CCCBDB List of Species with completed calculations

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List of which calculations are completed at wB97X-D /aug-cc-pVDZ

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
4	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
5	He	Helium atom	¹S	K_h
6	He	Helium atom
7	He⁺	Helium atom cation	²S	K_h
8	HeH⁺	Helium hydride cation	¹Σ	C_∞v
9	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
10	Li^-	Lithium atom anion	¹S	K_h
11	LiH⁺	lithium hydride cation	²Σ	C_∞v
12	MgH	magnesium monohydride	²Σ	C_∞v
13	ZnH⁺	Zinc, protonated
14	BeH₂⁺	Beryllium dihydride cation
15	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
16	Al	Aluminum atom	²P	K_h
17	Al^-	Aluminum atom anion	³P	K_h
18	Al⁺	Aluminum atom cation	¹S	K_h
19	Ga	Gallium atom	²P
20	Ga^-	Gallium atom anion	³P	O_h
21	Ga⁺	Gallium atom cation	¹S
22	BH	Boron monohydride	¹Σ	C_∞v
23	BH	Boron monohydride	³Π	C_∞v
24	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
25	GaH	Gallium monohydride	¹Σ	C_∞v
26	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
27	BH₃⁺	boron trihydride cation	²B₂	C_2v
28	BH₃⁺	boron trihydride cation		C_2v
29	AlH₃	aluminum trihydride	¹A₁^'	D_3h
30	AlH₃^-	aluminum trihydride anion		C_3v
31	BH₄	borohydride	²B₂	C_2v
32	BH₄^-	borohydride anion	¹A₁	T_d
33	C	Carbon atom	³P₀	K_h
34	Si^-	Silicon atom anion	⁴S	K_h
35	Ge	Germanium atom	³P	K_h
36	Ge^-	Germanium anion	⁴S	K_h
37	Ge⁺	Germanium cation	²P	K_h
38	CH	Methylidyne	²Π_1/2	C_∞v
39	SiH	Silylidyne	²Π	C_∞v
40	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
41	GeH	germylidene	²Π	C_∞v
42	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
43	CH₂^-	methylene anion	²B₁	C_2v
44	GeH₂	germylene	¹A₁	C_2v
45	CH₃	Methyl radical	²A₁	D_3h
46	SiH₃	Silyl radical	²A₁	C_3v
47	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
48	GeH₃	Germyl radical	²A₁	C_3v
49	GeH₃⁺	germyl cation	¹A₁^'	D_3h
50	CH₄	Methane	¹A₁	T_d
51	CH₄^-	Methane anion	²A₁	T_d
52	CH₄^-	Methane anion	²A₁	C_3v
53	SiH₂D₂	silane-d2
54	SiH₄	Silane	¹A₁	T_d
55	GeH₄	Germane	¹A₁	T_d
56	SiH₅⁺	Silane, protonated
57	N	Nitrogen atom	⁴S	K_h
58	P	Phosphorus atom	⁴S	K_h
59	V⁺	Vanadium atom cation	⁵D	K_h
60	As	Arsenic atomic	⁴S	K_h
61	As^-	Arsenic anion	³P	K_h
62	As⁺	Arsenic cation	³P	K_h
63	PH	phosphorus monohydride	³Σ^-	C_∞v
64	AsH	Arsenic monohydride	³Σ	C_∞v
65	NH₂	Amino radical	²B₁	C_2v
66	NH₂⁺	Amino cation	³B₁	C_2v
67	NH₂⁺	Amino cation	¹A₁	C_2v
68	NH₃	Ammonia	¹A₁	C_3v
69	NH₃^-	Ammonia anion	²A₁	C_3v
70	PH₃	Phosphine	¹A₁	C_3v
71	PH₃⁺	Phosphine cation	²A₁	C_3v
72	AsH₃	Arsine	¹A₁	C_3v
73	AsH₃⁺	Arsine cation	²A₁	C_3v
74	AsH₄⁺	Arsonium
75	NH₄	Ammonium radical
76	NH₄⁺	ammonium cation	¹A₁	T_d
77	PH₄	Phosphoranyl radical
78	PH₄⁺	phosphonium cation
79	O	Oxygen atom	³S	K_h
80	S	Sulfur atom	³P	K_h
81	S	Sulfur atom
82	S^-	Sulfur atom anion	²P	K_h
83	S⁺	Sulfur atom cation	⁴S	K_h
84	Se	Selenium atom	³P	K_h
85	Se^-	Selenium atom anion	²P	K_h
86	Se⁺	Selenium atom cation	⁴S	K_h
87	OH	Hydroxyl radical	²Π	C_∞v
88	OH^-	hydroxide anion	¹Σ	C_∞v
89	OH⁺	hydoxyl cation	³Σ	C_∞v
90	HS^-	mercapto anion	¹Σ	C_∞v
91	HS⁺	sulfur monohydride cation	³Σ	C_∞v
92	CrH	Chromium hydride	⁶Σ	C_∞v
93	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
94	HSe	Selenium monohydride	²Π	C_∞v
95	HSe^-	selenium monohydride anion	¹Σ	C_∞v
96	HSe⁺	selenium monohydride cation	³Σ	C_∞v
97	H₂O	Water	¹A₁	C_2v
98	H₂O^-	water anion	²A₁	C_2v
99	H₂O^-	water anion	²A^'	C_s
100	H₂O⁺	water cation	²B₁	C_2v
101	HDO	Water-d1	¹A₁	C_2v
102	H₂S	Hydrogen sulfide	¹A₁	C_2v
103	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
104	H₂Se	Hydrogen selenide	¹A₁	C_2v
105	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
106	H₃O⁺	hydronium cation	¹A₁	C_3v
107	H₃S⁺	Sulfonium cation	¹A₁	C_3v
108	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
109	F	Fluorine atom	²P	K_h
110	F^-	Fluorine atom anion	¹S	K_h
111	F⁺	Fluorine atom cation	³S	K_h
112	F⁺	Fluorine atom cation	¹D	K_h
113	Cl	Chlorine atom	²P	K_h
114	Cl^-	Chlorine atom anion	¹S	K_h
115	Cl⁺	Chlorine atom cation	³P	K_h
116	Cl⁺	Chlorine atom cation	¹D	K_h
117	Br	Bromine atom	²P	K_h
118	Br^-	Bromine atom anion	¹S	K_h
119	Br⁺	Bromine atom cation	³P	K_h
120	HF	Hydrogen fluoride	¹Σ	C_∞v
121	HF^-	hydrogen fluoride anion	²Σ	C_∞v
122	HF⁺	hydrogen fluoride cation	²Π	C_∞v
123	HCl	Hydrogen chloride	¹Σ	C_∞v
124	HCl^-	hydrogen chloride anion	²Σ	C_∞v
125	HCl⁺	hydrogen chloride cation	²Π	C_∞v
126	HBr	hydrogen bromide	¹Σ	C_∞v
127	HBr^-	hydrogen bromide anion	²Σ	C_∞v
128	HBr⁺	hydrogen bromide cation	²Π	C_∞v
129	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
130	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
131	Ne	Neon atom
132	Kr	Krypton atom	¹S	K_h
133	Kr⁺	Krypton cation	²P	K_h
134	HeLi⁺	Helium Lithium cation
135	ArH⁺	Argon hydride cation	¹Σ	C_∞v
136	KrH⁺	Protonated Krypton	¹Σ	C_∞v
137	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
138	NaLi	lithium sodium	¹Σ	C_∞v
139	Na₂	Sodium diatomic	¹Σ_g	D_∞h
140	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
141	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
142	BeMg	Beryllium Magnesium	¹Σ	C_∞v
143	LiAl	Lithium Aluminum
144	NaAl	Sodium aluminum	¹Σ	C_∞v
145	BAl	Boron Aluminum	³Σ	C_∞v
146	BGa	Boron Gallium	³Σ	C_∞v
147	AlGa	Aluminum Gallium	³Σ	C_∞v
148	AlGa	Aluminum Gallium	¹Σ	C_∞v
149	HBBH	Diborane(2)	³Σ_G	D_∞h
150	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
151	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
152	B₂H₆	Diborane	¹A_g	D_2h
153	B₂H₆⁺	Diborane cation
154	BSi	Boron silicide	⁴Σ	C_∞v
155	BSi	Boron silicide	²Σ	C_∞v
156	GeC	Germanium monocarbide	¹Σ	C_∞v
157	SiGe	Silicon Germanium
158	C₂H	Ethynyl radical	²Σ	C_∞v
159	C₂H^-	Ethynyl anion	¹Σ	C_∞v
160	C₂H₂	Acetylene	¹Σ_g	D_∞h
161	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
162	C₂H₂⁺	acetylene cation
163	H₂CC^-	vinylidene anion
164	HCCH^-	acetylene anion
165	HCCH^-	acetylene anion
166	Si₂H₂	disilyne
167	Si₂H₂	disilyne
168	Si₂H₂	disilyne
169	Si₂H₂	disilyne
170	CH₃Li	methyl lithium	¹A₁	C_3v
171	CH₂BH	methyleneborane	¹A₁	C_2v
172	C₂H₃	vinyl	²A^'	C_s
173	C₂H₃^-	vinyl anion	¹A^'	C_s
174	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
175	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
176	C₂H₄	Ethylene	¹A_g	D_2h
177	C₂H₄⁺	Ethylene cation	²B₃	D₂
178	Si₂H₄	Disilene
179	Si₂H₄	Disilene
180	Si₂H₄	Disilene
181	CH₃BH₂	methylborane	¹A^'	C_s
182	C₂H₅	Ethyl radical	²A^'	C_s
183	C₂H₆	Ethane	¹A_1g	D_3d
184	Si₂H₆	disilane	¹E_u	D_3d
185	LiN	Lithium Nitride	³Σ	C_∞v
186	LiP	Lithium monophosphide
187	LiP	Lithium monophosphide
188	MgN	Magnesium Nitride
189	MgN	Magnesium Nitride
190	BP	Boron monophosphide	³Π	C_∞v
191	BP	Boron monophosphide	¹Σ	C_∞v
192	GaP	Gallium monophosphide	³Σ	C_∞v
193	GaP	Gallium monophosphide	¹Σ	C_∞v
194	GaAs	Gallium arsenide	³Π
195	GaAs	Gallium arsenide	¹Σ
196	CN	Cyano radical	²Σ	C_∞v
197	SiP	Silicon monophosphide	²Π	C_∞v
198	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
199	N₂	Nitrogen diatomic
200	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
201	PN	Phosphorus mononitride	¹Σ	C_∞v
202	HCN	Hydrogen cyanide	¹Σ	C_∞v
203	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
204	HNC⁺	hydrogen isocyanide cation
205	HCP⁺	Phosphaethyne cation
206	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
207	LiNH₂	lithium amide
208	HBNH	Boranimine	¹Σ	C_∞v
209	H₂NN	Isodiazene
210	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
211	CH₂NH	Methanimine	¹A^'	C_s
212	CH₂NH⁺	Methanimine cation
213	CHNH₂	aminomethylene
214	CHNH₂⁺	Aminocarbene cation
215	BH₂NH₂	Boranamine
216	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
217	N₂H₄	Hydrazine	¹A	C₂
218	CH₃NH₂	methyl amine	¹A^'	C_s
219	SiH₃NH₂	Silane, amino
220	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
221	BH₃PH₃	borane phosphine
222	BH₃NH₃	borane ammonia	¹A₁	C_3v
223	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
224	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
225	N₂H₇⁺	ammonia ammonium dimer
226	LiSe	Lithium monoselenide
227	BO	boron monoxide	²Σ	C_∞v
228	GaO	Gallium monoxide	²Σ	C_∞v
229	GaS	Gallium monosulfide
230	CO	Carbon monoxide	¹Σ	C_∞v
231	CO^-	carbon monoxide anion	²Π	C_∞v
232	CO⁺	carbon monoxide cation	²Σ	C_∞v
233	SiO	Silicon monoxide	¹Σ	C_∞v
234	SiS	silicon monosulfide	¹Σ	C_∞v
235	CSe	Carbon monoselenide	¹Σ	C_∞v
236	GeO	Germanium monoxide	¹Σ	C_∞v
237	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
238	GeS	Germanium monosulfide	¹Σ	C_∞v
239	SiSe	Silicon Monoselenide
240	SiSe⁺	Silicon Monoselenide cation
241	GeSe	Germanium monoselenide
242	NO	Nitric oxide	²Π	C_∞v
243	NO^-	nitric oxide anion	³Σ	C_∞v
244	NO⁺	nitric oxide cation	¹Σ	C_∞v
245	NS	Mononitrogen monosulfide	²Π	C_∞v
246	PO	Phosphorus monoxide	²Π	C_∞v
247	PS	phosphorus sulfide	²Σ	C_∞v
248	NSe	Nitrogen monoselenide	²Π	C_∞v
249	AsS	Arsenic monosulfide	²Π	C_∞v
250	PSe	Phosphorus monoselenide	²Π	C_∞v
251	AsSe	Arsenic monoselenide	²Π	C_∞v
252	O₂	Oxygen diatomic	³Σ_g	D_∞h
253	O₂^-	oxygen diatomic anion	²Π	D_∞h
254	O₂^--	dioxygen dianion
255	SO	Sulfur monoxide	³Σ	C_∞v
256	SO	Sulfur monoxide	¹Σ	C_∞v
257	SO⁺	sulfur monoxide cation	²Π	C_∞v
258	S₂	Sulfur diatomic	³Σ_g	D_∞h
259	SeO	Selenium monoxide	³Σ	C_∞v
260	Se₂	Selenium diatomic	³Σ_g	D_∞h
261	LiOH	lithium hydroxide	¹Σ	C_∞v
262	BeOH	beryllium monohydroxide	²A^'	C_s
263	HBO	Boron hydride oxide	¹Σ	C_∞v
264	HBS	hydrogen boron sulfide	¹Σ	C_∞v
265	COH	Hydroxymethylidyne
266	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
267	HCO	Formyl radical	²A^'	C_s
268	HCO^-	formyl anion	¹A^'	C_s
269	HCO⁺	Formyl cation	¹Σ	C_∞v
270	HNO	Nitrosyl hydride	¹A^'	C_s
271	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
272	NOH	Hydroxyimidogen	³A^"	C_s
273	NOH⁺	O-protonated nitric oxide	²A^'	C_s
274	HO₂⁺	Hydroperoxy cation	³A^"	C_s
275	HSO⁺	Sulfur Monoxide, S-protonated
276	SOH	Sulfur Hydroxide
277	SOH⁺	Sulfur Monoxide, protonated
278	H₂CO	Formaldehyde	¹A₁	C_2v
279	H₂CO^-	formaldehyde anion	²A^'	C_s
280	H₂CO^-	formaldehyde anion
281	H₂CO⁺	formaldehyde cation	²B₂	C_2v
282	H₂CS	Thioformaldehyde	¹A₁	C_2v
283	H₂CS^-	thioformaldehyde anion
284	H₂CS^-	thioformaldehyde anion
285	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
286	H₂CSe	Selenoformaldehyde
287	H₂NO	nitroxide	²B₁	C_2v
288	H₂NO	nitroxide	²A^'	C_s
289	H₂O₂	Hydrogen peroxide	¹A	C₂
290	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
291	H₂OO	water oxide
292	HOSH	hydrogen thioperoxide
293	H₂S₂	Disulfane	¹A	C₂
294	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
295	H₂Se₂	hydrogen diselenide
296	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
297	CH₃O^-	methoxy anion	¹A₁	C_3v
298	CH₃O⁺	Methoxy cation	³A₁	C_3v
299	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
300	NH₂OH	hydroxylamine	¹A^'	C_s
301	NH₂OH⁺	Hydroxylamine cation
302	NH₂SH	Thiohydroxylamine
303	NH₂SH	Thiohydroxylamine
304	NH₃S	sulfidoazane
305	CH₃OH	Methyl alcohol	¹A^'	C_s
306	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
307	CH₃SH	Methanethiol	¹A^'	C_s
308	CH₃SH⁺	Methanethiol cation	²A^"	C_s
309	SiH₃OH	silanol
310	NH₂OH₂⁺	protonated hydroxylamine
311	NH₃OH⁺	N-protonated hydroxylamine
312	H₂OH₂O	water dimer	¹A^'	C_s
313	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
314	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
315	LiF	lithium fluoride	¹Σ	C_∞v
316	LiCl	lithium chloride	¹Σ	C_∞v
317	NaF⁺	sodium fluoride cation	²Σ	C_∞v
318	LiBr	Lithium Bromide	¹Σ	C_∞v
319	LiF⁺	lithium fluoride cation	²Π	C_∞v
320	TiCl	Titanium Monochloride	⁴Σ	C_∞v
321	ZnF	Zinc monofluoride	²Σ	C_∞v
322	BF	Boron monofluoride	¹Σ	C_∞v
323	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
324	GaF	Gallium monofluoride	¹Σ	C_∞v
325	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
326	AlBr	Aluminum monobromide
327	GaCl	Gallium monochloride	¹Σ_G	C_∞v
328	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
329	GaBr	Gallium monobromide
330	CF	Fluoromethylidyne	²Π	C_∞v
331	SiF	silicon monofluoride	²Π	C_∞v
332	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
333	SiCl	Clorosilylidyne	²Π	C_∞v
334	CBr	Carbon monobromide	²Π	C_∞v
335	GeF	Germanium monofluoride	²Π	C_∞v
336	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
337	GeCl	Germanium monochloride	²Π	C_∞v
338	GeCl⁺	Germanium monochloride cation
339	SiBr	Silicon monobromide	²Π	C_∞v
340	SiBr⁺	Silicon monobromide cation
341	NCl	nitrogen monochloride	³Σ	C_∞v
342	AsCl	Arsenic monochloride	³Σ	C_∞v
343	PBr	Phosphorus monobromide
344	FO	Oxygen monofluoride	²Π	C_∞v
345	ClO	Monochlorine monoxide	²Π	C_∞v
346	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
347	SF	Monosulfur monofluoride	²Π	C_∞v
348	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
349	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
350	BrO	Bromine monoxide	²Π	C_∞v
351	BrO⁺	Bromine monoxide cation
352	SBr	Sulfur monobromide radical
353	SBr⁺	Sulfur monobromide cation
354	SeCl	Selenium monochloride	²Π	C_∞v
355	SeBr	Selenium monobromide
356	BrCl	Bromine monochloride	¹Σ	C_∞v
357	F₂	Fluorine diatomic	¹Σ_g	D_∞h
358	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
359	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
360	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
361	ClF⁺	clorine monofluoride cation	²Π	C_∞v
362	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
363	BrF	Bromine monofluoride	¹Σ	C_∞v
364	Br₂	Bromine diatomic	¹Σ_g	D_∞h
365	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
366	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
367	HCF	Fluoromethylene	¹A^'	C_s
368	HCF	Fluoromethylene	³A^"	C_s
369	HSiF	fluorosilylene
370	HSiCl	Chlorosilylene
371	HSiBr	monobromosilylene
372	HOF	Hypofluorous acid	¹A^'	C_s
373	HOCl	hypochlorous acid	¹A^'	C_s
374	HOCl⁺	hypochlorous acid cation
375	F₂H⁺	Fluorine, protonated	¹A^'	C_s
376	ClFH⁺	Chlorine fluoride, F-protonated
377	FClH⁺	Chlorine fluoride, Cl-protonated
378	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
379	CH₂Br	bromomethyl radical
380	CH₂F	fluoromethyl radical	²A	C_s
381	CH₂F⁺	fluoromethyl cation
382	CH₂Cl⁺	chloromethyl cation
383	CH₂Cl	chloromethyl radical	²A^'	C_s
384	CH₂Cl	chloromethyl radical	²B₁	C_2v
385	NH₂Cl	chloramine	¹A^'	C_s
386	CH₃F⁺	methyl fluoride cation
387	CH₃F	Methyl fluoride	¹A₁	C_3v
388	CH₃Cl	Methyl chloride	¹A₁	C_3v
389	CH₃Cl⁺	Methyl chloride cation
390	SiH₃F	monofluorosilane	¹A₁	C_3v
391	SiH₃Cl	chlorosilane	¹A₁	C₁
392	CH₃Br	methyl bromide	¹A₁	C_3v
393	GeH₃F	monofluorogermane
394	GeH₃Cl	monochlorogermane
395	SiH₃Br	bromosilane	¹A₁	C_3v
396	NH₃Cl⁺	protonated monochloroammonia
397	CH₃ClH⁺	methyl chloride, protonated
398	NH₄Cl	Ammonium chloride
399	LiNe⁺	Lithium Neon cation
400	Ar₂	Argon diatomic	¹S_g	D_∞h
401	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
402	C₃	carbon trimer	¹Σ_g	D_∞h
403	C₃	carbon trimer	¹A₁	C_2v
404	SiC₂	Silicon dicarbide
405	C₃H₄	cyclopropene	¹A₁	C_2v
406	CH₂CCH₂	allene	¹A₁	D_2d
407	CH₃CCH	propyne	¹A^'	C_3v
408	C₃H₆	Cyclopropane	¹A₁^'	D_3h
409	CH₂CHCH₃	Propene	¹A^'	C_s
410	C₃H₇	n-Propyl radical	²A^"	C₁
411	C₃H₇⁺	cyclopropane, protonated
412	CH₃CHCH₃	Isopropyl radical	²A	C₂
413	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
414	C₃H₈	Propane	¹A₁	C_2v
415	Si₃H₈	trisilane
416	LiCN	lithium cyanide	¹Σ	C*V LiCN
417	ZnCN	Zinc monocyanide	²Σ	C_∞v
418	ZnNC	Zinc isocyanide	²Σ	C_∞v
419	AlCN	Aluminum monocyanide
420	AlNC	Aluminum isocyanide
421	CNN	Diazocarbene
422	N₃	azide radical	²Π_g	D_∞h
423	N₃⁺	azide cation	³Σ_g	D_∞h
424	N₃⁺	azide cation	³Σ	C_∞v
425	HN₃	hydrogen azide	¹A^'	C_s
426	HN₃⁺	Hydrazoic acid cation
427	HNCNH	diiminomethane	¹A	C₂
428	HNNNH⁺	1,2-Triazadienium
429	NH₂NN⁺	hydrazoic acid, protonated
430	CH₃CN	Acetonitrile	¹A₁	C_3v
431	CH₃CN^-	acetonitrile anion	²E	C_3v
432	CH₃CN^-	acetonitrile anion	²A^'	C_s
433	CHNCH₂	2H-Azirine
434	CHNHCH	1H-Azirine
435	H₂CCNH	Ethenimine
436	H₂CNCH	methyleneaminomethylene
437	HCCNH₂	Ethynamine
438	HCNCH₂⁺	2H-Azirine cation
439	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
440	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
441	NH₂CNH⁺	cyanamide, cn protonated
442	NH₃CN⁺	cyanamide, amine protonated
443	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
444	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
445	CH₃CH₂NH₂	Ethylamine
446	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
447	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
448	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
449	Li₂O	dilithium oxide	¹Σ_g	D_∞h
450	Na₂O	disodium monoxide	¹Σ_g	Linear
451	Na₂O	disodium monoxide	¹A₁	C_2v
452	Na₂S	Sodium sulfide
453	Na₂S	Sodium sulfide
454	LiO₂	Lithium dioxide
455	NaO₂	Sodium superoxide
456	NCO	isocyanato radical	²Π	C_∞v
457	N₂O	Nitrous oxide	¹Σ	C_∞v
458	N₂O^-	Nitrous oxide anion	²A^'	C_s
459	CO₂	Carbon dioxide	¹Σ_g	D_∞h
460	OCS	Carbonyl sulfide	¹Σ	C_∞v
461	CS₂	Carbon disulfide	¹Σ_g	D_∞h
462	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
463	OCSe	Carbonyl selenide	¹Σ	C_∞v
464	SCSe	Carbon sulfide selenide
465	NO₂	Nitrogen dioxide	²A₁	C_2v
466	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
467	NSO	sulfinyl amidogen
468	SNO	Nitrogen oxide sulfide
469	O₃	Ozone	¹A₁	C_s
470	SO₂	Sulfur dioxide	¹A₁	C_2v
471	SSO	Disulfur monoxide	¹A^'	C_s
472	S₃	Sulfur trimer	¹A₁	C_2v
473	S₃	Sulfur trimer
474	SeO₂	Selenium dioxide	¹A₁	C_2v
475	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
476	HCCO	ketenyl radical	²Π	C_∞v
477	HCCO	ketenyl radical	²A^"	C_s
478	HCNO	fulminic acid	¹Σ	C_∞v
479	HNCS	Isothiocyanic acid
480	HSCN	thiocyanic acid	¹A^'	C_s
481	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
482	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
483	HOCO	Hydrocarboxyl radical	¹A^'	cis
484	HOCO	Hydrocarboxyl radical	¹A^'	trans
485	O₃H⁺	protonated ozone	¹A^'	C_s
486	O₃H⁺	protonated ozone
487	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
488	C₂H₂O	Oxirene	¹A₁	C_2v
489	CH₂CO	Ketene	¹A₁	C_2v
490	CH₂CS	Thioketene
491	Be(OH)₂	Beryllium hydroxide
492	H₂COO	Dioxymethyl radical	²A^'	C_s
493	H₂COO⁺	dioxymethyl cation	²A^'	C_s
494	HCOOH	Formic acid	¹A^'	C_s
495	HCOOH	Formic acid
496	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
497	BH₃CO	Borane carbonyl	¹A₁	C_3v
498	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
499	CH₂COH⁺	ketene, protonated
500	CH₂NOH	formaldoxime	¹A^'	C_s

