CCCBDB List of Species with completed calculations

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List of which calculations are completed at B2PLYP=FULLultrafine /3-21G*

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
7	He	Helium atom	¹S	K_h
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li^-	Lithium atom anion	¹S	K_h
12	K	Potassium atom	²S	K_h
13	LiH⁺	lithium hydride cation	²Σ	C_∞v
14	KH	Potassium hydride	¹Σ	C_∞v
15	MgH	magnesium monohydride	²Σ	C_∞v
16	ZnH⁺	Zinc, protonated
17	BeH₂⁺	Beryllium dihydride cation
18	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
19	Al^-	Aluminum atom anion	³P	K_h
20	Al⁺	Aluminum atom cation	¹S	K_h
21	Ga	Gallium atom	²P
22	Ga^-	Gallium atom anion	³P	O_h
23	Ga⁺	Gallium atom cation	¹S
24	BH	Boron monohydride	¹Σ	C_∞v
25	BH	Boron monohydride	³Π	C_∞v
26	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
27	GaH	Gallium monohydride	¹Σ	C_∞v
28	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
29	BH₃⁺	boron trihydride cation	²E^'	D_3h
30	BH₃⁺	boron trihydride cation	²B₂	C_2v
31	BH₃⁺	boron trihydride cation		C_2v
32	AlH₃	aluminum trihydride	¹A₁^'	D_3h
33	AlH₃^-	aluminum trihydride anion		C_3v
34	ScH₃	Scandium trihydride	¹A₁^'	D_3h
35	ScH₃	Scandium trihydride	¹A₁	C_3v
36	BH₄	borohydride	²B₂	C_2v
37	BH₄^-	borohydride anion	¹A₁	T_d
38	C	Carbon atom	³P₀	K_h
39	Si^-	Silicon atom anion	⁴S	K_h
40	Ge	Germanium atom	³P	K_h
41	Ge^-	Germanium anion	⁴S	K_h
42	Ge⁺	Germanium cation	²P	K_h
43	Sn⁺	Tin cation
44	CH	Methylidyne	²Π_1/2	C_∞v
45	SiH	Silylidyne	²Π	C_∞v
46	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
47	GeH	germylidene	²Π	C_∞v
48	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
49	CH₂	Methylene	³B₁	C_2v
50	CH₂	Methylene	³Σ_G	D_∞h
51	CH₂^-	methylene anion	²B₁	C_2v
52	CH₂⁺	methylene cation	²A₁	C_2v
53	CH₂⁺	methylene cation	²Π	D_∞h
54	GeH₂	germylene	¹A₁	C_2v
55	SiH₃	Silyl radical	²A₁	C_3v
56	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
57	GeH₃	Germyl radical	²A₁	C_3v
58	GeH₃⁺	germyl cation	¹A₁^'	D_3h
59	CH₄	Methane	¹A₁	T_d
60	CH₄^-	Methane anion	²A₁	T_d
61	CH₄^-	Methane anion	²A₁	C_3v
62	SiH₂D₂	silane-d2
63	SiH₄	Silane	¹A₁	T_d
64	SiH₄⁺	Silane cation	²B₁	C_2v
65	GeH₄	Germane	¹A₁	T_d
66	SiH₅⁺	Silane, protonated
67	N	Nitrogen atom	⁴S	K_h
68	V⁺	Vanadium atom cation	⁵D	K_h
69	As	Arsenic atomic	⁴S	K_h
70	As^-	Arsenic anion	³P	K_h
71	As⁺	Arsenic cation	³P	K_h
72	NH	Imidogen	¹Δ⁺	C_∞v
73	PH	phosphorus monohydride	³Σ^-	C_∞v
74	AsH	Arsenic monohydride	³Σ	C_∞v
75	NH₂	Amino radical	²B₁	C_2v
76	NH₂⁺	Amino cation	³B₁	C_2v
77	NH₂⁺	Amino cation	¹A₁	C_2v
78	NH₃	Ammonia	¹A₁	C_3v
79	NH₃^-	Ammonia anion	²A₁	C_3v
80	PH₃	Phosphine	¹A₁	C_3v
81	PH₃⁺	Phosphine cation	²A₁	C_3v
82	AsH₃	Arsine	¹A₁	C_3v
83	AsH₃⁺	Arsine cation	²A₁	C_3v
84	AsH₄⁺	Arsonium
85	NH₄	Ammonium radical
86	NH₄⁺	ammonium cation	¹A₁	T_d
87	PH₄	Phosphoranyl radical
88	O	Oxygen atom	³S	K_h
89	S	Sulfur atom	³P	K_h
90	S	Sulfur atom
91	S^-	Sulfur atom anion	²P	K_h
92	S⁺	Sulfur atom cation	⁴S	K_h
93	Se	Selenium atom	³P	K_h
94	Se^-	Selenium atom anion	²P	K_h
95	Se⁺	Selenium atom cation	⁴S	K_h
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	H₂O	Water	¹A₁	C_2v
107	H₂O^-	water anion	²A₁	C_2v
108	H₂O^-	water anion	²A^'	C_s
109	H₂O⁺	water cation	²B₁	C_2v
110	HDO	Water-d1	¹A₁	C_2v
111	H₂S	Hydrogen sulfide	¹A₁	C_2v
112	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
113	H₂Se	Hydrogen selenide	¹A₁	C_2v
114	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
115	H₃O⁺	hydronium cation	¹A₁	C_3v
116	H₃S⁺	Sulfonium cation	¹A₁	C_3v
117	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
118	F	Fluorine atom	²P	K_h
119	F^-	Fluorine atom anion	¹S	K_h
120	F⁺	Fluorine atom cation	³S	K_h
121	F⁺	Fluorine atom cation	¹D	K_h
122	Cl	Chlorine atom	²P	K_h
123	Cl^-	Chlorine atom anion	¹S	K_h
124	Cl⁺	Chlorine atom cation	³P	K_h
125	Cl⁺	Chlorine atom cation	¹D	K_h
126	Br	Bromine atom	²P	K_h
127	Br^-	Bromine atom anion	¹S	K_h
128	Br⁺	Bromine atom cation	³P	K_h
129	HF	Hydrogen fluoride	¹Σ	C_∞v
130	HF^-	hydrogen fluoride anion	²Σ	C_∞v
131	HF⁺	hydrogen fluoride cation	²Π	C_∞v
132	HCl	Hydrogen chloride	¹Σ	C_∞v
133	HCl^-	hydrogen chloride anion	²Σ	C_∞v
134	HCl⁺	hydrogen chloride cation	²Π	C_∞v
135	HBr	hydrogen bromide	¹Σ	C_∞v
136	HBr^-	hydrogen bromide anion	²Σ	C_∞v
137	HBr⁺	hydrogen bromide cation	²Π	C_∞v
138	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
139	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
140	Ne	Neon atom	¹S	K_h
141	Ne	Neon atom
142	Kr	Krypton atom	¹S	K_h
143	Kr⁺	Krypton cation	²P	K_h
144	HeLi⁺	Helium Lithium cation
145	ArH⁺	Argon hydride cation	¹Σ	C_∞v
146	KrH⁺	Protonated Krypton	¹Σ	C_∞v
147	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
148	Ni	Nickel atom	³F	K_h
149	NaLi	lithium sodium	¹Σ	C_∞v
150	Na₂	Sodium diatomic	¹Σ_g	D_∞h
151	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
152	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
153	NaK⁺	Sodium Potassium diatomic cation		1
154	BeMg	Beryllium Magnesium	¹Σ	C_∞v
155	LiAl	Lithium Aluminum
156	NaAl	Sodium aluminum	¹Σ	C_∞v
157	B₂⁺	Boron diatomic cation	²Π	D_∞h
158	BAl	Boron Aluminum	³Σ	C_∞v
159	BGa	Boron Gallium	³Σ	C_∞v
160	AlGa	Aluminum Gallium	³Σ	C_∞v
161	AlGa	Aluminum Gallium	¹Σ	C_∞v
162	HBBH	Diborane(2)	³Σ_G	D_∞h
163	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
164	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
165	B₂H₆	Diborane	¹A_g	D_2h
166	B₂H₆⁺	Diborane cation
167	CaC	Calcium monocarbide
168	BSi	Boron silicide	⁴Σ	C_∞v
169	BSi	Boron silicide	²Σ	C_∞v
170	GeC	Germanium monocarbide	¹Σ	C_∞v
171	SiGe	Silicon Germanium
172	SiGe	Silicon Germanium
173	C₂H	Ethynyl radical	²Σ	C_∞v
174	C₂H^-	Ethynyl anion	¹Σ	C_∞v
175	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
176	C₂H₂⁺	acetylene cation
177	H₂CC^-	vinylidene anion
178	HCCH^-	acetylene anion
179	HCCH^-	acetylene anion
180	Si₂H₂	disilyne
181	Si₂H₂	disilyne
182	Si₂H₂	disilyne
183	CH₃Li	methyl lithium	¹A₁	C_3v
184	CH₂BH	methyleneborane	¹A₁	C_2v
185	C₂H₃	vinyl	²A^'	C_s
186	C₂H₃^-	vinyl anion	¹A^'	C_s
187	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
188	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
189	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
190	C₂H₄⁺	Ethylene cation	²B₃	D₂
191	Si₂H₄	Disilene
192	Si₂H₄	Disilene
193	Si₂H₄	Disilene
194	CH₃BH₂	methylborane	¹A^'	C_s
195	C₂H₅	Ethyl radical	²A^'	C_s
196	C₂H₆	Ethane	¹A_1g	D_3d
197	C₂H₆⁺	ethane cation	²B_g	C_2h
198	C₂H₆⁺	ethane cation	²A_1g	D_3d
199	Si₂H₆	disilane	¹E_u	D_3d
200	LiN	Lithium Nitride	³Σ	C_∞v
201	LiP	Lithium monophosphide
202	LiP	Lithium monophosphide
203	MgN	Magnesium Nitride
204	MgN	Magnesium Nitride
205	BP	Boron monophosphide	³Π	C_∞v
206	BP	Boron monophosphide	¹Σ	C_∞v
207	GaP	Gallium monophosphide	³Σ	C_∞v
208	GaP	Gallium monophosphide	¹Σ	C_∞v
209	GaAs	Gallium arsenide	³Π
210	GaAs	Gallium arsenide	¹Σ
211	CN	Cyano radical	²Σ	C_∞v
212	SiP	Silicon monophosphide	²Π	C_∞v
213	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
214	N₂	Nitrogen diatomic
215	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
216	PN	Phosphorus mononitride	¹Σ	C_∞v
217	HCN	Hydrogen cyanide	¹Σ	C_∞v
218	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
219	HNC⁺	hydrogen isocyanide cation
220	HCP⁺	Phosphaethyne cation
221	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
222	LiNH₂	lithium amide
223	HBNH	Boranimine	¹Σ	C_∞v
224	H₂NN	Isodiazene
225	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
226	N₂H₂⁺	trans-diazene cation
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	MgS⁺	magnesium sulfide cation	²Π	C_∞v
245	CaS	Calcium sulfide	¹Σ	C_∞v
246	BO	boron monoxide	²Σ	C_∞v
247	GaO	Gallium monoxide	²Σ	C_∞v
248	GaS	Gallium monosulfide
249	CO	Carbon monoxide	¹Σ	C_∞v
250	CO^-	carbon monoxide anion	²Π	C_∞v
251	CO⁺	carbon monoxide cation	²Σ	C_∞v
252	SiO	Silicon monoxide	¹Σ	C_∞v
253	SiS	silicon monosulfide	¹Σ	C_∞v
254	CSe	Carbon monoselenide	¹Σ	C_∞v
255	GeO	Germanium monoxide	¹Σ	C_∞v
256	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
257	GeS	Germanium monosulfide	¹Σ	C_∞v
258	SiSe	Silicon Monoselenide
259	SiSe⁺	Silicon Monoselenide cation
260	GeSe	Germanium monoselenide
261	NO	Nitric oxide	²Π	C_∞v
262	NO^-	nitric oxide anion	³Σ	C_∞v
263	NO⁺	nitric oxide cation	¹Σ	C_∞v
264	NS	Mononitrogen monosulfide	²Π	C_∞v
265	PO	Phosphorus monoxide	²Π	C_∞v
266	PS	phosphorus sulfide	²Σ	C_∞v
267	NSe	Nitrogen monoselenide	²Π	C_∞v
268	AsS	Arsenic monosulfide	²Π	C_∞v
269	PSe	Phosphorus monoselenide	²Π	C_∞v
270	AsSe	Arsenic monoselenide	²Π	C_∞v
271	O₂^-	oxygen diatomic anion	²Π	D_∞h
272	SO	Sulfur monoxide	³Σ	C_∞v
273	SO	Sulfur monoxide	¹Σ	C_∞v
274	SO⁺	sulfur monoxide cation	²Π	C_∞v
275	S₂	Sulfur diatomic	³Σ_g	D_∞h
276	SeO	Selenium monoxide	³Σ	C_∞v
277	Se₂	Selenium diatomic	³Σ_g	D_∞h
278	LiOH	lithium hydroxide	¹Σ	C_∞v
279	KOH	Potassium hydroxide	¹Σ	C_∞v
280	BeOH	beryllium monohydroxide	²A^'	C_s
281	HBO	Boron hydride oxide	¹Σ	C_∞v
282	HBS	hydrogen boron sulfide	¹Σ	C_∞v
283	COH	Hydroxymethylidyne
284	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
285	HCO	Formyl radical	²A^'	C_s
286	HCO^-	formyl anion	¹A^'	C_s
287	HCO⁺	Formyl cation	¹Σ	C_∞v
288	HNO	Nitrosyl hydride	¹A^'	C_s
289	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
290	NOH	Hydroxyimidogen	³A^"	C_s
291	NOH⁺	O-protonated nitric oxide	²A^'	C_s
292	HO₂⁺	Hydroperoxy cation	³A^"	C_s
293	HSO⁺	Sulfur Monoxide, S-protonated
294	SOH	Sulfur Hydroxide
295	SOH⁺	Sulfur Monoxide, protonated
296	H₂CO^-	formaldehyde anion	²A^'	C_s
297	H₂CO^-	formaldehyde anion
298	H₂CO⁺	formaldehyde cation	²B₂	C_2v
299	H₂CS	Thioformaldehyde	¹A₁	C_2v
300	H₂CS^-	thioformaldehyde anion
301	H₂CS^-	thioformaldehyde anion
302	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
303	H₂CSe	Selenoformaldehyde
304	H₂NO	nitroxide	²B₁	C_2v
305	H₂NO	nitroxide	²A^'	C_s
306	H₂O₂	Hydrogen peroxide	¹A	C₂
307	H₂OO	water oxide
308	HOSH	hydrogen thioperoxide
309	H₂S₂	Disulfane	¹A	C₂
310	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
311	H₂Se₂	hydrogen diselenide
312	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
313	CH₃O^-	methoxy anion	¹A₁	C_3v
314	CH₃O⁺	Methoxy cation	³A₁	C_3v
315	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
316	NH₂OH	hydroxylamine	¹A^'	C_s
317	NH₂OH⁺	Hydroxylamine cation
318	NH₂SH	Thiohydroxylamine
319	NH₂SH	Thiohydroxylamine
320	NH₃S	sulfidoazane
321	CH₃OH	Methyl alcohol	¹A^'	C_s
322	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
323	CH₃SH	Methanethiol	¹A^'	C_s
324	CH₃SH⁺	Methanethiol cation	²A^"	C_s
325	SiH₃OH	silanol
326	NH₂OH₂⁺	protonated hydroxylamine
327	NH₃OH⁺	N-protonated hydroxylamine
328	H₂OH₂O	water dimer	¹A^'	C_s
329	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
330	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
331	LiF	lithium fluoride	¹Σ	C_∞v
332	LiCl	lithium chloride	¹Σ	C_∞v
333	LiCl⁺	lithium chloride cation	²Π	C_∞v
334	NaF⁺	sodium fluoride cation	²Σ	C_∞v
335	LiBr	Lithium Bromide	¹Σ	C_∞v
336	LiF⁺	lithium fluoride cation	²Π	C_∞v
337	TiCl	Titanium Monochloride	⁴Σ	C_∞v
338	ZnF	Zinc monofluoride	²Σ	C_∞v
339	CaBr	Calcium monobromide
340	BF	Boron monofluoride	¹Σ	C_∞v
341	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
342	GaF	Gallium monofluoride	¹Σ	C_∞v
343	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
344	AlBr	Aluminum monobromide
345	GaCl	Gallium monochloride	¹Σ_G	C_∞v
346	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
347	GaBr	Gallium monobromide
348	CF	Fluoromethylidyne	²Π	C_∞v
349	SiF	silicon monofluoride	²Π	C_∞v
350	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
351	SiCl	Clorosilylidyne	²Π	C_∞v
352	CBr	Carbon monobromide	²Π	C_∞v
353	GeF	Germanium monofluoride	²Π	C_∞v
354	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
355	GeCl	Germanium monochloride	²Π	C_∞v
356	GeCl⁺	Germanium monochloride cation
357	SiBr	Silicon monobromide	²Π	C_∞v
358	SiBr⁺	Silicon monobromide cation
359	NCl	nitrogen monochloride	³Σ	C_∞v
360	AsCl	Arsenic monochloride	³Σ	C_∞v
361	PBr	Phosphorus monobromide
362	FO	Oxygen monofluoride	²Π	C_∞v
363	ClO	Monochlorine monoxide	²Π	C_∞v
364	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
365	SF	Monosulfur monofluoride	²Π	C_∞v
366	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
367	SCl	sulfur monochloride	²Π	C_∞v
368	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
369	BrO	Bromine monoxide	²Π	C_∞v
370	BrO⁺	Bromine monoxide cation
371	SBr	Sulfur monobromide radical
372	SBr⁺	Sulfur monobromide cation
373	SeBr	Selenium monobromide
374	BrCl	Bromine monochloride	¹Σ	C_∞v
375	F₂	Fluorine diatomic	¹Σ_g	D_∞h
376	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
377	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
378	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
379	ClF⁺	clorine monofluoride cation	²Π	C_∞v
380	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
381	BrF	Bromine monofluoride	¹Σ	C_∞v
382	Br₂	Bromine diatomic	¹Σ_g	D_∞h
383	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
384	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
385	HCF	Fluoromethylene	¹A^'	C_s
386	HCF	Fluoromethylene	³A^"	C_s
387	HSiF	fluorosilylene
388	HSiCl	Chlorosilylene
389	HSiBr	monobromosilylene
390	HOF	Hypofluorous acid	¹A^'	C_s
391	HOCl	hypochlorous acid	¹A^'	C_s
392	HOCl⁺	hypochlorous acid cation
393	F₂H⁺	Fluorine, protonated	¹A^'	C_s
394	ClFH⁺	Chlorine fluoride, F-protonated
395	FClH⁺	Chlorine fluoride, Cl-protonated
396	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
397	CH₂Br	bromomethyl radical
398	CH₂F	fluoromethyl radical	²A	C_s
399	CH₂F⁺	fluoromethyl cation
400	CH₂Cl⁺	chloromethyl cation
401	CH₂Cl	chloromethyl radical	²A^'	C_s
402	CH₂Cl	chloromethyl radical	²B₁	C_2v
403	NH₂Cl	chloramine	¹A^'	C_s
404	CH₃F⁺	methyl fluoride cation
405	CH₃F	Methyl fluoride	¹A₁	C_3v
406	CH₃Cl	Methyl chloride	¹A₁	C_3v
407	CH₃Cl⁺	Methyl chloride cation
408	SiH₃F	monofluorosilane	¹A₁	C_3v
409	SiH₃Cl	chlorosilane	¹A₁	C₁
410	CH₃Br	methyl bromide	¹A₁	C_3v
411	GeH₃F	monofluorogermane
412	GeH₃Cl	monochlorogermane
413	SiH₃Br	bromosilane	¹A₁	C_3v
414	NH₃Cl⁺	protonated monochloroammonia
415	CH₃ClH⁺	methyl chloride, protonated
416	NH₄Cl	Ammonium chloride
417	LiNe⁺	Lithium Neon cation
418	Ar₂	Argon diatomic	¹S_g	D_∞h
419	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
420	C₃	carbon trimer	¹Σ_g	D_∞h
421	C₃	carbon trimer	¹A₁	C_2v
422	SiC₂	Silicon dicarbide
423	C₃H₄	cyclopropene	¹A₁	C_2v
424	CH₂CCH₂	allene	¹A₁	D_2d
425	CH₃CCH	propyne	¹A^'	C_3v
426	CH₂CHCH₃	Propene	¹A^'	C_s
427	C₃H₇	n-Propyl radical	²A^"	C₁
428	C₃H₇⁺	cyclopropane, protonated
429	CH₃CHCH₃	Isopropyl radical	²A	C₂
430	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
431	CH₃CHCH₃⁺	Isopropyl cation
432	C₃H₈	Propane	¹A₁	C_2v
433	Si₃H₈	trisilane
434	LiCN	lithium cyanide	¹Σ	C*V LiCN
435	KCN	Potassium cyanide	¹Σ	C_∞v
436	KCN	Potassium cyanide	¹Σ	C_∞v
437	KCN	Potassium cyanide	¹A^'	C_s
438	ZnCN	Zinc monocyanide	²Σ	C_∞v
439	ZnNC	Zinc isocyanide	²Σ	C_∞v
440	AlCN	Aluminum monocyanide
441	AlNC	Aluminum isocyanide
442	CNN	Diazocarbene
443	N₃	azide radical	²Π_g	D_∞h
444	N₃⁺	azide cation	³Σ_g	D_∞h
445	N₃⁺	azide cation	³Σ	C_∞v
446	HCNN	diazomethyl radical
447	HN₃	hydrogen azide	¹A^'	C_s
448	HN₃⁺	Hydrazoic acid cation
449	HNCNH	diiminomethane	¹A	C₂
450	HNNNH⁺	1,2-Triazadienium
451	NH₂NN⁺	hydrazoic acid, protonated
452	CH₃CN	Acetonitrile	¹A₁	C_3v
453	CH₃CN^-	acetonitrile anion	²E	C_3v
454	CH₃CN^-	acetonitrile anion	²A^'	C_s
455	CHNCH₂	2H-Azirine
456	CHNHCH	1H-Azirine
457	H₂CCNH	Ethenimine
458	H₂CNCH	methyleneaminomethylene
459	HCCNH₂	Ethynamine
460	HCNCH₂⁺	2H-Azirine cation
461	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
462	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
463	NH₂CNH⁺	cyanamide, cn protonated
464	NH₃CN⁺	cyanamide, amine protonated
465	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
466	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
467	CH₃CH₂NH₂	Ethylamine
468	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
469	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
470	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
471	Li₂O	dilithium oxide	¹Σ_g	D_∞h
472	Na₂O	disodium monoxide	¹Σ_g	Linear
473	Na₂O	disodium monoxide	¹A₁	C_2v
474	Na₂S	Sodium sulfide
475	Na₂S	Sodium sulfide
476	LiO₂	Lithium dioxide
477	NaO₂	Sodium superoxide
478	NCO	isocyanato radical	²Π	C_∞v
479	N₂O	Nitrous oxide	¹Σ	C_∞v
480	N₂O^-	Nitrous oxide anion	²A^'	C_s
481	OCS	Carbonyl sulfide	¹Σ	C_∞v
482	CS₂	Carbon disulfide	¹Σ_g	D_∞h
483	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
484	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
485	OCSe	Carbonyl selenide	¹Σ	C_∞v
486	SCSe	Carbon sulfide selenide
487	NO₂	Nitrogen dioxide	²A₁	C_2v
488	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
489	NSO	sulfinyl amidogen
490	SNO	Nitrogen oxide sulfide
491	O₃	Ozone	¹A₁	C_s
492	SO₂	Sulfur dioxide	¹A₁	C_2v
493	SSO	Disulfur monoxide	¹A^'	C_s
494	S₃	Sulfur trimer	¹A₁	C_2v
495	S₃	Sulfur trimer
496	SeO₂	Selenium dioxide	¹A₁	C_2v
497	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
498	HCCO	ketenyl radical	²Π	C_∞v
499	HCCO	ketenyl radical	²A^"	C_s
500	HCNO	fulminic acid	¹Σ	C_∞v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_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

