	Selenium monosulfide	ses
329	SeS^-	selenium monosulfide anion	ses-
330	SeS⁺	selenium monosulfide cation	ses+
331	Se₂^-	selenium diatomic anion	se2-
332	Se₂⁺	selenium diatomic cation	se2+
333	NaOH	sodium hydroxide	naoh
334	MgOH	magnesium hydroxide	mgoh
335	CaOH	Calcium monohydroxide	caoh
336	HCS	Thioformyl radical	hcs
337	HCS^-	Thioformyl anion	hcs-
338	HCS⁺	Thioformyl cation	hcs+
339	HNO^-	Nitrosyl hydride anion	hno-
340	HNS	Sulfur imide	hns
341	HNS^-	Sulfur imide anion	hns-
342	HO₂	Hydroperoxy radical	ho2
343	HO₂^-	Hydroperoxy anion	ho2-
344	HS₂	Thiosulfeno radical	hs2
345	HOCH	hydroxycarbene	hoch
346	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
347	CH₂OH	Hydroxymethyl radical	ch2oh
348	CH₃O	Methoxy radical	ch3o
349	CH₃S	thiomethoxy	ch3s
350	NH₃O	Ammonia Oxide	nh3o
351	H₂POH	Phosphinous acid	h2poh
352	H₃PO	Phosphine oxide	h3po
353	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
354	CH₃OH^-	Methyl alcohol anion	ch3oh-
355	CH₃SeH	Methane selenol	ch3seh
356	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
357	H₂ONH₃	Water Ammonia Dimer	h2onh3
358	LiCl^-	lithium chloride anion	licl-
359	LiCl⁺	lithium chloride cation	licl+
360	NaF	sodium fluoride	naf
361	NaF^-	sodium fluoride anion	naf-
362	KF	Potassium Fluoride	kf
363	NaCl	Sodium Chloride	nacl
364	NaCl^-	sodium chloride anion	nacl-
365	NaCl⁺	sodium chloride cation	nacl+
366	KCl	Potassium Chloride	kcl
367	CuF	Copper monofluoride	cuf
368	LiBr^-	lithium bromide anion	libr-
369	LiBr⁺	lithium bromide cation	libr+
370	CuCl	Copper monochloride	cucl
371	NaBr	Sodium Bromide	nabr
372	NaBr^-	sodium bromide anion	nabr-
373	NaBr⁺	sodium bromide cation	nabr+
374	KBr	Potassium Bromide	kbr
375	KI	Potassium Iodide	ki
376	LiF^-	lithium fluoride anion	lif-
377	BeF	Beryllium monofluoride	bef
378	BeF^-	Beryllium monofluoride anion	bef-
379	BeF⁺	Beryllium monofluoride cation	bef+
380	BeCl	beryllium monochloride	becl
381	MgF	Magnesium monofluoride	mgf
382	MgF^-	magnesium fluoride anion	mgf-
383	MgF⁺	magnesium fluoride cation	mgf+
384	CaF	Calcium monofluoride	caf
385	MgCl	magnesium monochloride	mgcl
386	MgCl^-	magnesium monochloride anion	mgcl-
387	MgCl⁺	magnesium monochloride cation	mgcl+
388	CaCl	calcium monochloride	cacl
389	ZnF^-	Zinc monofluoride anion	znf-
390	ZnF⁺	Zinc monofluoride cation	znf+
391	ZnCl	Zinc monochloride	zncl
392	BeCl^-	beryllium monochloride anion	becl-
393	BeCl⁺	beryllium monochloride cation	becl+
394	BF^-	Boron monofluoride anion	bf-
395	BF⁺	Boron monofluoride cation	bf+
396	AlF^-	Aluminum monofluoride anion	alf-
397	AlF⁺	Aluminum monofluoride cation	alf+
398	BCl	boron monochloride	bcl
399	BCl^-	boron monochloride anion	bcl-
400	BCl⁺	boron monochloride cation	bcl+
401	AlCl	Aluminum monochloride	alcl
402	AlCl^-	aluminum monochloride anion	alcl-
403	AlCl⁺	aluminum monochloride cation	alcl+
404	ScF	Scandium monofluoride	scf
405	BBr	Boron monobromide	bbr
406	CF^-	carbon monofluoride anion	cf-
407	CF⁺	carbon monofluoride cation	cf+
408	CCl	carbon monochloride	ccl
409	CCl^-	carbon monochloride anion	ccl-
410	CCl⁺	carbon monochloride cation	ccl+
411	SiF^-	silicon monofluoride anion	sif-
412	SiCl^-	silicon monochloride anion	sicl-
413	SiCl⁺	silicon monochloride cation	sicl+
414	NF	nitrogen fluoride	nf
415	NF^-	nitrogen monofluorine anion	nf-
416	NF⁺	nitrogen monofluoirde cation	nf+
417	NCl^-	nitrogen monochloride anion	ncl-
418	NCl⁺	nitrogen monochloride cation	ncl+
419	PF	phosphorus monofluoride	pf
420	PF^-	phosphorus monofluoride anion	pf-
421	PF⁺	phosphorus monofluoride cation	pf+
422	PCl	phosphorus chloride	pcl
423	PCl^-	phosphorus monochloride anion	pcl-
424	PCl⁺	phosphorus monochloride cation	pcl+
425	AsF	Arsenic monofluoride	asf
426	NBr	nitrogen monobromide	nbr
427	SbF	Antimony monofluoride	sbf
428	SbCl	Antimony monochloride	sbcl
429	FO^-	flourine oxide anion	fo-
430	FO⁺	fluorine monoxide cation	fo+
431	ClO^-	chlorine monoxide anion	clo-
432	SF^-	sulfur monofluoride anion	sf-
433	SCl	sulfur monochloride	scl
434	SCl^-	sulfur monochloride anion	scl-
435	BrO^-	Bromine monoxide anion	bro-
436	SeF	Selenium monofluoride	sef
437	ClF^-	clorine monofluoride anion	clf-
438	Cl₂	Chlorine diatomic	cl2
439	Cl₂^-	chlorine diatomic anion	cl2-
440	BrF^-	bromine fluoride anion	brf-
441	BrF⁺	bromine fluoride cation	brf+
442	BrCl^-	bromine chloride anion	brcl-
443	BrCl⁺	bromine chloride cation	brcl+
444	IF	Iodine monofluoride	if
445	ICl	Iodine monochloride	icl
446	IBr	Iodine monobromide	ibr
447	I₂	Iodine diatomic	i2
448	I₂⁺	Iodine diatomic cation	i2+
449	HCCl	Chloromethylene	hccl
450	CHBr	bromomethylene	chbr
451	DOCl	Hypochlorous acid-d	docl
452	HOBr	Hypobromous acid	hobr
453	HOBr⁺	Hypobromous acid cation	hobr+
454	FHF	Hydrogen difluoride	fhf
455	FHF^-	Hydrogen difluoride anion	fhf-
456	NH₂F	monofluoroamine	nh2f
457	H₂F₂	Hydrogen fluoride dimer	h2f2
458	CD₃F	methylfluoride-d3	cd3f
459	CD₃Cl	methyl chloride d3	cd3cl
460	CH₃I	methyl iodide	ch3i
461	Ne₂	Neon diatomic	ne2
462	Ne₂⁺	Neon diatomic cation	ne2+
463	Li₃	Lithium trimer	li3
464	Li₃⁺	Lithium trimer cation	li3+
465	C₃⁺	carbon trimer cation	c3+
466	C₃H₃	cyclopropenyl radical	cpr
467	C₃H₃	Propargyl radical	propargyl
468	C₃H₃^-	Propargyl anion	c3h3-
469	C₃H₃⁺	cyclopropenyl cation	cpr+
470	C₃H₃⁺	Propargyl cation	c3h3+
471	C₃H₅	Allyl radical	allyl
472	C₃H₅⁺	Allyl cation	allyl+
473	CH₃CHCH	1-propenyl radical	ch3chch
474	Zn(CH₃)₂	dimethyl zinc	dmz
475	SiH₂(CH₃)₂	dimethylsilane	dms
476	NaCN	Sodium Cyanide	nacn
477	CuCN	Copper cyanide	cucn
478	CN₂	3H-Diazirin-3-ylidene	cn2
479	NCN	Cyanoimidogen	ncn
480	N₃^-	azide anion	n3-
481	HCCN	cyanomethylene	hccn
482	HCNN	diazomethyl radical	hcnn
483	CH₂N₂	diazirine	ch2n2
484	CH₂NN	diazomethane	ch2nn
485	NH₂CN	cyanamide	cyanamide
486	CH₃CN⁺	Acetonitrile cation	ch3cn+
487	CH₃NC	methyl isocyanide	ch3nc
488	CH₂CHNH	vinylazine	ch2chnh
489	CH₃CHN	methylmethaniminyl radical	ch3chn
490	NHCHNH₂	aminomethanimine	cn2h4
491	C₂H₅N	Aziridine	c2h5n
492	CH₂CHNH₂	aminoethene	aminoethene
493	CH₂NCH₃	N-methylmethanimine	nmm
494	CH₃CHNH	ethanimine	ethanimine
495	NH₂BHNH₂	diaminoborane	nh2bhnh2
496	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
497	CH₃NHCH₃	Dimethylamine	ch3nhch3
498	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
499	Li₂O⁺	dilithium oxide cation	li2o+
500	Li₂S	dilithium sulfide	li2s