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Li^-

Lithium atom anion

¹S

K_h

LiH⁺

lithium hydride cation

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Si^-

Silicon atom anion

⁴S

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂^-

methylene anion

²B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CH₄

Methane

¹A₁

T_d

CH₄^-

Methane anion

²A₁

T_d

CH₄^-

Methane anion

²A₁

C_3v

SiH₂D₂

silane-d2

SiH₄

Silane

¹A₁

T_d

GeH₄

Germane

¹A₁

T_d

SiH₅⁺

Silane, protonated

Nitrogen atom

⁴S

K_h

Phosphorus atom

⁴S

K_h

V⁺

Vanadium atom cation

⁵D

K_h

Arsenic atomic

⁴S

K_h

As^-

Arsenic anion

³P

K_h

As⁺

Arsenic cation

³P

K_h

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

NH₃

Ammonia

¹A₁

C_3v

NH₃^-

Ammonia anion

²A₁

C_3v

PH₃

Phosphine

¹A₁

C_3v

PH₃⁺

Phosphine cation

²A₁

C_3v

AsH₃

Arsine

¹A₁

C_3v

AsH₃⁺

Arsine cation

²A₁

C_3v

AsH₄⁺

Arsonium

NH₄

Ammonium radical

NH₄⁺

ammonium cation

¹A₁

T_d

PH₄

Phosphoranyl radical

PH₄⁺

phosphonium cation

Oxygen atom

³S

K_h

Sulfur atom

³P

K_h

Sulfur atom

S^-

Sulfur atom anion

²P

K_h

S⁺

Sulfur atom cation

⁴S

K_h

Selenium atom

³P

K_h

Se^-

Selenium atom anion

²P

K_h

Se⁺

Selenium atom cation

⁴S

K_h

Hydroxyl radical

²Π

C_∞v

OH^-

hydroxide anion

¹Σ

C_∞v

OH⁺

hydoxyl cation

³Σ

C_∞v

HS^-

mercapto anion

¹Σ

C_∞v

HS⁺

sulfur monohydride cation

³Σ

C_∞v

CrH

Chromium hydride

⁶Σ

C_∞v

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

HSe

Selenium monohydride

²Π

C_∞v

HSe^-

selenium monohydride anion

¹Σ

C_∞v

HSe⁺

selenium monohydride cation

³Σ

C_∞v

H₂O

Water

¹A₁

C_2v

H₂O^-

water anion

²A₁

C_2v

H₂O^-

water anion

²A^'

C_s

100

H₂O⁺

water cation

²B₁

C_2v

101

HDO

Water-d1

¹A₁

C_2v

102

H₂S

Hydrogen sulfide

¹A₁

C_2v

103

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

104

H₂Se

Hydrogen selenide

¹A₁

C_2v

105

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

106

H₃O⁺

hydronium cation

¹A₁

C_3v

107

H₃S⁺

Sulfonium cation

¹A₁

C_3v

108

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

109

Fluorine atom

²P

K_h

110

F^-

Fluorine atom anion

¹S

K_h

111

F⁺

Fluorine atom cation

³S

K_h

112

F⁺

Fluorine atom cation

¹D

K_h

113

Chlorine atom

²P

K_h

114

Cl^-

Chlorine atom anion

¹S

K_h

115

Cl⁺

Chlorine atom cation

³P

K_h

116

Cl⁺

Chlorine atom cation

¹D

K_h

117

Bromine atom

²P

K_h

118

Br^-

Bromine atom anion

¹S

K_h

119

Br⁺

Bromine atom cation

³P

K_h

120

Hydrogen fluoride

¹Σ

C_∞v

121

HF^-

hydrogen fluoride anion

²Σ

C_∞v

122

HF⁺

hydrogen fluoride cation

²Π

C_∞v

123

HCl

Hydrogen chloride

¹Σ

C_∞v

124

HCl^-

hydrogen chloride anion

²Σ

C_∞v

125

HCl⁺

hydrogen chloride cation

²Π

C_∞v

126

HBr

hydrogen bromide

¹Σ

C_∞v

127

HBr^-

hydrogen bromide anion

²Σ

C_∞v

128

HBr⁺

hydrogen bromide cation

²Π

C_∞v

129

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

130

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

131

Neon atom

132

Krypton atom

¹S

K_h

133

Kr⁺

Krypton cation

²P

K_h

134

HeLi⁺

Helium Lithium cation

135

ArH⁺

Argon hydride cation

¹Σ

C_∞v

136

KrH⁺

Protonated Krypton

¹Σ

C_∞v

137

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

138

NaLi

lithium sodium

¹Σ

C_∞v

139

Na₂

Sodium diatomic

¹Σ_g

D_∞h

140

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

141

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

142

BeMg

Beryllium Magnesium

¹Σ

C_∞v

143

LiAl

Lithium Aluminum

144

NaAl

Sodium aluminum

¹Σ

C_∞v

145

BAl

Boron Aluminum

³Σ

C_∞v

146

BGa

Boron Gallium

³Σ

C_∞v

147

AlGa

Aluminum Gallium

³Σ

C_∞v

148

AlGa

Aluminum Gallium

¹Σ

C_∞v

149

HBBH

Diborane(2)

³Σ_G

D_∞h

150

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

151

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

152

B₂H₆

Diborane

¹A_g

D_2h

153

B₂H₆⁺

Diborane cation

154

BSi

Boron silicide

⁴Σ

C_∞v

155

BSi

Boron silicide

²Σ

C_∞v

156

GeC

Germanium monocarbide

¹Σ

C_∞v

157

SiGe

Silicon Germanium

158

C₂H

Ethynyl radical

²Σ

C_∞v

159

C₂H^-

Ethynyl anion

¹Σ

C_∞v

160

C₂H₂

Acetylene

¹Σ_g

D_∞h

161

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

162

C₂H₂⁺

acetylene cation

163

H₂CC^-

vinylidene anion

164

HCCH^-

acetylene anion

165

HCCH^-

acetylene anion

166

Si₂H₂

disilyne

167

Si₂H₂

disilyne

168

Si₂H₂

disilyne

169

Si₂H₂

disilyne

170

CH₃Li

methyl lithium

¹A₁

C_3v

171

CH₂BH

methyleneborane

¹A₁

C_2v

172

C₂H₃

vinyl

²A^'

C_s

173

C₂H₃^-

vinyl anion

¹A^'

C_s

174

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

175

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

176

C₂H₄

Ethylene

¹A_g

D_2h

177

C₂H₄⁺

Ethylene cation

²B₃

D₂

178

Si₂H₄

Disilene

179

Si₂H₄

Disilene

180

Si₂H₄

Disilene

181

CH₃BH₂

methylborane

¹A^'

C_s

182

C₂H₅

Ethyl radical

²A^'

C_s

183

C₂H₆

Ethane

¹A_1g

D_3d

184

Si₂H₆

disilane

¹E_u

D_3d

185

LiN

Lithium Nitride

³Σ

C_∞v

186

LiP

Lithium monophosphide

187

LiP

Lithium monophosphide

188

MgN

Magnesium Nitride

189

MgN

Magnesium Nitride

190

Boron monophosphide

³Π

C_∞v

191

Boron monophosphide

¹Σ

C_∞v

192

GaP

Gallium monophosphide

³Σ

C_∞v

193

GaP

Gallium monophosphide

¹Σ

C_∞v

194

GaAs

Gallium arsenide

³Π

195

GaAs

Gallium arsenide

¹Σ

196

Cyano radical

²Σ

C_∞v

197

SiP

Silicon monophosphide

²Π

C_∞v

198

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

199

N₂

Nitrogen diatomic

200

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

201

Phosphorus mononitride

¹Σ

C_∞v

202

HCN

Hydrogen cyanide

¹Σ

C_∞v

203

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

204

HNC⁺

hydrogen isocyanide cation

205

HCP⁺

Phosphaethyne cation

206

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

207

LiNH₂

lithium amide

208

HBNH

Boranimine

¹Σ

C_∞v

209

H₂NN

Isodiazene

210

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

211

CH₂NH

Methanimine

¹A^'

C_s

212

CH₂NH⁺

Methanimine cation

213

CHNH₂

aminomethylene

214

CHNH₂⁺

Aminocarbene cation

215

BH₂NH₂

Boranamine

216

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

217

N₂H₄

Hydrazine

¹A

C₂

218

CH₃NH₂

methyl amine

¹A^'

C_s

219

SiH₃NH₂

Silane, amino

220

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

221

BH₃PH₃

borane phosphine

222

BH₃NH₃

borane ammonia

¹A₁

C_3v

223

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

224

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

225

N₂H₇⁺

ammonia ammonium dimer

226

LiSe

Lithium monoselenide

227

boron monoxide

²Σ

C_∞v

228

GaO

Gallium monoxide

²Σ

C_∞v

229

GaS

Gallium monosulfide

230

Carbon monoxide

¹Σ

C_∞v

231

CO^-

carbon monoxide anion

²Π

C_∞v

232

CO⁺

carbon monoxide cation

²Σ

C_∞v

233

SiO

Silicon monoxide

¹Σ

C_∞v

234

SiS

silicon monosulfide

¹Σ

C_∞v

235

CSe

Carbon monoselenide

¹Σ

C_∞v

236

GeO

Germanium monoxide

¹Σ

C_∞v

237

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

238

GeS

Germanium monosulfide

¹Σ

C_∞v

239

SiSe

Silicon Monoselenide

240

SiSe⁺

Silicon Monoselenide cation

241

GeSe

Germanium monoselenide

242

Nitric oxide

²Π

C_∞v

243

NO^-

nitric oxide anion

³Σ

C_∞v

244

NO⁺

nitric oxide cation

¹Σ

C_∞v

245

Mononitrogen monosulfide

²Π

C_∞v

246

Phosphorus monoxide

²Π

C_∞v

247

phosphorus sulfide

²Σ

C_∞v

248

NSe

Nitrogen monoselenide

²Π

C_∞v

249

AsS

Arsenic monosulfide

²Π

C_∞v

250

PSe

Phosphorus monoselenide

²Π

C_∞v

251

AsSe

Arsenic monoselenide

²Π

C_∞v

252

O₂

Oxygen diatomic

³Σ_g

D_∞h

253

O₂^-

oxygen diatomic anion

²Π

D_∞h

254

O₂^--

dioxygen dianion

255

Sulfur monoxide

³Σ

C_∞v

256

Sulfur monoxide

¹Σ

C_∞v

257

SO⁺

sulfur monoxide cation

²Π

C_∞v

258

S₂

Sulfur diatomic

³Σ_g

D_∞h

259

SeO

Selenium monoxide

³Σ

C_∞v

260

Se₂

Selenium diatomic

³Σ_g

D_∞h

261

LiOH

lithium hydroxide

¹Σ

C_∞v

262

BeOH

beryllium monohydroxide

²A^'

C_s

263

HBO

Boron hydride oxide

¹Σ

C_∞v

264

HBS

hydrogen boron sulfide

¹Σ

C_∞v

265

COH

Hydroxymethylidyne

266

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

267

HCO

Formyl radical

²A^'

C_s

268

HCO^-

formyl anion

¹A^'

C_s

269

HCO⁺

Formyl cation

¹Σ

C_∞v

270

HNO

Nitrosyl hydride

¹A^'

C_s

271

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

272

NOH

Hydroxyimidogen

³A^"

C_s

273

NOH⁺

O-protonated nitric oxide

²A^'

C_s

274

HO₂⁺

Hydroperoxy cation

³A^"

C_s

275

HSO⁺

Sulfur Monoxide, S-protonated

276

SOH

Sulfur Hydroxide

277

SOH⁺

Sulfur Monoxide, protonated

278

H₂CO

Formaldehyde

¹A₁

C_2v

279

H₂CO^-

formaldehyde anion

²A^'

C_s

280

H₂CO^-

formaldehyde anion

281

H₂CO⁺

formaldehyde cation

²B₂

C_2v

282

H₂CS

Thioformaldehyde

¹A₁

C_2v

283

H₂CS^-

thioformaldehyde anion

284

H₂CS^-

thioformaldehyde anion

285

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

286

H₂CSe

Selenoformaldehyde

287

H₂NO

nitroxide

²B₁

C_2v

288

H₂NO

nitroxide

²A^'

C_s

289

H₂O₂

Hydrogen peroxide

¹A

C₂

290

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

291

H₂OO

water oxide

292

HOSH

hydrogen thioperoxide

293

H₂S₂

Disulfane

¹A

C₂

294

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

295

H₂Se₂

hydrogen diselenide

296

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

297

CH₃O^-

methoxy anion

¹A₁

C_3v

298

CH₃O⁺

Methoxy cation

³A₁

C_3v

299

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

300

NH₂OH

hydroxylamine

¹A^'