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

²E^'

D_3h

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

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Si^-

Silicon atom anion

⁴S

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

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

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

GeH₂

germylene

¹A₁

C_2v

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

SiH₄⁺

Silane cation

²B₁

C_2v

GeH₄

Germane

¹A₁

T_d

SiH₅⁺

Silane, protonated

Nitrogen 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

Imidogen

¹Δ⁺

C_∞v

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

NH₃

Ammonia

¹A₁

C_3v

NH₃^-

Ammonia anion

²A₁

C_3v

PH₃

Phosphine

¹A₁

C_3v

PH₃⁺

Phosphine cation

²A₁

C_3v

AsH₃

Arsine

¹A₁

C_3v

AsH₃⁺

Arsine cation

²A₁

C_3v

AsH₄⁺

Arsonium

NH₄

Ammonium radical

NH₄⁺

ammonium cation

¹A₁

T_d

PH₄

Phosphoranyl radical

Oxygen atom

³S

K_h

Sulfur atom

³P

K_h

Sulfur atom

S^-

Sulfur atom anion

²P

K_h

S⁺

Sulfur atom cation

⁴S

K_h

Selenium atom

³P

K_h

Se^-

Selenium atom anion

²P

K_h

Se⁺

Selenium atom cation

⁴S

K_h

Hydroxyl radical

²Π

C_∞v

OH^-

hydroxide anion

¹Σ

C_∞v

OH⁺

hydoxyl cation

³Σ

C_∞v

HS^-

mercapto anion

¹Σ

C_∞v

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

H₂O

Water

¹A₁

C_2v

107

H₂O^-

water anion

²A₁

C_2v

108

H₂O^-

water anion

²A^'

C_s

109

H₂O⁺

water cation

²B₁

C_2v

110

HDO

Water-d1

¹A₁

C_2v

111

H₂S

Hydrogen sulfide

¹A₁

C_2v

112

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

113

H₂Se

Hydrogen selenide

¹A₁

C_2v

114

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

115

H₃O⁺

hydronium cation

¹A₁

C_3v

116

H₃S⁺

Sulfonium cation

¹A₁

C_3v

117

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

118

Fluorine atom

²P

K_h

119

F^-

Fluorine atom anion

¹S

K_h

120

F⁺

Fluorine atom cation

³S

K_h

121

F⁺

Fluorine atom cation

¹D

K_h

122

Chlorine atom

²P

K_h

123

Cl^-

Chlorine atom anion

¹S

K_h

124

Cl⁺

Chlorine atom cation

³P

K_h

125

Cl⁺

Chlorine atom cation

¹D

K_h

126

Bromine atom

²P

K_h

127

Br^-

Bromine atom anion

¹S

K_h

128

Br⁺

Bromine atom cation

³P

K_h

129

Hydrogen fluoride

¹Σ

C_∞v

130

HF^-

hydrogen fluoride anion

²Σ

C_∞v

131

HF⁺

hydrogen fluoride cation

²Π

C_∞v

132

HCl

Hydrogen chloride

¹Σ

C_∞v

133

HCl^-

hydrogen chloride anion

²Σ

C_∞v

134

HCl⁺

hydrogen chloride cation

²Π

C_∞v

135

HBr

hydrogen bromide

¹Σ

C_∞v

136

HBr^-

hydrogen bromide anion

²Σ

C_∞v

137

HBr⁺

hydrogen bromide cation

²Π

C_∞v

138

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

139

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

140

Neon atom

¹S

K_h

141

Neon atom

142

Krypton atom

¹S

K_h

143

Kr⁺

Krypton cation

²P

K_h

144

HeLi⁺

Helium Lithium cation

145

ArH⁺

Argon hydride cation

¹Σ

C_∞v

146

KrH⁺

Protonated Krypton

¹Σ

C_∞v

147

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

148

Nickel atom

³F

K_h

149

NaLi

lithium sodium

¹Σ

C_∞v

150

Na₂

Sodium diatomic

¹Σ_g

D_∞h

151

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

152

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

153

NaK⁺

Sodium Potassium diatomic cation

154

BeMg

Beryllium Magnesium

¹Σ

C_∞v

155

LiAl

Lithium Aluminum

156

NaAl

Sodium aluminum

¹Σ

C_∞v

157

B₂⁺

Boron diatomic cation

²Π

D_∞h

158

BAl

Boron Aluminum

³Σ

C_∞v

159

BGa

Boron Gallium

³Σ

C_∞v

160

AlGa

Aluminum Gallium

³Σ

C_∞v

161

AlGa

Aluminum Gallium

¹Σ

C_∞v

162

HBBH

Diborane(2)

³Σ_G

D_∞h

163

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

164

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

165

B₂H₆

Diborane

¹A_g

D_2h

166

B₂H₆⁺

Diborane cation

167

CaC

Calcium monocarbide

168

BSi

Boron silicide

⁴Σ

C_∞v

169

BSi

Boron silicide

²Σ

C_∞v

170

GeC

Germanium monocarbide

¹Σ

C_∞v

171

SiGe

Silicon Germanium

172

SiGe

Silicon Germanium

173

C₂H

Ethynyl radical

²Σ

C_∞v

174

C₂H^-

Ethynyl anion

¹Σ

C_∞v

175

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

176

C₂H₂⁺

acetylene cation

177

H₂CC^-

vinylidene anion

178

HCCH^-

acetylene anion

179

HCCH^-

acetylene anion

180

Si₂H₂

disilyne

181

Si₂H₂

disilyne

182

Si₂H₂

disilyne

183

CH₃Li

methyl lithium

¹A₁

C_3v

184

CH₂BH

methyleneborane

¹A₁

C_2v

185

C₂H₃

vinyl

²A^'

C_s

186

C₂H₃^-

vinyl anion

¹A^'

C_s

187

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

188

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

189

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

190

C₂H₄⁺

Ethylene cation

²B₃

D₂

191

Si₂H₄

Disilene

192

Si₂H₄

Disilene

193

Si₂H₄

Disilene

194

CH₃BH₂

methylborane

¹A^'

C_s

195

C₂H₅

Ethyl radical

²A^'

C_s

196

C₂H₆

Ethane

¹A_1g

D_3d

197

C₂H₆⁺

ethane cation

²B_g

C_2h

198

C₂H₆⁺

ethane cation

²A_1g

D_3d

199

Si₂H₆

disilane

¹E_u

D_3d

200

LiN

Lithium Nitride

³Σ

C_∞v

201

LiP

Lithium monophosphide

202

LiP

Lithium monophosphide

203

MgN

Magnesium Nitride

204

MgN

Magnesium Nitride

205

Boron monophosphide

³Π

C_∞v

206

Boron monophosphide

¹Σ

C_∞v

207

GaP

Gallium monophosphide

³Σ

C_∞v

208

GaP

Gallium monophosphide

¹Σ

C_∞v

209

GaAs

Gallium arsenide

³Π

210

GaAs

Gallium arsenide

¹Σ

211

Cyano radical

²Σ

C_∞v

212

SiP

Silicon monophosphide

²Π

C_∞v

213

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

214

N₂

Nitrogen diatomic

215

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

216

Phosphorus mononitride

¹Σ

C_∞v

217

HCN

Hydrogen cyanide

¹Σ

C_∞v

218

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

219

HNC⁺

hydrogen isocyanide cation

220

HCP⁺

Phosphaethyne cation

221

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

222

LiNH₂

lithium amide

223

HBNH

Boranimine

¹Σ

C_∞v

224

H₂NN

Isodiazene

225

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

226

N₂H₂⁺

trans-diazene cation

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

MgS⁺

magnesium sulfide cation

²Π

C_∞v

245

CaS

Calcium sulfide

¹Σ

C_∞v

246

boron monoxide

²Σ

C_∞v

247

GaO

Gallium monoxide

²Σ

C_∞v

248

GaS

Gallium monosulfide

249

Carbon monoxide

¹Σ

C_∞v

250

CO^-

carbon monoxide anion

²Π

C_∞v

251

CO⁺

carbon monoxide cation

²Σ

C_∞v

252

SiO

Silicon monoxide

¹Σ

C_∞v

253

SiS

silicon monosulfide

¹Σ

C_∞v

254

CSe

Carbon monoselenide

¹Σ

C_∞v

255

GeO

Germanium monoxide

¹Σ

C_∞v

256

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

257

GeS

Germanium monosulfide

¹Σ

C_∞v

258

SiSe

Silicon Monoselenide

259

SiSe⁺

Silicon Monoselenide cation

260

GeSe

Germanium monoselenide

261

Nitric oxide

²Π

C_∞v

262

NO^-

nitric oxide anion

³Σ

C_∞v

263

NO⁺

nitric oxide cation

¹Σ

C_∞v

264

Mononitrogen monosulfide

²Π

C_∞v

265

Phosphorus monoxide

²Π

C_∞v

266

phosphorus sulfide

²Σ

C_∞v

267

NSe

Nitrogen monoselenide

²Π

C_∞v

268

AsS

Arsenic monosulfide

²Π

C_∞v

269

PSe

Phosphorus monoselenide

²Π

C_∞v

270

AsSe

Arsenic monoselenide

²Π

C_∞v

271

O₂^-

oxygen diatomic anion

²Π

D_∞h

272

Sulfur monoxide

³Σ

C_∞v

273

Sulfur monoxide

¹Σ

C_∞v

274

SO⁺

sulfur monoxide cation

²Π

C_∞v

275

S₂

Sulfur diatomic

³Σ_g

D_∞h

276

SeO

Selenium monoxide

³Σ

C_∞v

277

Se₂

Selenium diatomic

³Σ_g

D_∞h

278

LiOH

lithium hydroxide

¹Σ

C_∞v

279

KOH

Potassium hydroxide

¹Σ

C_∞v

280

BeOH

beryllium monohydroxide

²A^'

C_s

281

HBO

Boron hydride oxide

¹Σ

C_∞v

282

HBS

hydrogen boron sulfide

¹Σ

C_∞v

283

COH

Hydroxymethylidyne

284

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

285

HCO

Formyl radical

²A^'

C_s

286

HCO^-

formyl anion

¹A^'

C_s

287

HCO⁺

Formyl cation

¹Σ

C_∞v

288

HNO

Nitrosyl hydride

¹A^'

C_s

289

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

290

NOH

Hydroxyimidogen

³A^"

C_s

291

NOH⁺

O-protonated nitric oxide

²A^'

C_s

292

HO₂⁺

Hydroperoxy cation

³A^"

C_s

293

HSO⁺

Sulfur Monoxide, S-protonated

294

SOH

Sulfur Hydroxide

295

SOH⁺

Sulfur Monoxide, protonated

296

H₂CO^-

formaldehyde anion

²A^'

C_s

297

H₂CO^-

formaldehyde anion

298

H₂CO⁺

formaldehyde cation

²B₂

C_2v

299

H₂CS

Thioformaldehyde

¹A₁

C_2v

300

H₂CS^-

thioformaldehyde anion

301

H₂CS^-

thioformaldehyde anion

302

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

303

H₂CSe

Selenoformaldehyde

304

H₂NO

nitroxide

²B₁

C_2v

305

H₂NO

nitroxide

²A^'

C_s

306

H₂O₂

Hydrogen peroxide

¹A

C₂

307

H₂OO

water oxide

308

HOSH

hydrogen thioperoxide

309

H₂S₂

Disulfane

¹A

C₂

310

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

311

H₂Se₂

hydrogen diselenide

312

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

313

CH₃O^-

methoxy anion

¹A₁

C_3v

314

CH₃O⁺

Methoxy cation

³A₁

C_3v

315

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

316

NH₂OH

hydroxylamine

¹A^'

C_s

317

NH₂OH⁺

Hydroxylamine cation

318

NH₂SH

Thiohydroxylamine

319

NH₂SH

Thiohydroxylamine

320

NH₃S

sulfidoazane

321

CH₃OH

Methyl alcohol

¹A^'

C_s

322

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

323

CH₃SH

Methanethiol

¹A^'

C_s

324

CH₃SH⁺

Methanethiol cation

²A^"

C_s

325

SiH₃OH

silanol

326

NH₂OH₂⁺

protonated hydroxylamine

327

NH₃OH⁺

N-protonated hydroxylamine

328

H₂OH₂O

water dimer

¹A^'

