CCCBDB List of Species with completed calculations

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List of which calculations are completed at TPSSh /aug-cc-pVQZ

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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	GaH	Gallium monohydride	¹Σ	C_∞v
23	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
24	BH₃⁺	boron trihydride cation	²B₂	C_2v
25	BH₃⁺	boron trihydride cation		C_2v
26	AlH₃^-	aluminum trihydride anion		C_3v
27	BH₄	borohydride	²B₂	C_2v
28	BH₄^-	borohydride anion	¹A₁	T_d
29	C	Carbon atom	³P₀	K_h
30	Si^-	Silicon atom anion	⁴S	K_h
31	Ge	Germanium atom	³P	K_h
32	Ge^-	Germanium anion	⁴S	K_h
33	Ge⁺	Germanium cation	²P	K_h
34	CH	Methylidyne	²Π_1/2	C_∞v
35	SiH	Silylidyne	²Π	C_∞v
36	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
37	GeH	germylidene	²Π	C_∞v
38	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
39	CH₂^-	methylene anion	²B₁	C_2v
40	GeH₂	germylene	¹A₁	C_2v
41	CH₃	Methyl radical	²A₁	D_3h
42	SiH₃	Silyl radical	²A₁	C_3v
43	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
44	GeH₃	Germyl radical	²A₁	C_3v
45	GeH₃⁺	germyl cation	¹A₁^'	D_3h
46	CH₄	Methane	¹A₁	T_d
47	SiH₂D₂	silane-d2
48	SiH₄	Silane	¹A₁	T_d
49	GeH₄	Germane	¹A₁	T_d
50	SiH₅⁺	Silane, protonated
51	N	Nitrogen atom	⁴S	K_h
52	P	Phosphorus atom	⁴S	K_h
53	V⁺	Vanadium atom cation	⁵D	K_h
54	As	Arsenic atomic	⁴S	K_h
55	As^-	Arsenic anion	³P	K_h
56	As⁺	Arsenic cation	³P	K_h
57	PH	phosphorus monohydride	³Σ^-	C_∞v
58	AsH	Arsenic monohydride	³Σ	C_∞v
59	NH₂	Amino radical	²B₁	C_2v
60	NH₂⁺	Amino cation	³B₁	C_2v
61	NH₂⁺	Amino cation	¹A₁	C_2v
62	NH₃	Ammonia	¹A₁	C_3v
63	PH₃	Phosphine	¹A₁	C_3v
64	PH₃⁺	Phosphine cation	²A₁	C_3v
65	AsH₃	Arsine	¹A₁	C_3v
66	AsH₃⁺	Arsine cation	²A₁	C_3v
67	AsH₄⁺	Arsonium
68	NH₄	Ammonium radical
69	NH₄⁺	ammonium cation	¹A₁	T_d
70	PH₄	Phosphoranyl radical
71	PH₄⁺	phosphonium cation
72	O	Oxygen atom	³S	K_h
73	S	Sulfur atom	³P	K_h
74	S	Sulfur atom
75	S^-	Sulfur atom anion	²P	K_h
76	S⁺	Sulfur atom cation	⁴S	K_h
77	Se	Selenium atom	³P	K_h
78	Se^-	Selenium atom anion	²P	K_h
79	Se⁺	Selenium atom cation	⁴S	K_h
80	OH	Hydroxyl radical	²Π	C_∞v
81	OH^-	hydroxide anion	¹Σ	C_∞v
82	OH⁺	hydoxyl cation	³Σ	C_∞v
83	HS^-	mercapto anion	¹Σ	C_∞v
84	HS⁺	sulfur monohydride cation	³Σ	C_∞v
85	CrH	Chromium hydride	⁶Σ	C_∞v
86	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
87	HSe	Selenium monohydride	²Π	C_∞v
88	HSe^-	selenium monohydride anion	¹Σ	C_∞v
89	HSe⁺	selenium monohydride cation	³Σ	C_∞v
90	H₂O	Water	¹A₁	C_2v
91	H₂O^-	water anion	²A₁	C_2v
92	H₂O^-	water anion	²A^'	C_s
93	H₂O⁺	water cation	²B₁	C_2v
94	HDO	Water-d1	¹A₁	C_2v
95	H₂S	Hydrogen sulfide	¹A₁	C_2v
96	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
97	H₂Se	Hydrogen selenide	¹A₁	C_2v
98	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
99	H₃O⁺	hydronium cation	¹A₁	C_3v
100	H₃S⁺	Sulfonium cation	¹A₁	C_3v
101	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
102	F	Fluorine atom	²P	K_h
103	F^-	Fluorine atom anion	¹S	K_h
104	F⁺	Fluorine atom cation	³S	K_h
105	F⁺	Fluorine atom cation	¹D	K_h