C_s

301

NH₂OH⁺

Hydroxylamine cation

302

NH₂SH

Thiohydroxylamine

303

NH₂SH

Thiohydroxylamine

304

NH₃S

sulfidoazane

305

CH₃OH

Methyl alcohol

¹A^'

C_s

306

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

307

CH₃SH

Methanethiol

¹A^'

C_s

308

CH₃SH⁺

Methanethiol cation

²A^"

C_s

309

SiH₃OH

silanol

310

NH₂OH₂⁺

protonated hydroxylamine

311

NH₃OH⁺

N-protonated hydroxylamine

312

H₂OH₂O

water dimer

¹A^'

C_s

313

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

314

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

315

LiF

lithium fluoride

¹Σ

C_∞v

316

LiCl

lithium chloride

¹Σ

C_∞v

317

NaF⁺

sodium fluoride cation

²Σ

C_∞v

318

LiBr

Lithium Bromide

¹Σ

C_∞v

319

LiF⁺

lithium fluoride cation

²Π

C_∞v

320

TiCl

Titanium Monochloride

⁴Σ

C_∞v

321

ZnF

Zinc monofluoride

²Σ

C_∞v

322

Boron monofluoride

¹Σ

C_∞v

323

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

324

GaF

Gallium monofluoride

¹Σ

C_∞v

325

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

326

AlBr

Aluminum monobromide

327

GaCl

Gallium monochloride

¹Σ_G

C_∞v

328

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

329

GaBr

Gallium monobromide

330

Fluoromethylidyne

²Π

C_∞v

331

SiF

silicon monofluoride

²Π

C_∞v

332

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

333

SiCl

Clorosilylidyne

²Π

C_∞v

334

CBr

Carbon monobromide

²Π

C_∞v

335

GeF

Germanium monofluoride

²Π

C_∞v

336

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

337

GeCl

Germanium monochloride

²Π

C_∞v

338

GeCl⁺

Germanium monochloride cation

339

SiBr

Silicon monobromide

²Π

C_∞v

340

SiBr⁺

Silicon monobromide cation

341

NCl

nitrogen monochloride

³Σ

C_∞v

342

AsCl

Arsenic monochloride

³Σ

C_∞v

343

PBr

Phosphorus monobromide

344

Oxygen monofluoride

²Π

C_∞v

345

ClO

Monochlorine monoxide

²Π

C_∞v

346

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

347

Monosulfur monofluoride

²Π

C_∞v

348

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

349

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

350

BrO

Bromine monoxide

²Π

C_∞v

351

BrO⁺

Bromine monoxide cation

352

SBr

Sulfur monobromide radical

353

SBr⁺

Sulfur monobromide cation

354

SeCl

Selenium monochloride

²Π

C_∞v

355

SeBr

Selenium monobromide

356

BrCl

Bromine monochloride

¹Σ

C_∞v

357

F₂

Fluorine diatomic

¹Σ_g

D_∞h

358

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

359

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

360

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

361

ClF⁺

clorine monofluoride cation

²Π

C_∞v

362

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

363

BrF

Bromine monofluoride

¹Σ

C_∞v

364

Br₂

Bromine diatomic

¹Σ_g

D_∞h

365

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

366

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

367

HCF

Fluoromethylene

¹A^'

C_s

368

HCF

Fluoromethylene

³A^"

C_s

369

HSiF

fluorosilylene

370

HSiCl

Chlorosilylene

371

HSiBr

monobromosilylene

372

HOF

Hypofluorous acid

¹A^'

C_s

373

HOCl

hypochlorous acid

¹A^'

C_s

374

HOCl⁺

hypochlorous acid cation

375

F₂H⁺

Fluorine, protonated

¹A^'

C_s

376

ClFH⁺

Chlorine fluoride, F-protonated

377

FClH⁺

Chlorine fluoride, Cl-protonated

378

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

379

CH₂Br

bromomethyl radical

380

CH₂F

fluoromethyl radical

²A

C_s

381

CH₂F⁺

fluoromethyl cation

382

CH₂Cl⁺

chloromethyl cation

383

CH₂Cl

chloromethyl radical

²A^'

C_s

384

CH₂Cl

chloromethyl radical

²B₁

C_2v

385

NH₂Cl

chloramine

¹A^'

C_s

386

CH₃F⁺

methyl fluoride cation

387

CH₃F

Methyl fluoride

¹A₁

C_3v

388

CH₃Cl

Methyl chloride

¹A₁

C_3v

389

CH₃Cl⁺

Methyl chloride cation

390

SiH₃F

monofluorosilane

¹A₁

C_3v

391

SiH₃Cl

chlorosilane

¹A₁

C₁

392

CH₃Br

methyl bromide

¹A₁

C_3v

393

GeH₃F

monofluorogermane

394

GeH₃Cl

monochlorogermane

395

SiH₃Br

bromosilane

¹A₁

C_3v

396

NH₃Cl⁺

protonated monochloroammonia

397

CH₃ClH⁺

methyl chloride, protonated

398

NH₄Cl

Ammonium chloride

399

LiNe⁺

Lithium Neon cation

400

Ar₂

Argon diatomic

¹S_g

D_∞h

401

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

402

C₃

carbon trimer

¹Σ_g

D_∞h

403

C₃

carbon trimer

¹A₁

C_2v

404

SiC₂

Silicon dicarbide

405

C₃H₄

cyclopropene

¹A₁

C_2v

406

CH₂CCH₂

allene

¹A₁

D_2d

407

CH₃CCH

propyne

¹A^'

C_3v

408

C₃H₆

Cyclopropane

¹A₁^'

D_3h

409

CH₂CHCH₃

Propene

¹A^'

C_s

410

C₃H₇

n-Propyl radical

²A^"

C₁

411

C₃H₇⁺

cyclopropane, protonated

412

CH₃CHCH₃

Isopropyl radical

²A

C₂

413

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

414

C₃H₈

Propane

¹A₁

C_2v

415

Si₃H₈

trisilane

416

LiCN

lithium cyanide

¹Σ

C*V LiCN

417

ZnCN

Zinc monocyanide

²Σ

C_∞v

418

ZnNC

Zinc isocyanide

²Σ

C_∞v

419

AlCN

Aluminum monocyanide

420

AlNC

Aluminum isocyanide

421

CNN

Diazocarbene

422

N₃

azide radical

²Π_g

D_∞h

423

N₃⁺

azide cation

³Σ_g

D_∞h

424

N₃⁺

azide cation

³Σ

C_∞v

425

HN₃

hydrogen azide

¹A^'

C_s

426

HN₃⁺

Hydrazoic acid cation

427

HNCNH

diiminomethane

¹A

C₂

428

HNNNH⁺

1,2-Triazadienium

429

NH₂NN⁺

hydrazoic acid, protonated

430

CH₃CN

Acetonitrile

¹A₁

C_3v

431

CH₃CN^-

acetonitrile anion

²E

C_3v

432

CH₃CN^-

acetonitrile anion

²A^'

C_s

433

CHNCH₂

2H-Azirine

434

CHNHCH

1H-Azirine

435

H₂CCNH

Ethenimine

436

H₂CNCH

methyleneaminomethylene

437

HCCNH₂

Ethynamine

438

HCNCH₂⁺

2H-Azirine cation

439

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

440

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

441

NH₂CNH⁺

cyanamide, cn protonated

442

NH₃CN⁺

cyanamide, amine protonated

443

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

444

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

445

CH₃CH₂NH₂

Ethylamine

446

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

447

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

448

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

449

Li₂O

dilithium oxide

¹Σ_g

D_∞h

450

Na₂O

disodium monoxide

¹Σ_g

Linear

451

Na₂O

disodium monoxide

¹A₁

C_2v

452

Na₂S

Sodium sulfide

453

Na₂S

Sodium sulfide

454

LiO₂

Lithium dioxide

455

NaO₂

Sodium superoxide

456

NCO

isocyanato radical

²Π

C_∞v

457

N₂O

Nitrous oxide

¹Σ

C_∞v

458

N₂O^-

Nitrous oxide anion

²A^'

C_s

459

CO₂

Carbon dioxide

¹Σ_g

D_∞h

460

OCS

Carbonyl sulfide

¹Σ

C_∞v

461

CS₂

Carbon disulfide

¹Σ_g

D_∞h

462

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

463

OCSe

Carbonyl selenide

¹Σ

C_∞v

464

SCSe

Carbon sulfide selenide

465

NO₂

Nitrogen dioxide

²A₁

C_2v

466

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

467

NSO

sulfinyl amidogen

468

SNO

Nitrogen oxide sulfide

469

O₃

Ozone

¹A₁

C_s

470

SO₂

Sulfur dioxide

¹A₁

C_2v

471

SSO

Disulfur monoxide

¹A^'

C_s

472

S₃

Sulfur trimer

¹A₁

C_2v

473

S₃

Sulfur trimer

474

SeO₂

Selenium dioxide

¹A₁

C_2v

475

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

476

HCCO

ketenyl radical

²Π

C_∞v

477

HCCO

ketenyl radical

²A^"

C_s

478

HCNO

fulminic acid

¹Σ

C_∞v

479

HNCS

Isothiocyanic acid

480

HSCN

thiocyanic acid

¹A^'

C_s

481

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

482

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

483

HOCO

Hydrocarboxyl radical

¹A^'

cis

484

HOCO

Hydrocarboxyl radical

¹A^'

trans

485

O₃H⁺

protonated ozone

¹A^'

C_s

486

O₃H⁺

protonated ozone

487

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

488

C₂H₂O

Oxirene

¹A₁

C_2v

489

CH₂CO

Ketene

¹A₁

C_2v

490

CH₂CS

Thioketene

491

Be(OH)₂

Beryllium hydroxide

492

H₂COO

Dioxymethyl radical

²A^'

C_s

493

H₂COO⁺

dioxymethyl cation

²A^'

C_s

494

HCOOH

Formic acid

¹A^'

C_s

495

HCOOH

Formic acid

496

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

497

BH₃CO

Borane carbonyl

¹A₁

C_3v

498

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

499

CH₂COH⁺

ketene, protonated

500

CH₂NOH

formaldoxime

¹A^'

C_s

501

CH₃NO

nitrosomethane

¹A^'

C_s

502

CNOH₃

1,2-oxaziridine

¹A

C₁

503

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

504

CHSNH₂

thioformamide

505

NHCHSH

Methanimidothioic acid

506

C₂H₄O

Ethylene oxide

¹A₁

C_2v

507

C₂H₄O⁺

ethylene oxide cation

508

CH₃CHO

Acetaldehyde

¹A^'

C_s

509

CH₃CHO⁺

acetaldehyde cation

510

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

511

C₂H₄S

Thiirane

¹A₁

C_2v

512

CH₂CHSH

Ethenethiol

513

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

514

NH₂CHOH⁺

Formamide, O-protonated

515

CH₃SSH

Hydrogen methyl disulfide

516

HSCH₂SH

Methanedithiol

517

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

518

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

519

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

520

NH₂CH₂OH

aminomethanol

521

CH₃CH₂OH

Ethanol

¹A^'

C_s

522

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

523

CH₃CH₂SH

ethanethiol

¹A^'

C_s

524

CH₃CH₂SH

ethanethiol

¹A

C₁

525

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

526

CH₃SCH₃⁺

dimethyl sulfide cation

527

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

528

CNF

iso cyanogen fluoride

¹Σ

C_∞v

529

BrCN

Cyanogen bromide

¹Σ

C_∞v

530

FBO

Boron monofluoride monoxide

531

BeBr₂

Beryllium bromide

532

BF₂

Boron difluoride radical

²A₁

C_2v

533

FNO

Nitrosyl fluoride

¹A^'

C_s

534

ClNO

Nitrosyl chloride

¹A^'

C_s

535

FNS

Thionitrosyl fluoride

¹A^'

C_s

536

FSN

Thiazyl fluoride

¹A^'

C_s

537

OPCl

Phosphorus oxychloride

538

CF₂

Difluoromethylene

¹A₁

D_∞h

539

CFCl

chlorofluoromethylene

¹A^'

C_s

540

SiF₂

Silicon difluoride

¹A₁

C_2v

541

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

542

GeCl₂

Germanium dichloride

¹A₁

C_2v

543

CBr₂

dibromomethylene

¹A₁

C_2v

544

CBr₂

dibromomethylene

³B₁

C_2v

545

FOO⁺

Fluorine dioxide cation

546

OClO

Chlorine dioxide

²B₁

D_∞h

547

OClO^-

Chlorine dioxide anion

¹A^'

C_s

548

ClSO

Sulfur chloride oxide

²A^"

C_s

549

BrOO

Bromine dioxide

550

OBrO

Bromine dioxide radical

²B₁

C_2v

551

PF₂

Phosphorus difluoride

552

PF₂⁺

Phosphorus difluoride cation

553

FClO

chlorosyl fluoride

¹A^'

C_s

554

ClOF

Chlorine hypofluorite

¹A^'

C_s

555

SF₂

sulfur difluoride

¹A₁

C_2v

556

SeF₂

Selenium difluoride

557

SeCl₂

Selenium Dichloride

558

SBr₂

Sulfur dibromide

559

SeBr₂

Selenium dibromide

560

Br₃^-

tribromide anion

561

SFCl

Sulfur chloride fluoride

562

HCCF

Fluoroacetylene

¹Σ

C_∞v

563

HCCBr

bromoacetylene

¹Σ

C_∞v

564

CHCl₂

dichloromethyl radical

²B₁

C_2v

565

CHCl₂

dichloromethyl radical

²A^'

C_s

566

CHF₂

difluoromethyl radical

²A

C_s

567

CHF₂⁺

difluoromethyl cation

568

CHFCl

Chlorofluoromethyl radical

569

CHFCl⁺

Chlorofluoromethyl cation

570

CHCl₂⁺

dichloromethyl cation

571

CHBr₂

dibromomethyl radical

572

NHF₂

difluoramine

573

NHCl₂

dichloroamine

574

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

575

SiH₂F₂

difluorosilane

576

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

577

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

578

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

579

CH₂Br₂

dibromomethane

¹A₁

C_2v

580

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

581

CH₃MgBr

Methyl Magnesium Bromide

582

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

583

CH₂FOH

fluoromethanol

584

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

585

CHClCH₃

1-chloroethyl radical

²A

C₁

586

C₂H₅Br

Ethyl bromide

¹A^'

C_s

587

C₄

Carbon tetramer

³Σ_g

D_∞h

588

C₄

Carbon tetramer

589

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

590

C₄H₄

Tetrahedrane

591

C₄H₆

1-Methylcyclopropene

¹A

C₁

592

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

593

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

594

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

595

C₂N₂

Cyanogen

¹Σ_g

D_∞h

596

As₄

Arsenic tetramer

¹A₁

T_d

597

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

598

H₂CNCN

cyanamide, methylene

599

HNCCNH

Ethenediimine

600

CH₃N₃

methyl azide

¹A^'

C_s

601

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

602

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

603

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

604

C₂H₅CN

ethyl cyanide

¹A^'

C_s

605

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

606

H₂NCHCHNH₂

diaminoethylene

607

CH₇N₃

triaminomethane

608

C₄H₈

cyclobutane

¹A₁

D_2d

609

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

610

N(SiH₃)₃

trisilylamine

611

(CH₃)₃NH⁺

protonated trimethyl amine

612

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

613

C₃O

Tricarbon monoxide

¹Σ

C_∞v

614

ONNO

NO dimer

¹A_g

trans C2H

615

ONNO

NO dimer

¹A₁

cis C2V

616

S₂N₂

Disulfur dinitride

¹A_G

D_2h

617

CS₃^--

Carbonotrithioate

618

NO₃^-

nitrate anion

¹A₁^'

D_3h

619

SO₃

Sulfur trioxide

¹A₁^'

D_3h

620

SO₃^--

Sulfate dianion

621

S₄

Sulfur tetramer

622

S₄

Sulfur tetramer

623

S₄

Sulfur tetramer

624

HNO₃

Nitric acid

¹A^'

C_s

625

NH₂NO₂

nitramide

¹A^'

C_s

626

C₃H₂O

Propadienal

627

C₃H₂O

Propadienal

628

C₂H₂O₂

Ethanedial

¹A_g

C_2h

629

C₂H₃NO

Nitrosoethylene

630

CH₃NCO

methylisocyante

631

HOCH₂CN

cyanomethanol

632

CH₃NO₂

Methane, nitro-

¹A^'

C_s

633

H₃AlO₃

Aluminum hydroxide

634

CH₂CHCHO

Acrolein

¹A^'

C_s

635

CH₂CHCHO

Acrolein

636

NH₂CONH₂

Urea

¹A₁

C_2v

637

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

638

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

639

CH₂C(OH)NH₂

1-amino vinyl alchohol

640

CH₃C(OH)=NH

Ethaninidic acid

641

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

642

HCONHCH₃

N-methylformamide

¹A^'

CS cis

643

HCONHCH₃

N-methylformamide

¹A^'

CS trans

644

CH₃CSNH₂

Ethanethioamide

645

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

646

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

647

C₃H₅OH

Cyclopropanol

¹A

C₁

648

C₃H₆O

Acetone enol

¹A^'

C_s

649

CH₃CH₂CHO

Propanal

¹A^'

C_s

650

CH₃COCH₃

Acetone

¹A₁

C_2v

651

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

652

C₃H₇OH

1-Propanol

653

Li₂F₂

Lithium fluoride dimer

654

FNO₂

Nitryl fluoride

¹A₁

C_2v

655

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

656

ClONO

chlorine nitrite

¹A^'

CS cis

657

CF₂O

Carbonic difluoride

¹A₁

C_2v

658

CF₂O⁺

Carbonic difluoride cation

659

BF₃⁺

boron trifluoride cation

660

BClF₂

Chlorodifluoroborane

661

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

662

BCl₃⁺

Boron Trichloride cation

663

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

664

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

665

CF₂Cl

difluorochloromethyl radical

666

SiF₃

Silicon trifluoride radical

²A₁

C_3v

667

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

668

CFCl₂

dichlorofluoromethyl radical

669

CBr₃

tribromomethyl radical

670

ClO₂F

Chloryl fluoride

¹A^'

C_s

671

ClOOCl

Dichlorine dioxide

¹A

C₂

672

SSCl₂

Thiothionyl chloride

673

NF₃

Nitrogen trifluoride

¹A₁

C_3v

674

NCl₃

nitrogen trichloride

¹A₁

C_3v

675

AsCl₃

Arsenous trichloride

¹A₁

C_3v

676

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

677

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

678

ClF₃

Chlorine trifluoride

¹A₁

C_2v

679

HClO₃

Chloric Acid

¹A^'