C_s

329

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

330

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

331

LiF

lithium fluoride

¹Σ

C_∞v

332

LiCl

lithium chloride

¹Σ

C_∞v

333

LiCl⁺

lithium chloride cation

²Π

C_∞v

334

NaF⁺

sodium fluoride cation

²Σ

C_∞v

335

LiBr

Lithium Bromide

¹Σ

C_∞v

336

LiF⁺

lithium fluoride cation

²Π

C_∞v

337

TiCl

Titanium Monochloride

⁴Σ

C_∞v

338

ZnF

Zinc monofluoride

²Σ

C_∞v

339

CaBr

Calcium monobromide

340

Boron monofluoride

¹Σ

C_∞v

341

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

342

GaF

Gallium monofluoride

¹Σ

C_∞v

343

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

344

AlBr

Aluminum monobromide

345

GaCl

Gallium monochloride

¹Σ_G

C_∞v

346

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

347

GaBr

Gallium monobromide

348

Fluoromethylidyne

²Π

C_∞v

349

SiF

silicon monofluoride

²Π

C_∞v

350

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

351

SiCl

Clorosilylidyne

²Π

C_∞v

352

CBr

Carbon monobromide

²Π

C_∞v

353

GeF

Germanium monofluoride

²Π

C_∞v

354

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

355

GeCl

Germanium monochloride

²Π

C_∞v

356

GeCl⁺

Germanium monochloride cation

357

SiBr

Silicon monobromide

²Π

C_∞v

358

SiBr⁺

Silicon monobromide cation

359

NCl

nitrogen monochloride

³Σ

C_∞v

360

AsCl

Arsenic monochloride

³Σ

C_∞v

361

PBr

Phosphorus monobromide

362

Oxygen monofluoride

²Π

C_∞v

363

ClO

Monochlorine monoxide

²Π

C_∞v

364

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

365

Monosulfur monofluoride

²Π

C_∞v

366

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

367

SCl

sulfur monochloride

²Π

C_∞v

368

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

369

BrO

Bromine monoxide

²Π

C_∞v

370

BrO⁺

Bromine monoxide cation

371

SBr

Sulfur monobromide radical

372

SBr⁺

Sulfur monobromide cation

373

SeBr

Selenium monobromide

374

BrCl

Bromine monochloride

¹Σ

C_∞v

375

F₂

Fluorine diatomic

¹Σ_g

D_∞h

376

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

377

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

378

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

379

ClF⁺

clorine monofluoride cation

²Π

C_∞v

380

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

381

BrF

Bromine monofluoride

¹Σ

C_∞v

382

Br₂

Bromine diatomic

¹Σ_g

D_∞h

383

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

384

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

385

HCF

Fluoromethylene

¹A^'

C_s

386

HCF

Fluoromethylene

³A^"

C_s

387

HSiF

fluorosilylene

388

HSiCl

Chlorosilylene

389

HSiBr

monobromosilylene

390

HOF

Hypofluorous acid

¹A^'

C_s

391

HOCl

hypochlorous acid

¹A^'

C_s

392

HOCl⁺

hypochlorous acid cation

393

F₂H⁺

Fluorine, protonated

¹A^'

C_s

394

ClFH⁺

Chlorine fluoride, F-protonated

395

FClH⁺

Chlorine fluoride, Cl-protonated

396

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

397

CH₂Br

bromomethyl radical

398

CH₂F

fluoromethyl radical

²A

C_s

399

CH₂F⁺

fluoromethyl cation

400

CH₂Cl⁺

chloromethyl cation

401

CH₂Cl

chloromethyl radical

²A^'

C_s

402

CH₂Cl

chloromethyl radical

²B₁

C_2v

403

NH₂Cl

chloramine

¹A^'

C_s

404

CH₃F⁺

methyl fluoride cation

405

CH₃F

Methyl fluoride

¹A₁

C_3v

406

CH₃Cl

Methyl chloride

¹A₁

C_3v

407

CH₃Cl⁺

Methyl chloride cation

408

SiH₃F

monofluorosilane

¹A₁

C_3v

409

SiH₃Cl

chlorosilane

¹A₁

C₁

410

CH₃Br

methyl bromide

¹A₁

C_3v

411

GeH₃F

monofluorogermane

412

GeH₃Cl

monochlorogermane

413

SiH₃Br

bromosilane

¹A₁

C_3v

414

NH₃Cl⁺

protonated monochloroammonia

415

CH₃ClH⁺

methyl chloride, protonated

416

NH₄Cl

Ammonium chloride

417

LiNe⁺

Lithium Neon cation

418

Ar₂

Argon diatomic

¹S_g

D_∞h

419

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

420

C₃

carbon trimer

¹Σ_g

D_∞h

421

C₃

carbon trimer

¹A₁

C_2v

422

SiC₂

Silicon dicarbide

423

C₃H₄

cyclopropene

¹A₁

C_2v

424

CH₂CCH₂

allene

¹A₁

D_2d

425

CH₃CCH

propyne

¹A^'

C_3v

426

CH₂CHCH₃

Propene

¹A^'

C_s

427

C₃H₇

n-Propyl radical

²A^"

C₁

428

C₃H₇⁺

cyclopropane, protonated

429

CH₃CHCH₃

Isopropyl radical

²A

C₂

430

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

431

CH₃CHCH₃⁺

Isopropyl cation

432

C₃H₈

Propane

¹A₁

C_2v

433

Si₃H₈

trisilane

434

LiCN

lithium cyanide

¹Σ

C*V LiCN

435

KCN

Potassium cyanide

¹Σ

C_∞v

436

KCN

Potassium cyanide

¹Σ

C_∞v

437

KCN

Potassium cyanide

¹A^'

C_s

438

ZnCN

Zinc monocyanide

²Σ

C_∞v

439

ZnNC

Zinc isocyanide

²Σ

C_∞v

440

AlCN

Aluminum monocyanide

441

AlNC

Aluminum isocyanide

442

CNN

Diazocarbene

443

N₃

azide radical

²Π_g

D_∞h

444

N₃⁺

azide cation

³Σ_g

D_∞h

445

N₃⁺

azide cation

³Σ

C_∞v

446

HCNN

diazomethyl radical

447

HN₃

hydrogen azide

¹A^'

C_s

448

HN₃⁺

Hydrazoic acid cation

449

HNCNH

diiminomethane

¹A

C₂

450

HNNNH⁺

1,2-Triazadienium

451

NH₂NN⁺

hydrazoic acid, protonated

452

CH₃CN

Acetonitrile

¹A₁

C_3v

453

CH₃CN^-

acetonitrile anion

²E

C_3v

454

CH₃CN^-

acetonitrile anion

²A^'

C_s

455

CHNCH₂

2H-Azirine

456

CHNHCH

1H-Azirine

457

H₂CCNH

Ethenimine

458

H₂CNCH

methyleneaminomethylene

459

HCCNH₂

Ethynamine

460

HCNCH₂⁺

2H-Azirine cation

461

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

462

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

463

NH₂CNH⁺

cyanamide, cn protonated

464

NH₃CN⁺

cyanamide, amine protonated

465

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

466

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

467

CH₃CH₂NH₂

Ethylamine

468

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

469

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

470

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

471

Li₂O

dilithium oxide

¹Σ_g

D_∞h

472

Na₂O

disodium monoxide

¹Σ_g

Linear

473

Na₂O

disodium monoxide

¹A₁

C_2v

474

Na₂S

Sodium sulfide

475

Na₂S

Sodium sulfide

476

LiO₂

Lithium dioxide

477

NaO₂

Sodium superoxide

478

NCO

isocyanato radical

²Π

C_∞v

479

N₂O

Nitrous oxide

¹Σ

C_∞v

480

N₂O^-

Nitrous oxide anion

²A^'

C_s

481

OCS

Carbonyl sulfide

¹Σ

C_∞v

482

CS₂

Carbon disulfide

¹Σ_g

D_∞h

483

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

484

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

485

OCSe

Carbonyl selenide

¹Σ

C_∞v

486

SCSe

Carbon sulfide selenide

487

NO₂

Nitrogen dioxide

²A₁

C_2v

488

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

489

NSO

sulfinyl amidogen

490

SNO

Nitrogen oxide sulfide

491

O₃

Ozone

¹A₁

C_s

492

SO₂

Sulfur dioxide

¹A₁

C_2v

493

SSO

Disulfur monoxide

¹A^'

C_s

494

S₃

Sulfur trimer

¹A₁

C_2v

495

S₃

Sulfur trimer

496

SeO₂

Selenium dioxide

¹A₁

C_2v

497

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

498

HCCO

ketenyl radical

²Π

C_∞v

499

HCCO

ketenyl radical

²A^"

C_s

500

HCNO

fulminic acid

¹Σ

C_∞v

501

HNCS

Isothiocyanic acid

502

HNCS

Isothiocyanic acid

503

HSCN

thiocyanic acid

¹A^'

C_s

504

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

505

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

506

O₃H⁺

protonated ozone

¹A^'

C_s

507

O₃H⁺

protonated ozone

508

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

509

C₂H₂O

Oxirene

¹A₁

C_2v

510

CH₂CO

Ketene

¹A₁

C_2v

511

CH₂CS

Thioketene

512

Be(OH)₂

Beryllium hydroxide

513

Be(OH)₂

Beryllium hydroxide

514

Be(OH)₂

Beryllium hydroxide

515

NH₂NO

Nitrosamide

¹A

C₁

516

NH₂NO

Nitrosamide

517

H₂COO

Dioxymethyl radical

²A^'

C_s

518

H₂COO⁺

dioxymethyl cation

²A^'

C_s

519

HCOOH

Formic acid

¹A^'

C_s

520

HCOOH

Formic acid

521

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

522

BH₃CO

Borane carbonyl

¹A₁

C_3v

523

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

524

CH₂COH⁺

ketene, protonated

525

CH₂NOH

formaldoxime

¹A^'

C_s

526

CH₃NO

nitrosomethane

¹A^'

C_s

527

CHONH₂

formamide

¹A^'

Planar

528

CNOH₃

1,2-oxaziridine

¹A

C₁

529

CHSNH₂

thioformamide

530

NHCHSH

Methanimidothioic acid

531

C₂H₄O

Ethylene oxide

¹A₁

C_2v

532

C₂H₄O⁺

ethylene oxide cation

533

CH₃CHO

Acetaldehyde

¹A^'

C_s

534

CH₃CHO⁺

acetaldehyde cation

535

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

536

C₂H₄S

Thiirane

¹A₁

C_2v

537

CH₂CHSH

Ethenethiol

538

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

539

NH₂CHOH⁺

Formamide, O-protonated

540

CH₃SSH

Hydrogen methyl disulfide

541

HSCH₂SH

Methanedithiol

542

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

543

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

544

NH₂CH₂OH

aminomethanol

545

CH₃CH₂SH

ethanethiol

¹A^'

C_s

546

CH₃CH₂SH

ethanethiol

¹A

C₁

547

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

548

CH₃SCH₃⁺

dimethyl sulfide cation

549

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

550

CuF₂

Copper difluoride

²Π_g

D_∞h

551

CNF

iso cyanogen fluoride

¹Σ

C_∞v

552

BrCN

Cyanogen bromide

¹Σ

C_∞v

553

FBO

Boron monofluoride monoxide

554

BeBr₂

Beryllium bromide

555

CaBr₂

Calcium dibromide

556

BF₂

Boron difluoride radical

²A₁

C_2v

557

FNO

Nitrosyl fluoride

¹A^'

C_s

558

ClNO

Nitrosyl chloride

¹A^'

C_s

559

FNS

Thionitrosyl fluoride

¹A^'

C_s

560

FSN

Thiazyl fluoride

¹A^'

C_s

561

OPCl

Phosphorus oxychloride

562

INO

Nitrosyl iodide

¹A^'

C_s

563

CF₂

Difluoromethylene

¹A₁

D_∞h

564

CFCl

chlorofluoromethylene

¹A^'

C_s

565

SiF₂

Silicon difluoride

¹A₁

C_2v

566

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

567

GeCl₂

Germanium dichloride

¹A₁

C_2v

568

CBr₂

dibromomethylene

¹A₁

C_2v

569

CBr₂

dibromomethylene

³B₁

C_2v

570

FOO⁺

Fluorine dioxide cation

571

OClO

Chlorine dioxide

²B₁

D_∞h

572

OClO^-

Chlorine dioxide anion

¹A^'

C_s

573

ClSO

Sulfur chloride oxide

²A^"

C_s

574

BrOO

Bromine dioxide

575

OBrO

Bromine dioxide radical

²B₁

C_2v

576

PF₂

Phosphorus difluoride

577

PF₂⁺

Phosphorus difluoride cation

578

FClO

chlorosyl fluoride

¹A^'

C_s

579

ClOF

Chlorine hypofluorite

¹A^'

C_s

580

SF₂

sulfur difluoride

¹A₁

C_2v

581

SeF₂

Selenium difluoride

582

SeCl₂

Selenium Dichloride

583

SBr₂

Sulfur dibromide

584

SeBr₂

Selenium dibromide

585

Br₃^-

tribromide anion

586

SFCl

Sulfur chloride fluoride

587

HCCF

Fluoroacetylene

¹Σ

C_∞v

588

HCCBr

bromoacetylene

¹Σ

C_∞v

589

CHCl₂

dichloromethyl radical

²B₁

C_2v

590

CHCl₂

dichloromethyl radical

²A^'

C_s

591

CHF₂

difluoromethyl radical

²A

C_s

592

CHF₂⁺

difluoromethyl cation

593

CHFCl

Chlorofluoromethyl radical

594

CHFCl⁺

Chlorofluoromethyl cation

595

CHCl₂⁺

dichloromethyl cation

596

CHBr₂

dibromomethyl radical

597

NHF₂

difluoramine

598

NHCl₂

dichloroamine

599

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

600

SiH₂F₂

difluorosilane

601

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

602

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

603

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

604

CH₂Br₂

dibromomethane

¹A₁

C_2v

605

CH₂ClI

chloroiodomethane

606

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

607

CH₃MgBr

Methyl Magnesium Bromide

608

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

609

C₂H₃I

Vinyl iodide

610

CH₂FOH

fluoromethanol

611

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

612

CHClCH₃

1-chloroethyl radical

²A

C₁

613

C₂H₅Br

Ethyl bromide

¹A^'

C_s

614

C₄

Carbon tetramer

³Σ_g

D_∞h

615

C₄

Carbon tetramer

616

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

617

C₄H₄

Tetrahedrane

618

C₄H₆

1-Methylcyclopropene

¹A

C₁

619

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

620

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

621

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

622

C₂N₂

Cyanogen

¹Σ_g

D_∞h

623

As₄

Arsenic tetramer

¹A₁

T_d

624

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

625

H₂CNCN

cyanamide, methylene

626

HNCCNH

Ethenediimine

627

CH₃N₃

methyl azide

¹A^'

C_s

628

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

629

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

630

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

631

C₂H₅CN

ethyl cyanide

¹A^'

C_s

632

H₂NCHCHNH₂

diaminoethylene

633

H₂NCHCHNH₂

diaminoethylene

634

CH₇N₃

triaminomethane

635

C₄H₈

cyclobutane

¹A₁

D_2d

636

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

637

N(SiH₃)₃

trisilylamine

638

(CH₃)₃NH⁺

protonated trimethyl amine

639

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

640

Li₂O₂

dilithium dioxide

641

Na₂O₂

disodium dioxide

642

K₂O₂

dipotassium dioxide

643

C₃O

Tricarbon monoxide

¹Σ

C_∞v

644

ONNO

NO dimer

¹A_g

trans C2H

645

ONNO

NO dimer

¹A₁

cis C2V

646

ONNO

NO dimer

¹A

C₂

647

S₂N₂

Disulfur dinitride

¹A_G

D_2h

648

CS₃^--

Carbonotrithioate

649

NO₃^-

nitrate anion

¹A₁^'

D_3h

650

SO₃

Sulfur trioxide

¹A₁^'

D_3h

651

SO₃^--

Sulfate dianion

652

S₄

Sulfur tetramer

653

S₄

Sulfur tetramer

654

S₄

Sulfur tetramer

655

TeO₃

Tellurium trioxide

656

HNO₃

Nitric acid

¹A^'

C_s

657

NH₂NO₂

nitramide

¹A^'

C_s

658

C₃H₂O

Propadienal

659

C₃H₂O

Propadienal

660

C₂H₂O₂

Ethanedial

¹A_g

C_2h

661

C₂H₃NO

Nitrosoethylene

662

CH₃NCO

methylisocyante

663

HOCH₂CN

cyanomethanol

664

CH₃NO₂

Methane, nitro-

¹A^'

C_s

665

H₃AlO₃

Aluminum hydroxide

666

CH₂CHCHO

Acrolein

¹A^'

C_s

667

CH₂CHCHO

Acrolein

668

NH₂CONH₂

Urea

¹A₁

C_2v

669

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

670

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

671

CH₂C(OH)NH₂

1-amino vinyl alchohol

672

CH₃C(OH)=NH

Ethaninidic acid

673

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

674

HCONHCH₃

N-methylformamide

¹A^'

CS cis

675

HCONHCH₃

N-methylformamide

¹A^'

CS trans

676

CH₃CSNH₂

Ethanethioamide

677

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

678

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

679

C₃H₅OH

Cyclopropanol

¹A

C₁

680

C₃H₆O

Acetone enol

¹A^'

C_s

681

C₃H₆O

Oxetane

¹A₁

C_2v

682

C₃H₆O

Oxetane

¹A^'

C_s

683

CH₃CH₂CHO

Propanal

¹A^'

C_s

684

CH₃COCH₃

Acetone

³A^"

C_s

685

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

686

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

687

CH₃COHCH₃⁺

acetone, protonated

688

C₃H₇OH

1-Propanol

689

C₃H₇SH

1-Propanethiol

¹A^'

C_s

690

Li₂F₂

Lithium fluoride dimer

691

FNO₂

Nitryl fluoride

¹A₁

C_2v

692

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

693

ClONO

chlorine nitrite

¹A^'