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+

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

ScH

Scandium monohydride

sch

BH₂

boron dihydride

bh2

BH₂^-

boron dihydride anion

bh2-

BH₂⁺

Boron dihydride cation

bh2+

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃

boron trihydride

bh3

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

ScH₃

Scandium trihydride

sch3

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

C⁺

Carbon atom cation

Silicon atom

Si⁺

Silicon atom cation

si+

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH^-

silicon monohydride anion

sih-

CH₂

Methylene

ch2

CH₂⁺

methylene cation

ch2+

SiH₂

silicon dihydride

sih2

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

GeH₂^-

germylene anion

geh2-

CH₃^-

methyl anion

ch3-

CH₃⁺

methyl cation

ch3+

SiH₃^-

Silyl anion

sih3-

CD₄

methane-d4

cd4

CH₂D₂

methane-d2

ch2d2

CH₃D

methane-d

ch3d

CH₄⁺

Methane cation

ch4+

CHD₃

methane-d3

chd3

100

SiH₄⁺

Silane cation

sih4+

101

N^-

Nitrogen atom anion

102

N⁺

Nitrogen atom cation

103

P^-

Phosphorus atom anion

104

P⁺

Phosphorus atom cation

105

Vanadium atom

106

Imidogen

107

NH^-

Imidogen anion

nh-

108

NH⁺

imidogen cation

nh+

109

PH^-

phosphorus monohydride anion

ph-

110

PH⁺

phosphorus monohydride cation

ph+

111

AsH⁺

Arsenic monohydride cation

ash+

112

ND₂

Amidogen-d2

nd2

113

NH₂^-

amino anion

nh2-

114

PH₂

Phosphino radical

ph2

115

PH₂^-

Phosphino anion

ph2-

116

PH₂⁺

Phosphino cation

ph2+

117

AsH₂

Arsenic dihydride

ash2

118

AsH₂⁺

Arsenic dihydride cation

ash2+

119

ND₃

Ammonia-d3

nd3

120

NH₃⁺

ammonia cation

nh3+

121

O^-

Oxygen atom anion

122

O⁺

Oxygen atom cation

123

Chromium atom

124

Hydroxyl-d

125

Mercapto-d

126

Mercapto radical

127

D₂O

Deuterium oxide

d2o

128

D₂S

Hydrogen sulfide-d2

d2s

129

H₂S^-

Hydrogen sulfide anion

h2s-

130

Manganese atom

131

Iodine atom

iodine

132

Hydrofluoric acid-d

133

DCl

Hydrochloric acid-d

dcl

134

Hydrogen iodide

135

HI⁺

Hydrogen iodide cation

hi+

136

H₂F⁺

dihydrogen fluoride cation

h2f+

137

H₂I⁺

Iodonium

h2i+

138

Neon atom

139

Ne^-

Neon atom anion

ne-

140

Ne⁺

Neon atom cation

ne+

141

Argon atom

142

Ar^-

Argon atom anion

ar-

143

Ar⁺

Argon atom cation

ar+

144

Iron atom

145

NeH

neon hydrogen

neh

146

NeH⁺

neon hydrogen cation

neh+

147

Cobalt atom

cobalt

148

Nickel atom

149

Li₂

Lithium diatomic

li2

150

Li₂^-

lithium diatomic anion

li2-

151

Li₂⁺

lithium diatomic cation

li2+

152

NaLi^-

lithium sodium anion

lina-

153

NaLi⁺

lithium sodium cation

lina+

154

LiK

Lithium Potassium

lik

155

NaK

Sodium Potassium

nak

156

K₂

Potassium diatomic

157

Cu₂

Copper diatomic

cu2

158

LiBe

Lithium Beryllium

libe

159

LiMg

Lithium magnesium

limg

160

NaBe

Sodium Beryllium

nabe

161

NaMg

Sodium Magnesium

namg

162

Be₂

Beryllium diatomic

be2

163

Be₂^-

Beryllium diatomic anion

be2-

164

Be₂⁺

Beryllium diatomic cation

be2+

165

Mg₂

Magnesium diatomic

mg2

166

Mg₂^-

magnesium diatomic anion

mg2-

167

Mg₂⁺

magnesium diatomic cation

mg2+

168

Ca₂

Calcium diatomic

ca2

169

LiB

Lithium boride

lib

170

BeB

Beryllium monoboride

beb

171

B₂

Boron diatomic

172

B₂^-

Boron diatomic anion

b2-

173

B₂⁺

Boron diatomic cation

b2+

174

Al₂

Aluminum diatomic

al2

175

Al₂^-

aluminum diatomic anion

al2-

176

Al₂⁺

aluminum diatomic cation

al2+

177

Ga₂

Gallium diatomic

ga2

178

LiBH₄

Lithium borohydride

libh4

179

Al₂H₆

dialane

al2h6

180

Ga₂H₆

digallane

ga2h6

181

LiC

Lithium Carbide

lic

182

BeC

Beryllium Carbide

bec

183

boron monocarbide

184

BC^-

boron monocarbide anion

bc-

185

BC⁺

boron monocarbide cation

bc+

186

AlC

Aluminum carbide

alc

187

C₂

Carbon diatomic

188

C₂^-

carbon diatomic anion

c2-

189

C₂⁺

carbon diatomic cation

c2+

190

SiC

silicon monocarbide

sic

191

SiC^-

silicon monocarbide anion

sic-

192

SiC⁺

silicon monocarbide cation

sic+

193

Si₂

Silicon diatomic

si2

194

Si₂^-

silcon diatomic anion

si2-

195

Si₂⁺

silcon diatomic cation

si2+

196

Ge₂

Germanium diatomic

ge2

197

C₂H⁺

Ethynyl cation

c2h+

198

ZnCH₂

Zinc methylene

znch2

199

CCH₂

vinylidene

200

CuCH₃

monomethyl copper

cuch3

201

ZnCH₃

Zinc monomethyl

znch3

202

C₂H₄^-

Ethylene anion

c2h4-

203

CH₃CH

methylmethylene

ch3ch

204

CH₂SiH₂

silaethylene

ch2sih2

205

C₂H₅^-

Ethyl anion

c2h5-

206

C₂H₅⁺

Ethyl cation

c2h5+

207

C₂H₆⁺

ethane cation

c2h6+

208

CH₃SiH₃

methyl silane

ch3sih3

209

GeH₃CH₃

methyl germane

geh3ch3

210

C₂H₇⁺

Ethane, protonated

c2h7+

211

LiN⁺

Lithium Nitride cation

lin+

212

BeN

Beryllium mononitride

ben

213

BeN^-

Beryllium mononitride anion

ben-

214

BeN⁺

Beryllium mononitride cation

ben+

215

BN^-

boron nitride anion

bn-

216

AlN^-

aluminum mononitride anion

aln-

217

AlN⁺

aluminum mononitride cation

aln+

218

AlP

Aluminum monophosphide

alp

219

GaN

Gallium mononitride

gan

220

boron nitride

221

BN⁺

boron nitride cation

bn+

222

AlN

Aluminum nitride

aln

223

CN^-

cyanide anion

cn-

224

CN⁺

Cyano cation

cn+

225

Carbon monophosphide

226

CP^-

carbon monophosphide anion

cp-

227

CP⁺

carbon monophosphide cation

cp+

228

SiN

Silicon nitride

sin

229

SiN^-

silicon mononitride anion

sin-

230

SiN⁺

silicon mononitride cation

sin+

231

SiP^-

Silicon monophosphide anion

sip-

232

SiP⁺

Silicon monophosphide cation

sip+

233

TiN

Titanium mononitride

tin

234

N₂⁺

diatomic nitrogen cation

n2+

235

PN^-

phosphorus nitride anion

pn-

236

PN⁺

phosphorus nitride cation

pn+

237

P₂

Phosphorus diatomic

238

P₂^-

phosphorus diatomic anion

p2-

239

P₂⁺

phosphorus diatomic cation

p2+

240

AsN

Arsenic mononitride

asn

241

AsP

Arsenic monophosphide

asp

242

SbN

Antimony nitride

sbn

243

As₂

Arsenic diatomic

as2

244

HNB

hydrogen nitrogen boron

hnb

245

HNC

hydrogen isocyanide

hnc

246

HCN^-

Hydrogen cyanide anion

hcn-

247

HCP

Phosphaethyne

hcp

248

NNH

Dinitrogen monohydride

nnh

249

HPO

Hydrogen phosphorus oxide

hpo

250

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

251

CNH₂

Aminomethylidyne radical

cnh2

252

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

253

H₂CN

Dihydrogen cyanide radical

h2cn

254

H₂CN⁺

hydrocyanonium cation

h2cn+

255

HCNH

methyleneazane

hcnh

256

HCNH⁺

N-protonated HCN

hcnh+

257

N₂H₂

(E)-diazene

n2h2

258

N₂H₂

(Z)-Diazene

n2h2z

259

CH₂PH

Phosphaethene

ch3p

260

N₂H₄⁺

hydrazine cation

n2h4+

261

P₂H₄

Diphosphine

p2h4

262

CH₃NH₂⁺

methyl amine cation

ch3nh2+

263

CH₃PH₂

Methyl phosphine

ch3ph2

264

CH₃NH₃⁺

protonated methylamine

ch3nh3+

265

NH₃NH₃

Ammonia Dimer

nh3nh3

266

LiO

lithium oxide

lio

267

LiO^-

lithium oxide anion

lio-

268

LiO⁺

lithium oxide cation