C_s

680

HClO₃

Chloric Acid

¹A

C₁

681

CHF₃

Methane, trifluoro-

¹A₁

C_3v

682

SiHF₃

trifluorosilane

683

CHCl₃

Chloroform

¹A₁

C_3v

684

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

685

CHFClBr

fluorochlorobromomethane

¹A

C₁

686

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

687

CHBr₂F

dibromofluoromethane

688

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

689

AsF₃H⁺

Arsenic trifluoride, protonated

690

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

691

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

692

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

693

CHBrCHBr

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

694

CHBrCHBr

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

695

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

696

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

697

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

698

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

699

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

700

CH₂BrCH₂Cl

1-bromo-2-chloroethane

701

CH₂BrCH₂Cl

1-bromo-2-chloroethane

702

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

703

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

704

CH₂CHCH₂F

Allyl Fluoride

705

CH₂CHCH₂F

Allyl Fluoride

706

CH₃CHCHF

trans-1-Fluoro-1-propene

707

CH₂FCH₂OH

2-fluoroethanol

708

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

709

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

710

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

711

CH₂FCH₂CH₃

1-Fluoropropane

712

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

713

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

714

B₅H₉

pentaborane9

715

C₅H₄

pentatetraene

716

C₅H₆

Propellane

¹A₁

D_3h

717

C₅H₈

Bicyclo[1.1.1]pentane

718

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

719

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

720

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

721

C₄H₅N

Pyrrole

¹A₁

C_2v

722

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

723

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

724

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

725

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

726

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

727

B₂O₃

diboron trioxide

728

B₂O₃

diboron trioxide

729

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

730

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

731

CHOOCHO

diformyl ether

732

C₃H₃NO

Isoxazole

¹A^'

C_s

733

C₃H₃NS

Thiazole

734

C₄H₄O

Furan

¹A₁

C₂

735

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

736

C₄H₄Se

selenophene

737

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

738

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

739

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

740

CH₂CHSCHCH₂

Divinyl sulfide

741

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

742

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

743

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

744

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

745

C₄H₁₀O

Methyl propyl ether

¹A

C₁

746

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

747

C₄H₉SH

1-Butanethiol

748

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

749

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

750

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

751

GeF₄

Germanium tetrafluoride

¹A₁

T_d

752

CCl₄

Carbon tetrachloride

¹A₁

T_d

753

CBrCl₂F

bromodichlorofluoromethane

754

CBr₂ClF

dibromochlorofluoromethane

755

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

756

CFBr₃

fluorotribromomethane

¹A₁

C_3v

757

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

758

SiBr₄

Silicon tetrabromide

¹A₁

T_d

759

GeBr₄

Germanium tetrabromide

760

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

761

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

762

SeF₄

Selenium tetrafluoride

763

SCl₄

Sulfur tetrachloride

764

CH₂ClCCCl

1,3-dichloropropyne

765

CHCl₂CCH

3,3-dichloropropyne

766

CHCl₂CHO

dichloroacetaldehyde

767

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

768

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

769

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

770

CH₂FCH₂CH₂F

1,3-difluoropropane

771

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

772

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

773

C₂H₂N₂O

Furazan

774

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

775

C₆H₆

Prismane

776

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

777

C₆H₆

Benzene

¹A_1g

D_6h

778

C₆H₆

Benzvalene

¹A₁

C_2v

779

C₆H₆

Dewar Benzene

780

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

781

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

782

C₆H₁₀

3-Hexyne

¹A₁

C_2v

783

N₃P₃

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

784

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

785

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

786

C₃H₂O₃

vinylene carbonate

787

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

788

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

789

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

790

C₅H₆O

2H-Pyran

791

C₅H₆O

Pentadienal

792

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

793

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

794

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

795

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

796

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

797

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

798

C₄F₂

difluorobutadiyne

799

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

800

C₂ClF₃

Ethene, chlorotrifluoro-

801

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

802

CFClCClF

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

¹A_G

C_2h

803

CFClCFCl

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

¹A₁

C_2v

804

C₂Br₄

tetrabromoethene

805

SiF₅^-

silicon pentafluoride anion

806

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

807

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

808

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

809

CHFClCHClF

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

¹A_G

C_i

810

CHFClCHFCl

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

¹A

C₂

811

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

812

CHCl₂CHCl₂

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

813

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

814

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

815

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

816

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

817

C₄H₈O₂

Butanoic acid

¹A

C₁

818

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

819

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

820

CH(CN)₃

tricyanomethane

821

HN=C=C(CN)₂

Dicyanoketenimine

822

C₅H₄O₂

furfural

¹A^'

OCCO cis

823

C₅H₄O₂

furfural

¹A^'

OCCO trans

824

C₇H₁₀

Norbornene

825

C₆H₁₂O

Oxepane

826

F₂CCCF₂

tetrafluoroallene

827

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

828

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

829

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

830

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

831

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

832

C₈H₈

cubane

¹A_1G

O_h

833

S₄N₄

Tetrasulfur tetranitride

834

C₆H₅CHO

benzaldehyde

¹A^'

C_s

835

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

836

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

837

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

838

C₆H₄Cl₂

1,4-dichlorobenzene

839

C₆H₅NO

nitrosobenzene

¹A^'

C_s

840

C₃F₆

hexafluoropropene

841

C₈H₁₈O

1-Octanol

842

C₁₀H₈

naphthalene

¹A_g

D_2h

843

C₁₀H₁₀

bullvalene

844

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

845

C₁₂H₈

biphenylene

¹A_g

D_2h

846

S₂F₁₀

disulphur decafluoride

847

C₁₃H₁₀

Fluorene

848

C₁₄H₁₄

Bibenzyl

¹A

C₂

849

C₆H₅COC₆H₅

benzophenone

¹A

C₂

850

C₁₉H₁₆

Triphenylmethane

¹A

C₃

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	H₂	Hydrogen diatomic	h2
7	HD	Deuterium hydride	hd
8	H₃⁺	hydrogen trimer cation	h3+
9	He^-	Helium atom anion	he-
10	HeH	Helium hydride	heh
11	Li	Lithium atom	li
12	Li⁺	Lithium atom cation	li+
13	Na	Sodium atom	na
14	Na^-	Sodium atom anion	na-
15	Na⁺	Sodium atom cation	na+
16	K	Potassium atom	k
17	K^-	Potassium atom anion	k-
18	K⁺	Potassium atom cation	k+
19	Cu	Copper atom	cu
20	Cu^-	Copper atom anion	cu-
21	Cu⁺	Copper atom cation	cu+
22	LiH	Lithium Hydride	lih
23	LiH^-	lithium hydride anion	lih-
24	NaH	sodium hydride	nah
25	NaH^-	sodium hydride anion	nah-
26	NaH⁺	sodium hydride cation	nah+
27	KH	Potassium hydride	kh
28	KH⁺	Potassium hydrogen cation	kh+
29	CuH	Copper monohydride	cuh
30	Be	Beryllium atom	be
31	Be^-	Beryllium atom anion	be-
32	Be⁺	Beryllium atom cation	be+
33	Mg	Magnesium atom	mg
34	Mg^-	Magnesium atom anion	mg-
35	Mg⁺	Magnesium atom cation	mg+
36	Ca	Calcium atom	ca
37	Ca^-	Calcium atom anion	ca-
38	Ca⁺	Calcium atom cation	ca+
39	Zn	Zinc atom	zn
40	Zn^-	Zinc atom anion	zn-
41	Zn⁺	Zinc atom cation	zn+
42	BeH	beryllium monohydride	beh
43	BeH^-	berylium monohydride anion	beh-
44	BeH⁺	beryllium monohydride cation	beh+
45	MgH^-	magnesium monohydride anion	mgh-
46	MgH⁺	magnesium monohydride cation	mgh+
47	CaH	Calcium monohydride	cah
48	CaH⁺	Calcium monohydride cation	cah+
49	TiH	Titanium monohydride	tih
50	ZnH	Zinc monohydride	znh
51	BeH₂	beryllium dihydride	beh2
52	CaH₂	Calcium Hydride	cah2
53	ZnH₂	Zinc hydride	znh2
54	B	Boron atom	b
55	B^-	Boron atom anion	b-
56	B⁺	Boron atom cation	b+
57	Sc	Scandium atom	sc
58	Sc⁺	Scandium cation	sc+
59	BH^-	boron monohydride anion	bh-
60	BH⁺	boron monohydride cation	bh+
61	AlH	aluminum monohydride	alh
62	AlH^-	aluminum monohydride anion	alh-
63	AlH⁺	aluminum monohydride cation	alh+
64	ScH	Scandium monohydride	sch
65	BH₂	boron dihydride	bh2
66	BH₂^-	boron dihydride anion	bh2-
67	BH₂⁺	Boron dihydride cation	bh2+
68	AlH₂	aluminum dihydride	alh2
69	AlH₂^-	aluminum dihydride anion	alh2-
70	AlH₂⁺	aluminum dihydride cation	alh2+
71	BH₃	boron trihydride	bh3
72	BH₃^-	boron trihydride anion	bh3-
73	AlH₃⁺	aluminum trihydride cation	alh3+
74	ScH₃	Scandium trihydride	sch3
75	GaH₃	Gallium trihydride	gah3
76	AlH₄^-	Aluminum tetrahydride anion	alh4-
77	C^-	Carbon atom anion	c-
78	C⁺	Carbon atom cation	c+
79	Si	Silicon atom	si
80	Si⁺	Silicon atom cation	si+
81	Ti	Titanium atom	ti
82	Ti^-	Titanium atom anion	ti-
83	Ti⁺	Titanium atom cation	ti+
84	Sn	Tin atom	sn
85	Sn⁺	Tin cation	sn+
86	CH^-	methylidyne anion	ch-
87	CH⁺	Methylidyne cation	ch+
88	SiH^-	silicon monohydride anion	sih-
89	CH₂	Methylene	ch2
90	CH₂⁺	methylene cation	ch2+
91	SiH₂	silicon dihydride	sih2
92	SiH₂^-	silicon dihydride anion	sih2-
93	SiH₂⁺	silicon dihydride cation	sih2+
94	GeH₂^-	germylene anion	geh2-
95	CH₃^-	methyl anion	ch3-
96	CH₃⁺	methyl cation	ch3+
97	SiH₃^-	Silyl anion	sih3-
98	CD₄	methane-d4	cd4
99	CH₂D₂	methane-d2	ch2d2
100	CH₃D	methane-d	ch3d
101	CH₄⁺	Methane cation	ch4+
102	CHD₃	methane-d3	chd3
103	SiH₄⁺	Silane cation	sih4+
104	SnH₄	Stannane	snh4
105	N^-	Nitrogen atom anion	n-
106	N⁺	Nitrogen atom cation	n+
107	P^-	Phosphorus atom anion	p-
108	P⁺	Phosphorus atom cation	p+
109	V	Vanadium atom	v
110	Sb	Antimony atom	sb
111	NH	Imidogen	nh
112	NH^-	Imidogen anion	nh-
113	NH⁺	imidogen cation	nh+
114	PH^-	phosphorus monohydride anion	ph-
115	PH⁺	phosphorus monohydride cation	ph+
116	AsH⁺	Arsenic monohydride cation	ash+
117	SbH	Antimony monohydride	sbh
118	ND₂	Amidogen-d2	nd2
119	NH₂^-	amino anion	nh2-
120	PH₂	Phosphino radical	ph2
121	PH₂^-	Phosphino anion	ph2-
122	PH₂⁺	Phosphino cation	ph2+
123	AsH₂	Arsenic dihydride	ash2
124	AsH₂⁺	Arsenic dihydride cation	ash2+
125	ND₃	Ammonia-d3	nd3
126	NH₃⁺	ammonia cation	nh3+
127	SbH₃	Stibine	sbh3
128	O^-	Oxygen atom anion	o-
129	O⁺	Oxygen atom cation	o+
130	Cr	Chromium atom	cr
131	Te	Tellurium atom	te
132	Te⁺	Tellurium atom cation	te+
133	DO	Hydroxyl-d	od
134	DS	Mercapto-d	ds
135	HS	Mercapto radical	hs
136	TeH	Telluryl radical	teh
137	D₂O	Deuterium oxide	d2o
138	D₂S	Hydrogen sulfide-d2	d2s
139	H₂S^-	Hydrogen sulfide anion	h2s-
140	H₂Te	Hydrogen Telluride	h2te