CS cis

694

CF₂O

Carbonic difluoride

¹A₁

C_2v

695

CF₂O⁺

Carbonic difluoride cation

696

BF₃⁺

boron trifluoride cation

697

BClF₂

Chlorodifluoroborane

698

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

699

BCl₃⁺

Boron Trichloride cation

700

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

701

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

702

CF₂Cl

difluorochloromethyl radical

703

SiF₃

Silicon trifluoride radical

²A₁

C_3v

704

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

705

CFCl₂

dichlorofluoromethyl radical

706

CBr₃

tribromomethyl radical

707

ClO₂F

Chloryl fluoride

¹A^'

C_s

708

ClOOCl

Dichlorine dioxide

¹A

C₂

709

SSCl₂

Thiothionyl chloride

710

NF₃

Nitrogen trifluoride

¹A₁

C_3v

711

NCl₃

nitrogen trichloride

¹A₁

C_3v

712

AsCl₃

Arsenous trichloride

¹A₁

C_3v

713

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

714

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

715

ClF₃

Chlorine trifluoride

¹A₁

C_2v

716

HClO₃

Chloric Acid

¹A^'

C_s

717

HClO₃

Chloric Acid

¹A

C₁

718

CHF₃

Methane, trifluoro-

¹A₁

C_3v

719

SiHF₃

trifluorosilane

720

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

721

CHFClBr

fluorochlorobromomethane

¹A

C₁

722

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

723

CHBr₂F

dibromofluoromethane

724

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

725

AsF₃H⁺

Arsenic trifluoride, protonated

726

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

727

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

728

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

729

C₂H₂Br₂

1,1-dibromoethene

730

CHBrCHBr

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

731

CHBrCHBr

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

732

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

733

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

734

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

735

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

736

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

737

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

738

CH₂BrCH₂Cl

1-bromo-2-chloroethane

739

CH₂BrCH₂Cl

1-bromo-2-chloroethane

740

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

741

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

742

CH₂CHCH₂F

Allyl Fluoride

743

CH₂CHCH₂F

Allyl Fluoride

744

CH₃CHCHF

trans-1-Fluoro-1-propene

745

CH₂FCH₂OH

2-fluoroethanol

746

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

747

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

748

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

749

CH₂FCH₂CH₃

1-Fluoropropane

750

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

751

B₅H₉

pentaborane9

752

C₅H₄

pentatetraene

753

C₅H₆

Propellane

¹A₁

D_3h

754

C₅H₈

Bicyclo[1.1.1]pentane

755

CH₃CCCH₂CH₃

2-Pentyne

756

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

757

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

758

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

759

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

760

C₄H₅N

Pyrrole

¹A₁

C_2v

761

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

762

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

763

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

764

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

765

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

766

B₂O₃

diboron trioxide

767

B₂O₃

diboron trioxide

768

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

769

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

770

CHOOCHO

diformyl ether

771

C₃H₃NO

Isoxazole

¹A^'

C_s

772

C₃H₃NS

Thiazole

773

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

774

C₄H₄Se

selenophene

775

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

776

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

777

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

778

CH₂CHSCHCH₂

Divinyl sulfide

779

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

780

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

781

C₄H₈O

Furan, tetrahydro-

¹A

C₂

782

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

783

C₄H₁₀O

Methyl propyl ether

¹A

C₁

784

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

785

C₄H₉SH

1-Butanethiol

786

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

787

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

788

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

789

GeF₄

Germanium tetrafluoride

¹A₁

T_d

790

CBrCl₂F

bromodichlorofluoromethane

791

CBr₂ClF

dibromochlorofluoromethane

792

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

793

CFBr₃

fluorotribromomethane

¹A₁

C_3v

794

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

795

CF₂I₂

difluorodiiodomethane

796

CBr₄

Carbon tetrabromide

¹A₁

T_d

797

SiBr₄

Silicon tetrabromide

¹A₁

T_d

798

GeBr₄

Germanium tetrabromide

799

SiI₄

silicon tetraiodide

800

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

801

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

802

SeF₄

Selenium tetrafluoride

803

SCl₄

Sulfur tetrachloride

804

CH₂ClCCCl

1,3-dichloropropyne

805

CHClCCHCl

1,3-dichloroallene

806

CHCl₂CCH

3,3-dichloropropyne

807

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

808

CHCl₂CHO

dichloroacetaldehyde

809

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

810

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

811

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

812

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

813

CH₂FCH₂CH₂F

1,3-difluoropropane

814

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

815

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

816

C₂H₂N₂O

Furazan

817

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

818

C₆H₆

Prismane

819

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

820

C₆H₆

Benzene

¹A_1g

D_6h

821

C₆H₆

Benzvalene

¹A₁

C_2v

822

C₆H₆

Dewar Benzene

823

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

824

C₆H₆⁺

Benzene cation

825

C₆H₆⁺

Benzene cation

²B_1g

D_2h

826

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

827

C₆H₁₀

3-Hexyne

¹A₁

C_2v

828

C₆H₁₀

3-Hexyne

¹A

C₂

829

N₃P₃

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

830

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

831

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

832

Li₂CO₃

Lithium Carbonate

¹A₁

C_2v

833

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

834

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

835

C₃H₂O₃

vinylene carbonate

836

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

837

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

838

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

839

C₅H₆O

2H-Pyran

840

C₅H₆O

Pentadienal

841

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

842

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

843

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

844

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

845

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

846

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

847

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

848

C₄F₂

difluorobutadiyne

849

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

850

C₂ClF₃

Ethene, chlorotrifluoro-

851

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

852

CFClCClF

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

¹A_G

C_2h

853

CFClCFCl

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

¹A₁

C_2v

854

C₂Br₄

tetrabromoethene

855

SiF₅^-

silicon pentafluoride anion

856

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

857

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

858

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

859

CHFClCHClF

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

¹A_G

C_i

860

CHFClCHFCl

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

¹A

C₂

861

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

862

CHCl₂CHCl₂

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

863

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

864

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

865

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

866

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

867

C₄H₈O₂

Butanoic acid

¹A

C₁

868

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

869

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

870

C₇H₈

Quadricyclane

871

CH(CN)₃

tricyanomethane

872

HN=C=C(CN)₂

Dicyanoketenimine

873

C₅H₄O₂

furfural

¹A^'

OCCO cis

874

C₅H₄O₂

furfural

¹A^'

OCCO trans

875

C₇H₁₀

Norbornene

876

C₆H₁₂O

Oxepane

877

F₂CCCF₂

tetrafluoroallene

878

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

879

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

880

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

881

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

882

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

883

C₈H₁₆

cyclooctane

884

S₄N₄

Tetrasulfur tetranitride

885

C₆H₅CHO

benzaldehyde

¹A^'

C_s

886

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

887

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

888

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

889

C₆H₄Cl₂

1,4-dichlorobenzene

890

C₆H₅NO

nitrosobenzene

¹A^'