106	Cl	Chlorine atom	²P	K_h
107	Cl^-	Chlorine atom anion	¹S	K_h
108	Cl⁺	Chlorine atom cation	³P	K_h
109	Cl⁺	Chlorine atom cation	¹D	K_h
110	Br	Bromine atom	²P	K_h
111	Br^-	Bromine atom anion	¹S	K_h
112	Br⁺	Bromine atom cation	³P	K_h
113	HF	Hydrogen fluoride	¹Σ	C_∞v
114	HF^-	hydrogen fluoride anion	²Σ	C_∞v
115	HF⁺	hydrogen fluoride cation	²Π	C_∞v
116	HCl	Hydrogen chloride	¹Σ	C_∞v
117	HCl^-	hydrogen chloride anion	²Σ	C_∞v
118	HCl⁺	hydrogen chloride cation	²Π	C_∞v
119	HBr	hydrogen bromide	¹Σ	C_∞v
120	HBr^-	hydrogen bromide anion	²Σ	C_∞v
121	HBr⁺	hydrogen bromide cation	²Π	C_∞v
122	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
123	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
124	Ne	Neon atom
125	Kr	Krypton atom	¹S	K_h
126	Kr⁺	Krypton cation	²P	K_h
127	HeLi⁺	Helium Lithium cation
128	ArH⁺	Argon hydride cation	¹Σ	C_∞v
129	KrH⁺	Protonated Krypton	¹Σ	C_∞v
130	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
131	NaLi	lithium sodium	¹Σ	C_∞v
132	Na₂	Sodium diatomic	¹Σ_g	D_∞h
133	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
134	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
135	LiAl	Lithium Aluminum
136	NaAl	Sodium aluminum	¹Σ	C_∞v
137	BGa	Boron Gallium	³Σ	C_∞v
138	AlGa	Aluminum Gallium	³Σ	C_∞v
139	AlGa	Aluminum Gallium	¹Σ	C_∞v
140	HBBH	Diborane(2)	³Σ_G	D_∞h
141	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
142	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
143	B₂H₆	Diborane	¹A_g	D_2h
144	B₂H₆⁺	Diborane cation
145	BSi	Boron silicide	⁴Σ	C_∞v
146	BSi	Boron silicide	²Σ	C_∞v
147	GeC	Germanium monocarbide	¹Σ	C_∞v
148	SiGe	Silicon Germanium
149	C₂H	Ethynyl radical	²Σ	C_∞v
150	C₂H^-	Ethynyl anion	¹Σ	C_∞v
151	C₂H₂	Acetylene	¹Σ_g	D_∞h
152	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
153	C₂H₂⁺	acetylene cation
154	H₂CC^-	vinylidene anion
155	Si₂H₂	disilyne
156	Si₂H₂	disilyne
157	Si₂H₂	disilyne
158	Si₂H₂	disilyne
159	CH₃Li	methyl lithium	¹A₁	C_3v
160	CH₂BH	methyleneborane	¹A₁	C_2v
161	C₂H₃	vinyl	²A^'	C_s
162	C₂H₃^-	vinyl anion	¹A^'	C_s
163	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
164	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
165	C₂H₄	Ethylene	¹A_g	D_2h
166	C₂H₄⁺	Ethylene cation	²B₃	D₂
167	Si₂H₄	Disilene
168	Si₂H₄	Disilene
169	Si₂H₄	Disilene
170	CH₃BH₂	methylborane	¹A^'	C_s
171	C₂H₅	Ethyl radical	²A^'	C_s
172	C₂H₆	Ethane	¹A_1g	D_3d
173	Si₂H₆	disilane	¹E_u	D_3d
174	LiN	Lithium Nitride	³Σ	C_∞v
175	LiP	Lithium monophosphide
176	LiP	Lithium monophosphide
177	MgN	Magnesium Nitride
178	MgN	Magnesium Nitride
179	BP	Boron monophosphide	³Π	C_∞v
180	BP	Boron monophosphide	¹Σ	C_∞v
181	GaP	Gallium monophosphide	³Σ	C_∞v
182	GaP	Gallium monophosphide	¹Σ	C_∞v
183	GaAs	Gallium arsenide	³Π
184	GaAs	Gallium arsenide	¹Σ
185	CN	Cyano radical	²Σ	C_∞v
186	SiP	Silicon monophosphide	²Π	C_∞v
187	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
188	N₂	Nitrogen diatomic
189	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
190	PN	Phosphorus mononitride	¹Σ	C_∞v
191	HCN	Hydrogen cyanide	¹Σ	C_∞v
192	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
193	HNC⁺	hydrogen isocyanide cation