141	Mn	Manganese atom	mn
142	I	Iodine atom	iodine
143	I^-	Iodine atom anion	iodine-
144	I⁺	Iodine atom cation	iodine+
145	DF	Hydrofluoric acid-d	df
146	DCl	Hydrochloric acid-d	dcl
147	HI	Hydrogen iodide	hi
148	HI⁺	Hydrogen iodide cation	hi+
149	H₂F⁺	dihydrogen fluoride cation	h2f+
150	H₂I⁺	Iodonium	h2i+
151	Ne	Neon atom	ne
152	Ne^-	Neon atom anion	ne-
153	Ne⁺	Neon atom cation	ne+
154	Ar	Argon atom	ar
155	Ar^-	Argon atom anion	ar-
156	Ar⁺	Argon atom cation	ar+
157	Fe	Iron atom	fe
158	Xe	Xenon atom	xe
159	NeH	neon hydrogen	neh
160	NeH⁺	neon hydrogen cation	neh+
161	XeH⁺	Xenon, protonated	xeh+
162	Co	Cobalt atom	cobalt
163	Ni	Nickel atom	ni
164	Li₂	Lithium diatomic	li2
165	Li₂^-	lithium diatomic anion	li2-
166	Li₂⁺	lithium diatomic cation	li2+
167	NaLi^-	lithium sodium anion	lina-
168	NaLi⁺	lithium sodium cation	lina+
169	LiK	Lithium Potassium	lik
170	NaK	Sodium Potassium	nak
171	NaK⁺	Sodium Potassium diatomic cation	nak+
172	K₂	Potassium diatomic	k2
173	Cu₂	Copper diatomic	cu2
174	LiBe	Lithium Beryllium	libe
175	LiMg	Lithium magnesium	limg
176	NaBe	Sodium Beryllium	nabe
177	NaMg	Sodium Magnesium	namg
178	Be₂	Beryllium diatomic	be2
179	Be₂^-	Beryllium diatomic anion	be2-
180	Be₂⁺	Beryllium diatomic cation	be2+
181	Mg₂	Magnesium diatomic	mg2
182	Mg₂^-	magnesium diatomic anion	mg2-
183	Mg₂⁺	magnesium diatomic cation	mg2+
184	Ca₂	Calcium diatomic	ca2
185	LiB	Lithium boride	lib
186	BeB	Beryllium monoboride	beb
187	B₂	Boron diatomic	b2
188	B₂^-	Boron diatomic anion	b2-
189	B₂⁺	Boron diatomic cation	b2+
190	Al₂	Aluminum diatomic	al2
191	Al₂^-	aluminum diatomic anion	al2-
192	Al₂⁺	aluminum diatomic cation	al2+
193	Ga₂	Gallium diatomic	ga2
194	LiBH₄	Lithium borohydride	libh4
195	Al₂H₆	dialane	al2h6
196	Ga₂H₆	digallane	ga2h6
197	LiC	Lithium Carbide	lic
198	BeC	Beryllium Carbide	bec
199	CaC	Calcium monocarbide	cac
200	BC	boron monocarbide	bc
201	BC^-	boron monocarbide anion	bc-
202	BC⁺	boron monocarbide cation	bc+
203	AlC	Aluminum carbide	alc
204	C₂	Carbon diatomic	c2
205	C₂^-	carbon diatomic anion	c2-
206	C₂⁺	carbon diatomic cation	c2+
207	SiC	silicon monocarbide	sic
208	SiC^-	silicon monocarbide anion	sic-
209	SiC⁺	silicon monocarbide cation	sic+
210	Si₂	Silicon diatomic	si2
211	Si₂^-	silcon diatomic anion	si2-
212	Si₂⁺	silcon diatomic cation	si2+
213	Ge₂	Germanium diatomic	ge2
214	C₂H⁺	Ethynyl cation	c2h+
215	ZnCH₂	Zinc methylene	znch2
216	CCH₂	vinylidene	vinylidene
217	CuCH₃	monomethyl copper	cuch3
218	ZnCH₃	Zinc monomethyl	znch3
219	C₂H₄^-	Ethylene anion	c2h4-
220	CH₃CH	methylmethylene	ch3ch
221	CH₂SiH₂	silaethylene	ch2sih2
222	C₂H₅^-	Ethyl anion	c2h5-
223	C₂H₅⁺	Ethyl cation	c2h5+
224	C₂H₆⁺	ethane cation	c2h6+
225	CH₃SiH₃	methyl silane	ch3sih3
226	GeH₃CH₃	methyl germane	geh3ch3
227	C₂H₇⁺	Ethane, protonated	c2h7+
228	LiN⁺	Lithium Nitride cation	lin+
229	BeN	Beryllium mononitride	ben
230	BeN^-	Beryllium mononitride anion	ben-
231	BeN⁺	Beryllium mononitride cation	ben+
232	BN^-	boron nitride anion	bn-
233	AlN^-	aluminum mononitride anion	aln-
234	AlN⁺	aluminum mononitride cation	aln+
235	AlP	Aluminum monophosphide	alp
236	GaN	Gallium mononitride	gan
237	BN	boron nitride	bn
238	BN⁺	boron nitride cation	bn+
239	AlN	Aluminum nitride	aln
240	CN^-	cyanide anion	cn-
241	CN⁺	Cyano cation	cn+
242	CP	Carbon monophosphide	cp
243	CP^-	carbon monophosphide anion	cp-
244	CP⁺	carbon monophosphide cation	cp+
245	SiN	Silicon nitride	sin
246	SiN^-	silicon mononitride anion	sin-
247	SiN⁺	silicon mononitride cation	sin+
248	SiP^-	Silicon monophosphide anion	sip-
249	SiP⁺	Silicon monophosphide cation	sip+
250	TiN	Titanium mononitride	tin
251	N₂⁺	diatomic nitrogen cation	n2+
252	PN^-	phosphorus nitride anion	pn-
253	PN⁺	phosphorus nitride cation	pn+
254	P₂	Phosphorus diatomic	p2
255	P₂^-	phosphorus diatomic anion	p2-
256	P₂⁺	phosphorus diatomic cation	p2+
257	AsN	Arsenic mononitride	asn
258	AsP	Arsenic monophosphide	asp
259	SbN	Antimony nitride	sbn
260	As₂	Arsenic diatomic	as2
261	HNB	hydrogen nitrogen boron	hnb
262	HNC	hydrogen isocyanide	hnc
263	HCN^-	Hydrogen cyanide anion	hcn-
264	HCP	Phosphaethyne	hcp
265	NNH	Dinitrogen monohydride	nnh
266	HPO	Hydrogen phosphorus oxide	hpo
267	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
268	CNH₂	Aminomethylidyne radical	cnh2
269	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
270	H₂CN	Dihydrogen cyanide radical	h2cn
271	H₂CN⁺	hydrocyanonium cation	h2cn+
272	HCNH	methyleneazane	hcnh
273	HCNH⁺	N-protonated HCN	hcnh+
274	N₂H₂	(E)-diazene	n2h2
275	N₂H₂	(Z)-Diazene	n2h2z
276	CH₂PH	Phosphaethene	ch3p
277	N₂H₄⁺	hydrazine cation	n2h4+
278	P₂H₄	Diphosphine	p2h4
279	CH₃NH₂⁺	methyl amine cation	ch3nh2+
280	CH₃PH₂	Methyl phosphine	ch3ph2
281	CH₃NH₃⁺	protonated methylamine	ch3nh3+
282	NH₃NH₃	Ammonia Dimer	nh3nh3
283	LiO	lithium oxide	lio
284	LiO^-	lithium oxide anion	lio-
285	LiO⁺	lithium oxide cation	lio+
286	LiS	Lithium monosulfide	lis
287	LiS⁺	Lithium sulfide cation	lis+
288	NaO	sodium monoxide	nao
289	NaO^-	sodium oxide anion	nao-
290	NaO⁺	sodium oxide cation	nao+
291	KO	Potassium monoxide	ko
292	KO⁺	Potassium monoxide cation	ko+
293	NaS	Sodium sulfide	nas
294	CuO	Copper Monoxide	cuo
295	BeO	beryllium oxide	beo
296	BeO^-	Beryllium monoxide anion	beo-
297	BeO⁺	Beryllium monoxide cation	beo+
298	BeS	beryllium sulfide	bes
299	MgO	magnesium oxide	mgo
300	MgO^-	magnesium oxide anion	mgo-
301	MgO⁺	magnesium oxide cation	mgo+
302	CaO	Calcium monoxide	cao
303	MgS	magnesium sulfide	mgs
304	MgS^-	magnesium sulfide anion	mgs-
305	MgS⁺	magnesium sulfide cation	mgs+
306	CaS	Calcium sulfide	cas
307	ZnO	zinc monoxide	zno
308	ZnS	Zinc sulfide	zns
309	BeS^-	Beryllium monosulfide anion	bes-
310	BeS⁺	Beryllium monosulfide cation	bes+
311	BO^-	boron monoxide anion	bo-
312	AlO	Aluminum monoxide	alo
313	AlO^-	Aluminum monoxide anion	alo-
314	AlO⁺	aluminum monoxide cation	alo+
315	BS	boron sulfide	bs
316	BS^-	boron monosulfide anion	bs-
317	BS⁺	boron monosulfide cation	bs+
318	AlS	Aluminum sulfide	als
319	AlS^-	aluminum monosulfide anion	als-
320	AlS⁺	aluminum monosulfide cation	als+
321	ScO	Scandium monoxide	sco
322	BO⁺	boron monoxide cation	bo+
323	CS	carbon monosulfide	cs
324	CS^-	carbon monosulfide anion	cs-
325	CS⁺	carbon monosulfide cation	cs+
326	SiO^-	silicon monoxide anion	sio-
327	SiO⁺	silicon monoxide cation	sio+
328	SiS^-	silicon monosulfide anion	sis-
329	SiS⁺	silicon monosulfide cation	sis+
330	TiO	Titanium monoxide	tio
331	CSe^-	Carbon monoselenide anion	cse-
332	CSe⁺	Carbon monoselenide cation	cse+
333	NS^-	nitrogen sulfide anion	ns-
334	NS⁺	nitrogen sulfide cation	ns+
335	PO^-	phosphorus monoxide anion	po-
336	PO⁺	phosphorus monoxide cation	po+
337	PS^-	phosphorus monosulfide anion	ps-
338	PS⁺	phosphorus monosulfide cation	ps+
339	VO	Vanadium monoxide	vo
340	AsO	Arsenic monoxide	aso
341	O₂⁺	diatomic oxygen cation	o2+
342	SO^-	sulfur monoxide anion	so-
343	S₂^-	sulfur diatomic anion	s2-
344	S₂⁺	sulfur diatomic cation	s2+
345	SeO^-	selenium monoxide anion	seo-
346	SeO⁺	selenium monoxide cation	seo+
347	SeS	Selenium monosulfide	ses
348	SeS^-	selenium monosulfide anion	ses-
349	SeS⁺	selenium monosulfide cation	ses+
350	TeO	Tellurium monoxide	teo
351	Se₂^-	selenium diatomic anion	se2-
352	Se₂⁺	selenium diatomic cation	se2+
353	Te₂	Tellurium diatomic	te2
354	NaOH	sodium hydroxide	naoh
355	KOH	Potassium hydroxide	koh
356	MgOH	magnesium hydroxide	mgoh
357	CaOH	Calcium monohydroxide	caoh
358	HCS	Thioformyl radical	hcs
359	HCS^-	Thioformyl anion	hcs-
360	HCS⁺	Thioformyl cation	hcs+
361	HNO^-	Nitrosyl hydride anion	hno-
362	HNS	Sulfur imide	hns
363	HNS^-	Sulfur imide anion	hns-
364	HO₂	Hydroperoxy radical	ho2
365	HO₂^-	Hydroperoxy anion	ho2-
366	HS₂	Thiosulfeno radical	hs2
367	HOCH	hydroxycarbene	hoch
368	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
369	CH₂OH	Hydroxymethyl radical	ch2oh
370	CH₃O	Methoxy radical	ch3o
371	CH₃S	thiomethoxy	ch3s
372	NH₃O	Ammonia Oxide	nh3o
373	H₂POH	Phosphinous acid	h2poh
374	H₃PO	Phosphine oxide	h3po
375	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
376	CH₃OH^-	Methyl alcohol anion	ch3oh-
377	CH₃SeH	Methane selenol	ch3seh
378	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
379	H₂ONH₃	Water Ammonia Dimer	h2onh3
380	LiCl^-	lithium chloride anion	licl-
381	LiCl⁺	lithium chloride cation	licl+
382	NaF	sodium fluoride	naf
383	NaF^-	sodium fluoride anion	naf-
384	KF	Potassium Fluoride	kf
385	NaCl	Sodium Chloride	nacl
386	NaCl^-	sodium chloride anion	nacl-
387	NaCl⁺	sodium chloride cation	nacl+
388	KCl	Potassium Chloride	kcl
389	CuF	Copper monofluoride	cuf
390	LiBr^-	lithium bromide anion	libr-
391	LiBr⁺	lithium bromide cation	libr+
392	CuCl	Copper monochloride	cucl
393	NaBr	Sodium Bromide	nabr
394	NaBr^-	sodium bromide anion	nabr-
395	NaBr⁺	sodium bromide cation	nabr+
396	KBr	Potassium Bromide	kbr
397	LiI	Lithium Iodide	lii
398	NaI	Sodium Iodide	nai
399	KI	Potassium Iodide	ki
400	LiF^-	lithium fluoride anion	lif-
401	BeF	Beryllium monofluoride	bef
402	BeF^-	Beryllium monofluoride anion	bef-
403	BeF⁺	Beryllium monofluoride cation	bef+
404	BeCl	beryllium monochloride	becl
405	MgF	Magnesium monofluoride	mgf
406	MgF^-	magnesium fluoride anion	mgf-
407	MgF⁺	magnesium fluoride cation	mgf+
408	CaF	Calcium monofluoride	caf
409	MgCl	magnesium monochloride	mgcl
410	MgCl^-	magnesium monochloride anion	mgcl-
411	MgCl⁺	magnesium monochloride cation	mgcl+
412	CaCl	calcium monochloride	cacl
413	ZnF^-	Zinc monofluoride anion	znf-
414	ZnF⁺	Zinc monofluoride cation	znf+
415	ZnCl	Zinc monochloride	zncl
416	CaBr	Calcium monobromide	cabr
417	BeCl^-	beryllium monochloride anion	becl-
418	BeCl⁺	beryllium monochloride cation	becl+
419	BF^-	Boron monofluoride anion	bf-
420	BF⁺	Boron monofluoride cation	bf+
421	AlF^-	Aluminum monofluoride anion	alf-
422	AlF⁺	Aluminum monofluoride cation	alf+
423	BCl	boron monochloride	bcl
424	BCl^-	boron monochloride anion	bcl-
425	BCl⁺	boron monochloride cation	bcl+
426	AlCl	Aluminum monochloride	alcl
427	AlCl^-	aluminum monochloride anion	alcl-
428	AlCl⁺	aluminum monochloride cation	alcl+
429	ScF	Scandium monofluoride	scf
430	BBr	Boron monobromide	bbr
431	AlI	Aluminum monoiodide	ali
432	CF^-	carbon monofluoride anion	cf-
433	CF⁺	carbon monofluoride cation	cf+
434	CCl	carbon monochloride	ccl
435	CCl^-	carbon monochloride anion	ccl-
436	CCl⁺	carbon monochloride cation	ccl+
437	SiF^-	silicon monofluoride anion	sif-
438	SiCl^-	silicon monochloride anion	sicl-
439	SiCl⁺	silicon monochloride cation	sicl+
440	NF	nitrogen fluoride	nf
441	NF^-	nitrogen monofluorine anion	nf-
442	NF⁺	nitrogen monofluoirde cation	nf+
443	NCl^-	nitrogen monochloride anion	ncl-
444	NCl⁺	nitrogen monochloride cation	ncl+
445	PF	phosphorus monofluoride	pf
446	PF^-	phosphorus monofluoride anion	pf-
447	PF⁺	phosphorus monofluoride cation	pf+
448	PCl	phosphorus chloride	pcl
449	PCl^-	phosphorus monochloride anion	pcl-
450	PCl⁺	phosphorus monochloride cation	pcl+
451	AsF	Arsenic monofluoride	asf
452	NBr	nitrogen monobromide	nbr
453	SbF	Antimony monofluoride	sbf
454	SbCl	Antimony monochloride	sbcl
455	FO^-	flourine oxide anion	fo-
456	FO⁺	fluorine monoxide cation	fo+
457	ClO^-	chlorine monoxide anion	clo-
458	SF^-	sulfur monofluoride anion	sf-
459	SCl	sulfur monochloride	scl
460	SCl^-	sulfur monochloride anion	scl-
461	BrO^-	Bromine monoxide anion	bro-
462	SeF	Selenium monofluoride	sef
463	IO	Iodine monoxide	io
464	ClF^-	clorine monofluoride anion	clf-
465	Cl₂	Chlorine diatomic	cl2
466	Cl₂^-	chlorine diatomic anion	cl2-
467	BrF^-	bromine fluoride anion	brf-
468	BrF⁺	bromine fluoride cation	brf+
469	BrCl^-	bromine chloride anion	brcl-
470	BrCl⁺	bromine chloride cation	brcl+
471	IF	Iodine monofluoride	if
472	ICl	Iodine monochloride	icl
473	IBr	Iodine monobromide	ibr
474	I₂	Iodine diatomic	i2
475	I₂⁺	Iodine diatomic cation	i2+
476	HCCl	Chloromethylene	hccl
477	CHBr	bromomethylene	chbr
478	DOCl	Hypochlorous acid-d	docl
479	HOBr	Hypobromous acid	hobr
480	HOBr⁺	Hypobromous acid cation	hobr+
481	HOI	Hypoiodous acid	hoi
482	FHF	Hydrogen difluoride	fhf
483	FHF^-	Hydrogen difluoride anion	fhf-
484	NH₂F	monofluoroamine	nh2f
485	H₂F₂	Hydrogen fluoride dimer	h2f2
486	CD₃F	methylfluoride-d3	cd3f
487	CD₃Cl	methyl chloride d3	cd3cl
488	CH₃I	methyl iodide	ch3i
489	SiH₃I	Silyl Iodide	sih3i
490	Ne₂	Neon diatomic	ne2
491	Ne₂⁺	Neon diatomic cation	ne2+
492	Li₃	Lithium trimer	li3
493	Li₃⁺	Lithium trimer cation	li3+
494	C₃⁺	carbon trimer cation	c3+
495	C₃H₃	cyclopropenyl radical	cpr
496	C₃H₃	Propargyl radical	propargyl
497	C₃H₃^-	Propargyl anion	c3h3-
498	C₃H₃⁺	cyclopropenyl cation	cpr+
499	C₃H₃⁺	Propargyl cation	c3h3+
500	C₃H₅	Allyl radical	allyl