C_s

891

C₉H₂₀

Nonane

¹A₁

C_2v

892

C₃F₆

hexafluoropropene

893

C₈H₁₈O

1-Octanol

894

C₁₀H₈

naphthalene

¹A_g

D_2h

895

C₁₀H₁₀

bullvalene

896

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

897

C₁₂H₈

biphenylene

¹A_g

D_2h

898

C₁₂H₁₀

biphenyl

¹A

D₂

899

S₂F₁₀

disulphur decafluoride

900

C₁₃H₁₀

Fluorene

901

C₁₄H₁₄

Bibenzyl

¹A

C₂

902

C₆H₅COC₆H₅

benzophenone

¹A

C₂

903

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	HD	Deuterium hydride	hd
7	He^-	Helium atom anion	he-
8	HeH	Helium hydride	heh
9	Li	Lithium atom	li
10	Li⁺	Lithium atom cation	li+
11	Na	Sodium atom	na
12	Na^-	Sodium atom anion	na-
13	Na⁺	Sodium atom cation	na+
14	K^-	Potassium atom anion	k-
15	K⁺	Potassium atom cation	k+
16	Cu	Copper atom	cu
17	Cu^-	Copper atom anion	cu-
18	Cu⁺	Copper atom cation	cu+
19	LiH	Lithium Hydride	lih
20	LiH^-	lithium hydride anion	lih-
21	NaH	sodium hydride	nah
22	NaH^-	sodium hydride anion	nah-
23	NaH⁺	sodium hydride cation	nah+
24	KH⁺	Potassium hydrogen cation	kh+
25	CuH	Copper monohydride	cuh
26	Be	Beryllium atom	be
27	Be^-	Beryllium atom anion	be-
28	Be⁺	Beryllium atom cation	be+
29	Mg	Magnesium atom	mg
30	Mg^-	Magnesium atom anion	mg-
31	Mg⁺	Magnesium atom cation	mg+
32	Ca	Calcium atom	ca
33	Ca^-	Calcium atom anion	ca-
34	Ca⁺	Calcium atom cation	ca+
35	Zn	Zinc atom	zn
36	Zn^-	Zinc atom anion	zn-
37	Zn⁺	Zinc atom cation	zn+
38	BeH	beryllium monohydride	beh
39	BeH^-	berylium monohydride anion	beh-
40	BeH⁺	beryllium monohydride cation	beh+
41	MgH^-	magnesium monohydride anion	mgh-
42	MgH⁺	magnesium monohydride cation	mgh+
43	CaH	Calcium monohydride	cah
44	CaH⁺	Calcium monohydride cation	cah+
45	TiH	Titanium monohydride	tih
46	ZnH	Zinc monohydride	znh
47	BeH₂	beryllium dihydride	beh2
48	CaH₂	Calcium Hydride	cah2
49	ZnH₂	Zinc hydride	znh2
50	B	Boron atom	b
51	B^-	Boron atom anion	b-
52	B⁺	Boron atom cation	b+
53	Sc	Scandium atom	sc
54	Sc⁺	Scandium cation	sc+
55	BH^-	boron monohydride anion	bh-
56	BH⁺	boron monohydride cation	bh+
57	AlH	aluminum monohydride	alh
58	AlH^-	aluminum monohydride anion	alh-
59	AlH⁺	aluminum monohydride cation	alh+
60	ScH	Scandium monohydride	sch
61	BH₂	boron dihydride	bh2
62	BH₂^-	boron dihydride anion	bh2-
63	BH₂⁺	Boron dihydride cation	bh2+
64	AlH₂	aluminum dihydride	alh2
65	AlH₂^-	aluminum dihydride anion	alh2-
66	AlH₂⁺	aluminum dihydride cation	alh2+
67	BH₃	boron trihydride	bh3
68	BH₃^-	boron trihydride anion	bh3-
69	AlH₃⁺	aluminum trihydride cation	alh3+
70	GaH₃	Gallium trihydride	gah3
71	AlH₄^-	Aluminum tetrahydride anion	alh4-
72	C^-	Carbon atom anion	c-
73	C⁺	Carbon atom cation	c+
74	Si	Silicon atom	si
75	Si⁺	Silicon atom cation	si+
76	Ti	Titanium atom	ti
77	Ti^-	Titanium atom anion	ti-
78	Ti⁺	Titanium atom cation	ti+
79	CH^-	methylidyne anion	ch-
80	CH⁺	Methylidyne cation	ch+
81	SiH^-	silicon monohydride anion	sih-
82	SiH₂	silicon dihydride	sih2
83	SiH₂^-	silicon dihydride anion	sih2-
84	SiH₂⁺	silicon dihydride cation	sih2+
85	GeH₂^-	germylene anion	geh2-
86	CH₃^-	methyl anion	ch3-
87	CH₃⁺	methyl cation	ch3+
88	SiH₃^-	Silyl anion	sih3-
89	CD₄	methane-d4	cd4
90	CH₂D₂	methane-d2	ch2d2
91	CH₃D	methane-d	ch3d
92	CH₄⁺	Methane cation	ch4+
93	CHD₃	methane-d3	chd3
94	N^-	Nitrogen atom anion	n-
95	N⁺	Nitrogen atom cation	n+
96	P^-	Phosphorus atom anion	p-
97	P⁺	Phosphorus atom cation	p+
98	V	Vanadium atom	v
99	NH	Imidogen	nh
100	NH^-	Imidogen anion	nh-
101	NH⁺	imidogen cation	nh+
102	PH^-	phosphorus monohydride anion	ph-
103	PH⁺	phosphorus monohydride cation	ph+
104	AsH⁺	Arsenic monohydride cation	ash+
105	ND₂	Amidogen-d2	nd2
106	NH₂^-	amino anion	nh2-
107	PH₂	Phosphino radical	ph2
108	PH₂^-	Phosphino anion	ph2-
109	PH₂⁺	Phosphino cation	ph2+
110	AsH₂	Arsenic dihydride	ash2
111	AsH₂⁺	Arsenic dihydride cation	ash2+
112	ND₃	Ammonia-d3	nd3
113	NH₃⁺	ammonia cation	nh3+
114	O^-	Oxygen atom anion	o-
115	O⁺	Oxygen atom cation	o+
116	Cr	Chromium atom	cr
117	DO	Hydroxyl-d	od
118	DS	Mercapto-d	ds
119	HS	Mercapto radical	hs
120	D₂O	Deuterium oxide	d2o
121	D₂S	Hydrogen sulfide-d2	d2s
122	H₂S^-	Hydrogen sulfide anion	h2s-
123	Mn	Manganese atom	mn
124	I	Iodine atom	iodine
125	I^-	Iodine atom anion	iodine-
126	I⁺	Iodine atom cation	iodine+
127	DF	Hydrofluoric acid-d	df
128	DCl	Hydrochloric acid-d	dcl
129	HI	Hydrogen iodide	hi
130	HI⁺	Hydrogen iodide cation	hi+
131	H₂F⁺	dihydrogen fluoride cation	h2f+
132	H₂I⁺	Iodonium	h2i+
133	Ne^-	Neon atom anion	ne-
134	Ne⁺	Neon atom cation	ne+
135	Ar	Argon atom	ar
136	Ar^-	Argon atom anion	ar-
137	Ar⁺	Argon atom cation	ar+
138	Fe	Iron atom	fe
139	NeH	neon hydrogen	neh
140	NeH⁺	neon hydrogen cation	neh+
141	Co	Cobalt atom	cobalt
142	Li₂	Lithium diatomic	li2
143	Li₂^-	lithium diatomic anion	li2-
144	Li₂⁺	lithium diatomic cation	li2+
145	NaLi^-	lithium sodium anion	lina-
146	NaLi⁺	lithium sodium cation	lina+
147	LiK	Lithium Potassium	lik
148	NaK	Sodium Potassium	nak
149	K₂	Potassium diatomic	k2
150	Cu₂	Copper diatomic	cu2
151	LiBe	Lithium Beryllium	libe
152	LiMg	Lithium magnesium	limg
153	NaBe	Sodium Beryllium	nabe
154	NaMg	Sodium Magnesium	namg
155	Be₂	Beryllium diatomic	be2
156	Be₂^-	Beryllium diatomic anion	be2-
157	Be₂⁺	Beryllium diatomic cation	be2+
158	Mg₂	Magnesium diatomic	mg2
159	Mg₂^-	magnesium diatomic anion	mg2-
160	Mg₂⁺	magnesium diatomic cation	mg2+
161	Ca₂	Calcium diatomic	ca2
162	LiB	Lithium boride	lib
163	BeB	Beryllium monoboride	beb
164	B₂	Boron diatomic	b2
165	B₂^-	Boron diatomic anion	b2-
166	Al₂	Aluminum diatomic	al2
167	Al₂^-	aluminum diatomic anion	al2-
168	Al₂⁺	aluminum diatomic cation	al2+
169	Ga₂	Gallium diatomic	ga2
170	LiBH₄	Lithium borohydride	libh4
171	Al₂H₆	dialane	al2h6
172	Ga₂H₆	digallane	ga2h6
173	LiC	Lithium Carbide	lic
174	BeC	Beryllium Carbide	bec
175	BC	boron monocarbide	bc
176	BC^-	boron monocarbide anion	bc-
177	BC⁺	boron monocarbide cation	bc+
178	AlC	Aluminum carbide	alc
179	C₂	Carbon diatomic	c2
180	C₂^-	carbon diatomic anion	c2-
181	C₂⁺	carbon diatomic cation	c2+
182	SiC	silicon monocarbide	sic
183	SiC^-	silicon monocarbide anion	sic-
184	SiC⁺	silicon monocarbide cation	sic+
185	Si₂	Silicon diatomic	si2
186	Si₂^-	silcon diatomic anion	si2-
187	Si₂⁺	silcon diatomic cation	si2+
188	Ge₂	Germanium diatomic	ge2
189	C₂H⁺	Ethynyl cation	c2h+
190	ZnCH₂	Zinc methylene	znch2
191	CCH₂	vinylidene	vinylidene
192	CuCH₃	monomethyl copper	cuch3
193	ZnCH₃	Zinc monomethyl	znch3
194	C₂H₄^-	Ethylene anion	c2h4-
195	CH₃CH	methylmethylene	ch3ch
196	CH₂SiH₂	silaethylene	ch2sih2
197	C₂H₅^-	Ethyl anion	c2h5-
198	C₂H₅⁺	Ethyl cation	c2h5+
199	CH₃SiH₃	methyl silane	ch3sih3
200	GeH₃CH₃	methyl germane	geh3ch3
201	C₂H₇⁺	Ethane, protonated	c2h7+
202	LiN⁺	Lithium Nitride cation	lin+
203	BeN	Beryllium mononitride	ben
204	BeN^-	Beryllium mononitride anion	ben-
205	BeN⁺	Beryllium mononitride cation	ben+
206	BN^-	boron nitride anion	bn-
207	AlN^-	aluminum mononitride anion	aln-
208	AlN⁺	aluminum mononitride cation	aln+
209	AlP	Aluminum monophosphide	alp
210	GaN	Gallium mononitride	gan
211	BN	boron nitride	bn
212	BN⁺	boron nitride cation	bn+
213	AlN	Aluminum nitride	aln
214	CN^-	cyanide anion	cn-
215	CN⁺	Cyano cation	cn+
216	CP	Carbon monophosphide	cp
217	CP^-	carbon monophosphide anion	cp-
218	CP⁺	carbon monophosphide cation	cp+
219	SiN	Silicon nitride	sin
220	SiN^-	silicon mononitride anion	sin-
221	SiN⁺	silicon mononitride cation	sin+
222	SiP^-	Silicon monophosphide anion	sip-
223	SiP⁺	Silicon monophosphide cation	sip+
224	TiN	Titanium mononitride	tin
225	N₂⁺	diatomic nitrogen cation	n2+
226	PN^-	phosphorus nitride anion	pn-
227	PN⁺	phosphorus nitride cation	pn+
228	P₂	Phosphorus diatomic	p2
229	P₂^-	phosphorus diatomic anion	p2-
230	P₂⁺	phosphorus diatomic cation	p2+
231	AsN	Arsenic mononitride	asn
232	AsP	Arsenic monophosphide	asp
233	SbN	Antimony nitride	sbn
234	As₂	Arsenic diatomic	as2
235	HNB	hydrogen nitrogen boron	hnb
236	HNC	hydrogen isocyanide	hnc
237	HCN^-	Hydrogen cyanide anion	hcn-
238	HCP	Phosphaethyne	hcp
239	NNH	Dinitrogen monohydride	nnh
240	HPO	Hydrogen phosphorus oxide	hpo
241	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
242	CNH₂	Aminomethylidyne radical	cnh2
243	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
244	H₂CN	Dihydrogen cyanide radical	h2cn
245	H₂CN⁺	hydrocyanonium cation	h2cn+
246	HCNH	methyleneazane	hcnh
247	HCNH⁺	N-protonated HCN	hcnh+
248	N₂H₂	(E)-diazene	n2h2
249	N₂H₂	(Z)-Diazene	n2h2z
250	CH₂PH	Phosphaethene	ch3p
251	N₂H₄⁺	hydrazine cation	n2h4+
252	P₂H₄	Diphosphine	p2h4
253	CH₃NH₂⁺	methyl amine cation	ch3nh2+
254	CH₃PH₂	Methyl phosphine	ch3ph2
255	CH₃NH₃⁺	protonated methylamine	ch3nh3+
256	NH₃NH₃	Ammonia Dimer	nh3nh3
257	LiO	lithium oxide	lio
258	LiO^-	lithium oxide anion	lio-
259	LiO⁺	lithium oxide cation	lio+
260	LiS	Lithium monosulfide	lis
261	LiS⁺	Lithium sulfide cation	lis+
262	NaO	sodium monoxide	nao
263	NaO^-	sodium oxide anion	nao-
264	NaO⁺	sodium oxide cation	nao+
265	KO	Potassium monoxide	ko
266	KO⁺	Potassium monoxide cation	ko+
267	NaS	Sodium sulfide	nas
268	CuO	Copper Monoxide	cuo
269	BeO	beryllium oxide	beo
270	BeO^-	Beryllium monoxide anion	beo-
271	BeO⁺	Beryllium monoxide cation	beo+
272	BeS	beryllium sulfide	bes
273	MgO	magnesium oxide	mgo
274	MgO^-	magnesium oxide anion	mgo-
275	MgO⁺	magnesium oxide cation	mgo+
276	MgS	magnesium sulfide	mgs
277	MgS^-	magnesium sulfide anion	mgs-
278	ZnO	zinc monoxide	zno
279	ZnS	Zinc sulfide	zns
280	BeS^-	Beryllium monosulfide anion	bes-
281	BeS⁺	Beryllium monosulfide cation	bes+
282	BO^-	boron monoxide anion	bo-
283	AlO	Aluminum monoxide	alo
284	AlO^-	Aluminum monoxide anion	alo-
285	AlO⁺	aluminum monoxide cation	alo+
286	BS	boron sulfide	bs
287	BS^-	boron monosulfide anion	bs-
288	BS⁺	boron monosulfide cation	bs+
289	AlS	Aluminum sulfide	als
290	AlS^-	aluminum monosulfide anion	als-
291	AlS⁺	aluminum monosulfide cation	als+
292	ScO	Scandium monoxide	sco
293	BO⁺	boron monoxide cation	bo+
294	CS	carbon monosulfide	cs
295	CS^-	carbon monosulfide anion	cs-
296	CS⁺	carbon monosulfide cation	cs+
297	SiO^-	silicon monoxide anion	sio-
298	SiO⁺	silicon monoxide cation	sio+
299	SiS^-	silicon monosulfide anion	sis-
300	SiS⁺	silicon monosulfide cation	sis+
301	TiO	Titanium monoxide	tio
302	CSe^-	Carbon monoselenide anion	cse-
303	CSe⁺	Carbon monoselenide cation	cse+
304	NS^-	nitrogen sulfide anion	ns-
305	NS⁺	nitrogen sulfide cation	ns+
306	PO^-	phosphorus monoxide anion	po-
307	PO⁺	phosphorus monoxide cation	po+
308	PS^-	phosphorus monosulfide anion	ps-
309	PS⁺	phosphorus monosulfide cation	ps+
310	VO	Vanadium monoxide	vo
311	AsO	Arsenic monoxide	aso
312	O₂⁺	diatomic oxygen cation	o2+
313	SO^-	sulfur monoxide anion	so-
314	S₂^-	sulfur diatomic anion	s2-
315	S₂⁺	sulfur diatomic cation	s2+
316	SeO^-	selenium monoxide anion	seo-
317	SeO⁺	selenium monoxide cation	seo+
318	SeS	Selenium monosulfide	ses
319	SeS^-	selenium monosulfide anion	ses-
320	SeS⁺	selenium monosulfide cation	ses+
321	Se₂^-	selenium diatomic anion	se2-
322	Se₂⁺	selenium diatomic cation	se2+
323	NaOH	sodium hydroxide	naoh
324	MgOH	magnesium hydroxide	mgoh
325	CaOH	Calcium monohydroxide	caoh
326	HCS	Thioformyl radical	hcs
327	HCS^-	Thioformyl anion	hcs-
328	HCS⁺	Thioformyl cation	hcs+
329	HNO^-	Nitrosyl hydride anion	hno-
330	HNS	Sulfur imide	hns
331	HNS^-	Sulfur imide anion	hns-
332	HO₂	Hydroperoxy radical	ho2
333	HO₂^-	Hydroperoxy anion	ho2-
334	HS₂	Thiosulfeno radical	hs2
335	HOCH	hydroxycarbene	hoch
336	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
337	CH₂OH	Hydroxymethyl radical	ch2oh
338	CH₃O	Methoxy radical	ch3o
339	CH₃S	thiomethoxy	ch3s
340	NH₃O	Ammonia Oxide	nh3o
341	H₂POH	Phosphinous acid	h2poh
342	H₃PO	Phosphine oxide	h3po
343	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
344	CH₃OH^-	Methyl alcohol anion	ch3oh-
345	CH₃SeH	Methane selenol	ch3seh
346	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
347	H₂ONH₃	Water Ammonia Dimer	h2onh3
348	LiCl^-	lithium chloride anion	licl-
349	NaF	sodium fluoride	naf
350	NaF^-	sodium fluoride anion	naf-
351	KF	Potassium Fluoride	kf
352	NaCl	Sodium Chloride	nacl
353	NaCl^-	sodium chloride anion	nacl-
354	NaCl⁺	sodium chloride cation	nacl+
355	KCl	Potassium Chloride	kcl
356	CuF	Copper monofluoride	cuf
357	LiBr^-	lithium bromide anion	libr-
358	LiBr⁺	lithium bromide cation	libr+
359	CuCl	Copper monochloride	cucl
360	NaBr	Sodium Bromide	nabr
361	NaBr^-	sodium bromide anion	nabr-
362	NaBr⁺	sodium bromide cation	nabr+
363	KBr	Potassium Bromide	kbr
364	KI	Potassium Iodide	ki
365	LiF^-	lithium fluoride anion	lif-
366	BeF	Beryllium monofluoride	bef
367	BeF^-	Beryllium monofluoride anion	bef-
368	BeF⁺	Beryllium monofluoride cation	bef+
369	BeCl	beryllium monochloride	becl
370	MgF	Magnesium monofluoride	mgf
371	MgF^-	magnesium fluoride anion	mgf-
372	MgF⁺	magnesium fluoride cation	mgf+
373	CaF	Calcium monofluoride	caf
374	MgCl	magnesium monochloride	mgcl
375	MgCl^-	magnesium monochloride anion	mgcl-
376	MgCl⁺	magnesium monochloride cation	mgcl+
377	CaCl	calcium monochloride	cacl
378	ZnF^-	Zinc monofluoride anion	znf-
379	ZnF⁺	Zinc monofluoride cation	znf+
380	ZnCl	Zinc monochloride	zncl
381	BeCl^-	beryllium monochloride anion	becl-
382	BeCl⁺	beryllium monochloride cation	becl+
383	BF^-	Boron monofluoride anion	bf-
384	BF⁺	Boron monofluoride cation	bf+
385	AlF^-	Aluminum monofluoride anion	alf-
386	AlF⁺	Aluminum monofluoride cation	alf+
387	BCl	boron monochloride	bcl
388	BCl^-	boron monochloride anion	bcl-
389	BCl⁺	boron monochloride cation	bcl+
390	AlCl	Aluminum monochloride	alcl
391	AlCl^-	aluminum monochloride anion	alcl-
392	AlCl⁺	aluminum monochloride cation	alcl+
393	ScF	Scandium monofluoride	scf
394	BBr	Boron monobromide	bbr
395	CF^-	carbon monofluoride anion	cf-
396	CF⁺	carbon monofluoride cation	cf+
397	CCl	carbon monochloride	ccl
398	CCl^-	carbon monochloride anion	ccl-
399	CCl⁺	carbon monochloride cation	ccl+
400	SiF^-	silicon monofluoride anion	sif-
401	SiCl^-	silicon monochloride anion	sicl-
402	SiCl⁺	silicon monochloride cation	sicl+
403	NF	nitrogen fluoride	nf
404	NF^-	nitrogen monofluorine anion	nf-
405	NF⁺	nitrogen monofluoirde cation	nf+
406	NCl^-	nitrogen monochloride anion	ncl-
407	NCl⁺	nitrogen monochloride cation	ncl+
408	PF	phosphorus monofluoride	pf
409	PF^-	phosphorus monofluoride anion	pf-
410	PF⁺	phosphorus monofluoride cation	pf+
411	PCl	phosphorus chloride	pcl
412	PCl^-	phosphorus monochloride anion	pcl-
413	PCl⁺	phosphorus monochloride cation	pcl+
414	AsF	Arsenic monofluoride	asf
415	NBr	nitrogen monobromide	nbr
416	SbF	Antimony monofluoride	sbf
417	SbCl	Antimony monochloride	sbcl
418	FO^-	flourine oxide anion	fo-
419	FO⁺	fluorine monoxide cation	fo+
420	ClO^-	chlorine monoxide anion	clo-
421	SF^-	sulfur monofluoride anion	sf-
422	SCl^-	sulfur monochloride anion	scl-
423	BrO^-	Bromine monoxide anion	bro-
424	SeF	Selenium monofluoride	sef
425	IO	Iodine monoxide	io
426	ClF^-	clorine monofluoride anion	clf-
427	Cl₂	Chlorine diatomic	cl2
428	Cl₂^-	chlorine diatomic anion	cl2-
429	BrF^-	bromine fluoride anion	brf-
430	BrF⁺	bromine fluoride cation	brf+
431	BrCl^-	bromine chloride anion	brcl-
432	BrCl⁺	bromine chloride cation	brcl+
433	IF	Iodine monofluoride	if
434	ICl	Iodine monochloride	icl
435	IBr	Iodine monobromide	ibr
436	I₂	Iodine diatomic	i2
437	I₂⁺	Iodine diatomic cation	i2+
438	HCCl	Chloromethylene	hccl
439	CHBr	bromomethylene	chbr
440	DOCl	Hypochlorous acid-d	docl
441	HOBr	Hypobromous acid	hobr
442	HOBr⁺	Hypobromous acid cation	hobr+
443	FHF	Hydrogen difluoride	fhf
444	FHF^-	Hydrogen difluoride anion	fhf-
445	NH₂F	monofluoroamine	nh2f
446	H₂F₂	Hydrogen fluoride dimer	h2f2
447	CD₃F	methylfluoride-d3	cd3f
448	CD₃Cl	methyl chloride d3	cd3cl
449	CH₃I	methyl iodide	ch3i
450	Ne₂	Neon diatomic	ne2
451	Ne₂⁺	Neon diatomic cation	ne2+
452	Li₃	Lithium trimer	li3
453	Li₃⁺	Lithium trimer cation	li3+
454	C₃⁺	carbon trimer cation	c3+
455	C₃H₃	cyclopropenyl radical	cpr
456	C₃H₃	Propargyl radical	propargyl
457	C₃H₃^-	Propargyl anion	c3h3-
458	C₃H₃⁺	cyclopropenyl cation	cpr+
459	C₃H₃⁺	Propargyl cation	c3h3+
460	C₃H₅	Allyl radical	allyl
461	C₃H₅⁺	Allyl cation	allyl+
462	CH₃CHCH	1-propenyl radical	ch3chch
463	Zn(CH₃)₂	dimethyl zinc	dmz
464	SiH₂(CH₃)₂	dimethylsilane	dms
465	NaCN	Sodium Cyanide	nacn
466	CuCN	Copper cyanide	cucn
467	CN₂	3H-Diazirin-3-ylidene	cn2
468	NCN	Cyanoimidogen	ncn
469	N₃^-	azide anion	n3-
470	HCCN	cyanomethylene	hccn
471	CH₂N₂	diazirine	ch2n2
472	CH₂NN	diazomethane	ch2nn
473	NH₂CN	cyanamide	cyanamide
474	CH₃CN⁺	Acetonitrile cation	ch3cn+
475	CH₃NC	methyl isocyanide	ch3nc
476	CH₂CHNH	vinylazine	ch2chnh
477	CH₃CHN	methylmethaniminyl radical	ch3chn
478	NHCHNH₂	aminomethanimine	cn2h4
479	C₂H₅N	Aziridine	c2h5n
480	CH₂CHNH₂	aminoethene	aminoethene
481	CH₂NCH₃	N-methylmethanimine	nmm
482	CH₃CHNH	ethanimine	ethanimine
483	NH₂BHNH₂	diaminoborane	nh2bhnh2
484	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
485	CH₃NHCH₃	Dimethylamine	ch3nhch3
486	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
487	Li₂O⁺	dilithium oxide cation	li2o+
488	Li₂S	dilithium sulfide	li2s
489	CCO	Dicarbon monoxide	cco
490	CNO^-	fulminate	cno-
491	NCO^-	cyanate	nco-
492	SCN	thiocyanato radical	scn
493	SCN^-	thiocyanide anion	scn-
494	BO₂	Boron dioxide	bo2
495	BO₂^-	Boron dioxide anion	bo2-
496	BO₂⁺	Boron dioxide cation	bo2+
497	N₂O⁺	Nitrous oxide cation	n2o+
498	NNS	Nitrogen sulfide	nns
499	PPO	Phosphorus oxide phosphide	ppo
500	CO₂^-	Carbon dioxide anion	co2-