194	HCP⁺	Phosphaethyne cation
195	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
196	LiNH₂	lithium amide
197	HBNH	Boranimine	¹Σ	C_∞v
198	H₂NN	Isodiazene
199	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
200	CH₂NH	Methanimine	¹A^'	C_s
201	CH₂NH⁺	Methanimine cation
202	CHNH₂	aminomethylene
203	CHNH₂⁺	Aminocarbene cation
204	BH₂NH₂	Boranamine
205	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
206	N₂H₄	Hydrazine	¹A	C₂
207	CH₃NH₂	methyl amine	¹A^'	C_s
208	SiH₃NH₂	Silane, amino
209	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
210	BH₃PH₃	borane phosphine
211	BH₃NH₃	borane ammonia	¹A₁	C_3v
212	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
213	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
214	N₂H₇⁺	ammonia ammonium dimer
215	LiSe	Lithium monoselenide
216	BO	boron monoxide	²Σ	C_∞v
217	GaO	Gallium monoxide	²Σ	C_∞v
218	GaS	Gallium monosulfide
219	CO	Carbon monoxide	¹Σ	C_∞v
220	CO^-	carbon monoxide anion	²Π	C_∞v
221	CO⁺	carbon monoxide cation	²Σ	C_∞v
222	SiO	Silicon monoxide	¹Σ	C_∞v
223	SiS	silicon monosulfide	¹Σ	C_∞v
224	CSe	Carbon monoselenide	¹Σ	C_∞v
225	GeO	Germanium monoxide	¹Σ	C_∞v
226	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
227	GeS	Germanium monosulfide	¹Σ	C_∞v
228	SiSe	Silicon Monoselenide
229	SiSe⁺	Silicon Monoselenide cation
230	GeSe	Germanium monoselenide
231	NO	Nitric oxide	²Π	C_∞v
232	NO^-	nitric oxide anion	³Σ	C_∞v
233	NO⁺	nitric oxide cation	¹Σ	C_∞v
234	NS	Mononitrogen monosulfide	²Π	C_∞v
235	PO	Phosphorus monoxide	²Π	C_∞v
236	PS	phosphorus sulfide	²Σ	C_∞v
237	NSe	Nitrogen monoselenide	²Π	C_∞v
238	AsS	Arsenic monosulfide	²Π	C_∞v
239	PSe	Phosphorus monoselenide	²Π	C_∞v
240	AsSe	Arsenic monoselenide	²Π	C_∞v
241	O₂	Oxygen diatomic	³Σ_g	D_∞h
242	O₂^-	oxygen diatomic anion	²Π	D_∞h
243	O₂^--	dioxygen dianion
244	SO	Sulfur monoxide	³Σ	C_∞v
245	SO	Sulfur monoxide	¹Σ	C_∞v
246	SO⁺	sulfur monoxide cation	²Π	C_∞v
247	S₂	Sulfur diatomic	³Σ_g	D_∞h
248	SeO	Selenium monoxide	³Σ	C_∞v
249	Se₂	Selenium diatomic	³Σ_g	D_∞h
250	LiOH	lithium hydroxide	¹Σ	C_∞v
251	BeOH	beryllium monohydroxide	²A^'	C_s
252	HBO	Boron hydride oxide	¹Σ	C_∞v
253	HBS	hydrogen boron sulfide	¹Σ	C_∞v
254	COH	Hydroxymethylidyne
255	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
256	HCO	Formyl radical	²A^'	C_s
257	HCO^-	formyl anion	¹A^'	C_s
258	HCO⁺	Formyl cation	¹Σ	C_∞v
259	HNO	Nitrosyl hydride	¹A^'	C_s
260	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
261	NOH	Hydroxyimidogen	³A^"	C_s
262	NOH⁺	O-protonated nitric oxide	²A^'	C_s
263	HO₂⁺	Hydroperoxy cation	³A^"	C_s
264	HSO⁺	Sulfur Monoxide, S-protonated
265	SOH	Sulfur Hydroxide
266	SOH⁺	Sulfur Monoxide, protonated
267	H₂CO	Formaldehyde	¹A₁	C_2v
268	H₂CO^-	formaldehyde anion	²A^'	C_s
269	H₂CO^-	formaldehyde anion
270	H₂CO⁺	formaldehyde cation	²B₂	C_2v
271	H₂CS	Thioformaldehyde	¹A₁	C_2v
272	H₂CS^-	thioformaldehyde anion
273	H₂CS^-	thioformaldehyde anion
274	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
275	H₂CSe	Selenoformaldehyde
276	H₂O₂	Hydrogen peroxide	¹A	C₂
277	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