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

H₂

Hydrogen diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Lithium atom

Li⁺

Lithium atom cation

li+

Sodium atom

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

Potassium atom

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+

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Beryllium atom

Be^-

Beryllium atom anion

be-

Be⁺

Beryllium atom cation

be+

Magnesium atom

Mg^-

Magnesium atom anion

mg-

Mg⁺

Magnesium atom cation

mg+

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH

beryllium monohydride

beh

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

TiH

Titanium monohydride

tih

ZnH

Zinc monohydride

znh

BeH₂

beryllium dihydride

beh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

Boron atom

B^-

Boron atom anion

B⁺

Boron atom cation

Scandium atom

Sc⁺

Scandium cation

sc+

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

ScH

Scandium monohydride

sch

BH₂

boron dihydride

bh2

BH₂^-

boron dihydride anion

bh2-

BH₂⁺

Boron dihydride cation

bh2+

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃

boron trihydride

bh3

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

ScH₃

Scandium trihydride

sch3

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

C⁺

Carbon atom cation

Silicon atom

Si⁺

Silicon atom cation

si+

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH^-

silicon monohydride anion

sih-

CH₂

Methylene

ch2

CH₂⁺

methylene cation

ch2+

SiH₂

silicon dihydride

sih2

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

GeH₂^-

germylene anion

geh2-

CH₃^-

methyl anion

ch3-

CH₃⁺

methyl cation

ch3+

SiH₃^-

Silyl anion

sih3-

CD₄

methane-d4

cd4

CH₂D₂

methane-d2

ch2d2

100

CH₃D

methane-d

ch3d

101

CH₄⁺

Methane cation

ch4+

102

CHD₃

methane-d3

chd3

103

SiH₄⁺

Silane cation

sih4+

104

SnH₄

Stannane

snh4

105

N^-

Nitrogen atom anion

106

N⁺

Nitrogen atom cation

107

P^-

Phosphorus atom anion

108

P⁺

Phosphorus atom cation

109

Vanadium atom

110

Antimony atom

111

Imidogen

112

NH^-

Imidogen anion

nh-

113

NH⁺

imidogen cation

nh+

114

PH^-

phosphorus monohydride anion

ph-

115

PH⁺

phosphorus monohydride cation

ph+

116

AsH⁺

Arsenic monohydride cation

ash+

117

SbH

Antimony monohydride

sbh

118

ND₂

Amidogen-d2

nd2

119

NH₂^-

amino anion

nh2-

120

PH₂

Phosphino radical

ph2

121

PH₂^-

Phosphino anion

ph2-

122

PH₂⁺

Phosphino cation

ph2+

123

AsH₂

Arsenic dihydride

ash2

124

AsH₂⁺

Arsenic dihydride cation

ash2+

125

ND₃

Ammonia-d3

nd3

126

NH₃⁺

ammonia cation

nh3+

127

SbH₃

Stibine

sbh3

128

O^-

Oxygen atom anion

129

O⁺

Oxygen atom cation

130

Chromium atom

131

Tellurium atom

132

Te⁺

Tellurium atom cation

te+

133

Hydroxyl-d

134

Mercapto-d

135

Mercapto radical

136

TeH

Telluryl radical

teh

137

D₂O

Deuterium oxide

d2o

138

D₂S

Hydrogen sulfide-d2

d2s

139

H₂S^-

Hydrogen sulfide anion

h2s-

140

H₂Te

Hydrogen Telluride

h2te

141

Manganese atom

142

Iodine atom

iodine

143

I^-

Iodine atom anion

iodine-

144

I⁺

Iodine atom cation

iodine+

145

Hydrofluoric acid-d

146

DCl

Hydrochloric acid-d

dcl

147

Hydrogen iodide

148

HI⁺

Hydrogen iodide cation

hi+

149

H₂F⁺

dihydrogen fluoride cation

h2f+

150

H₂I⁺

Iodonium

h2i+

151

Neon atom

152

Ne^-

Neon atom anion

ne-

153

Ne⁺

Neon atom cation

ne+

154

Argon atom

155

Ar^-

Argon atom anion

ar-

156

Ar⁺

Argon atom cation

ar+

157

Iron atom

158

Xenon atom

159

NeH

neon hydrogen

neh

160

NeH⁺

neon hydrogen cation

neh+

161

XeH⁺

Xenon, protonated

xeh+

162

Cobalt atom

cobalt

163

Nickel atom

164

Li₂

Lithium diatomic

li2

165

Li₂^-

lithium diatomic anion

li2-

166

Li₂⁺

lithium diatomic cation

li2+

167

NaLi^-

lithium sodium anion

lina-

168

NaLi⁺

lithium sodium cation

lina+

169

LiK

Lithium Potassium

lik

170

NaK

Sodium Potassium

nak

171

NaK⁺

Sodium Potassium diatomic cation

nak+

172

K₂

Potassium diatomic

173

Cu₂

Copper diatomic

cu2

174

LiBe

Lithium Beryllium

libe

175

LiMg

Lithium magnesium

limg

176

NaBe

Sodium Beryllium

nabe

177

NaMg

Sodium Magnesium

namg

178

Be₂

Beryllium diatomic

be2

179

Be₂^-

Beryllium diatomic anion

be2-

180

Be₂⁺

Beryllium diatomic cation

be2+

181

Mg₂

Magnesium diatomic

mg2

182

Mg₂^-

magnesium diatomic anion

mg2-

183

Mg₂⁺

magnesium diatomic cation

mg2+

184

Ca₂

Calcium diatomic

ca2

185

LiB

Lithium boride

lib

186

BeB

Beryllium monoboride

beb

187

B₂

Boron diatomic

188

B₂^-

Boron diatomic anion

b2-

189

B₂⁺

Boron diatomic cation

b2+

190

Al₂

Aluminum diatomic

al2

191

Al₂^-

aluminum diatomic anion

al2-

192

Al₂⁺

aluminum diatomic cation

al2+

193

Ga₂

Gallium diatomic

ga2

194

LiBH₄

Lithium borohydride

libh4

195

Al₂H₆

dialane

al2h6

196

Ga₂H₆

digallane

ga2h6

197

LiC

Lithium Carbide

lic

198

BeC

Beryllium Carbide

bec

199

CaC

Calcium monocarbide

cac

200

boron monocarbide

201

BC^-

boron monocarbide anion

bc-

202

BC⁺

boron monocarbide cation

bc+

203

AlC

Aluminum carbide

alc

204

C₂

Carbon diatomic

205

C₂^-

carbon diatomic anion

c2-

206

C₂⁺

carbon diatomic cation

c2+

207

SiC

silicon monocarbide

sic

208

SiC^-

silicon monocarbide anion

sic-

209

SiC⁺

silicon monocarbide cation

sic+

210

Si₂

Silicon diatomic

si2

211

Si₂^-

silcon diatomic anion

si2-

212

Si₂⁺

silcon diatomic cation

si2+

213

Ge₂

Germanium diatomic

ge2

214

C₂H⁺

Ethynyl cation

c2h+

215

ZnCH₂

Zinc methylene

znch2

216

CCH₂

vinylidene

217

CuCH₃

monomethyl copper

cuch3

218

ZnCH₃

Zinc monomethyl

znch3

219

C₂H₄^-

Ethylene anion

c2h4-

220

CH₃CH

methylmethylene

ch3ch

221

CH₂SiH₂

silaethylene

ch2sih2

222

C₂H₅^-

Ethyl anion

c2h5-

223

C₂H₅⁺

Ethyl cation

c2h5+

224

C₂H₆⁺

ethane cation

c2h6+

225

CH₃SiH₃

methyl silane

ch3sih3

226

GeH₃CH₃

methyl germane

geh3ch3

227

C₂H₇⁺

Ethane, protonated

c2h7+

228

LiN⁺

Lithium Nitride cation

lin+

229

BeN

Beryllium mononitride

ben

230

BeN^-

Beryllium mononitride anion

ben-

231

BeN⁺

Beryllium mononitride cation

ben+

232

BN^-

boron nitride anion

bn-

233

AlN^-

aluminum mononitride anion

aln-

234

AlN⁺

aluminum mononitride cation

aln+

235

AlP

Aluminum monophosphide

alp

236

GaN

Gallium mononitride

gan

237

boron nitride

238

BN⁺

boron nitride cation

bn+

239

AlN

Aluminum nitride

aln

240

CN^-

cyanide anion

cn-

241

CN⁺

Cyano cation

cn+

242

Carbon monophosphide

243

CP^-

carbon monophosphide anion

cp-

244

CP⁺

carbon monophosphide cation

cp+

245

SiN

Silicon nitride

sin

246

SiN^-

silicon mononitride anion

sin-

247

SiN⁺

silicon mononitride cation

sin+

248

SiP^-

Silicon monophosphide anion

sip-

249

SiP⁺

Silicon monophosphide cation

sip+

250

TiN

Titanium mononitride

tin

251

N₂⁺

diatomic nitrogen cation

n2+

252

PN^-

phosphorus nitride anion

pn-

253

PN⁺

phosphorus nitride cation

pn+

254

P₂

Phosphorus diatomic

255

P₂^-

phosphorus diatomic anion

p2-

256

P₂⁺

phosphorus diatomic cation

p2+

257

AsN

Arsenic mononitride

asn

258

AsP

Arsenic monophosphide

asp

259

SbN

Antimony nitride

sbn

260

As₂

Arsenic diatomic

as2

261

HNB

hydrogen nitrogen boron

hnb

262

HNC

hydrogen isocyanide

hnc

263

HCN^-

Hydrogen cyanide anion

hcn-

264

HCP

Phosphaethyne

hcp

265

NNH

Dinitrogen monohydride

nnh

266

HPO

Hydrogen phosphorus oxide

hpo

267

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

268

CNH₂

Aminomethylidyne radical

cnh2

269

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

270

H₂CN

Dihydrogen cyanide radical

h2cn

271

H₂CN⁺

hydrocyanonium cation

h2cn+

272

HCNH

methyleneazane

hcnh

273

HCNH⁺

N-protonated HCN

hcnh+

274

N₂H₂

(E)-diazene

n2h2

275

N₂H₂

(Z)-Diazene

n2h2z

276

CH₂PH

Phosphaethene

ch3p

277

N₂H₄⁺

hydrazine cation

n2h4+

278

P₂H₄

Diphosphine

p2h4

279

CH₃NH₂⁺

methyl amine cation

ch3nh2+

280

CH₃PH₂

Methyl phosphine

ch3ph2

281

CH₃NH₃⁺

protonated methylamine

ch3nh3+

282

NH₃NH₃

Ammonia Dimer

nh3nh3

283

LiO

lithium oxide

lio

284

LiO^-

lithium oxide anion

lio-

285

LiO⁺

lithium oxide cation

lio+

286

LiS

Lithium monosulfide

lis

287

LiS⁺

Lithium sulfide cation

lis+

288

NaO

sodium monoxide

nao

289

NaO^-

sodium oxide anion

nao-

290

NaO⁺

sodium oxide cation

nao+

291

Potassium monoxide

292

KO⁺

Potassium monoxide cation

ko+

293

NaS

Sodium sulfide

nas

294

CuO

Copper Monoxide

cuo

295

BeO

beryllium oxide

beo

296

BeO^-

Beryllium monoxide anion

beo-

297

BeO⁺

Beryllium monoxide cation

beo+

298

BeS

beryllium sulfide

bes

299

MgO

magnesium oxide

mgo

300

MgO^-

magnesium oxide anion

mgo-

301

MgO⁺

magnesium oxide cation

mgo+

302

CaO

Calcium monoxide

cao

303

MgS

magnesium sulfide

mgs

304

MgS^-

magnesium sulfide anion

mgs-

305

MgS⁺

magnesium sulfide cation

mgs+

306

CaS

Calcium sulfide

cas

307

ZnO

zinc monoxide

zno

308

ZnS

Zinc sulfide

zns

309

BeS^-

Beryllium monosulfide anion

bes-

310

BeS⁺

Beryllium monosulfide cation

bes+

311

BO^-

boron monoxide anion

bo-

312

AlO

Aluminum monoxide

alo

313

AlO^-

Aluminum monoxide anion

alo-

314

AlO⁺

aluminum monoxide cation

alo+

315

boron sulfide

316

BS^-

boron monosulfide anion

bs-

317

BS⁺

boron monosulfide cation

bs+

318

AlS

Aluminum sulfide

als

319

AlS^-

aluminum monosulfide anion

als-

320

AlS⁺

aluminum monosulfide cation

als+

321

ScO

Scandium monoxide

sco

322

BO⁺

boron monoxide cation

bo+

323

carbon monosulfide

324

CS^-

carbon monosulfide anion

cs-

325

CS⁺

carbon monosulfide cation

cs+

326

SiO^-

silicon monoxide anion

sio-

327

SiO⁺

silicon monoxide cation

sio+

328

SiS^-

silicon monosulfide anion

sis-

329

SiS⁺

silicon monosulfide cation

sis+

330

TiO

Titanium monoxide

tio

331

CSe^-

Carbon monoselenide anion

cse-

332

CSe⁺

Carbon monoselenide cation

cse+

333

NS^-

nitrogen sulfide anion

ns-

334

NS⁺

nitrogen sulfide cation

ns+

335

PO^-

phosphorus monoxide anion

po-

336

PO⁺

phosphorus monoxide cation

po+

337

PS^-

phosphorus monosulfide anion

ps-

338

PS⁺

phosphorus monosulfide cation

ps+

339

Vanadium monoxide

340

AsO

Arsenic monoxide

aso

341

O₂⁺

diatomic oxygen cation

o2+

342

SO^-

sulfur monoxide anion

so-

343

S₂^-

sulfur diatomic anion

s2-

344

S₂⁺

sulfur diatomic cation

s2+

345

SeO^-

selenium monoxide anion

seo-

346

SeO⁺

selenium monoxide cation

seo+

347

SeS

Selenium monosulfide

ses

348

SeS^-

selenium monosulfide anion

ses-

349

SeS⁺

selenium monosulfide cation

ses+

350

TeO

Tellurium monoxide

teo

351

Se₂^-

selenium diatomic anion

se2-

352

Se₂⁺

selenium diatomic cation

se2+

353

Te₂

Tellurium diatomic

te2

354

NaOH

sodium hydroxide

naoh

355

KOH

Potassium hydroxide

koh

356

MgOH

magnesium hydroxide

mgoh

357

CaOH

Calcium monohydroxide

caoh

358

HCS

Thioformyl radical

hcs

359

HCS^-

Thioformyl anion

hcs-

360

HCS⁺

Thioformyl cation

hcs+

361

HNO^-

Nitrosyl hydride anion

hno-

362

HNS

Sulfur imide

hns

363

HNS^-

Sulfur imide anion

hns-

364

HO₂

Hydroperoxy radical

ho2

365

HO₂^-

Hydroperoxy anion

ho2-

366

HS₂

Thiosulfeno radical

hs2

367

HOCH

hydroxycarbene

hoch

368

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

369

CH₂OH

Hydroxymethyl radical

ch2oh

370

CH₃O

Methoxy radical

ch3o

371

CH₃S

thiomethoxy

ch3s

372

NH₃O

Ammonia Oxide

nh3o

373

H₂POH

Phosphinous acid

h2poh

374

H₃PO

Phosphine oxide

h3po

375

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

376

CH₃OH^-

Methyl alcohol anion

ch3oh-

377

CH₃SeH

Methane selenol

ch3seh

378

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

379

H₂ONH₃

Water Ammonia Dimer

h2onh3

380

LiCl^-

lithium chloride anion

licl-

381

LiCl⁺

lithium chloride cation

licl+

382

NaF

sodium fluoride

naf

383

NaF^-

sodium fluoride anion

naf-

384

Potassium Fluoride

385

NaCl

Sodium Chloride

nacl

386

NaCl^-

sodium chloride anion

nacl-

387

NaCl⁺

sodium chloride cation

nacl+

388

KCl

Potassium Chloride

kcl

389

CuF

Copper monofluoride

cuf

390

LiBr^-

lithium bromide anion

libr-

391

LiBr⁺

lithium bromide cation

libr+

392

CuCl

Copper monochloride

cucl

393

NaBr

Sodium Bromide

nabr

394

NaBr^-

sodium bromide anion

nabr-

395

NaBr⁺

sodium bromide cation

nabr+

396

KBr

Potassium Bromide

kbr

397

LiI

Lithium Iodide

lii

398

NaI

Sodium Iodide

nai

399

Potassium Iodide

400

LiF^-

lithium fluoride anion

lif-

401

BeF

Beryllium monofluoride

bef

402

BeF^-

Beryllium monofluoride anion

bef-

403

BeF⁺

Beryllium monofluoride cation

bef+

404

BeCl

beryllium monochloride

becl

405

MgF

Magnesium monofluoride

mgf

406

MgF^-

magnesium fluoride anion

mgf-

407

MgF⁺

magnesium fluoride cation

mgf+

408

CaF

Calcium monofluoride

caf

409

MgCl

magnesium monochloride

mgcl

410

MgCl^-

magnesium monochloride anion

mgcl-

411

MgCl⁺

magnesium monochloride cation

mgcl+

412

CaCl

calcium monochloride

cacl

413

ZnF^-

Zinc monofluoride anion

znf-

414

ZnF⁺

Zinc monofluoride cation

znf+

415

ZnCl

Zinc monochloride

zncl

416

CaBr

Calcium monobromide

cabr

417

BeCl^-

beryllium monochloride anion

becl-

418

BeCl⁺

beryllium monochloride cation

becl+

419

BF^-

Boron monofluoride anion

bf-

420

BF⁺

Boron monofluoride cation

bf+

421

AlF^-

Aluminum monofluoride anion

alf-

422

AlF⁺

Aluminum monofluoride cation

alf+

423

BCl

boron monochloride

bcl

424

BCl^-

boron monochloride anion

bcl-

425

BCl⁺

boron monochloride cation

bcl+

426

AlCl

Aluminum monochloride

alcl

427

AlCl^-

aluminum monochloride anion

alcl-

428

AlCl⁺

aluminum monochloride cation

alcl+

429

ScF

Scandium monofluoride

scf

430

BBr

Boron monobromide

bbr

431

AlI

Aluminum monoiodide

ali

432

CF^-

carbon monofluoride anion

cf-

433

CF⁺

carbon monofluoride cation

cf+

434

CCl

carbon monochloride

ccl

435

CCl^-

carbon monochloride anion

ccl-

436

CCl⁺

carbon monochloride cation

ccl+

437

SiF^-

silicon monofluoride anion

sif-

438

SiCl^-

silicon monochloride anion

sicl-

439

SiCl⁺

silicon monochloride cation

sicl+

440

nitrogen fluoride

441

NF^-

nitrogen monofluorine anion

nf-

442

NF⁺

nitrogen monofluoirde cation

nf+

443

NCl^-

nitrogen monochloride anion

ncl-

444

NCl⁺

nitrogen monochloride cation

ncl+

445

phosphorus monofluoride

446

PF^-

phosphorus monofluoride anion

pf-

447

PF⁺

phosphorus monofluoride cation

pf+

448

PCl

phosphorus chloride

pcl

449

PCl^-

phosphorus monochloride anion

pcl-

450

PCl⁺

phosphorus monochloride cation

pcl+

451

AsF

Arsenic monofluoride

asf

452

NBr

nitrogen monobromide

nbr

453

SbF

Antimony monofluoride

sbf

454

SbCl

Antimony monochloride

sbcl

455

FO^-

flourine oxide anion

fo-

456

FO⁺

fluorine monoxide cation

fo+

457

ClO^-

chlorine monoxide anion

clo-

458

SF^-

sulfur monofluoride anion

sf-

459

SCl

sulfur monochloride

scl

460

SCl^-

sulfur monochloride anion

scl-

461

BrO^-

Bromine monoxide anion

bro-

462

SeF

Selenium monofluoride

sef

463

Iodine monoxide

464

ClF^-

clorine monofluoride anion

clf-

465

Cl₂

Chlorine diatomic

cl2

466

Cl₂^-

chlorine diatomic anion

cl2-

467

BrF^-

bromine fluoride anion

brf-

468

BrF⁺

bromine fluoride cation

brf+

469

BrCl^-

bromine chloride anion

brcl-

470

BrCl⁺

bromine chloride cation

brcl+

471

Iodine monofluoride

472

ICl

Iodine monochloride

icl

473

IBr

Iodine monobromide

ibr

474

I₂

Iodine diatomic

475

I₂⁺

Iodine diatomic cation

i2+

476

HCCl

Chloromethylene

hccl

477

CHBr

bromomethylene

chbr

478

DOCl

Hypochlorous acid-d

docl

479

HOBr

Hypobromous acid

hobr

480

HOBr⁺

Hypobromous acid cation

hobr+

481

HOI

Hypoiodous acid

hoi

482

FHF

Hydrogen difluoride

fhf

483

FHF^-

Hydrogen difluoride anion

fhf-

484

NH₂F

monofluoroamine

nh2f

485

H₂F₂

Hydrogen fluoride dimer

h2f2

486

CD₃F

methylfluoride-d3

cd3f

487

CD₃Cl

methyl chloride d3

cd3cl

488

CH₃I

methyl iodide

ch3i

489

SiH₃I

Silyl Iodide

sih3i

490

Ne₂

Neon diatomic

ne2

491

Ne₂⁺

Neon diatomic cation

ne2+

492

Li₃

Lithium trimer

li3

493

Li₃⁺

Lithium trimer cation

li3+

494

C₃⁺

carbon trimer cation

c3+

495

C₃H₃

cyclopropenyl radical

cpr

496

C₃H₃

Propargyl radical

propargyl

497

C₃H₃^-

Propargyl anion

c3h3-

498

C₃H₃⁺

cyclopropenyl cation

cpr+

499

C₃H₃⁺

Propargyl cation

c3h3+

500

C₃H₅

Allyl radical

allyl

501

C₃H₅⁺

Allyl cation

allyl+

502

CH₃CHCH

1-propenyl radical

ch3chch

503

Zn(CH₃)₂

dimethyl zinc

dmz

504

SiH₂(CH₃)₂

dimethylsilane

dms

505

NaCN

Sodium Cyanide

nacn

506

KCN

Potassium cyanide

kcn

507

CuCN

Copper cyanide

cucn

508

CN₂

3H-Diazirin-3-ylidene

cn2

509

NCN

Cyanoimidogen

ncn

510

N₃^-

azide anion

n3-

511

HCCN

cyanomethylene

hccn

512

HCNN

diazomethyl radical

hcnn

513

CH₂N₂

diazirine

ch2n2

514

CH₂NN

diazomethane

ch2nn

515

NH₂CN

cyanamide

516

CH₃CN⁺

Acetonitrile cation

ch3cn+

517

CH₃NC

methyl isocyanide

ch3nc

518

CH₂CHNH

vinylazine

ch2chnh

519

CH₃CHN

methylmethaniminyl radical

ch3chn

520

NHCHNH₂

aminomethanimine

cn2h4

521

C₂H₅N

Aziridine

c2h5n

522

CH₂CHNH₂

aminoethene

523

CH₂NCH₃

N-methylmethanimine

nmm

524

CH₃CHNH

ethanimine

525

NH₂BHNH₂

diaminoborane

nh2bhnh2

526

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

527

CH₃NHCH₃

Dimethylamine

ch3nhch3

528

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

529

Li₂O⁺

dilithium oxide cation

li2o+

530

Li₂S

dilithium sulfide

li2s

531

CCO

Dicarbon monoxide

cco

532

CNO^-

fulminate

cno-

533

NCO^-

cyanate

nco-

534

SCN

thiocyanato radical

scn

535

SCN^-

thiocyanide anion

scn-

536

BO₂

Boron dioxide

bo2

537

BO₂^-

Boron dioxide anion

bo2-

538

BO₂⁺

Boron dioxide cation

bo2+

539

N₂O⁺

Nitrous oxide cation

n2o+

540

NNS

Nitrogen sulfide

nns

541

PPO

Phosphorus oxide phosphide

ppo

542

CO₂^-

Carbon dioxide anion

co2-

543

CO₂⁺

Carbon dioxide cation

co2+

544

OCS⁺

Carbonyl sulfide cation

cos+

545

SiO₂

silicon dioxide

sio2

546

CS₂^-

Carbon disulfide anion

cs2-

547

CS₂⁺

Carbon disulfide cation

cs2+

548

TiO₂

Titanium dioxide

tio2

549

SiS₂

Silicon disulfide

sis2

550

GeS₂

Germanium disulfide

ges2

551

CSe₂

Carbon diselenide

cse2

552

SCTe

Carbon sulfide Telluride

scte

553

NO₂^-

Nitrogen dioxide anion

no2-

554

PO₂

Phosphorus dioxide

po2

555

PO₂^-

Phosphorus dioxide anion

po2-

556

PO₂⁺

Phosphorus dioxide cation

po2+

557

AsO₂

Aresenic dioxide

aso2

558

O₃^-

Ozone anion

o3-

559

O₃⁺

Ozone cation

o3+

560

SO₂^-

Sulfur dioxide anion

so2-

561

SO₂⁺

Sulfur dioxide cation

so2+

562

S₃^-

Sulfur trimer anion

s3-

563

S₃⁺

Sulfur trimer cation

s3+

564

TeO₂

Tellurium Dioxide

teo2

565

CS₂H⁺

Carbon disulfide, protonated

cs2h+

566

HNCO

Isocyanic acid

hnco

567

HOCN

cyanic acid

hocn

568

HCO₂^-

formate anion

hco2-

569

HNNO

nitrosoazane

hnno

570

HCOO

formate neutral radical

hcoo

571

HOCO⁺

Hydrocarboxyl cation

hoco+

572

HNO₂

Nitrous acid

hno2

573

HNO₂⁺

nitrous acid cation

hno2+

574

CH₂CO⁺

Ketene cation

ch2co+

575

HCCOH

ethynol

hccoh

576

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

577

NH₂NO

Nitrosamide

nh2no

578

CH₂O₂

Dioxirane

diox

579

H₂O₃

Hydrogen trioxide

h2o3

580

HSSSH

trisulfane

hsssh

581

NaOCH₃

Sodium methoxide

naoch3

582

CH₂CHO

Vinyloxy radical

ch2cho

583

CH₃CO

Acetyl radical

ch3co

584

CH₃CO^-

Acetyl anion

ch3co-

585

CH₃CO⁺

acetyl cation

ch3co+

586

CHONH₂

formamide

587

CH₂OOH

CH2OOH radical

ch2ooh

588

CH₃OO

methylperoxy radical

ch3oo

589

CH₃OO^-

methylperoxy anion

ch3oo-

590

CH₃OO⁺

methylperoxy cation

ch3oo+

591

CH₂CHOH

ethenol

ch2choh

592

H₂CONH₂⁺

protonated formamide

h2conh2+

593

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

594

CH₂(OH)₂

methanediol

ch2o2h2

595

CH₃OOH

Methyl peroxide

ch3ooh

596

H₂OH₂CO

water formaldehyde dimer

h2oh2co

597

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

598

CH₃CH₂O

Ethoxy radical

ethoxy

599

CH₃OCH₂

methoxymethyl radical

ch3och2

600

CH₃OHH₂O

methanol water dimer

ch3ohh2o

601

H₂OCH₃OH

water methanol dimer

h2och3oh

602

CuF₂

Copper difluoride

cuf2

603

ZnF₂

Zinc difluoride

znf2

604

FCN

Cyanogen fluoride

fcn

605

ClCN

chlorocyanogen

clcn

606

ICN

Cyanogen iodide

icn

607

BeF₂

Beryllium fluoride

bef2

608

MgF₂

Magnesium fluoride

mgf2

609

BeCl₂

Beryllium chloride

becl2

610

MgCl₂

Magnesium dichloride

mgcl2

611

CaCl₂

Calcium Chloride

cacl2

612

ZnCl₂

Zinc dichloride

zncl2

613

CaBr₂

Calcium dibromide

cabr2

614

CaF₂

Calcium difluoride

caf2

615

FCO

Carbonyl fluoride

fco

616

FCO⁺

Carbonyl fluoride cation

fco+

617

ClCO

carbonyl monochloride

clco

618

BrNO

Nitrosyl bromide

brno

619

INO

Nitrosyl iodide

ino

620

CF₂^-

Difluoromethylene anion

cf2-

621

CF₂⁺

Difluoromethylene cation

cf2+

622

CCl₂

dichloromethylene

ccl2

623

CCl₂^-

dichloromethylene anion

ccl2-

624

CCl₂⁺

dichloromethylene cation

ccl2+

625

SiCl₂

Dichlorosilylene

sicl2

626

GeF₂

Germanium difluoride

gef2

627

FOO

Dioxygen monofluoride radical

foo

628

ClOO

chloroperoxy radical

cloo

629

ClOO⁺

chloroperoxy cation

cloo+

630

OClO⁺

Chlorine dioxide cation

oclo+

631

ClS₂

Sulfur chloride

cls2

632

NF₂

Difluoroamino radical

nf2

633

NF₂⁺

Difluoroamino cation

nf2+

634

F₂O

Difluorine monoxide

f2o

635

SF₂^-

sulfur difluoride anion

sf2-

636

SF₂⁺

sulfur difluoride cation

sf2+

637

Cl₂O

Dichlorine monoxide

cl2o

638

SCl₂

Sulfur dichloride

scl2

639

BrOCl

Bromine hypochlorite

brocl

640

BrOBr

Bromine oxide

brobr

641

F₃^-

trifluoride anion

f3-

642

Cl₃^-

trichloride anion

cl3-

643

I₃^-

triiodide

i3-

644

HCCF⁺

fluoroacetylene cation

hccf+

645

HCCCl

Chloroacetylene

hcccl

646

HFCO

formyl fluoride

hfco

647

HFCO⁺

formyl fluoride cation

hfco+

648

COHCl

Formyl chloride

cohcl

649

COHBr

Formyl bromide

cohbr

650

BHF₂

Difluoroborane

bhf2

651

BHCl₂

Borane, dichloro-

bhcl2

652

HOClO

Chlorous acid

hoclo

653

CH₂FCl

fluorochloromethane

ch2fcl

654

CH₂FI

fluoroiodomethane

ch2fi

655

CH₂ClI

chloroiodomethane

ch2cli

656

CH₂BrI

bromoiodomethane

ch2bri

657

CH₂I₂

Diiodomethane

ch2i2

658

CH₂CHF⁺

fluoroethene cation

ch2chf+

659

C₂H₃Cl

Ethene, chloro-

ch2chcl

660

C₂H₃Br

vinyl bromide

c2h3br

661

C₂H₃I

Vinyl iodide

c2h3i

662

CH₃OCl

methyl hypochlorite

ch3ocl

663

C₂H₅F

fluoroethane

c2h5f

664

CH₃CH₂Cl

Ethyl chloride

c2h5cl

665

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

666

C₂H₅I

Ethyl iodide

c2h5i

667

KrF₂

Krypton difluoride

krf2

668

XeF₂

Xenon difluoride

xef2

669

B₄H₁₀

Tetraborane(10)