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

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+

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-

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

N^-

Nitrogen atom anion

N⁺

Nitrogen atom cation

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Vanadium atom

Imidogen

100

NH^-

Imidogen anion

nh-

101

NH⁺

imidogen cation

nh+

102

PH^-

phosphorus monohydride anion

ph-

103

PH⁺

phosphorus monohydride cation

ph+

104

AsH⁺

Arsenic monohydride cation

ash+

105

ND₂

Amidogen-d2

nd2

106

NH₂^-

amino anion

nh2-

107

PH₂

Phosphino radical

ph2

108

PH₂^-

Phosphino anion

ph2-

109

PH₂⁺

Phosphino cation

ph2+

110

AsH₂

Arsenic dihydride

ash2

111

AsH₂⁺

Arsenic dihydride cation

ash2+

112

ND₃

Ammonia-d3

nd3

113

NH₃⁺

ammonia cation

nh3+

114

O^-

Oxygen atom anion

115

O⁺

Oxygen atom cation

116

Chromium atom

117

Hydroxyl-d

118

Mercapto-d

119

Mercapto radical

120

D₂O

Deuterium oxide

d2o

121

D₂S

Hydrogen sulfide-d2

d2s

122

H₂S^-

Hydrogen sulfide anion

h2s-

123

Manganese atom

124

Iodine atom

iodine

125

I^-

Iodine atom anion

iodine-

126

I⁺

Iodine atom cation

iodine+

127

Hydrofluoric acid-d

128

DCl

Hydrochloric acid-d

dcl

129

Hydrogen iodide

130

HI⁺

Hydrogen iodide cation

hi+

131

H₂F⁺

dihydrogen fluoride cation

h2f+

132

H₂I⁺

Iodonium

h2i+

133

Ne^-

Neon atom anion

ne-

134

Ne⁺

Neon atom cation

ne+

135

Argon atom

136

Ar^-

Argon atom anion

ar-

137

Ar⁺

Argon atom cation

ar+

138

Iron atom

139

NeH

neon hydrogen

neh

140

NeH⁺

neon hydrogen cation

neh+

141

Cobalt atom

cobalt

142

Li₂

Lithium diatomic

li2

143

Li₂^-

lithium diatomic anion

li2-

144

Li₂⁺

lithium diatomic cation

li2+

145

NaLi^-

lithium sodium anion

lina-

146

NaLi⁺

lithium sodium cation

lina+

147

LiK

Lithium Potassium

lik

148

NaK

Sodium Potassium

nak

149

K₂

Potassium diatomic

150

Cu₂

Copper diatomic

cu2

151

LiBe

Lithium Beryllium

libe

152

LiMg

Lithium magnesium

limg

153

NaBe

Sodium Beryllium

nabe

154

NaMg

Sodium Magnesium

namg

155

Be₂

Beryllium diatomic

be2

156

Be₂^-

Beryllium diatomic anion

be2-

157

Be₂⁺

Beryllium diatomic cation

be2+

158

Mg₂

Magnesium diatomic

mg2

159

Mg₂^-

magnesium diatomic anion

mg2-

160

Mg₂⁺

magnesium diatomic cation

mg2+

161

Ca₂

Calcium diatomic

ca2

162

LiB

Lithium boride

lib

163

BeB

Beryllium monoboride

beb

164

B₂

Boron diatomic

165

B₂^-

Boron diatomic anion

b2-

166

Al₂

Aluminum diatomic

al2

167

Al₂^-

aluminum diatomic anion

al2-

168

Al₂⁺

aluminum diatomic cation

al2+

169

Ga₂

Gallium diatomic

ga2

170

LiBH₄

Lithium borohydride

libh4

171

Al₂H₆

dialane

al2h6

172

Ga₂H₆

digallane

ga2h6

173

LiC

Lithium Carbide

lic

174

BeC

Beryllium Carbide

bec

175

boron monocarbide

176

BC^-

boron monocarbide anion

bc-

177

BC⁺

boron monocarbide cation

bc+

178

AlC

Aluminum carbide

alc

179

C₂

Carbon diatomic

180

C₂^-

carbon diatomic anion

c2-

181

C₂⁺

carbon diatomic cation

c2+

182

SiC

silicon monocarbide

sic

183

SiC^-

silicon monocarbide anion

sic-

184

SiC⁺

silicon monocarbide cation

sic+

185

Si₂

Silicon diatomic

si2

186

Si₂^-

silcon diatomic anion

si2-

187

Si₂⁺

silcon diatomic cation

si2+

188

Ge₂

Germanium diatomic

ge2

189

C₂H⁺

Ethynyl cation

c2h+

190

ZnCH₂

Zinc methylene

znch2

191

CCH₂

vinylidene

192

CuCH₃

monomethyl copper

cuch3

193

ZnCH₃

Zinc monomethyl

znch3

194

C₂H₄^-

Ethylene anion

c2h4-

195

CH₃CH

methylmethylene

ch3ch

196

CH₂SiH₂

silaethylene

ch2sih2

197

C₂H₅^-

Ethyl anion

c2h5-

198

C₂H₅⁺

Ethyl cation

c2h5+

199

CH₃SiH₃

methyl silane

ch3sih3

200

GeH₃CH₃

methyl germane

geh3ch3

201

C₂H₇⁺

Ethane, protonated

c2h7+

202

LiN⁺

Lithium Nitride cation

lin+

203

BeN

Beryllium mononitride

ben

204

BeN^-

Beryllium mononitride anion

ben-

205

BeN⁺

Beryllium mononitride cation

ben+

206

BN^-

boron nitride anion

bn-

207

AlN^-

aluminum mononitride anion

aln-

208

AlN⁺

aluminum mononitride cation

aln+

209

AlP

Aluminum monophosphide

alp

210

GaN

Gallium mononitride

gan

211

boron nitride

212

BN⁺

boron nitride cation

bn+

213

AlN

Aluminum nitride

aln

214

CN^-

cyanide anion

cn-

215

CN⁺

Cyano cation

cn+

216

Carbon monophosphide

217

CP^-

carbon monophosphide anion

cp-

218

CP⁺

carbon monophosphide cation

cp+

219

SiN

Silicon nitride

sin

220

SiN^-

silicon mononitride anion

sin-

221

SiN⁺

silicon mononitride cation

sin+

222

SiP^-

Silicon monophosphide anion

sip-

223

SiP⁺

Silicon monophosphide cation

sip+

224

TiN

Titanium mononitride

tin

225

N₂⁺

diatomic nitrogen cation

n2+

226

PN^-

phosphorus nitride anion

pn-

227

PN⁺

phosphorus nitride cation

pn+

228

P₂

Phosphorus diatomic

229

P₂^-

phosphorus diatomic anion

p2-

230

P₂⁺

phosphorus diatomic cation

p2+

231

AsN

Arsenic mononitride

asn

232

AsP

Arsenic monophosphide

asp

233

SbN

Antimony nitride

sbn

234

As₂

Arsenic diatomic

as2

235

HNB

hydrogen nitrogen boron

hnb

236

HNC

hydrogen isocyanide

hnc

237

HCN^-

Hydrogen cyanide anion

hcn-

238

HCP

Phosphaethyne

hcp

239

NNH

Dinitrogen monohydride

nnh

240

HPO

Hydrogen phosphorus oxide

hpo

241

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

242

CNH₂

Aminomethylidyne radical

cnh2

243

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

244

H₂CN

Dihydrogen cyanide radical

h2cn

245

H₂CN⁺

hydrocyanonium cation

h2cn+

246

HCNH

methyleneazane

hcnh

247

HCNH⁺

N-protonated HCN

hcnh+

248

N₂H₂

(E)-diazene

n2h2

249

N₂H₂

(Z)-Diazene

n2h2z

250

CH₂PH

Phosphaethene

ch3p

251

N₂H₄⁺

hydrazine cation

n2h4+

252

P₂H₄

Diphosphine

p2h4

253

CH₃NH₂⁺

methyl amine cation

ch3nh2+

254

CH₃PH₂

Methyl phosphine

ch3ph2

255

CH₃NH₃⁺

protonated methylamine

ch3nh3+

256

NH₃NH₃

Ammonia Dimer

nh3nh3

257

LiO

lithium oxide

lio

258

LiO^-

lithium oxide anion

lio-

259

LiO⁺

lithium oxide cation

lio+

260

LiS

Lithium monosulfide

lis

261

LiS⁺

Lithium sulfide cation

lis+

262

NaO

sodium monoxide

nao

263

NaO^-

sodium oxide anion

nao-

264

NaO⁺

sodium oxide cation

nao+

265

Potassium monoxide

266

KO⁺

Potassium monoxide cation

ko+

267

NaS

Sodium sulfide

nas

268

CuO

Copper Monoxide

cuo

269

BeO

beryllium oxide

beo

270

BeO^-

Beryllium monoxide anion

beo-

271

BeO⁺

Beryllium monoxide cation

beo+

272

BeS

beryllium sulfide

bes

273

MgO

magnesium oxide

mgo

274

MgO^-

magnesium oxide anion

mgo-

275

MgO⁺

magnesium oxide cation

mgo+

276

MgS

magnesium sulfide

mgs

277

MgS^-

magnesium sulfide anion

mgs-

278

ZnO

zinc monoxide

zno

279

ZnS

Zinc sulfide

zns

280

BeS^-

Beryllium monosulfide anion

bes-

281

BeS⁺

Beryllium monosulfide cation

bes+

282

BO^-

boron monoxide anion

bo-

283

AlO

Aluminum monoxide

alo

284

AlO^-

Aluminum monoxide anion

alo-

285

AlO⁺

aluminum monoxide cation

alo+

286

boron sulfide

287

BS^-

boron monosulfide anion

bs-

288

BS⁺

boron monosulfide cation

bs+

289

AlS

Aluminum sulfide

als

290

AlS^-

aluminum monosulfide anion

als-

291

AlS⁺

aluminum monosulfide cation

als+

292

ScO

Scandium monoxide

sco

293

BO⁺

boron monoxide cation

bo+

294

carbon monosulfide

295

CS^-

carbon monosulfide anion

cs-

296

CS⁺

carbon monosulfide cation

cs+

297

SiO^-

silicon monoxide anion

sio-

298

SiO⁺

silicon monoxide cation

sio+

299

SiS^-

silicon monosulfide anion

sis-

300

SiS⁺

silicon monosulfide cation

sis+

301

TiO

Titanium monoxide

tio

302

CSe^-

Carbon monoselenide anion

cse-

303

CSe⁺

Carbon monoselenide cation

cse+

304

NS^-

nitrogen sulfide anion

ns-

305

NS⁺

nitrogen sulfide cation

ns+

306

PO^-

phosphorus monoxide anion

po-

307

PO⁺

phosphorus monoxide cation

po+

308

PS^-

phosphorus monosulfide anion

ps-

309

PS⁺

phosphorus monosulfide cation

ps+

310

Vanadium monoxide

311

AsO

Arsenic monoxide

aso

312

O₂⁺

diatomic oxygen cation

o2+

313

SO^-

sulfur monoxide anion

so-

314

S₂^-

sulfur diatomic anion

s2-

315

S₂⁺

sulfur diatomic cation

s2+

316

SeO^-

selenium monoxide anion

seo-

317

SeO⁺

selenium monoxide cation

seo+

318

SeS

Selenium monosulfide

ses

319

SeS^-

selenium monosulfide anion

ses-

320

SeS⁺

selenium monosulfide cation

ses+

321

Se₂^-

selenium diatomic anion

se2-

322

Se₂⁺

selenium diatomic cation

se2+

323

NaOH

sodium hydroxide

naoh

324

MgOH

magnesium hydroxide

mgoh

325

CaOH

Calcium monohydroxide

caoh

326

HCS

Thioformyl radical

hcs

327

HCS^-

Thioformyl anion

hcs-

328

HCS⁺

Thioformyl cation

hcs+

329

HNO^-

Nitrosyl hydride anion

hno-

330

HNS

Sulfur imide

hns

331

HNS^-

Sulfur imide anion

hns-

332

HO₂

Hydroperoxy radical

ho2

333

HO₂^-

Hydroperoxy anion

ho2-

334

HS₂

Thiosulfeno radical

hs2

335

HOCH

hydroxycarbene

hoch

336

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

337

CH₂OH

Hydroxymethyl radical

ch2oh

338

CH₃O

Methoxy radical

ch3o

339

CH₃S

thiomethoxy

ch3s

340

NH₃O

Ammonia Oxide

nh3o

341

H₂POH

Phosphinous acid

h2poh

342

H₃PO

Phosphine oxide

h3po

343

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

344

CH₃OH^-

Methyl alcohol anion

ch3oh-

345

CH₃SeH

Methane selenol

ch3seh

346

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

347

H₂ONH₃

Water Ammonia Dimer

h2onh3

348

LiCl^-

lithium chloride anion

licl-

349

NaF

sodium fluoride

naf

350

NaF^-

sodium fluoride anion

naf-

351

Potassium Fluoride

352

NaCl

Sodium Chloride

nacl

353

NaCl^-

sodium chloride anion

nacl-

354

NaCl⁺

sodium chloride cation

nacl+

355

KCl

Potassium Chloride

kcl

356

CuF

Copper monofluoride

cuf

357

LiBr^-

lithium bromide anion

libr-

358

LiBr⁺

lithium bromide cation

libr+

359

CuCl

Copper monochloride

cucl

360

NaBr

Sodium Bromide

nabr

361

NaBr^-

sodium bromide anion

nabr-

362

NaBr⁺

sodium bromide cation

nabr+

363

KBr

Potassium Bromide

kbr

364

Potassium Iodide

365

LiF^-

lithium fluoride anion

lif-

366

BeF

Beryllium monofluoride

bef

367

BeF^-

Beryllium monofluoride anion

bef-

368

BeF⁺

Beryllium monofluoride cation

bef+

369

BeCl

beryllium monochloride

becl

370

MgF

Magnesium monofluoride

mgf

371

MgF^-

magnesium fluoride anion

mgf-

372

MgF⁺

magnesium fluoride cation

mgf+

373

CaF

Calcium monofluoride

caf

374

MgCl

magnesium monochloride

mgcl

375

MgCl^-

magnesium monochloride anion

mgcl-

376

MgCl⁺

magnesium monochloride cation

mgcl+

377

CaCl

calcium monochloride

cacl

378

ZnF^-

Zinc monofluoride anion

znf-

379

ZnF⁺

Zinc monofluoride cation

znf+

380

ZnCl

Zinc monochloride

zncl

381

BeCl^-

beryllium monochloride anion

becl-

382

BeCl⁺

beryllium monochloride cation

becl+

383

BF^-

Boron monofluoride anion

bf-

384

BF⁺

Boron monofluoride cation

bf+

385

AlF^-

Aluminum monofluoride anion

alf-

386

AlF⁺

Aluminum monofluoride cation

alf+

387

BCl

boron monochloride

bcl

388

BCl^-

boron monochloride anion

bcl-

389

BCl⁺

boron monochloride cation

bcl+

390

AlCl

Aluminum monochloride

alcl

391

AlCl^-

aluminum monochloride anion

alcl-

392

AlCl⁺

aluminum monochloride cation

alcl+

393

ScF

Scandium monofluoride

scf

394

BBr

Boron monobromide

bbr

395

CF^-

carbon monofluoride anion

cf-

396

CF⁺

carbon monofluoride cation

cf+

397

CCl

carbon monochloride

ccl

398

CCl^-

carbon monochloride anion

ccl-

399

CCl⁺

carbon monochloride cation

ccl+

400

SiF^-

silicon monofluoride anion

sif-

401

SiCl^-

silicon monochloride anion

sicl-

402

SiCl⁺

silicon monochloride cation

sicl+

403

nitrogen fluoride

404

NF^-

nitrogen monofluorine anion

nf-

405

NF⁺

nitrogen monofluoirde cation

nf+

406

NCl^-

nitrogen monochloride anion

ncl-

407

NCl⁺

nitrogen monochloride cation

ncl+

408

phosphorus monofluoride

409

PF^-

phosphorus monofluoride anion

pf-

410

PF⁺

phosphorus monofluoride cation

pf+

411

PCl

phosphorus chloride

pcl

412

PCl^-

phosphorus monochloride anion

pcl-

413

PCl⁺

phosphorus monochloride cation

pcl+

414

AsF

Arsenic monofluoride

asf

415

NBr

nitrogen monobromide

nbr

416

SbF

Antimony monofluoride

sbf

417

SbCl

Antimony monochloride

sbcl

418

FO^-

flourine oxide anion

fo-

419

FO⁺

fluorine monoxide cation

fo+

420

ClO^-

chlorine monoxide anion

clo-

421

SF^-

sulfur monofluoride anion

sf-

422

SCl^-

sulfur monochloride anion

scl-

423

BrO^-

Bromine monoxide anion

bro-

424

SeF

Selenium monofluoride

sef

425

Iodine monoxide

426

ClF^-

clorine monofluoride anion

clf-

427

Cl₂

Chlorine diatomic

cl2

428

Cl₂^-

chlorine diatomic anion

cl2-

429

BrF^-

bromine fluoride anion

brf-

430

BrF⁺

bromine fluoride cation

brf+

431

BrCl^-

bromine chloride anion

brcl-

432

BrCl⁺

bromine chloride cation

brcl+

433

Iodine monofluoride

434

ICl

Iodine monochloride

icl

435

IBr

Iodine monobromide

ibr

436

I₂

Iodine diatomic

437

I₂⁺

Iodine diatomic cation

i2+

438

HCCl

Chloromethylene

hccl

439

CHBr

bromomethylene

chbr

440

DOCl

Hypochlorous acid-d

docl

441

HOBr

Hypobromous acid

hobr

442

HOBr⁺

Hypobromous acid cation

hobr+

443

FHF

Hydrogen difluoride

fhf

444

FHF^-

Hydrogen difluoride anion

fhf-

445

NH₂F

monofluoroamine

nh2f

446

H₂F₂

Hydrogen fluoride dimer

h2f2

447

CD₃F

methylfluoride-d3

cd3f

448

CD₃Cl

methyl chloride d3

cd3cl

449

CH₃I

methyl iodide

ch3i

450

Ne₂

Neon diatomic

ne2

451

Ne₂⁺

Neon diatomic cation

ne2+

452

Li₃

Lithium trimer

li3

453

Li₃⁺

Lithium trimer cation

li3+

454

C₃⁺

carbon trimer cation

c3+

455

C₃H₃

cyclopropenyl radical

cpr

456

C₃H₃

Propargyl radical

propargyl

457

C₃H₃^-

Propargyl anion

c3h3-

458

C₃H₃⁺

cyclopropenyl cation

cpr+

459

C₃H₃⁺

Propargyl cation

c3h3+

460

C₃H₅

Allyl radical

allyl

461

C₃H₅⁺

Allyl cation

allyl+

462

CH₃CHCH

1-propenyl radical

ch3chch

463

Zn(CH₃)₂

dimethyl zinc

dmz

464

SiH₂(CH₃)₂

dimethylsilane

dms

465

NaCN

Sodium Cyanide

nacn

466

CuCN

Copper cyanide

cucn

467

CN₂

3H-Diazirin-3-ylidene

cn2

468

NCN

Cyanoimidogen

ncn

469

N₃^-

azide anion

n3-

470

HCCN

cyanomethylene

hccn

471

CH₂N₂

diazirine

ch2n2

472

CH₂NN

diazomethane

ch2nn

473

NH₂CN

cyanamide

474

CH₃CN⁺

Acetonitrile cation

ch3cn+

475

CH₃NC

methyl isocyanide

ch3nc

476

CH₂CHNH

vinylazine

ch2chnh

477

CH₃CHN

methylmethaniminyl radical

ch3chn

478

NHCHNH₂

aminomethanimine

cn2h4

479

C₂H₅N

Aziridine

c2h5n

480

CH₂CHNH₂

aminoethene

481

CH₂NCH₃

N-methylmethanimine

nmm

482

CH₃CHNH

ethanimine

483

NH₂BHNH₂

diaminoborane

nh2bhnh2

484

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

485

CH₃NHCH₃

Dimethylamine

ch3nhch3

486

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

487

Li₂O⁺

dilithium oxide cation

li2o+

488

Li₂S

dilithium sulfide

li2s

489

CCO

Dicarbon monoxide

cco

490

CNO^-

fulminate

cno-

491

NCO^-

cyanate

nco-

492

SCN

thiocyanato radical

scn

493

SCN^-

thiocyanide anion

scn-

494

BO₂

Boron dioxide

bo2

495

BO₂^-

Boron dioxide anion

bo2-

496

BO₂⁺

Boron dioxide cation

bo2+

497

N₂O⁺

Nitrous oxide cation

n2o+

498

NNS

Nitrogen sulfide

nns

499

PPO

Phosphorus oxide phosphide

ppo

500

CO₂^-

Carbon dioxide anion

co2-

501

CO₂⁺

Carbon dioxide cation

co2+

502

OCS⁺

Carbonyl sulfide cation

cos+

503

SiO₂

silicon dioxide

sio2

504

CS₂^-

Carbon disulfide anion

cs2-

505

CS₂⁺

Carbon disulfide cation

cs2+

506

TiO₂

Titanium dioxide

tio2

507

GeS₂

Germanium disulfide

ges2

508

CSe₂

Carbon diselenide

cse2

509

NO₂^-

Nitrogen dioxide anion

no2-

510

PO₂

Phosphorus dioxide

po2

511

PO₂^-

Phosphorus dioxide anion

po2-

512

PO₂⁺

Phosphorus dioxide cation

po2+

513

AsO₂

Aresenic dioxide

aso2

514

O₃^-

Ozone anion

o3-

515

O₃⁺

Ozone cation

o3+

516

SO₂^-

Sulfur dioxide anion

so2-

517

SO₂⁺

Sulfur dioxide cation

so2+

518

S₃^-

Sulfur trimer anion

s3-

519

S₃⁺

Sulfur trimer cation

s3+

520

CS₂H⁺

Carbon disulfide, protonated

cs2h+

521

HNCO

Isocyanic acid

hnco

522

HOCN

cyanic acid

hocn

523

HCO₂^-

formate anion

hco2-

524

HNNO

nitrosoazane

hnno

525

HCOO

formate neutral radical

hcoo

526

HOCO⁺

Hydrocarboxyl cation

hoco+

527

HNO₂

Nitrous acid

hno2

528

HNO₂⁺

nitrous acid cation

hno2+

529

CH₂CO⁺

Ketene cation

ch2co+

530

HCCOH

ethynol

hccoh

531

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

532

CH₂O₂

Dioxirane

diox

533

H₂O₃

Hydrogen trioxide

h2o3

534

HSSSH

trisulfane

hsssh

535

NaOCH₃

Sodium methoxide

naoch3

536

CH₂CHO

Vinyloxy radical

ch2cho

537

CH₃CO

Acetyl radical

ch3co

538

CH₃CO^-

Acetyl anion

ch3co-

539

CH₃CO⁺

acetyl cation

ch3co+

540

CH₂OOH

CH2OOH radical

ch2ooh

541

CH₃OO

methylperoxy radical

ch3oo

542

CH₃OO^-

methylperoxy anion

ch3oo-

543

CH₃OO⁺

methylperoxy cation

ch3oo+

544

CH₂CHOH

ethenol

ch2choh

545

H₂CONH₂⁺

protonated formamide

h2conh2+

546

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

547

CH₂(OH)₂

methanediol

ch2o2h2

548

CH₃OOH

Methyl peroxide

ch3ooh

549

H₂OH₂CO

water formaldehyde dimer

h2oh2co

550

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

551

CH₃CH₂O

Ethoxy radical

ethoxy

552

CH₃OCH₂

methoxymethyl radical

ch3och2

553

CH₃OHH₂O

methanol water dimer

ch3ohh2o

554

H₂OCH₃OH

water methanol dimer

h2och3oh

555

ZnF₂

Zinc difluoride

znf2

556

FCN

Cyanogen fluoride

fcn

557

ClCN

chlorocyanogen

clcn

558

BeF₂

Beryllium fluoride

bef2

559

MgF₂

Magnesium fluoride

mgf2

560

BeCl₂

Beryllium chloride

becl2

561

MgCl₂

Magnesium dichloride

mgcl2

562

CaCl₂

Calcium Chloride

cacl2

563

ZnCl₂

Zinc dichloride

zncl2

564

CaF₂

Calcium difluoride

caf2

565

FCO

Carbonyl fluoride

fco

566

FCO⁺

Carbonyl fluoride cation

fco+

567

ClCO

carbonyl monochloride

clco

568

BrNO

Nitrosyl bromide

brno

569

CF₂^-

Difluoromethylene anion

cf2-

570

CF₂⁺

Difluoromethylene cation

cf2+

571

CCl₂

dichloromethylene

ccl2

572

CCl₂^-

dichloromethylene anion

ccl2-

573

CCl₂⁺

dichloromethylene cation

ccl2+

574

SiCl₂

Dichlorosilylene

sicl2

575

GeF₂

Germanium difluoride

gef2

576

FOO

Dioxygen monofluoride radical

foo

577

ClOO

chloroperoxy radical

cloo

578

ClOO⁺

chloroperoxy cation

cloo+

579

OClO⁺

Chlorine dioxide cation

oclo+

580

ClS₂

Sulfur chloride

cls2

581

NF₂

Difluoroamino radical

nf2

582

NF₂⁺

Difluoroamino cation

nf2+

583

F₂O

Difluorine monoxide

f2o

584

SF₂^-

sulfur difluoride anion

sf2-

585

SF₂⁺

sulfur difluoride cation

sf2+

586

Cl₂O

Dichlorine monoxide

cl2o

587

SCl₂

Sulfur dichloride

scl2

588

BrOCl

Bromine hypochlorite

brocl

589

BrOBr

Bromine oxide

brobr

590

F₃^-

trifluoride anion

f3-

591

Cl₃^-

trichloride anion

cl3-

592

HCCF⁺

fluoroacetylene cation

hccf+

593

HCCCl

Chloroacetylene

hcccl

594

HFCO

formyl fluoride

hfco

595

HFCO⁺

formyl fluoride cation

hfco+

596

COHCl

Formyl chloride

cohcl

597

COHBr

Formyl bromide

cohbr

598

BHF₂

Difluoroborane

bhf2

599

BHCl₂

Borane, dichloro-

bhcl2

600

HOClO

Chlorous acid

hoclo

601

CH₂FCl

fluorochloromethane

ch2fcl

602

CH₂CHF⁺

fluoroethene cation

ch2chf+

603

C₂H₃Cl

Ethene, chloro-

ch2chcl

604

C₂H₃Br

vinyl bromide

c2h3br

605

CH₃OCl

methyl hypochlorite

ch3ocl

606

C₂H₅F

fluoroethane

c2h5f

607

CH₃CH₂Cl

Ethyl chloride

c2h5cl

608

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

609

C₂H₅I

Ethyl iodide

c2h5i

610

KrF₂

Krypton difluoride

krf2

611

B₄H₁₀

Tetraborane(10)