lio+

269

LiS

Lithium monosulfide

lis

270

LiS⁺

Lithium sulfide cation

lis+

271

NaO

sodium monoxide

nao

272

NaO^-

sodium oxide anion

nao-

273

NaO⁺

sodium oxide cation

nao+

274

Potassium monoxide

275

KO⁺

Potassium monoxide cation

ko+

276

NaS

Sodium sulfide

nas

277

CuO

Copper Monoxide

cuo

278

BeO

beryllium oxide

beo

279

BeO^-

Beryllium monoxide anion

beo-

280

BeO⁺

Beryllium monoxide cation

beo+

281

BeS

beryllium sulfide

bes

282

MgO

magnesium oxide

mgo

283

MgO^-

magnesium oxide anion

mgo-

284

MgO⁺

magnesium oxide cation

mgo+

285

MgS

magnesium sulfide

mgs

286

MgS^-

magnesium sulfide anion

mgs-

287

MgS⁺

magnesium sulfide cation

mgs+

288

ZnO

zinc monoxide

zno

289

ZnS

Zinc sulfide

zns

290

BeS^-

Beryllium monosulfide anion

bes-

291

BeS⁺

Beryllium monosulfide cation

bes+

292

BO^-

boron monoxide anion

bo-

293

AlO

Aluminum monoxide

alo

294

AlO^-

Aluminum monoxide anion

alo-

295

AlO⁺

aluminum monoxide cation

alo+

296

boron sulfide

297

BS^-

boron monosulfide anion

bs-

298

BS⁺

boron monosulfide cation

bs+

299

AlS

Aluminum sulfide

als

300

AlS^-

aluminum monosulfide anion

als-

301

AlS⁺

aluminum monosulfide cation

als+

302

ScO

Scandium monoxide

sco

303

BO⁺

boron monoxide cation

bo+

304

carbon monosulfide

305

CS^-

carbon monosulfide anion

cs-

306

CS⁺

carbon monosulfide cation

cs+

307

SiO^-

silicon monoxide anion

sio-

308

SiO⁺

silicon monoxide cation

sio+

309

SiS^-

silicon monosulfide anion

sis-

310

SiS⁺

silicon monosulfide cation

sis+

311

TiO

Titanium monoxide

tio

312

CSe^-

Carbon monoselenide anion

cse-

313

CSe⁺

Carbon monoselenide cation

cse+

314

NS^-

nitrogen sulfide anion

ns-

315

NS⁺

nitrogen sulfide cation

ns+

316

PO^-

phosphorus monoxide anion

po-

317

PO⁺

phosphorus monoxide cation

po+

318

PS^-

phosphorus monosulfide anion

ps-

319

PS⁺

phosphorus monosulfide cation

ps+

320

Vanadium monoxide

321

AsO

Arsenic monoxide

aso

322

O₂⁺

diatomic oxygen cation

o2+

323

SO^-

sulfur monoxide anion

so-

324

S₂^-

sulfur diatomic anion

s2-

325

S₂⁺

sulfur diatomic cation

s2+

326

SeO^-

selenium monoxide anion

seo-

327

SeO⁺

selenium monoxide cation

seo+

328

SeS

Selenium monosulfide

ses

329

SeS^-

selenium monosulfide anion

ses-

330

SeS⁺

selenium monosulfide cation

ses+

331

Se₂^-

selenium diatomic anion

se2-

332

Se₂⁺

selenium diatomic cation

se2+

333

NaOH

sodium hydroxide

naoh

334

MgOH

magnesium hydroxide

mgoh

335

CaOH

Calcium monohydroxide

caoh

336

HCS

Thioformyl radical

hcs

337

HCS^-

Thioformyl anion

hcs-

338

HCS⁺

Thioformyl cation

hcs+

339

HNO^-

Nitrosyl hydride anion

hno-

340

HNS

Sulfur imide

hns

341

HNS^-

Sulfur imide anion

hns-

342

HO₂

Hydroperoxy radical

ho2

343

HO₂^-

Hydroperoxy anion

ho2-

344

HS₂

Thiosulfeno radical

hs2

345

HOCH

hydroxycarbene

hoch

346

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

347

CH₂OH

Hydroxymethyl radical

ch2oh

348

CH₃O

Methoxy radical

ch3o

349

CH₃S

thiomethoxy

ch3s

350

NH₃O

Ammonia Oxide

nh3o

351

H₂POH

Phosphinous acid

h2poh

352

H₃PO

Phosphine oxide

h3po

353

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

354

CH₃OH^-

Methyl alcohol anion

ch3oh-

355

CH₃SeH

Methane selenol

ch3seh

356

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

357

H₂ONH₃

Water Ammonia Dimer

h2onh3

358

LiCl^-

lithium chloride anion

licl-

359

LiCl⁺

lithium chloride cation

licl+

360

NaF

sodium fluoride

naf

361

NaF^-

sodium fluoride anion

naf-

362

Potassium Fluoride

363

NaCl

Sodium Chloride

nacl

364

NaCl^-

sodium chloride anion

nacl-

365

NaCl⁺

sodium chloride cation

nacl+

366

KCl

Potassium Chloride

kcl

367

CuF

Copper monofluoride

cuf

368

LiBr^-

lithium bromide anion

libr-

369

LiBr⁺

lithium bromide cation

libr+

370

CuCl

Copper monochloride

cucl

371

NaBr

Sodium Bromide

nabr

372

NaBr^-

sodium bromide anion

nabr-

373

NaBr⁺

sodium bromide cation

nabr+

374

KBr

Potassium Bromide

kbr

375

Potassium Iodide

376

LiF^-

lithium fluoride anion

lif-

377

BeF

Beryllium monofluoride

bef

378

BeF^-

Beryllium monofluoride anion

bef-

379

BeF⁺

Beryllium monofluoride cation

bef+

380

BeCl

beryllium monochloride

becl

381

MgF

Magnesium monofluoride

mgf

382

MgF^-

magnesium fluoride anion

mgf-

383

MgF⁺

magnesium fluoride cation

mgf+

384

CaF

Calcium monofluoride

caf

385

MgCl

magnesium monochloride

mgcl

386

MgCl^-

magnesium monochloride anion

mgcl-

387

MgCl⁺

magnesium monochloride cation

mgcl+

388

CaCl

calcium monochloride

cacl

389

ZnF^-

Zinc monofluoride anion

znf-

390

ZnF⁺

Zinc monofluoride cation

znf+

391

ZnCl

Zinc monochloride

zncl

392

BeCl^-

beryllium monochloride anion

becl-

393

BeCl⁺

beryllium monochloride cation

becl+

394

BF^-

Boron monofluoride anion

bf-

395

BF⁺

Boron monofluoride cation

bf+

396

AlF^-

Aluminum monofluoride anion

alf-

397

AlF⁺

Aluminum monofluoride cation

alf+

398

BCl

boron monochloride

bcl

399

BCl^-

boron monochloride anion

bcl-

400

BCl⁺

boron monochloride cation

bcl+

401

AlCl

Aluminum monochloride

alcl

402

AlCl^-

aluminum monochloride anion

alcl-

403

AlCl⁺

aluminum monochloride cation

alcl+

404

ScF

Scandium monofluoride

scf

405

BBr

Boron monobromide

bbr

406

CF^-

carbon monofluoride anion

cf-

407

CF⁺

carbon monofluoride cation

cf+

408

CCl

carbon monochloride

ccl

409

CCl^-

carbon monochloride anion

ccl-

410

CCl⁺

carbon monochloride cation

ccl+

411

SiF^-

silicon monofluoride anion

sif-

412

SiCl^-

silicon monochloride anion

sicl-

413

SiCl⁺

silicon monochloride cation

sicl+

414

nitrogen fluoride

415

NF^-

nitrogen monofluorine anion

nf-

416

NF⁺

nitrogen monofluoirde cation

nf+

417

NCl^-

nitrogen monochloride anion

ncl-

418

NCl⁺

nitrogen monochloride cation

ncl+

419

phosphorus monofluoride

420

PF^-

phosphorus monofluoride anion

pf-

421

PF⁺

phosphorus monofluoride cation

pf+

422

PCl

phosphorus chloride

pcl

423

PCl^-

phosphorus monochloride anion

pcl-

424

PCl⁺

phosphorus monochloride cation

pcl+

425

AsF

Arsenic monofluoride

asf

426

NBr

nitrogen monobromide

nbr

427

SbF

Antimony monofluoride

sbf

428

SbCl

Antimony monochloride

sbcl

429

FO^-

flourine oxide anion

fo-

430

FO⁺

fluorine monoxide cation

fo+

431

ClO^-

chlorine monoxide anion

clo-

432

SF^-

sulfur monofluoride anion

sf-

433

SCl

sulfur monochloride

scl

434

SCl^-

sulfur monochloride anion

scl-

435

BrO^-

Bromine monoxide anion

bro-

436

SeF

Selenium monofluoride

sef

437

ClF^-

clorine monofluoride anion

clf-

438

Cl₂

Chlorine diatomic

cl2

439

Cl₂^-

chlorine diatomic anion

cl2-

440

BrF^-

bromine fluoride anion

brf-

441

BrF⁺

bromine fluoride cation

brf+

442

BrCl^-

bromine chloride anion