b4h10

670

C₄⁺

Carbon tetramer cation

c4+

671

C₄H₂

Diacetylene

c4h2

672

C₂H₃CCH

1-Buten-3-yne

c2h3cch

673

C₄H₄

cyclobutadiene

cbd

674

H₂CCCCH₂

Butatriene

h2cccch2

675

C₄H₆

Cyclobutene

c822355

676

C₄H₆

Methylenecyclopropane

c6142730

677

CH₂CCHCH₃

1,2-Butadiene

butad12

678

CH₂CHCHCH₂

1,3-Butadiene

c106990

679

CH₃CCCH₃

2-Butyne

c503173

680

CHCCH₂CH₃

1-Butyne

c107006

681

CH₃CHCHCH₂

methylallyl radical

c4h7

682

C₄H₈

methylcyclopropane

mcp

683

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

684

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

685

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

686

B(CH₃)₃

trimethylborane

bme3

687

Al(CH₃)₃

trimethyl aluminum

tma

688

C(CH₃)₃

Tert-butyl radical

tbutyl

689

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

690

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

691

CH₃CH(CH₃)CH₃

Isobutane

isobutane

692

SiH(CH₃)₃

trimethylsilane

trimsi

693

Li₃N

trilithium nitride

li3n

694

C₂N₂⁺

Cyanogen cation

c2n2+

695

P₄

Phosphorus tetramer

696

HCCCN

Cyanoacetylene

hcccn

697

C₃H₃N

acrylonitrile

ch2chcn

698

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

699

CH₅N₃

Guanidine

guanidine

700

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

701

CH₆N₃⁺

guanidinium

ch6n3+

702

C₃H₇N

Cyclopropylamine

cpram

703

C₃H₇N

Azetidine

azet

704

C₂H₈N₂

Ethylenediamine

ethdiam

705

CH₃NHNHCH₃

dimethyl hydrazine

dmh

706

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

707

N(CH₃)₃

Trimethylamine

trimeam

708

P(CH₃)₃

trimethylphosphine

tmp

709

As(CH₃)₃

trimethyl arsine

tmas

710

Li₂O₂

dilithium dioxide

li2o2

711

K₂O₂

dipotassium dioxide

k2o2

712

B₂O₂

Diboron dioxide

b2o2

713

CO₃

Carbon trioxide

co3

714

CO₃^--

carbonate

co3--

715

NO₃

Nitrogen trioxide

no3

716

NO₃⁺

nitrogen trioxide cation

no3+

717

SO₃^-

Sulfur trioxide anion

so3-

718

SO₃⁺

Sulfur trioxide cation

so3+

719

SeO₃

selenium trioxide

seo3

720

TeO₃

Tellurium trioxide

teo3

721

HCO₃^-

bicarbonate anion

hco3-

722

HSO₃

Hydroxysulfonyl radical

hso3

723

C₂H₂CO

cyclopropenone

c2h2co

724

HCCCHO

2-propynal

hcccho

725

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

726

H₂CO₃

Carbonic acid

h2co3

727

H₂CS₃

thiocarbonic acid

h2cs3

728

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

729

H₂SO₃

Sulfurous acid

h2so3

730

CH₃COO^-

acetate anion

ch3coo-

731

CH₃ONO

Methyl nitrite

ch3ono

732

NH₂COOH

Carbamic acid

nh2cooh

733

H₃BO₃

Boric acid

h3bo3

734

H₃CO₃⁺

carbonic acid, protonated

h3co3+

735

C₃H₄O

2-Propyn-1-ol

c107197

736

C₃H₄O

allenol

c9000071

737

C₃H₄O

Cyclopropanone

cpone

738

C₃H₄O

Methylketene

c6004440

739

NH₂CONH₂⁺

Urea cation

urea+

740

NH₂CSNH₂

Thiourea

thiourea

741

C₂H₄O₂

1,3-dioxetane

c2h4o2

742

CH₃COOH

Acetic acid

ch3cooh

743

CH₃OCHO

methyl formate

ch3ocho

744

CHOCH₂OH

hydroxy acetaldehyde

haa

745

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

746

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

747

HCOOHH₂O

Formic acid water dimer

hcoohh2o

748

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

749

CH₃COCH₂

Acetonyl radical

ch3coch2

750

CH₃CONH₂

Acetamide

acetamide

751

C₂H₅OO

ethylperoxy radical

c2h5oo

752

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

753

C₃H₆O

2-Propen-1-ol

c107186

754

C₃H₆O

Oxetane

oxetane

755

C₃H₆O

Propylene oxide

prox

756

CH₃COCH₃^-

acetone anion

ch3coch3-

757

C₃H₆S

Thietane

thietane

758

C₃H₆S

Thiirane, methyl-

methiirane

759

CH₃CSCH₃

Thioacetone

ch3csch3

760

C₂H₆O₂

1,2-Ethanediol

ethdiol

761

CH₃OOCH₃

dimethylperoxide

dmp

762

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

763

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

764

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

765

HOCH₂CH₂NH₂

monoethanolamine

mea

766

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

767

CH₃OC₂H₅

Ethane, methoxy-

etome

768

C₃H₇SH

1-Propanethiol

prsh

769

CH₃CHSHCH₃

2-Propanethiol

isoprsh

770

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

771

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

772

Na₂F₂

Sodium Fluoride Dimer

na2f2

773

Na₂Cl₂

Disodium dichloride

na2cl2

774

C₂F₂

difluoroacetylene

c2f2

775

C₂Cl₂

dichloroacetylene

c2cl2

776

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

777

ClNO₂

Nitryl chloride

clno2

778

BrONO

Bromine nitrite

brono

779

N₂F₂

(Z)-Difluorodiazene

n2f2_z

780

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

781

COFCl

Carbonic chloride fluoride

cofcl

782

CCl₂O

Phosgene

cl2co

783

Cl₂CS

Thiophosgene

cl2cs

784

COBr₂

Carbonic dibromide

cobr2

785

BF₃

Borane, trifluoro-

bf3

786

BF₃^-

Borane, trifluoro- anion

bf3-

787

AlF₃

Aluminum trifluoride

alf3

788

AlF₂Cl

Aluminum chloride difluoride

alclf2

789

ScF₃

Scandium trifluoride

ScF3

790

AlFCl₂

Aluminum dichloride fluoride

alcl2f

791

AlCl₃

Aluminum trichloride

alcl3

792

BBr₃

Boron tribromide

bbr3

793

AlBr₃

Aluminum Bromide

albr3

794

ClO₃

Chlorine trioxide

clo3

795

ClO₃^-

chlorate anion

clo3-

796

BrO₃^-

Bromate anion

bro3-

797

CF₃

Trifluoromethyl radical

cf3

798

CF₃^-

Trifluoromethyl anion

cf3-

799

CF₃⁺

Trifluoromethyl cation

cf3+

800

CCl₃

Trichloromethyl radical

ccl3

801

CCl₃^-

Trichloromethyl anion

ccl3-

802

CCl₃⁺

Trichloromethyl cation

ccl3+

803

SiCl₃

trichlorosilyl radical

sicl3

804

SiCl₃⁺

trichlorosilyl cation

sicl3+

805

FOOF

Perfluoroperoxide

foof

806

F₂SO

Thionyl Fluoride

f2so

807

FSSF

Difluorodisulfane

fssf

808

S₂F₂

Thio-thionyl fluoride

s2f2

809

SOCl₂

thionyl chloride

socl2

810

SeOCl₂

selenium oxychloride

seocl2

811

NF₃^-

Nitrogen trifluoride anion

nf3-

812

NF₃⁺

Nitrogen trifluoride cation

nf3+

813

PF₃

Phosphorus trifluoride

pf3

814

AsF₃

Arsenic trifluoride

asf3

815

PCl₃

Phosphorus trichloride

pcl3

816

SbF₃

Antimony Trifluoride

sbf3

817

SbCl₃

Antimony Trichloride

sbcl3

818

PBr₃

Phosphorus tribromide

pbr3

819

AsBr₃

Arsenic tribromide

asbr3

820

NI₃

Nitrogen triiodide

ni3

821

PI₃

Phosphorus triiodide

pi3

822

ClSSCl

Disulfur dichloride

s2cl2

823

SF₃

Sulfur trifluoride

sf3

824

BrF₃

Bromine trifluoride

brf3

825

IF₃

iodone trifluoride

if3

826

CHF₂Cl

difluorochloromethane

chf2cl

827

CHFCl₂

fluorodichloromethane

chfcl2

828

CDCl₃

trichloromethane-d

cdcl3

829

SiHCl₃

Trichlorosilane

sihcl3

830

CHF₂I

difluoroiodomethane

chf2i

831

CHFClI

fluorochloroiodomethane

chfcli

832

CHCl₂I

dichloroiodomethane

chcl2i

833

CHClBr₂

Methane, dibromochloro-

chclbr2

834

CHBr₃

bromoform

chbr3

835

CHI₃

Iodoform

chi3

836

C₂H₂F₂

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

c2h2f2e

837

C₂H₂F₂

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

c2h2f2z

838

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

839

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

840

CHClCHCl

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

chclchcle

841

CHClCHCl

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

chclchclz

842

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

843

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

844

CH₃COF

Acetyl fluoride

ch3cof

845

CH₂ClCHO

chloroacetaldehyde

ch2clcho

846

CH₃COCl

Acetyl Chloride

ch3cocl

847

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

848

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

849

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

850

CH₂CFCH₃

2-fluoropropene

2fpro

851

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

852

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

853

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

854

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

855

CH₃CH₂CH₂Br

n-propyl bromide

prbr

856

CH₃CHBrCH₃

i-propyl bromide

iprbr

857

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

858

C₅H₅

cyclopentadienyl radical

c5h5

859

C₅H₅^-

cylopentadienyl anion

c5h5-

860

C₅H₆

1,3-Cyclopentadiene

c542927

861

C₅H₆

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

c78808

862

C₅H₆

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

c2004695

863

C₅H₆

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

c1574409

864

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

865

C₅H₆

Cyclopropylacetylene

c6746947

866

C₅H₇

1,3-pentadienyl radical

pdyl

867

C₅H₇

cyclopentenyl radical

cpyl

868

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

869

C₅H₈

1,2-Pentadiene

c591957

870

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

871

C₅H₈

1,3-Pentadiene, (E)-

c2004708

872

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

873

C₅H₈

1,4-Pentadiene

c591935

874

C₅H₈

1-pentyne

a1pentyne

875

C₅H₈

2,3-Pentadiene

c591968

876

C₅H₈

Cyclobutane, methylene-

c1120565

877

C₅H₈

Cyclopentene

c142290

878

C₅H₈

Ethenylcyclopropane

c693867

879

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

880

C₅H₁₀

1-Butene, 2-methyl-

c563462

881

C₅H₁₀

2-Butene, 2-methyl-

c513359

882

C₅H₁₀

2-Pentene, (E)-

c646048

883

C₅H₁₀

2-Pentene, (Z)-

c627203

884

C₅H₁₀

Cyclopentane

c287923

885

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

886

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

887

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

888

C₅H₁₂

Butane, 2-methyl-

buta2

889

C₅H₁₂

Pentane

pentane

890

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

891

Si(CH₃)₄

tetramethylsilane

tms

892

N₂O₃

Dinitrogen trioxide

n2o3

893

C₃H₂N₂

Malononitrile

c3h2n2

894

CH₂N₄

1H-Tetrazole

1htz

895

C₃H₃N₂

imidazolyl radical

896

C₃H₃N₂^-

imidizolyl anion

im-

897

C₂H₃N₃

1H-1,2,4-Triazole

c288880

898

C₄H₄N

pyrrolide radical

c4h4n

899

C₄H₄N^-

pyrrolide anion

c4h4n-

900

C₃H₄N₂

1H-Pyrazole

1hpyraz

901

C₄H₅N

(E)-2-Butenenitrile

c627269

902

C₄H₅N

(Z)-2-Butenenitrile

c1190767

903

C₄H₅N

2H-pyrrole

pyrrole2

904

C₄H₅N

3H-pyrrole

pyrrole3

905

C₄H₅N

Cyclopropanecarbonitrile

c5500210

906

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

907

C₃H₆N₂

3-Aminopropionitrile

c151188

908

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

909

CH₃CH₂CH₂CN

Butanenitrile

c109740

910

C₅H₈

Bicyclo[2.1.0]pentane

c185944

911

C₅H₈

Spiropentane

c157404

912

C₄H₉N

Cyclobutylamine

cbam

913

C₄H₉N

Pyrrolidine

pyrrolidine

914

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

915

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

916

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

917

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

918

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

919

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

920

C₃O₂⁺

Carbon suboxide cation

c3o2+

921

CaCO₃

Calcium Carbonate

caco3

922

ONONO

Nitrosyl nitrite

onono

923

PO₄^---

phosphate

po4---

924

SO₄^--

sulfate

so4--

925

HOONO₂

peroxy nitric acid

hoono2

926

HSO₄^-

bisulfate anion

hso4-

927

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

928

C₃H₂O₂

Propiolic acid

c3h2o2

929

CHOCOOH

oxo acetic acid

oaa

930

H₂SO₄

Sulfuric acid

h2so4

931

H₂SeO₄

Selenic acid

h2seo4

932

C₃H₃NO

Oxazole

oxazole

933

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

934

CH₃NO₃

Methyl nitrate

ch3no3

935

H₃PO₄

Phosphoric Acid

h3po4

936

C₄H₄O⁺

Furan cation

furan+

937

C₄H₄S

Thiophene

furans

938

C₃H₄O₂

β–Propiolactone

beta

939

C₃H₄O₂

2-Propenoic acid

propenoic2

940

C₃H₄O₂

Methyl glyoxal

megly

941

C₃H₄O₂

propanedial

942

C₃H₄O₂

propenalol

943

HOCHCCHOH

allenediol

aldiol

944

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

945

C₂H₄O₃

trioxolane124

triox

946

HOCH₂COOH

Hydroxyacetic acid

hac

947

CH₂CHCONH₂

Acrylamide

c79061

948

CH₅N₃S

Hydrazinecarbothioamide

c79196

949

H₂NCH₂COOH

Glycine

glycine

950

C₄H₆O

cis-2-butenal

butenal2c

951

C₄H₆O

Cyclobutanone

cbutone

952

C₄H₆O

Furan, 2,3-dihydro-

furan23h

953

C₄H₆O

Furan, 2,5-dihydro-

furan25h

954

CH₂CHOCHCH₂

Vinyl ether

vinylether

955

CHOCHCHCH₃

2-Butenal

butenal2

956

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

957

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

958

C₂H₆N₂O

Urea, methyl-

c598505

959

C₃H₆O₂

1,3-Dioxolane

dioxolane

960

CH₃CH₂COOH

Propanoic Acid

propanoic

961

CH₃COOCH₃

methyl acetate

aame

962

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

963

C₃H₇NO

dimethylformamide

dmf

964

C₃H₇NO

Propanamide

propanam

965

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

966

C₄H₈O

Cyclobutanol

c2919235

967

C₄H₈O

Furan, tetrahydro-

thf

968

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

969

CH₃COCH₂CH₃

2-Butanone

buta2one

970

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

971

CHOCH₂CH₂CH₃

Butanal

butanal

972

C₃H₈O₂

1,3-Propanediol

c504632

973

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

974

C₃H₈O₂

Methane, dimethoxy-

c109875

975

C₃H₈O₂

Propylene glycol

c57556

976

C₃H₈S₂

1,3-Propanedithiol

c109808

977

C₄H₁₀O

1-Butanol

butanol1

978

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

979

C₄H₁₀O

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

butanol2

980

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

981

C₄H₁₀O

Propane, 2-methoxy-

c598538

982

C₄H₁₀O⁺

1-Butanol cation

butanol1+

983

C₂H₅SC₂H₅

Diethyl sulfide

etset

984

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

985

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

986

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

987

FNO₃

Fluorine nitrate

fno3

988

ClONO₂

Chlorine nitrate

clono2

989

BrONO₂

Bromine nitrate

brono2

990

TiCl₄

Titanium tetrachloride

ticl4

991

ClO₄^-

perchlorate anion

clo4-

992

BF₄^-

tetrafluoroboron anion

bf4-

993

ClFO₃

Perchloryl fluoride

clfo3

994

SO₂F₂

Sulfuryl fluoride

so2f2

995

SO₂Cl₂

Sulfuryl chloride

so2cl2

996

F₃NO

Nitrogen trifluoride oxide

f3no

997

F₃PO

Phosphoryl fluoride

pf3o

998

Cl₃PO

Phosphoryl chloride

pcl3o

999

CF₄

Carbon tetrafluoride

cf4

1000

SiF₄

Silicon tetrafluoride

sif4

1001

TiF₄

Titanium tetrafluoride

tif4

1002

CFCl₃

Trichloromonofluoromethane

cfcl3

1003

CCl₄⁺

Carbon tetrachloride cation

ccl4+

1004

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

1005

SiCl₄

Silane, tetrachloro-

sicl4

1006

CF₃I

trifluoroiodomethane

cf3i

1007

CBrCl₃

Methane, bromotrichloro-

cbrcl3

1008

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

1009

GeCl₄

Germanium Tetrachloride

gecl4

1010

CCl₃I

trichloroiodomethane

ccl3i

1011

CFClBrI

fluorochlorobromoiodomethane

cfclbri

1012

CF₂I₂

difluorodiiodomethane

cf2i2

1013

CBr₄

Carbon tetrabromide

cbr4

1014

CCl₂I₂

dichlorodiiodomethane

ccl2i2

1015

CBr₃I

tribromoiododmethane

cbr3i

1016

CI₄

tetraiodomethane

ci4

1017

SiI₄

silicon tetraiodide

sii4

1018

C₂HF₃

Trifluoroethylene

c2hf3

1019

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

1020

CHClCCl₂

Trichloroethylene

chclccl2

1021

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

1022

HClO₄

perchloric acid

hclo4

1023

HSO₃F

Fluorosulfonic acid

hso3f

1024

CF₃OH

trifluoromethanol

cf3oh

1025

CHClCCHCl

1,3-dichloroallene

chclcchcl

1026

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

1027

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

1028

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

1029

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

1030

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

1031

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

1032

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

1033

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

1034

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

1035

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

1036

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

1037

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

1038

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

1039

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

1040

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

1041

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

1042

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

1043

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

1044

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

1045

CH₃CClCHCH₃

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

bute2cl2e

1046

CH₃CClCHCH₃

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