b4h10

612

C₄⁺

Carbon tetramer cation

c4+

613

C₄H₂

Diacetylene

c4h2

614

C₂H₃CCH

1-Buten-3-yne

c2h3cch

615

C₄H₄

cyclobutadiene

cbd

616

H₂CCCCH₂

Butatriene

h2cccch2

617

C₄H₆

Cyclobutene

c822355

618

C₄H₆

Methylenecyclopropane

c6142730

619

CH₂CCHCH₃

1,2-Butadiene

butad12

620

CH₂CHCHCH₂

1,3-Butadiene

c106990

621

CH₃CCCH₃

2-Butyne

c503173

622

CHCCH₂CH₃

1-Butyne

c107006

623

CH₃CHCHCH₂

methylallyl radical

c4h7

624

C₄H₈

methylcyclopropane

mcp

625

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

626

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

627

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

628

B(CH₃)₃

trimethylborane

bme3

629

Al(CH₃)₃

trimethyl aluminum

tma

630

C(CH₃)₃

Tert-butyl radical

tbutyl

631

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

632

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

633

CH₃CH(CH₃)CH₃

Isobutane

isobutane

634

SiH(CH₃)₃

trimethylsilane

trimsi

635

Li₃N

trilithium nitride

li3n

636

C₂N₂⁺

Cyanogen cation

c2n2+

637

P₄

Phosphorus tetramer

638

HCCCN

Cyanoacetylene

hcccn

639

C₃H₃N

acrylonitrile

ch2chcn

640

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

641

CH₅N₃

Guanidine

guanidine

642

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

643

CH₆N₃⁺

guanidinium

ch6n3+

644

C₃H₇N

Cyclopropylamine

cpram

645

C₃H₇N

Azetidine

azet

646

C₂H₈N₂

Ethylenediamine

ethdiam

647

CH₃NHNHCH₃

dimethyl hydrazine

dmh

648

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

649

N(CH₃)₃

Trimethylamine

trimeam

650

P(CH₃)₃

trimethylphosphine

tmp

651

As(CH₃)₃

trimethyl arsine

tmas

652

B₂O₂

Diboron dioxide

b2o2

653

CO₃

Carbon trioxide

co3

654

CO₃^--

carbonate

co3--

655

NO₃

Nitrogen trioxide

no3

656

NO₃⁺

nitrogen trioxide cation

no3+

657

SO₃^-

Sulfur trioxide anion

so3-

658

SO₃⁺

Sulfur trioxide cation

so3+

659

SeO₃

selenium trioxide

seo3

660

HCO₃^-

bicarbonate anion

hco3-

661

HSO₃

Hydroxysulfonyl radical

hso3

662

C₂H₂CO

cyclopropenone

c2h2co

663

HCCCHO

2-propynal

hcccho

664

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

665

H₂CO₃

Carbonic acid

h2co3

666

H₂CS₃

thiocarbonic acid

h2cs3

667

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

668

H₂SO₃

Sulfurous acid

h2so3

669

CH₃COO^-

acetate anion

ch3coo-

670

CH₃ONO

Methyl nitrite

ch3ono

671

NH₂COOH

Carbamic acid

nh2cooh

672

H₃BO₃

Boric acid

h3bo3

673

H₃CO₃⁺

carbonic acid, protonated

h3co3+

674

C₃H₄O

2-Propyn-1-ol

c107197

675

C₃H₄O

allenol

c9000071

676

C₃H₄O

Cyclopropanone

cpone

677

C₃H₄O

Methylketene

c6004440

678

NH₂CONH₂⁺

Urea cation

urea+

679

NH₂CSNH₂

Thiourea

thiourea

680

C₂H₄O₂

1,3-dioxetane

c2h4o2

681

CH₃COOH

Acetic acid

ch3cooh

682

CH₃OCHO

methyl formate

ch3ocho

683

CHOCH₂OH

hydroxy acetaldehyde

haa

684

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

685

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

686

HCOOHH₂O

Formic acid water dimer

hcoohh2o

687

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

688

CH₃COCH₂

Acetonyl radical

ch3coch2

689

CH₃CONH₂

Acetamide

acetamide

690

C₂H₅OO

ethylperoxy radical

c2h5oo

691

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

692

C₃H₆O

2-Propen-1-ol

c107186

693

C₃H₆O

Propylene oxide

prox

694

CH₃COCH₃^-

acetone anion

ch3coch3-

695

C₃H₆S

Thietane

thietane

696

C₃H₆S

Thiirane, methyl-

methiirane

697

CH₃CSCH₃

Thioacetone

ch3csch3

698

CH₃OOCH₃

dimethylperoxide

dmp

699

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

700

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

701

HOCH₂CH₂NH₂

monoethanolamine

mea

702

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

703

CH₃OC₂H₅

Ethane, methoxy-

etome

704

CH₃CHSHCH₃

2-Propanethiol

isoprsh

705

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

706

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

707

Na₂F₂

Sodium Fluoride Dimer

na2f2

708

Na₂Cl₂

Disodium dichloride

na2cl2

709

C₂F₂

difluoroacetylene

c2f2

710

C₂Cl₂

dichloroacetylene

c2cl2

711

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

712

ClNO₂

Nitryl chloride

clno2

713

BrONO

Bromine nitrite

brono

714

N₂F₂

(Z)-Difluorodiazene

n2f2_z

715

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

716

COFCl

Carbonic chloride fluoride

cofcl

717

CCl₂O

Phosgene

cl2co

718

Cl₂CS

Thiophosgene

cl2cs

719

COBr₂

Carbonic dibromide

cobr2

720

BF₃

Borane, trifluoro-

bf3

721

BF₃^-

Borane, trifluoro- anion

bf3-

722

AlF₃

Aluminum trifluoride

alf3

723

AlF₂Cl

Aluminum chloride difluoride

alclf2

724

ScF₃

Scandium trifluoride

ScF3

725

AlFCl₂

Aluminum dichloride fluoride

alcl2f

726

AlCl₃

Aluminum trichloride

alcl3

727

BBr₃

Boron tribromide

bbr3

728

AlBr₃

Aluminum Bromide

albr3

729

ClO₃

Chlorine trioxide

clo3

730

ClO₃^-

chlorate anion

clo3-

731

BrO₃^-

Bromate anion

bro3-

732

CF₃

Trifluoromethyl radical

cf3

733

CF₃^-

Trifluoromethyl anion

cf3-

734

CF₃⁺

Trifluoromethyl cation

cf3+

735

CCl₃

Trichloromethyl radical

ccl3

736

CCl₃^-

Trichloromethyl anion

ccl3-

737

CCl₃⁺

Trichloromethyl cation

ccl3+

738

SiCl₃

trichlorosilyl radical

sicl3

739

SiCl₃⁺

trichlorosilyl cation

sicl3+

740

FOOF

Perfluoroperoxide

foof

741

F₂SO

Thionyl Fluoride

f2so

742

FSSF

Difluorodisulfane

fssf

743

S₂F₂

Thio-thionyl fluoride

s2f2

744

SOCl₂

thionyl chloride

socl2

745

SeOCl₂

selenium oxychloride

seocl2

746

NF₃^-

Nitrogen trifluoride anion

nf3-

747

NF₃⁺

Nitrogen trifluoride cation

nf3+

748

PF₃

Phosphorus trifluoride

pf3

749

AsF₃

Arsenic trifluoride

asf3

750

PCl₃

Phosphorus trichloride

pcl3

751

PBr₃

Phosphorus tribromide

pbr3

752

AsBr₃

Arsenic tribromide

asbr3

753

ClSSCl

Disulfur dichloride

s2cl2

754

SF₃

Sulfur trifluoride

sf3

755

BrF₃

Bromine trifluoride

brf3

756

CHF₂Cl

difluorochloromethane

chf2cl

757

CHFCl₂

fluorodichloromethane

chfcl2

758

CDCl₃

trichloromethane-d

cdcl3

759

SiHCl₃

Trichlorosilane

sihcl3

760

CHCl₂I

dichloroiodomethane

chcl2i

761

CHClBr₂

Methane, dibromochloro-

chclbr2

762

CHBr₃

bromoform

chbr3

763

CHI₃

Iodoform

chi3

764

C₂H₂F₂

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

c2h2f2e

765

C₂H₂F₂

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

c2h2f2z

766

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

767

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

768

CHClCHCl

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

chclchcle

769

CHClCHCl

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

chclchclz

770

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

771

CH₃COF

Acetyl fluoride

ch3cof

772

CH₂ClCHO

chloroacetaldehyde

ch2clcho

773

CH₃COCl

Acetyl Chloride

ch3cocl

774

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

775

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

776

CH₂CFCH₃

2-fluoropropene

2fpro

777

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

778

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

779

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

780

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

781

CH₃CH₂CH₂Br

n-propyl bromide

prbr

782

CH₃CHBrCH₃

i-propyl bromide

iprbr

783

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

784

C₅H₅

cyclopentadienyl radical

c5h5

785

C₅H₅^-

cylopentadienyl anion

c5h5-

786

C₅H₆

1,3-Cyclopentadiene

c542927

787

C₅H₆

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

c78808

788

C₅H₆

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

c2004695

789

C₅H₆

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

c1574409

790

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

791

C₅H₆

Cyclopropylacetylene

c6746947

792

C₅H₇

1,3-pentadienyl radical

pdyl

793

C₅H₇

cyclopentenyl radical

cpyl

794

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

795

C₅H₈

1,2-Pentadiene

c591957

796

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

797

C₅H₈

1,3-Pentadiene, (E)-

c2004708

798

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

799

C₅H₈

1,4-Pentadiene

c591935

800

C₅H₈

1-pentyne

a1pentyne

801

C₅H₈

2,3-Pentadiene

c591968

802

C₅H₈

Cyclobutane, methylene-

c1120565

803

C₅H₈

Cyclopentene

c142290

804

C₅H₈

Ethenylcyclopropane

c693867

805

C₅H₁₀

1-Butene, 2-methyl-

c563462

806

C₅H₁₀

2-Butene, 2-methyl-

c513359

807

C₅H₁₀

2-Pentene, (E)-

c646048

808

C₅H₁₀

2-Pentene, (Z)-

c627203

809

C₅H₁₀

Cyclopentane

c287923

810

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

811

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

812

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

813

C₅H₁₂

Butane, 2-methyl-

buta2

814

C₅H₁₂

Pentane

pentane

815

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

816

Si(CH₃)₄

tetramethylsilane

tms

817

N₂O₃

Dinitrogen trioxide

n2o3

818

C₃H₂N₂

Malononitrile

c3h2n2

819

CH₂N₄

1H-Tetrazole

1htz

820

C₃H₃N₂

imidazolyl radical

821

C₃H₃N₂^-

imidizolyl anion

im-

822

C₂H₃N₃

1H-1,2,4-Triazole

c288880

823

C₄H₄N

pyrrolide radical

c4h4n

824

C₄H₄N^-

pyrrolide anion

c4h4n-

825

C₄H₅N

(E)-2-Butenenitrile

c627269

826

C₄H₅N

(Z)-2-Butenenitrile

c1190767

827

C₄H₅N

2H-pyrrole

pyrrole2

828

C₄H₅N

3H-pyrrole

pyrrole3

829

C₄H₅N

Cyclopropanecarbonitrile

c5500210

830

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

831

C₃H₆N₂

3-Aminopropionitrile

c151188

832

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

833

CH₃CH₂CH₂CN

Butanenitrile

c109740

834

C₅H₈

Bicyclo[2.1.0]pentane

c185944

835

C₅H₈

Spiropentane

c157404

836

C₄H₉N

Cyclobutylamine

cbam

837

C₄H₉N

Pyrrolidine

pyrrolidine

838

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

839

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

840

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

841

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

842

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

843

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

844

C₃O₂⁺

Carbon suboxide cation

c3o2+

845

CaCO₃

Calcium Carbonate

caco3

846

ONONO

Nitrosyl nitrite

onono

847

PO₄^---

phosphate

po4---

848

SO₄^--

sulfate

so4--

849

HOONO₂

peroxy nitric acid

hoono2

850

HSO₄^-

bisulfate anion

hso4-

851

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

852

C₃H₂O₂

Propiolic acid

c3h2o2

853

CHOCOOH

oxo acetic acid

oaa

854

H₂SO₄

Sulfuric acid

h2so4

855

H₂SeO₄

Selenic acid

h2seo4

856

C₃H₃NO

Oxazole

oxazole

857

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

858

CH₃NO₃

Methyl nitrate

ch3no3

859

H₃PO₄

Phosphoric Acid

h3po4

860

C₄H₄O⁺

Furan cation

furan+

861

C₄H₄S

Thiophene

furans

862

C₃H₄O₂

β–Propiolactone

beta

863

C₃H₄O₂

2-Propenoic acid

propenoic2

864

C₃H₄O₂

Methyl glyoxal

megly

865

C₃H₄O₂

propanedial

866

C₃H₄O₂

propenalol

867

HOCHCCHOH

allenediol

aldiol

868

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

869

C₂H₄O₃

trioxolane124

triox

870

HOCH₂COOH

Hydroxyacetic acid

hac

871

CH₂CHCONH₂

Acrylamide

c79061

872

CH₅N₃S

Hydrazinecarbothioamide

c79196

873

H₂NCH₂COOH

Glycine

glycine

874

C₄H₆O

cis-2-butenal

butenal2c

875

C₄H₆O

Cyclobutanone

cbutone

876

C₄H₆O

Furan, 2,3-dihydro-

furan23h

877

C₄H₆O

Furan, 2,5-dihydro-

furan25h

878

CH₂CHOCHCH₂

Vinyl ether

vinylether

879

CHOCHCHCH₃

2-Butenal

butenal2

880

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

881

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

882

C₂H₆N₂O

Urea, methyl-

c598505

883

C₃H₆O₂

1,3-Dioxolane

dioxolane

884

CH₃CH₂COOH

Propanoic Acid

propanoic

885

CH₃COOCH₃

methyl acetate

aame

886

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

887

C₃H₇NO

dimethylformamide

dmf

888

C₃H₇NO

Propanamide

propanam

889

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

890

C₄H₈O

Cyclobutanol

c2919235

891

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

892

CH₃COCH₂CH₃

2-Butanone

buta2one

893

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

894

CHOCH₂CH₂CH₃

Butanal

butanal

895

C₃H₈O₂

1,3-Propanediol

c504632

896

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

897

C₃H₈O₂

Methane, dimethoxy-

c109875

898

C₃H₈O₂

Propylene glycol

c57556

899

C₃H₈S₂

1,3-Propanedithiol

c109808

900

C₄H₁₀O

1-Butanol

butanol1

901

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

902

C₄H₁₀O

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

butanol2

903

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

904

C₄H₁₀O

Propane, 2-methoxy-

c598538

905

C₄H₁₀O⁺

1-Butanol cation

butanol1+

906

C₂H₅SC₂H₅

Diethyl sulfide

etset

907

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

908

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

909

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

910

FNO₃

Fluorine nitrate

fno3

911

ClONO₂

Chlorine nitrate

clono2

912

BrONO₂

Bromine nitrate

brono2

913

TiCl₄

Titanium tetrachloride

ticl4

914

ClO₄^-

perchlorate anion

clo4-

915

BF₄^-

tetrafluoroboron anion

bf4-

916

ClFO₃

Perchloryl fluoride

clfo3

917

SO₂F₂

Sulfuryl fluoride

so2f2

918

SO₂Cl₂

Sulfuryl chloride

so2cl2

919

F₃NO

Nitrogen trifluoride oxide

f3no

920

F₃PO

Phosphoryl fluoride

pf3o

921

Cl₃PO

Phosphoryl chloride

pcl3o

922

CF₄

Carbon tetrafluoride

cf4

923

SiF₄

Silicon tetrafluoride

sif4

924

TiF₄

Titanium tetrafluoride

tif4

925

CFCl₃

Trichloromonofluoromethane

cfcl3

926

CCl₄⁺

Carbon tetrachloride cation

ccl4+

927

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

928

SiCl₄

Silane, tetrachloro-

sicl4

929

CF₃I

trifluoroiodomethane

cf3i

930

CBrCl₃

Methane, bromotrichloro-

cbrcl3

931

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

932

GeCl₄

Germanium Tetrachloride

gecl4

933

CBr₃I

tribromoiododmethane

cbr3i

934

C₂HF₃

Trifluoroethylene

c2hf3

935

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

936

CHClCCl₂

Trichloroethylene

chclccl2

937

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

938

HClO₄

perchloric acid

hclo4

939

HSO₃F

Fluorosulfonic acid

hso3f

940

CF₃OH

trifluoromethanol

cf3oh

941

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

942

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

943

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

944

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

945

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

946

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

947

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

948

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

949

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

950

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

951

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

952

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

953

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

954

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

955

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

956

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

957

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

958

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

959

CH₃CClCHCH₃

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

bute2cl2e

960

CH₃CClCHCH₃

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

bute2cl2z

961

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

962

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

963

C₄H₉F

1-fluorobutane

butaf1

964

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

965

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

966

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

967

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