brcl-

443

BrCl⁺

bromine chloride cation

brcl+

444

Iodine monofluoride

445

ICl

Iodine monochloride

icl

446

IBr

Iodine monobromide

ibr

447

I₂

Iodine diatomic

448

I₂⁺

Iodine diatomic cation

i2+

449

HCCl

Chloromethylene

hccl

450

CHBr

bromomethylene

chbr

451

DOCl

Hypochlorous acid-d

docl

452

HOBr

Hypobromous acid

hobr

453

HOBr⁺

Hypobromous acid cation

hobr+

454

FHF

Hydrogen difluoride

fhf

455

FHF^-

Hydrogen difluoride anion

fhf-

456

NH₂F

monofluoroamine

nh2f

457

H₂F₂

Hydrogen fluoride dimer

h2f2

458

CD₃F

methylfluoride-d3

cd3f

459

CD₃Cl

methyl chloride d3

cd3cl

460

CH₃I

methyl iodide

ch3i

461

Ne₂

Neon diatomic

ne2

462

Ne₂⁺

Neon diatomic cation

ne2+

463

Li₃

Lithium trimer

li3

464

Li₃⁺

Lithium trimer cation

li3+

465

C₃⁺

carbon trimer cation

c3+

466

C₃H₃

cyclopropenyl radical

cpr

467

C₃H₃

Propargyl radical

propargyl

468

C₃H₃^-

Propargyl anion

c3h3-

469

C₃H₃⁺

cyclopropenyl cation

cpr+

470

C₃H₃⁺

Propargyl cation

c3h3+

471

C₃H₅

Allyl radical

allyl

472

C₃H₅⁺

Allyl cation

allyl+

473

CH₃CHCH

1-propenyl radical

ch3chch

474

Zn(CH₃)₂

dimethyl zinc

dmz

475

SiH₂(CH₃)₂

dimethylsilane

dms

476

NaCN

Sodium Cyanide

nacn

477

CuCN

Copper cyanide

cucn

478

CN₂

3H-Diazirin-3-ylidene

cn2

479

NCN

Cyanoimidogen

ncn

480

N₃^-

azide anion

n3-

481

HCCN

cyanomethylene

hccn

482

HCNN

diazomethyl radical

hcnn

483

CH₂N₂

diazirine

ch2n2

484

CH₂NN

diazomethane

ch2nn

485

NH₂CN

cyanamide

486

CH₃CN⁺

Acetonitrile cation

ch3cn+

487

CH₃NC

methyl isocyanide

ch3nc

488

CH₂CHNH

vinylazine

ch2chnh

489

CH₃CHN

methylmethaniminyl radical

ch3chn

490

NHCHNH₂

aminomethanimine

cn2h4

491

C₂H₅N

Aziridine

c2h5n

492

CH₂CHNH₂

aminoethene

493

CH₂NCH₃

N-methylmethanimine

nmm

494

CH₃CHNH

ethanimine

495

NH₂BHNH₂

diaminoborane

nh2bhnh2

496

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

497

CH₃NHCH₃

Dimethylamine

ch3nhch3

498

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

499

Li₂O⁺

dilithium oxide cation

li2o+

500

Li₂S

dilithium sulfide

li2s

501

CCO

Dicarbon monoxide

cco

502

CNO^-

fulminate

cno-

503

NCO^-

cyanate

nco-

504

SCN

thiocyanato radical

scn

505

SCN^-

thiocyanide anion

scn-

506

BO₂

Boron dioxide

bo2

507

BO₂^-

Boron dioxide anion

bo2-

508

BO₂⁺

Boron dioxide cation

bo2+

509

N₂O⁺

Nitrous oxide cation

n2o+

510

NNS

Nitrogen sulfide

nns

511

PPO

Phosphorus oxide phosphide

ppo

512

CO₂^-

Carbon dioxide anion

co2-

513

CO₂⁺

Carbon dioxide cation

co2+

514

OCS⁺

Carbonyl sulfide cation

cos+

515

SiO₂

silicon dioxide

sio2

516

CS₂^-

Carbon disulfide anion

cs2-

517

CS₂⁺

Carbon disulfide cation

cs2+

518

TiO₂

Titanium dioxide

tio2

519

SiS₂

Silicon disulfide

sis2

520

GeS₂

Germanium disulfide

ges2

521

CSe₂

Carbon diselenide

cse2

522

NO₂^-

Nitrogen dioxide anion

no2-

523

PO₂

Phosphorus dioxide

po2

524

PO₂^-

Phosphorus dioxide anion

po2-

525

PO₂⁺

Phosphorus dioxide cation

po2+

526

AsO₂

Aresenic dioxide

aso2

527

O₃^-

Ozone anion

o3-

528

O₃⁺

Ozone cation

o3+

529

SO₂^-

Sulfur dioxide anion

so2-

530

SO₂⁺

Sulfur dioxide cation

so2+

531

S₃^-

Sulfur trimer anion

s3-

532

S₃⁺

Sulfur trimer cation

s3+

533

CS₂H⁺

Carbon disulfide, protonated

cs2h+

534

HNCO

Isocyanic acid

hnco

535

HOCN

cyanic acid

hocn

536

HCO₂^-

formate anion

hco2-

537

HNNO

nitrosoazane

hnno

538

HCOO

formate neutral radical

hcoo

539

HOCO⁺

Hydrocarboxyl cation

hoco+

540

HNO₂

Nitrous acid

hno2

541

HNO₂⁺

nitrous acid cation

hno2+

542

CH₂CO⁺

Ketene cation

ch2co+

543

HCCOH

ethynol

hccoh

544

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

545

NH₂NO

Nitrosamide

nh2no

546

CH₂O₂

Dioxirane

diox

547

H₂O₃

Hydrogen trioxide

h2o3

548

HSSSH

trisulfane

hsssh

549

NaOCH₃

Sodium methoxide

naoch3

550

CH₂CHO

Vinyloxy radical

ch2cho

551

CH₃CO

Acetyl radical

ch3co

552

CH₃CO^-

Acetyl anion

ch3co-

553

CH₃CO⁺

acetyl cation

ch3co+

554

CHONH₂

formamide

555

CH₂OOH

CH2OOH radical

ch2ooh

556

CH₃OO

methylperoxy radical

ch3oo

557

CH₃OO^-

methylperoxy anion

ch3oo-

558

CH₃OO⁺

methylperoxy cation

ch3oo+

559

CH₂CHOH

ethenol

ch2choh

560

H₂CONH₂⁺

protonated formamide

h2conh2+

561

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

562

CH₂(OH)₂

methanediol

ch2o2h2

563

CH₃OOH

Methyl peroxide

ch3ooh

564

H₂OH₂CO

water formaldehyde dimer

h2oh2co

565

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

566

CH₃CH₂O

Ethoxy radical

ethoxy

567

CH₃OCH₂

methoxymethyl radical

ch3och2

568

CH₃OHH₂O

methanol water dimer

ch3ohh2o

569

H₂OCH₃OH

water methanol dimer

h2och3oh

570

CuF₂

Copper difluoride

cuf2

571

ZnF₂

Zinc difluoride

znf2

572

FCN

Cyanogen fluoride

fcn

573

ClCN

chlorocyanogen

clcn

574

BeF₂

Beryllium fluoride

bef2

575

MgF₂

Magnesium fluoride

mgf2

576

BeCl₂

Beryllium chloride

becl2

577

MgCl₂

Magnesium dichloride

mgcl2

578

CaCl₂

Calcium Chloride

cacl2

579

ZnCl₂

Zinc dichloride

zncl2

580

CaF₂

Calcium difluoride

caf2

581

FCO

Carbonyl fluoride

fco

582

FCO⁺

Carbonyl fluoride cation

fco+

583

ClCO

carbonyl monochloride

clco

584

BrNO

Nitrosyl bromide

brno

585

CF₂^-

Difluoromethylene anion

cf2-

586

CF₂⁺

Difluoromethylene cation

cf2+

587

CCl₂

dichloromethylene

ccl2

588

CCl₂^-

dichloromethylene anion

ccl2-

589

CCl₂⁺

dichloromethylene cation

ccl2+

590

SiCl₂

Dichlorosilylene

sicl2

591

GeF₂

Germanium difluoride

gef2

592

FOO

Dioxygen monofluoride radical

foo

593

ClOO

chloroperoxy radical

cloo

594

ClOO⁺

chloroperoxy cation

cloo+

595

OClO⁺

Chlorine dioxide cation

oclo+

596

ClS₂

Sulfur chloride

cls2

597

NF₂

Difluoroamino radical

nf2

598

NF₂⁺

Difluoroamino cation

nf2+

599

F₂O

Difluorine monoxide

f2o

600

SF₂^-

sulfur difluoride anion

sf2-

601

SF₂⁺

sulfur difluoride cation

sf2+

602

Cl₂O

Dichlorine monoxide

cl2o

603

SCl₂

Sulfur dichloride

scl2

604

BrOCl

Bromine hypochlorite

brocl

605

BrOBr

Bromine oxide

brobr

606

F₃^-

trifluoride anion

f3-

607

Cl₃^-

trichloride anion

cl3-

608

HCCF⁺

fluoroacetylene cation

hccf+

609

HCCCl

Chloroacetylene

hcccl

610

HFCO

formyl fluoride

hfco

611

HFCO⁺

formyl fluoride cation

hfco+

612

COHCl

Formyl chloride

cohcl

613

COHBr

Formyl bromide

cohbr

614

BHF₂

Difluoroborane

bhf2

615

BHCl₂

Borane, dichloro-

bhcl2

616

HOClO

Chlorous acid

hoclo

617

CH₂FCl

fluorochloromethane

ch2fcl

618

CH₂CHF⁺

fluoroethene cation

ch2chf+

619

C₂H₃Cl

Ethene, chloro-

ch2chcl

620

C₂H₃Br

vinyl bromide

c2h3br

621

CH₃OCl

methyl hypochlorite

ch3ocl

622

C₂H₅F

fluoroethane

c2h5f

623

CH₃CH₂Cl

Ethyl chloride

c2h5cl

624

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

625

KrF₂

Krypton difluoride

krf2

626

B₄H₁₀

Tetraborane(10)