bute2cl2z

1047

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

1048

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

1049

C₄H₉F

1-fluorobutane

butaf1

1050

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

1051

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

1052

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

1053

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

1054

XeF₄

Xenon tetrafluoride

xef4

1055

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

1056

C₆H₂

hexatriyne

c6h2

1057

C₆H₄

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

c6h4e

1058

C₆H₄

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

c6h4z

1059

C₆H₄

Benzyne

benzyne

1060

C₆H₅

phenyl

1061

C₆H₅^-

phenyl anion

phenyl-

1062

C₆H₆

2,4-Hexadiyne

hexadiyne

1063

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1064

C₆H₆

Trimethylenecycopropane

tmcp

1065

C₆H₆⁺

Benzene cation

c6h6+

1066

C₆H₈

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

c821078

1067

C₆H₈

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

c59660650

1068

C₆H₈

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

hexatri135

1069

C₆H₈

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

hetr234c

1070

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1071

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1072

C₆H₈

3-Methylenecyclopentene

c930267

1073

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1074

C₆H₈

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

c30830207

1075

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1076

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1077

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1078

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1079

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1080

C₆H₁₀

1,5-Hexadiene

c592427

1081

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1082

C₆H₁₀

1-Hexyne

hexyne1

1083

C₆H₁₀

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

hexdi24ee

1084

C₆H₁₀

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

hexdi24ez

1085

C₆H₁₀

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

hexdi24zz

1086

C₆H₁₀

2-Hexyne

c764352

1087

C₆H₁₀

cyclohexene

1088

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1089

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1090

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1091

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1092

C₆H₁₂

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

dmcb12t

1093

C₆H₁₂

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

dmcb13t

1094

C₆H₁₂

(E)-2-Hexene

e2hexene

1095

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1096

C₆H₁₂

(E)-hex-3-ene

e3hexene

1097

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1098

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1099

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1100

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1101

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1102

C₆H₁₂

3-methylenepentane

c760214

1103

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1104

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1105

C₆H₁₂

Cyclohexane

cyclohexane

1106

C₆H₁₂

Cyclopentane, methyl-

c96377

1107

C₆H₁₂

Ethylcyclobutane

c4806615

1108

C₆H₁₂

hex-1-ene

hexene1

1109

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1110

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1111

C₆H₁₄

Hexane

hexane

1112

C₆H₁₄

Pentane, 2-methyl-

penta2

1113

C₆H₁₄

Pentane, 3-methyl-

penta3

1114

C₄N₂

2-Butynedinitrile

c4n2

1115

C₄H₂N₂

Fumaronitrile

c4h2n2

1116

C₂H₂N₄

sym-tetrazine

ttz

1117

C₃H₃N₃

1,3,5-Triazine

triazine135

1118

CH₃N₅

5-Aminotetrazole

c4418615

1119

C₄H₄N₂

1,3-Diazine

diazine13

1120

C₄H₄N₂

Pyrazine

pyrazine

1121

C₄H₄N₂

Pyridazine

pyridazine

1122

C₄H₄N₂

Succinonitrile

c110612

1123

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1124

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1125

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1126

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1127

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1128

C₅H₅N

Pyridine

pyridine

1129

B₃N₃H₆

borazine

1130

C₆H₆

Fulvene

fulvene

1131

C₅H₆N⁺

Pyridinium

c5h6n

1132

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1133

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1134

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1135

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1136

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1137

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1138

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1139

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1140

C₅H₉N

Pentanenitrile

c110598

1141

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1142

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1143

C₅H₁₁N

Cyclopentanamine

cypentam

1144

C₅H₁₁N

Piperidine

piper

1145

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1146

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1147

Li₂CO₃

Lithium Carbonate

li2co3

1148

Na₂CO₃

Sodium Carbonate

na2co3

1149

C₂O₄^--

oxalate anion

c2o4

1150

C₂H₃NO₃

Oxamic acid

oxamic

1151

C₄H₄O₂

2(5H)-Furanone

furanone

1152

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1153

C₂H₄N₂O₂

Oxalamide

oxalamide

1154

C₂H₄CO₃

Ethylene carbonate

etco3

1155

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1156

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1157

C₄H₅NO

3-Methylisoxazole

isox3m

1158

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1159

C₄H₅NS

4-Methylthiazole

c693958

1160

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1161

C₅H₆O

2-methylfuran

furan2m

1162

C₅H₆O

3-Methylfuran

furan3m

1163

C₅H₆S

Thiophene, 2-methyl-

c554143

1164

C₅H₆S

Thiophene, 3-methyl-

c616444

1165

C₄H₆O₂

2,3-Butanedione

c431038

1166

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1167

C₄H₆O₂

Crotonic Acid

crot

1168

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1169

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1170

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1171

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1172

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1173

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1174

C₄H₆OS

Vinyl sulfoxide

c1115157

1175

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1176

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1177

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1178

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1179

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1180

C₄H₇NO

2-Pyrrolidinone

c616455

1181

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1182

C₄H₇NO

Methacrylamide

c79390

1183

C₄H₇NO

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

c1120645

1184

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1185

C₃H₇ONO

Propyl nitrite

prono

1186

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1187

CH₃CH(NH₂)COOH

Alanine

alanine

1188

CH₃NHCH₂COOH

Sarcosine

sarcosine

1189

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1190

NH₂COOC₂H₅

Urethane

urethane

1191

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1192

C₅H₈O

Cyclopentanone

c120923

1193

C₅H₈O

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

c1487156

1194

C₅H₈O

Methyl cyclopropyl ketone

c765435

1195

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1196

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1197

C₄H₈O₂

1,3-Dioxane

dioxan13

1198

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1199

C₄H₈O₂

1,4-Dioxane

dioxan14

1200

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1201

C₄H₈OS

s-Ethyl thioacetate

c625605

1202

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1203

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1204

C₄H₉NO

Butanamide

c541355

1205

C₄H₉NO

Propanamide, 2-methyl-

c563837

1206

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1207

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1208

C₅H₁₀O

2-methylbutyraldehyde

2meba

1209

C₅H₁₀O

2-Pentanone

mpk

1210

C₅H₁₀O

Cyclopentanol

c96413

1211

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1212

C₅H₁₀O

Pentanal

pal

1213

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1214

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1215

C₅H₁₀S

Cyclopentanethiol

c1679078

1216

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1217

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1218

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1219

C₄H₁₀O₂

1,3-Butanediol

budiol13

1220

C₄H₁₀O₂

1,4-Butanediol

budiol14

1221

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1222

C₄H₁₀OS

Diethyl sulfoxide

c70291

1223

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1224

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1225

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1226

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1227

C₅H₁₂O

1-Pentanol

pentanol1

1228

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1229

C₅H₁₂O

2-Pentanol

peol2

1230

C₅H₁₂O

3-Pentanol

pentan3ol

1231

C₅H₁₂O

Butane, 1-methoxy-

meobu

1232

C₅H₁₂O

Propane, 1-ethoxy-

proet

1233

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1234

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1235

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1236

C₅H₁₂S

1-Pentanethiol

c110667

1237

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1238

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1239

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1240

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1241

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1242

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1243

C₅H₁₂S

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

c6163640

1244

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1245

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1246

B₂F₄

Diboron tetrafluoride

b2f4

1247

B₂Cl₄

Diboron tetrachloride

b2cl4

1248

C₂F₄

Tetrafluoroethylene

c2f4

1249

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1250

C₂FCl₃

fluorotrichloroethene

c2fcl3

1251

C₂Cl₄

Tetrachloroethylene

c2cl4

1252

CF₃OF

Trifluoromethylhypofluorite

cf3of

1253

AsF₅

Arsenic pentafluoride

asf5

1254

PCl₅

Phosphorus pentachloride

pcl5

1255

SF₅

Sulfur pentafluoride

sf5

1256

SbCl₅

Antimony pentachloride

sbcl5

1257

BrF₅

bromine pentafluoride

brf5

1258

ClF₅

chlorinepentafluoride

clf5

1259

IF₅

pentafluoroiodine

if5

1260

CF₃CHO

trifluoroacetaldehyde

cf3cho

1261

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1262

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1263

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1264

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1265

CF₃COOH

trifluoroacetic acid

cf3cooh

1266

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1267

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1268

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1269

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1270

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1271

C₄H₈Cl₂

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

c2211678

1272

C₄H₈Cl₂

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

c4028562

1273

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1274

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1275

C₆H₅CH₂

benzyl radical

benzyl

1276

C₆H₅CH₃

toluene

1277

C₇H₈

cycloheptatriene

cht

1278

C₇H₈

Norbornadiene

norbor

1279

C₇H₈

Quadricyclane

qucy

1280

C₇H₁₂

Norbornane

nor

1281

C₇H₁₄

cycloheptane

c7h14

1282

C₇H₁₆

2-methylhexane

2mhex

1283

C₇H₁₆

3-methylhexane

hex3m

1284

C₇H₁₆

heptane

1285

C₆H₇N

2-Methylpyridine

1286

C₆H₅NH₂

aniline

1287

C₆H₁₃N

2-Methylpiperidine

pip2m

1288

C₆H₁₃N

cyclohexanamine

cham

1289

C₆H₁₅N

triethylamine

tea

1290

N₂O₅

Dinitrogen pentoxide

n2o5

1291

C₄H₂O₃

Maleic Anhydride

malan

1292

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1293

C₆H₅O

phenoxy radical

phenoxy

1294

C₅H₅NO

2(1H)-Pyridinone

c72762006

1295

C₅H₅NO

2(3H)-Pyridinone

c9000048

1296

C₅H₅NO

2(5H)-Pyridinone

c9000037

1297

C₅H₅NO

2-Pyridinol

c109104

1298

C₅H₅NO

3(2H)-Pyridinone

c9000004

1299

C₅H₅NO

3(4H)-Pyridinone

c9000026

1300

C₅H₅NO

3(6H)-Pyridinone

c9000015

1301

C₅H₅NO

3-Pyridinol

c109002

1302

C₅H₅NO

4(1H)-Pryidinone

c9000060

1303

C₅H₅NO

4(3H)-Pryidinone

c9000059

1304

C₅H₅NO

4-Pyridinol

c626642

1305

C₆H₅OH

phenol

1306

C₆H₆O

2,4-Cyclohexadienone

c24599573

1307

C₆H₆O

2,5-Cyclohexadienone

c5664335

1308

C₆H₅SH

Benzenethiol

phsh

1309

HO₂CCHNH₂CH₂OH

Serine

serine

1310

C₅H₈O₂

Acetylacetone

acac

1311

C₄H₈O₂S

Sulfolane

sulfolane

1312

CH(C₂H₃)₃

trivinyl methane

tvm

1313

C₆H₁₀O

cyclohexanone

chexo

1314

C₆H₁₂O

hexanal

c6h12o

1315

C₃H₇OC₃H₇

di-n-propyl ether

propr

1316

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1317

PF₆^-

Hexafluorophosphate ion

pf6-

1318

SeF₆

Selenium hexafluoride

sef6

1319

SF₅Cl

sulfur chloropentafluoride

sf5cl

1320

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1321

CF₃CHCl₂

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

cf3chcl2

1322

CHCl₂CClF₂

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

chcl2cclf2

1323

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1324

C₆H₅F

Fluorobenzene

bzf

1325

C₆H₅Cl

chlorobenzene

bzcl

1326

C₆H₅Br

bromobenzene

bzbr

1327

C₈H₆

Calicene

calicene

1328

C₆H₅CCH

phenylacetylene

phac

1329

C₈H₆

benzocyclobutadiene

bcbd

1330

C₈H₆

Pentalene

pentalene

1331

C₆H₅CHCH₂

Styrene

styrene

1332

C₈H₈

cyclooctatetraene

cot

1333

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1334

CH₃C₆H₄CH₃

meta-xylene

mxylene

1335

CH₃C₆H₄CH₃

paraxylene

pxylene

1336

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1337

C₈H₁₆

cyclooctane

cyclooct

1338

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1339

C₈H₁₈

Octane

c8h18

1340

C₆H₅CN

phenyl cyanide

phcn

1341

C₆H₁₂N₂

Triethylenediamine

ted

1342

C₄O₄^--

squarate dianion

c4o4--

1343

S₈

Octasulfur

1344

C₆H₄O₂

parabenzoquinone

pbq

1345

C₄H₄N₂O₂

Uracil

uracil

1346

C₆H₅OCH₃

Anisole

anisole

1347

C₅H₉NO₂

Proline

proline

1348

C₆H₁₂O₂

Methyl pivalate

c598981

1349

C₆H₁₂O₂

Hexanoic acid

hexa

1350

C₄F₄

tetrafluorcyclobutadiene

c4f4

1351

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1352

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1353

CF₂ClCF₂Cl

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

cf2clcf2cl

1354

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1355

CF₂ClCFCl₂

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

cf2clcfcl2

1356

CF₃CCl₃

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

cf3ccl3

1357

C₂F₆

hexafluoroethane

c2f6

1358

IF₇

Iodine heptafluoride

if7

1359

C₆H₄F₂

metadifluorobenzene

mdfb

1360

C₆H₄F₂

orthodifluorobenzene

odfb

1361

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1362

C₉H₈

Indene

indene

1363

C₉H₈

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

snt

1364

C₉H₁₂

n-propyl benzene

prbz

1365

C₉H₂₀

Nonane

nonane

1366

C(CN)₄

tetracyanomethane

c5n4

1367

C₅H₄N₄

purine

1368

C₈H₇N

Indole

indole

1369

C₃H₃N₃O₃

cyanuric acid

cyanuric

1370

C₆H₅NO₂

Nitrobenzene

c6h5no2

1371

C₆H₅COOH

benzoic acid

benzo

1372

CH₃COC₆H₅

acetophenone

acph

1373

C₃Cl₃N₃

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

c3cl3n3

1374

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1375

C₁₀H₈

Azulene

azu

1376

C₁₀H₁₆

adamantane

1377

C₆N₄

Tetracyanoethylene

tcne

1378

C₆N₄^-

tetracyanoethylene anion

tcne-

1379

C₁₀H₂₂

Decane

decane

1380

C₄F₆

perfluorobutadiene

c4f6

1381

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1382

C₃F₈

perfluoropropane

c3f8

1383

Fe(CO)₅

Iron pentacarbonyl

ipc

1384

Fe(C₅H₅)₂

ferrocene

fecp2

1385

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1386

C₁₂H₈

Acenaphthylene

acenaph

1387

C₁₂H₁₀

biphenyl

1388

C₁₂H₁₀

Heptalene

heptalene

1389

C₆H₁₂O₆

Inositol

inositol

1390

C₆F₆

hexafluorobenzene

c6f6

1391

C₁₄H₁₀

Anthracene

anth

1392

C₁₄H₁₀

Phenanthrene

phenanthrene

1393

C₁₂H₁₀N₂

azobenzene

1394

C₁₆H₁₀

Pyrene

pyrene

1395

C₁₈H₁₂

Tetracene

tetracene

1396

C₂₄H₁₂

Coronene

coronene

1397

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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