968

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

969

C₆H₂

hexatriyne

c6h2

970

C₆H₄

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

c6h4e

971

C₆H₄

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

c6h4z

972

C₆H₄

Benzyne

benzyne

973

C₆H₅

phenyl

974

C₆H₅^-

phenyl anion

phenyl-

975

C₆H₆

2,4-Hexadiyne

hexadiyne

976

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

977

C₆H₆

Trimethylenecycopropane

tmcp

978

C₆H₈

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

c821078

979

C₆H₈

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

c59660650

980

C₆H₈

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

hexatri135

981

C₆H₈

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

hetr234c

982

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

983

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

984

C₆H₈

3-Methylenecyclopentene

c930267

985

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

986

C₆H₈

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

c30830207

987

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

988

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

989

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

990

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

991

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

992

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

993

C₆H₁₀

1-Hexyne

hexyne1

994

C₆H₁₀

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

hexdi24ee

995

C₆H₁₀

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

hexdi24ez

996

C₆H₁₀

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

hexdi24zz

997

C₆H₁₀

2-Hexyne

c764352

998

C₆H₁₀

cyclohexene

999

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1000

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1001

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1002

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1003

C₆H₁₂

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

dmcb12t

1004

C₆H₁₂

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

dmcb13t

1005

C₆H₁₂

(E)-2-Hexene

e2hexene

1006

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1007

C₆H₁₂

(E)-hex-3-ene

e3hexene

1008

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1009

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1010

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1011

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1012

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1013

C₆H₁₂

3-methylenepentane

c760214

1014

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1015

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1016

C₆H₁₂

Cyclohexane

cyclohexane

1017

C₆H₁₂

Cyclopentane, methyl-

c96377

1018

C₆H₁₂

Ethylcyclobutane

c4806615

1019

C₆H₁₂

hex-1-ene

hexene1

1020

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1021

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1022

C₆H₁₄

Hexane

hexane

1023

C₆H₁₄

Pentane, 2-methyl-

penta2

1024

C₆H₁₄

Pentane, 3-methyl-

penta3

1025

C₄N₂

2-Butynedinitrile

c4n2

1026

C₄H₂N₂

Fumaronitrile

c4h2n2

1027

C₂H₂N₄

sym-tetrazine

ttz

1028

C₃H₃N₃

1,3,5-Triazine

triazine135

1029

CH₃N₅

5-Aminotetrazole

c4418615

1030

C₄H₄N₂

1,3-Diazine

diazine13

1031

C₄H₄N₂

Pyrazine

pyrazine

1032

C₄H₄N₂

Pyridazine

pyridazine

1033

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1034

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1035

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1036

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1037

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1038

C₅H₅N

Pyridine

pyridine

1039

B₃N₃H₆

borazine

1040

C₆H₆

Fulvene

fulvene

1041

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1042

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1043

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1044

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1045

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1046

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1047

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1048

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1049

C₅H₉N

Pentanenitrile

c110598

1050

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1051

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1052

C₅H₁₁N

Cyclopentanamine

cypentam

1053

C₅H₁₁N

Piperidine

piper

1054

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1055

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1056

Na₂CO₃

Sodium Carbonate

na2co3

1057

C₂O₄^--

oxalate anion

c2o4

1058

C₂H₃NO₃

Oxamic acid

oxamic

1059

C₄H₄O₂

2(5H)-Furanone

furanone

1060

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1061

C₂H₄N₂O₂

Oxalamide

oxalamide

1062

C₂H₄CO₃

Ethylene carbonate

etco3

1063

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1064

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1065

C₄H₅NO

3-Methylisoxazole

isox3m

1066

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1067

C₄H₅NS

4-Methylthiazole

c693958

1068

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1069

C₅H₆O

2-methylfuran

furan2m

1070

C₅H₆O

3-Methylfuran

furan3m

1071

C₅H₆S

Thiophene, 2-methyl-

c554143

1072

C₅H₆S

Thiophene, 3-methyl-

c616444

1073

C₄H₆O₂

2,3-Butanedione

c431038

1074

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1075

C₄H₆O₂

Crotonic Acid

crot

1076

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1077

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1078

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1079

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1080

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1081

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1082

C₄H₆OS

Vinyl sulfoxide

c1115157

1083

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1084

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1085

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1086

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1087

C₄H₇NO

2-Pyrrolidinone

c616455

1088

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1089

C₄H₇NO

Methacrylamide

c79390

1090

C₄H₇NO

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

c1120645

1091

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1092

C₃H₇ONO

Propyl nitrite

prono

1093

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1094

CH₃CH(NH₂)COOH

Alanine

alanine

1095

CH₃NHCH₂COOH

Sarcosine

sarcosine

1096

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1097

NH₂COOC₂H₅

Urethane

urethane

1098

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1099

C₅H₈O

Cyclopentanone

c120923

1100

C₅H₈O

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

c1487156

1101

C₅H₈O

Methyl cyclopropyl ketone

c765435

1102

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1103

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1104

C₄H₈O₂

1,3-Dioxane

dioxan13

1105

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1106

C₄H₈O₂

1,4-Dioxane

dioxan14

1107

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1108

C₄H₈OS

s-Ethyl thioacetate

c625605

1109

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1110

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1111

C₄H₉NO

Butanamide

c541355

1112

C₄H₉NO

Propanamide, 2-methyl-

c563837

1113

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1114

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1115

C₅H₁₀O

2-methylbutyraldehyde

2meba

1116

C₅H₁₀O

2-Pentanone

mpk

1117

C₅H₁₀O

Cyclopentanol

c96413

1118

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1119

C₅H₁₀O

Pentanal

pal

1120

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1121

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1122

C₅H₁₀S

Cyclopentanethiol

c1679078

1123

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1124

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1125

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1126

C₄H₁₀O₂

1,3-Butanediol

budiol13

1127

C₄H₁₀O₂

1,4-Butanediol

budiol14

1128

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1129

C₄H₁₀OS

Diethyl sulfoxide

c70291

1130

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1131

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1132

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1133

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1134

C₅H₁₂O

1-Pentanol

pentanol1

1135

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1136

C₅H₁₂O

2-Pentanol

peol2

1137

C₅H₁₂O

3-Pentanol

pentan3ol

1138

C₅H₁₂O

Butane, 1-methoxy-

meobu

1139

C₅H₁₂O

Propane, 1-ethoxy-

proet

1140

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1141

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1142

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1143

C₅H₁₂S

1-Pentanethiol

c110667

1144

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1145

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1146

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1147

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1148

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1149

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1150

C₅H₁₂S

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

c6163640

1151

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1152

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1153

B₂F₄

Diboron tetrafluoride

b2f4

1154

B₂Cl₄

Diboron tetrachloride

b2cl4

1155

C₂F₄

Tetrafluoroethylene

c2f4

1156

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1157

C₂FCl₃

fluorotrichloroethene

c2fcl3

1158

C₂Cl₄

Tetrachloroethylene

c2cl4

1159

CF₃OF

Trifluoromethylhypofluorite

cf3of

1160

AsF₅

Arsenic pentafluoride

asf5

1161

PCl₅

Phosphorus pentachloride

pcl5

1162

SF₅

Sulfur pentafluoride

sf5

1163

SbCl₅

Antimony pentachloride

sbcl5

1164

BrF₅

bromine pentafluoride

brf5

1165

ClF₅

chlorinepentafluoride

clf5

1166

CF₃CHO

trifluoroacetaldehyde

cf3cho

1167

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1168

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1169

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1170

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1171

CF₃COOH

trifluoroacetic acid

cf3cooh

1172

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1173

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1174

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1175

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1176

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1177

C₄H₈Cl₂

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

c2211678

1178

C₄H₈Cl₂

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

c4028562

1179

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1180

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1181

C₆H₅CH₂

benzyl radical

benzyl

1182

C₆H₅CH₃

toluene

1183

C₇H₈

cycloheptatriene

cht

1184

C₇H₈

Norbornadiene

norbor

1185

C₇H₁₂

Norbornane

nor

1186

C₇H₁₄

cycloheptane

c7h14

1187

C₇H₁₆

2-methylhexane

2mhex

1188

C₇H₁₆

3-methylhexane

hex3m

1189

C₇H₁₆

heptane

1190

C₆H₇N

2-Methylpyridine

1191

C₆H₅NH₂

aniline

1192

C₆H₁₃N

2-Methylpiperidine

pip2m

1193

C₆H₁₃N

cyclohexanamine

cham

1194

C₆H₁₅N

triethylamine

tea

1195

N₂O₅

Dinitrogen pentoxide

n2o5

1196

C₄H₂O₃

Maleic Anhydride

malan

1197

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1198

C₆H₅O

phenoxy radical

phenoxy

1199

C₅H₅NO

2(1H)-Pyridinone

c72762006

1200

C₅H₅NO

2(3H)-Pyridinone

c9000048

1201

C₅H₅NO

2(5H)-Pyridinone

c9000037

1202

C₅H₅NO

2-Pyridinol

c109104

1203

C₅H₅NO

3(2H)-Pyridinone

c9000004

1204

C₅H₅NO

3(4H)-Pyridinone

c9000026

1205

C₅H₅NO

3(6H)-Pyridinone

c9000015

1206

C₅H₅NO

3-Pyridinol

c109002

1207

C₅H₅NO

4(1H)-Pryidinone

c9000060

1208

C₅H₅NO

4(3H)-Pryidinone

c9000059

1209

C₅H₅NO

4-Pyridinol

c626642

1210

C₆H₅OH

phenol

1211

C₆H₆O

2,4-Cyclohexadienone

c24599573

1212

C₆H₆O

2,5-Cyclohexadienone

c5664335

1213

C₆H₅SH

Benzenethiol

phsh

1214

HO₂CCHNH₂CH₂OH

Serine

serine

1215

C₅H₈O₂

Acetylacetone

acac

1216

C₄H₈O₂S

Sulfolane

sulfolane

1217

CH(C₂H₃)₃

trivinyl methane

tvm

1218

C₆H₁₀O

cyclohexanone

chexo

1219

C₆H₁₂O

hexanal

c6h12o

1220

C₃H₇OC₃H₇

di-n-propyl ether

propr

1221

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1222

PF₆^-

Hexafluorophosphate ion

pf6-

1223

SeF₆

Selenium hexafluoride

sef6

1224

SF₅Cl

sulfur chloropentafluoride

sf5cl

1225

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1226

CF₃CHCl₂

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

cf3chcl2

1227

CHCl₂CClF₂

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

chcl2cclf2

1228

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1229

C₆H₅F

Fluorobenzene

bzf

1230

C₆H₅Cl

chlorobenzene

bzcl

1231

C₆H₅Br

bromobenzene

bzbr

1232

C₈H₆

Calicene

calicene

1233

C₆H₅CCH

phenylacetylene

phac

1234

C₈H₆

benzocyclobutadiene

bcbd

1235

C₈H₆

Pentalene

pentalene

1236

C₆H₅CHCH₂

Styrene

styrene

1237

C₈H₈

cyclooctatetraene

cot

1238

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1239

CH₃C₆H₄CH₃

meta-xylene

mxylene

1240

CH₃C₆H₄CH₃

paraxylene

pxylene

1241

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1242

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1243

C₈H₁₈

Octane

c8h18

1244

C₆H₅CN

phenyl cyanide

phcn

1245

C₆H₁₂N₂

Triethylenediamine

ted

1246

C₄O₄^--

squarate dianion

c4o4--

1247

S₈

Octasulfur

1248

C₆H₄O₂

parabenzoquinone

pbq

1249

C₄H₄N₂O₂

Uracil

uracil

1250

C₆H₅OCH₃

Anisole

anisole

1251

C₅H₉NO₂

Proline

proline

1252

C₆H₁₂O₂

Methyl pivalate

c598981

1253

C₆H₁₂O₂

Hexanoic acid

hexa

1254

C₄F₄

tetrafluorcyclobutadiene

c4f4

1255

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1256

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1257

CF₂ClCF₂Cl

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

cf2clcf2cl

1258

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1259

CF₂ClCFCl₂

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

cf2clcfcl2

1260

CF₃CCl₃

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

cf3ccl3

1261

C₂F₆

hexafluoroethane

c2f6

1262

IF₇

Iodine heptafluoride

if7

1263

C₆H₄F₂

metadifluorobenzene

mdfb

1264

C₆H₄F₂

orthodifluorobenzene

odfb

1265

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1266

C₉H₈

Indene

indene

1267

C₉H₈

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

snt

1268

C₉H₁₂

n-propyl benzene

prbz

1269

C(CN)₄

tetracyanomethane

c5n4

1270

C₅H₄N₄

purine

1271

C₈H₇N

Indole

indole

1272

C₃H₃N₃O₃

cyanuric acid

cyanuric

1273

C₆H₅NO₂

Nitrobenzene

c6h5no2

1274

C₆H₅COOH

benzoic acid

benzo

1275

CH₃COC₆H₅

acetophenone

acph

1276

C₃Cl₃N₃

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

c3cl3n3

1277

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1278

C₁₀H₈

Azulene

azu

1279

C₁₀H₁₆

adamantane

1280

C₆N₄

Tetracyanoethylene

tcne

1281

C₆N₄^-

tetracyanoethylene anion

tcne-

1282

C₁₀H₂₂

Decane

decane

1283

C₄F₆

perfluorobutadiene

c4f6

1284

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1285

C₃F₈

perfluoropropane

c3f8

1286

Fe(CO)₅

Iron pentacarbonyl

ipc

1287

Fe(C₅H₅)₂

ferrocene

fecp2

1288

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1289

C₁₂H₈

Acenaphthylene

acenaph

1290

C₁₂H₁₀

Heptalene

heptalene

1291

C₆H₁₂O₆

Inositol

inositol

1292

C₆F₆

hexafluorobenzene

c6f6

1293

C₁₄H₁₀

Anthracene

anth

1294

C₁₄H₁₀

Phenanthrene

phenanthrene

1295

C₁₂H₁₀N₂

azobenzene

1296

C₁₆H₁₀

Pyrene

pyrene

1297

C₁₈H₁₂

Tetracene

tetracene

1298

C₂₄H₁₂

Coronene

coronene

1299

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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