b4h10

627

C₄⁺

Carbon tetramer cation

c4+

628

C₄H₂

Diacetylene

c4h2

629

C₂H₃CCH

1-Buten-3-yne

c2h3cch

630

C₄H₄

cyclobutadiene

cbd

631

H₂CCCCH₂

Butatriene

h2cccch2

632

C₄H₆

Cyclobutene

c822355

633

C₄H₆

Methylenecyclopropane

c6142730

634

CH₂CCHCH₃

1,2-Butadiene

butad12

635

CH₂CHCHCH₂

1,3-Butadiene

c106990

636

CH₃CCCH₃

2-Butyne

c503173

637

CHCCH₂CH₃

1-Butyne

c107006

638

CH₃CHCHCH₂

methylallyl radical

c4h7

639

C₄H₈

methylcyclopropane

mcp

640

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

641

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

642

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

643

B(CH₃)₃

trimethylborane

bme3

644

Al(CH₃)₃

trimethyl aluminum

tma

645

C(CH₃)₃

Tert-butyl radical

tbutyl

646

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

647

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

648

CH₃CH(CH₃)CH₃

Isobutane

isobutane

649

SiH(CH₃)₃

trimethylsilane

trimsi

650

Li₃N

trilithium nitride

li3n

651

C₂N₂⁺

Cyanogen cation

c2n2+

652

P₄

Phosphorus tetramer

653

HCCCN

Cyanoacetylene

hcccn

654

C₃H₃N

acrylonitrile

ch2chcn

655

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

656

CH₅N₃

Guanidine

guanidine

657

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

658

CH₆N₃⁺

guanidinium

ch6n3+

659

C₃H₇N

Cyclopropylamine

cpram

660

C₃H₇N

Azetidine

azet

661

C₂H₈N₂

Ethylenediamine

ethdiam

662

CH₃NHNHCH₃

dimethyl hydrazine

dmh

663

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

664

N(CH₃)₃

Trimethylamine

trimeam

665

P(CH₃)₃

trimethylphosphine

tmp

666

As(CH₃)₃

trimethyl arsine

tmas

667

Li₂O₂

dilithium dioxide

li2o2

668

B₂O₂

Diboron dioxide

b2o2

669

CO₃

Carbon trioxide

co3

670

CO₃^--

carbonate

co3--

671

NO₃

Nitrogen trioxide

no3

672

NO₃⁺

nitrogen trioxide cation

no3+

673

SO₃^-

Sulfur trioxide anion

so3-

674

SO₃⁺

Sulfur trioxide cation

so3+

675

SeO₃

selenium trioxide

seo3

676

HCO₃^-

bicarbonate anion

hco3-

677

HSO₃

Hydroxysulfonyl radical

hso3

678

C₂H₂CO

cyclopropenone

c2h2co

679

HCCCHO

2-propynal

hcccho

680

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

681

H₂CO₃

Carbonic acid

h2co3

682

H₂CS₃

thiocarbonic acid

h2cs3

683

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

684

H₂SO₃

Sulfurous acid

h2so3

685

CH₃COO^-

acetate anion

ch3coo-

686

CH₃ONO

Methyl nitrite

ch3ono

687

NH₂COOH

Carbamic acid

nh2cooh

688

H₃BO₃

Boric acid

h3bo3

689

H₃CO₃⁺

carbonic acid, protonated

h3co3+

690

C₃H₄O

2-Propyn-1-ol

c107197

691

C₃H₄O

allenol

c9000071

692

C₃H₄O

Cyclopropanone

cpone

693

C₃H₄O

Methylketene

c6004440

694

NH₂CONH₂⁺

Urea cation

urea+

695

NH₂CSNH₂

Thiourea

thiourea

696

C₂H₄O₂

1,3-dioxetane

c2h4o2

697

CH₃COOH

Acetic acid

ch3cooh

698

CH₃OCHO

methyl formate

ch3ocho

699

CHOCH₂OH

hydroxy acetaldehyde

haa

700

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

701

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

702

HCOOHH₂O

Formic acid water dimer

hcoohh2o

703

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

704

CH₃COCH₂

Acetonyl radical

ch3coch2

705

CH₃CONH₂

Acetamide

acetamide

706

C₂H₅OO

ethylperoxy radical

c2h5oo

707

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

708

C₃H₆O

2-Propen-1-ol

c107186

709

C₃H₆O

Oxetane

oxetane

710

C₃H₆O

Propylene oxide

prox

711

CH₃COCH₃^-

acetone anion

ch3coch3-

712

C₃H₆S

Thietane

thietane

713

C₃H₆S

Thiirane, methyl-

methiirane

714

CH₃CSCH₃

Thioacetone

ch3csch3

715

C₂H₆O₂

1,2-Ethanediol

ethdiol

716

CH₃OOCH₃

dimethylperoxide

dmp

717

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

718

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

719

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

720

HOCH₂CH₂NH₂

monoethanolamine

mea

721

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

722

CH₃OC₂H₅

Ethane, methoxy-

etome

723

C₃H₇SH

1-Propanethiol

prsh

724

CH₃CHSHCH₃

2-Propanethiol

isoprsh

725

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

726

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

727

Na₂F₂

Sodium Fluoride Dimer

na2f2

728

Na₂Cl₂

Disodium dichloride

na2cl2

729

C₂F₂

difluoroacetylene

c2f2

730

C₂Cl₂

dichloroacetylene

c2cl2

731

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

732

ClNO₂

Nitryl chloride

clno2

733

BrONO

Bromine nitrite

brono

734

N₂F₂

(Z)-Difluorodiazene

n2f2_z

735

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

736

COFCl

Carbonic chloride fluoride

cofcl

737

CCl₂O

Phosgene

cl2co

738

Cl₂CS

Thiophosgene

cl2cs

739

COBr₂

Carbonic dibromide

cobr2

740

BF₃

Borane, trifluoro-

bf3

741

BF₃^-

Borane, trifluoro- anion

bf3-

742

AlF₃

Aluminum trifluoride

alf3

743

AlF₂Cl

Aluminum chloride difluoride

alclf2

744

ScF₃

Scandium trifluoride

ScF3

745

AlFCl₂

Aluminum dichloride fluoride

alcl2f

746

AlCl₃

Aluminum trichloride

alcl3

747

BBr₃

Boron tribromide

bbr3

748

AlBr₃

Aluminum Bromide

albr3

749

ClO₃

Chlorine trioxide

clo3

750

ClO₃^-

chlorate anion

clo3-

751

BrO₃^-

Bromate anion

bro3-

752

CF₃

Trifluoromethyl radical

cf3

753

CF₃^-

Trifluoromethyl anion

cf3-

754

CF₃⁺

Trifluoromethyl cation

cf3+

755

CCl₃

Trichloromethyl radical

ccl3

756

CCl₃^-

Trichloromethyl anion

ccl3-

757

CCl₃⁺

Trichloromethyl cation

ccl3+

758

SiCl₃

trichlorosilyl radical

sicl3

759

SiCl₃⁺

trichlorosilyl cation

sicl3+

760

FOOF

Perfluoroperoxide

foof

761

F₂SO

Thionyl Fluoride

f2so

762

FSSF

Difluorodisulfane

fssf

763

S₂F₂

Thio-thionyl fluoride

s2f2

764

SOCl₂

thionyl chloride

socl2

765

SeOCl₂

selenium oxychloride

seocl2

766

NF₃^-

Nitrogen trifluoride anion

nf3-

767

NF₃⁺

Nitrogen trifluoride cation

nf3+

768

PF₃

Phosphorus trifluoride

pf3

769

AsF₃

Arsenic trifluoride

asf3

770

PCl₃

Phosphorus trichloride

pcl3

771

PBr₃

Phosphorus tribromide

pbr3

772

AsBr₃

Arsenic tribromide

asbr3

773

ClSSCl

Disulfur dichloride

s2cl2

774

SF₃

Sulfur trifluoride

sf3

775

BrF₃

Bromine trifluoride

brf3

776

CHF₂Cl

difluorochloromethane

chf2cl

777

CHFCl₂

fluorodichloromethane

chfcl2

778

CDCl₃

trichloromethane-d

cdcl3

779

SiHCl₃

Trichlorosilane

sihcl3

780

CHCl₂I

dichloroiodomethane

chcl2i

781

CHClBr₂

Methane, dibromochloro-

chclbr2

782

CHBr₃

bromoform

chbr3

783

CHI₃

Iodoform

chi3

784

C₂H₂F₂

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

c2h2f2e

785

C₂H₂F₂

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

c2h2f2z

786

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

787

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

788

CHClCHCl

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

chclchcle

789

CHClCHCl

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

chclchclz

790

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

791

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

792

CH₃COF

Acetyl fluoride

ch3cof

793

CH₂ClCHO

chloroacetaldehyde

ch2clcho

794

CH₃COCl

Acetyl Chloride

ch3cocl

795

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

796

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

797

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

798

CH₂CFCH₃

2-fluoropropene

2fpro

799

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

800

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

801

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

802

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

803

CH₃CH₂CH₂Br

n-propyl bromide

prbr

804

CH₃CHBrCH₃

i-propyl bromide

iprbr

805

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

806

C₅H₅

cyclopentadienyl radical

c5h5

807

C₅H₅^-

cylopentadienyl anion

c5h5-

808

C₅H₆

1,3-Cyclopentadiene

c542927

809

C₅H₆

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

c78808

810

C₅H₆

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

c2004695

811

C₅H₆

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

c1574409

812

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

813

C₅H₆

Cyclopropylacetylene

c6746947

814

C₅H₇

1,3-pentadienyl radical

pdyl

815

C₅H₇

cyclopentenyl radical

cpyl

816

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

817

C₅H₈

1,2-Pentadiene

c591957

818

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

819

C₅H₈

1,3-Pentadiene, (E)-

c2004708

820

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

821

C₅H₈

1,4-Pentadiene

c591935

822

C₅H₈

1-pentyne

a1pentyne

823

C₅H₈

2,3-Pentadiene

c591968

824

C₅H₈

Cyclobutane, methylene-

c1120565

825

C₅H₈

Cyclopentene

c142290

826

C₅H₈

Ethenylcyclopropane

c693867

827

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

828

C₅H₁₀

1-Butene, 2-methyl-

c563462

829

C₅H₁₀

2-Butene, 2-methyl-

c513359

830

C₅H₁₀

2-Pentene, (E)-

c646048

831

C₅H₁₀

2-Pentene, (Z)-

c627203

832

C₅H₁₀

Cyclopentane

c287923

833

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

834

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

835

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

836

C₅H₁₂

Butane, 2-methyl-

buta2

837

C₅H₁₂

Pentane

pentane

838

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

839

Si(CH₃)₄

tetramethylsilane

tms

840

N₂O₃

Dinitrogen trioxide

n2o3

841

C₃H₂N₂

Malononitrile

c3h2n2

842

CH₂N₄

1H-Tetrazole

1htz

843

C₃H₃N₂

imidazolyl radical

844

C₃H₃N₂^-

imidizolyl anion

im-

845

C₂H₃N₃

1H-1,2,4-Triazole

c288880

846

C₄H₄N

pyrrolide radical

c4h4n

847

C₄H₄N^-

pyrrolide anion

c4h4n-

848

C₃H₄N₂

1H-Pyrazole

1hpyraz

849

C₄H₅N

(E)-2-Butenenitrile

c627269

850

C₄H₅N

(Z)-2-Butenenitrile

c1190767

851

C₄H₅N

2H-pyrrole

pyrrole2

852

C₄H₅N

3H-pyrrole

pyrrole3

853

C₄H₅N

Cyclopropanecarbonitrile

c5500210

854

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

855

C₃H₆N₂

3-Aminopropionitrile

c151188

856

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

857

CH₃CH₂CH₂CN

Butanenitrile

c109740

858

C₅H₈

Bicyclo[2.1.0]pentane

c185944

859

C₅H₈

Spiropentane

c157404

860

C₄H₉N

Cyclobutylamine

cbam

861

C₄H₉N

Pyrrolidine

pyrrolidine

862

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

863

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

864

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

865

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

866

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

867

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

868

C₃O₂⁺

Carbon suboxide cation

c3o2+

869

CaCO₃

Calcium Carbonate

caco3

870

ONONO

Nitrosyl nitrite

onono

871

PO₄^---

phosphate

po4---

872

SO₄^--

sulfate

so4--

873

HOONO₂

peroxy nitric acid

hoono2

874

HSO₄^-

bisulfate anion

hso4-

875

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

876

C₃H₂O₂

Propiolic acid

c3h2o2

877

CHOCOOH

oxo acetic acid

oaa

878

H₂SO₄

Sulfuric acid

h2so4

879

H₂SeO₄

Selenic acid

h2seo4

880

C₃H₃NO

Oxazole

oxazole

881

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

882

CH₃NO₃

Methyl nitrate

ch3no3

883

H₃PO₄

Phosphoric Acid

h3po4

884

C₄H₄O⁺

Furan cation

furan+

885

C₄H₄S

Thiophene

furans

886

C₃H₄O₂

β–Propiolactone

beta

887

C₃H₄O₂

2-Propenoic acid

propenoic2

888

C₃H₄O₂

Methyl glyoxal

megly

889

C₃H₄O₂

propanedial

890

C₃H₄O₂

propenalol

891

HOCHCCHOH

allenediol

aldiol

892

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

893

C₂H₄O₃

trioxolane124

triox

894

HOCH₂COOH

Hydroxyacetic acid

hac

895

CH₂CHCONH₂

Acrylamide

c79061

896

CH₅N₃S

Hydrazinecarbothioamide

c79196

897

H₂NCH₂COOH

Glycine

glycine

898

C₄H₆O

cis-2-butenal

butenal2c

899

C₄H₆O

Cyclobutanone

cbutone

900

C₄H₆O

Furan, 2,3-dihydro-

furan23h

901

C₄H₆O

Furan, 2,5-dihydro-

furan25h

902

CH₂CHOCHCH₂

Vinyl ether

vinylether

903

CHOCHCHCH₃

2-Butenal

butenal2

904

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

905

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

906

C₂H₆N₂O

Urea, methyl-

c598505

907

C₃H₆O₂

1,3-Dioxolane

dioxolane

908

CH₃CH₂COOH

Propanoic Acid

propanoic

909

CH₃COOCH₃

methyl acetate

aame

910

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

911

C₃H₇NO

dimethylformamide

dmf

912

C₃H₇NO

Propanamide

propanam

913

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

914

C₄H₈O

Cyclobutanol

c2919235

915

C₄H₈O

Furan, tetrahydro-

thf

916

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

917

CH₃COCH₂CH₃

2-Butanone

buta2one

918

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

919

CHOCH₂CH₂CH₃

Butanal

butanal

920

C₃H₈O₂

1,3-Propanediol

c504632

921

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

922

C₃H₈O₂

Methane, dimethoxy-

c109875

923

C₃H₈O₂

Propylene glycol

c57556

924

C₃H₈S₂

1,3-Propanedithiol

c109808

925

C₄H₁₀O

1-Butanol

butanol1

926

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

927

C₄H₁₀O

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

butanol2

928

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

929

C₄H₁₀O

Propane, 2-methoxy-

c598538

930

C₄H₁₀O⁺

1-Butanol cation

butanol1+

931

C₂H₅SC₂H₅

Diethyl sulfide

etset

932

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

933

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

934

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

935

FNO₃

Fluorine nitrate

fno3

936

ClONO₂

Chlorine nitrate

clono2

937

BrONO₂

Bromine nitrate

brono2

938

TiCl₄

Titanium tetrachloride

ticl4

939

ClO₄^-

perchlorate anion

clo4-

940

BF₄^-

tetrafluoroboron anion

bf4-

941

ClFO₃

Perchloryl fluoride

clfo3

942

SO₂F₂

Sulfuryl fluoride

so2f2

943

SO₂Cl₂

Sulfuryl chloride

so2cl2

944

F₃NO

Nitrogen trifluoride oxide

f3no

945

F₃PO

Phosphoryl fluoride

pf3o

946

Cl₃PO

Phosphoryl chloride

pcl3o

947

CF₄

Carbon tetrafluoride

cf4

948

SiF₄

Silicon tetrafluoride

sif4

949

TiF₄

Titanium tetrafluoride

tif4

950

CFCl₃

Trichloromonofluoromethane

cfcl3

951

CCl₄⁺

Carbon tetrachloride cation

ccl4+

952

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

953

SiCl₄

Silane, tetrachloro-

sicl4

954

CF₃I

trifluoroiodomethane

cf3i

955

CBrCl₃

Methane, bromotrichloro-

cbrcl3

956

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

957

GeCl₄

Germanium Tetrachloride

gecl4

958

CBr₃I

tribromoiododmethane

cbr3i

959

C₂HF₃

Trifluoroethylene

c2hf3

960

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

961

CHClCCl₂

Trichloroethylene

chclccl2

962

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

963

HClO₄

perchloric acid

hclo4

964

HSO₃F

Fluorosulfonic acid

hso3f

965

CF₃OH

trifluoromethanol

cf3oh

966

CHClCCHCl

1,3-dichloroallene

chclcchcl

967

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

968

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

969

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

970

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

971

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

972

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

973

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

974

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

975

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

976

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

977

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

978

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

979

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

980

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

981

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

982

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

983

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

984

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

985

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

986

CH₃CClCHCH₃

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

bute2cl2e

987

CH₃CClCHCH₃

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

bute2cl2z

988

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

989

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

990

C₄H₉F

1-fluorobutane

butaf1

991

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

992

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

993

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

994

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

995

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

996

C₆H₂

hexatriyne

c6h2

997

C₆H₄

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

c6h4e

998

C₆H₄

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

c6h4z

999

C₆H₄

Benzyne

benzyne

1000

C₆H₅

phenyl

1001

C₆H₅^-

phenyl anion

phenyl-

1002

C₆H₆

2,4-Hexadiyne

hexadiyne

1003

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1004

C₆H₆

Trimethylenecycopropane

tmcp

1005

C₆H₆⁺

Benzene cation

c6h6+

1006

C₆H₈

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

c821078

1007

C₆H₈

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

c59660650

1008

C₆H₈

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

hexatri135

1009

C₆H₈

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

hetr234c

1010

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1011

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1012

C₆H₈

3-Methylenecyclopentene

c930267

1013

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1014

C₆H₈

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

c30830207

1015

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1016

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1017

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1018

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1019

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1020

C₆H₁₀

1,5-Hexadiene

c592427

1021

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1022

C₆H₁₀

1-Hexyne

hexyne1

1023

C₆H₁₀

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

hexdi24ee

1024

C₆H₁₀

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

hexdi24ez

1025

C₆H₁₀

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

hexdi24zz

1026

C₆H₁₀

2-Hexyne

c764352

1027

C₆H₁₀

cyclohexene

1028

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1029

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1030

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1031

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1032

C₆H₁₂

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

dmcb12t

1033

C₆H₁₂

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

dmcb13t

1034

C₆H₁₂

(E)-2-Hexene

e2hexene

1035

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1036

C₆H₁₂

(E)-hex-3-ene

e3hexene

1037

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1038

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1039

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1040

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1041

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1042

C₆H₁₂

3-methylenepentane

c760214

1043

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1044

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1045

C₆H₁₂

Cyclohexane

cyclohexane

1046

C₆H₁₂

Cyclopentane, methyl-

c96377

1047

C₆H₁₂

Ethylcyclobutane

c4806615

1048

C₆H₁₂

hex-1-ene

hexene1

1049

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1050

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1051

C₆H₁₄

Hexane

hexane

1052

C₆H₁₄

Pentane, 2-methyl-

penta2

1053

C₆H₁₄

Pentane, 3-methyl-

penta3

1054

C₄N₂

2-Butynedinitrile

c4n2

1055

C₄H₂N₂

Fumaronitrile

c4h2n2

1056

C₂H₂N₄

sym-tetrazine

ttz

1057

C₃H₃N₃

1,3,5-Triazine

triazine135

1058

CH₃N₅

5-Aminotetrazole

c4418615

1059

C₄H₄N₂

1,3-Diazine

diazine13

1060

C₄H₄N₂

Pyrazine

pyrazine

1061

C₄H₄N₂

Pyridazine

pyridazine

1062

C₄H₄N₂

Succinonitrile

c110612

1063

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1064

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1065

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1066

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1067

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1068

C₅H₅N

Pyridine

pyridine

1069

B₃N₃H₆

borazine

1070

C₆H₆

Fulvene

fulvene

1071

C₅H₆N⁺

Pyridinium

c5h6n

1072

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1073

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1074

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1075

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1076

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1077

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1078

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1079

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1080

C₅H₉N

Pentanenitrile

c110598

1081

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1082

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1083

C₅H₁₁N

Cyclopentanamine

cypentam

1084

C₅H₁₁N

Piperidine

piper

1085

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1086

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1087

Li₂CO₃

Lithium Carbonate

li2co3

1088

Na₂CO₃

Sodium Carbonate

na2co3

1089

C₂O₄^--

oxalate anion

c2o4

1090

C₂H₃NO₃

Oxamic acid

oxamic

1091

C₄H₄O₂

2(5H)-Furanone

furanone

1092

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1093

C₂H₄N₂O₂

Oxalamide

oxalamide

1094

C₂H₄CO₃

Ethylene carbonate

etco3

1095

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1096

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1097

C₄H₅NO

3-Methylisoxazole

isox3m

1098

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1099

C₄H₅NS

4-Methylthiazole

c693958

1100

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1101

C₅H₆O

2-methylfuran

furan2m

1102

C₅H₆O

3-Methylfuran

furan3m

1103

C₅H₆S

Thiophene, 2-methyl-

c554143

1104

C₅H₆S

Thiophene, 3-methyl-

c616444

1105

C₄H₆O₂

2,3-Butanedione

c431038

1106

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1107

C₄H₆O₂

Crotonic Acid

crot

1108

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1109

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1110

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1111

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1112

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1113

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1114

C₄H₆OS

Vinyl sulfoxide

c1115157

1115

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1116

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1117

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1118

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1119

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1120

C₄H₇NO

2-Pyrrolidinone

c616455

1121

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1122

C₄H₇NO

Methacrylamide

c79390

1123

C₄H₇NO

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

c1120645

1124

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1125

C₃H₇ONO

Propyl nitrite

prono

1126

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1127

CH₃CH(NH₂)COOH

Alanine

alanine

1128

CH₃NHCH₂COOH

Sarcosine

sarcosine

1129

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1130

NH₂COOC₂H₅

Urethane

urethane

1131

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1132

C₅H₈O

Cyclopentanone

c120923

1133

C₅H₈O

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

c1487156

1134

C₅H₈O

Methyl cyclopropyl ketone

c765435

1135

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1136

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1137

C₄H₈O₂

1,3-Dioxane

dioxan13

1138

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1139

C₄H₈O₂

1,4-Dioxane

dioxan14

1140

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1141

C₄H₈OS

s-Ethyl thioacetate

c625605

1142

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1143

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1144

C₄H₉NO

Butanamide

c541355

1145

C₄H₉NO

Propanamide, 2-methyl-

c563837

1146

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1147

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1148

C₅H₁₀O

2-methylbutyraldehyde

2meba

1149

C₅H₁₀O

2-Pentanone

mpk

1150

C₅H₁₀O

Cyclopentanol

c96413

1151

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1152

C₅H₁₀O

Pentanal

pal

1153

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1154

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1155

C₅H₁₀S

Cyclopentanethiol

c1679078

1156

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1157

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1158

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1159

C₄H₁₀O₂

1,3-Butanediol

budiol13

1160

C₄H₁₀O₂

1,4-Butanediol

budiol14

1161

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1162

C₄H₁₀OS

Diethyl sulfoxide

c70291

1163

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1164

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1165

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1166

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1167

C₅H₁₂O

1-Pentanol

pentanol1

1168

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1169

C₅H₁₂O

2-Pentanol

peol2

1170

C₅H₁₂O

3-Pentanol

pentan3ol

1171

C₅H₁₂O

Butane, 1-methoxy-

meobu

1172

C₅H₁₂O

Propane, 1-ethoxy-

proet

1173

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1174

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1175

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1176

C₅H₁₂S

1-Pentanethiol

c110667

1177

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1178

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1179

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1180

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1181

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1182

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1183

C₅H₁₂S

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

c6163640

1184

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1185

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1186

B₂F₄

Diboron tetrafluoride

b2f4

1187

B₂Cl₄

Diboron tetrachloride

b2cl4

1188

C₂F₄

Tetrafluoroethylene

c2f4

1189

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1190

C₂FCl₃

fluorotrichloroethene

c2fcl3

1191

C₂Cl₄

Tetrachloroethylene

c2cl4

1192

CF₃OF

Trifluoromethylhypofluorite

cf3of

1193

AsF₅

Arsenic pentafluoride

asf5

1194

PCl₅

Phosphorus pentachloride

pcl5

1195

SF₅

Sulfur pentafluoride

sf5

1196

SbCl₅

Antimony pentachloride

sbcl5

1197

BrF₅

bromine pentafluoride

brf5

1198

ClF₅

chlorinepentafluoride

clf5

1199

CF₃CHO

trifluoroacetaldehyde

cf3cho

1200

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1201

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1202

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1203

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1204

CF₃COOH

trifluoroacetic acid

cf3cooh

1205

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1206

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1207

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1208

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1209

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1210

C₄H₈Cl₂

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

c2211678

1211

C₄H₈Cl₂

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

c4028562

1212

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1213

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1214

C₆H₅CH₂

benzyl radical

benzyl

1215

C₆H₅CH₃

toluene

1216

C₇H₈

cycloheptatriene

cht

1217

C₇H₈

Norbornadiene

norbor

1218

C₇H₈

Quadricyclane

qucy

1219

C₇H₁₂

Norbornane

nor

1220

C₇H₁₄

cycloheptane

c7h14

1221

C₇H₁₆

2-methylhexane

2mhex

1222

C₇H₁₆

3-methylhexane

hex3m

1223

C₇H₁₆

heptane

1224

C₆H₇N

2-Methylpyridine

1225

C₆H₅NH₂

aniline

1226

C₆H₁₃N

2-Methylpiperidine

pip2m

1227

C₆H₁₃N

cyclohexanamine

cham

1228

C₆H₁₅N

triethylamine

tea

1229

N₂O₅

Dinitrogen pentoxide

n2o5

1230

C₄H₂O₃

Maleic Anhydride

malan

1231

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1232

C₆H₅O

phenoxy radical

phenoxy

1233

C₅H₅NO

2(1H)-Pyridinone

c72762006

1234

C₅H₅NO

2(3H)-Pyridinone

c9000048

1235

C₅H₅NO

2(5H)-Pyridinone

c9000037

1236

C₅H₅NO

2-Pyridinol

c109104

1237

C₅H₅NO

3(2H)-Pyridinone

c9000004

1238

C₅H₅NO

3(4H)-Pyridinone

c9000026

1239

C₅H₅NO

3(6H)-Pyridinone

c9000015

1240

C₅H₅NO

3-Pyridinol

c109002

1241

C₅H₅NO

4(1H)-Pryidinone

c9000060

1242

C₅H₅NO

4(3H)-Pryidinone

c9000059

1243

C₅H₅NO

4-Pyridinol

c626642

1244

C₆H₅OH

phenol

1245

C₆H₆O

2,4-Cyclohexadienone

c24599573

1246

C₆H₆O

2,5-Cyclohexadienone

c5664335

1247

C₆H₅SH

Benzenethiol

phsh

1248

HO₂CCHNH₂CH₂OH

Serine

serine

1249

C₅H₈O₂

Acetylacetone

acac

1250

C₄H₈O₂S

Sulfolane

sulfolane

1251

CH(C₂H₃)₃

trivinyl methane

tvm

1252

C₆H₁₀O

cyclohexanone

chexo

1253

C₆H₁₂O

hexanal

c6h12o

1254

C₃H₇OC₃H₇

di-n-propyl ether

propr

1255

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1256

PF₆^-

Hexafluorophosphate ion

pf6-

1257

SeF₆

Selenium hexafluoride

sef6

1258

SF₅Cl

sulfur chloropentafluoride

sf5cl

1259

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1260

CF₃CHCl₂

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

cf3chcl2

1261

CHCl₂CClF₂

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

chcl2cclf2

1262

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1263

C₆H₅F

Fluorobenzene

bzf

1264

C₆H₅Cl

chlorobenzene

bzcl

1265

C₆H₅Br

bromobenzene

bzbr

1266

C₈H₆

Calicene

calicene

1267

C₆H₅CCH

phenylacetylene

phac

1268

C₈H₆

benzocyclobutadiene

bcbd

1269

C₈H₆

Pentalene

pentalene

1270

C₆H₅CHCH₂

Styrene

styrene

1271

C₈H₈

cyclooctatetraene

cot

1272

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1273

CH₃C₆H₄CH₃

meta-xylene

mxylene

1274

CH₃C₆H₄CH₃

paraxylene

pxylene

1275

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1276

C₈H₁₆

cyclooctane

cyclooct

1277

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1278

C₈H₁₈

Octane

c8h18

1279

C₆H₅CN

phenyl cyanide

phcn

1280

C₆H₁₂N₂

Triethylenediamine

ted

1281

C₄O₄^--

squarate dianion

c4o4--

1282

S₈

Octasulfur

1283

C₆H₄O₂

parabenzoquinone

pbq

1284

C₄H₄N₂O₂

Uracil

uracil

1285

C₆H₅OCH₃

Anisole

anisole

1286

C₅H₉NO₂

Proline

proline

1287

C₆H₁₂O₂

Methyl pivalate

c598981

1288

C₆H₁₂O₂

Hexanoic acid

hexa

1289

C₄F₄

tetrafluorcyclobutadiene

c4f4

1290

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1291

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1292

CF₂ClCF₂Cl

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

cf2clcf2cl

1293

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1294

CF₂ClCFCl₂

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

cf2clcfcl2

1295

CF₃CCl₃

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

cf3ccl3

1296

C₂F₆

hexafluoroethane

c2f6

1297

IF₇

Iodine heptafluoride

if7

1298

C₆H₄F₂

metadifluorobenzene

mdfb

1299

C₆H₄F₂

orthodifluorobenzene

odfb

1300

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1301

C₉H₈

Indene

indene

1302

C₉H₈

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

snt

1303

C₉H₁₂

n-propyl benzene

prbz

1304

C(CN)₄

tetracyanomethane

c5n4

1305

C₅H₄N₄

purine

1306

C₈H₇N

Indole

indole

1307

C₃H₃N₃O₃

cyanuric acid

cyanuric

1308

C₆H₅NO₂

Nitrobenzene

c6h5no2

1309

C₆H₅COOH

benzoic acid

benzo

1310

CH₃COC₆H₅

acetophenone

acph

1311

C₃Cl₃N₃

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

c3cl3n3

1312

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1313

C₁₀H₈

Azulene

azu

1314

C₁₀H₁₆

adamantane

1315

C₆N₄

Tetracyanoethylene

tcne

1316

C₆N₄^-

tetracyanoethylene anion

tcne-

1317

C₁₀H₂₂

Decane

decane

1318

C₄F₆

perfluorobutadiene

c4f6

1319

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1320

C₃F₈

perfluoropropane

c3f8

1321

Fe(CO)₅

Iron pentacarbonyl

ipc

1322

Fe(C₅H₅)₂

ferrocene

fecp2

1323

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1324

C₁₂H₈

Acenaphthylene

acenaph

1325

C₁₂H₁₀

biphenyl

1326

C₁₂H₁₀

Heptalene

heptalene

1327

C₆H₁₂O₆

Inositol

inositol

1328

C₆F₆

hexafluorobenzene

c6f6

1329

C₁₄H₁₀

Anthracene

anth

1330

C₁₄H₁₀

Phenanthrene

phenanthrene

1331

C₁₂H₁₀N₂

azobenzene

1332

C₁₆H₁₀

Pyrene

pyrene

1333

C₁₈H₁₂

Tetracene

tetracene

1334

C₂₄H₁₂

Coronene

coronene

1335

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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