278	H₂OO	water oxide
279	HOSH	hydrogen thioperoxide
280	H₂S₂	Disulfane	¹A	C₂
281	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
282	H₂Se₂	hydrogen diselenide
283	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
284	CH₃O^-	methoxy anion	¹A₁	C_3v
285	CH₃O⁺	Methoxy cation	³A₁	C_3v
286	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
287	NH₂OH	hydroxylamine	¹A^'	C_s
288	NH₂OH⁺	Hydroxylamine cation
289	NH₂SH	Thiohydroxylamine
290	CH₃OH	Methyl alcohol	¹A^'	C_s
291	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
292	CH₃SH	Methanethiol	¹A^'	C_s
293	CH₃SH⁺	Methanethiol cation	²A^"	C_s
294	SiH₃OH	silanol
295	NH₂OH₂⁺	protonated hydroxylamine
296	NH₃OH⁺	N-protonated hydroxylamine
297	H₂OH₂O	water dimer	¹A^'	C_s
298	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
299	LiF	lithium fluoride	¹Σ	C_∞v
300	LiCl	lithium chloride	¹Σ	C_∞v
301	NaF⁺	sodium fluoride cation	²Σ	C_∞v
302	LiBr	Lithium Bromide	¹Σ	C_∞v
303	LiF⁺	lithium fluoride cation	²Π	C_∞v
304	ZnF	Zinc monofluoride	²Σ	C_∞v
305	BF	Boron monofluoride	¹Σ	C_∞v
306	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
307	GaF	Gallium monofluoride	¹Σ	C_∞v
308	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
309	AlBr	Aluminum monobromide
310	GaCl	Gallium monochloride	¹Σ_G	C_∞v
311	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
312	GaBr	Gallium monobromide
313	CF	Fluoromethylidyne	²Π	C_∞v
314	SiF	silicon monofluoride	²Π	C_∞v
315	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
316	SiCl	Clorosilylidyne	²Π	C_∞v
317	CBr	Carbon monobromide	²Π	C_∞v
318	GeF	Germanium monofluoride	²Π	C_∞v
319	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
320	GeCl	Germanium monochloride	²Π	C_∞v
321	GeCl⁺	Germanium monochloride cation
322	SiBr	Silicon monobromide	²Π	C_∞v
323	SiBr⁺	Silicon monobromide cation
324	NCl	nitrogen monochloride	³Σ	C_∞v
325	AsCl	Arsenic monochloride	³Σ	C_∞v
326	PBr	Phosphorus monobromide
327	ClO	Monochlorine monoxide	²Π	C_∞v
328	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
329	SF	Monosulfur monofluoride	²Π	C_∞v
330	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
331	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
332	BrO	Bromine monoxide	²Π	C_∞v
333	BrO⁺	Bromine monoxide cation
334	SBr	Sulfur monobromide radical
335	SBr⁺	Sulfur monobromide cation
336	SeCl	Selenium monochloride	²Π	C_∞v
337	SeBr	Selenium monobromide
338	BrCl	Bromine monochloride	¹Σ	C_∞v
339	F₂	Fluorine diatomic	¹Σ_g	D_∞h
340	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
341	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
342	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
343	ClF⁺	clorine monofluoride cation	²Π	C_∞v
344	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
345	BrF	Bromine monofluoride	¹Σ	C_∞v
346	Br₂	Bromine diatomic	¹Σ_g	D_∞h
347	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
348	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
349	HCF	Fluoromethylene	¹A^'	C_s
350	HCF	Fluoromethylene	³A^"	C_s
351	HSiF	fluorosilylene
352	HSiCl	Chlorosilylene
353	HSiBr	monobromosilylene
354	HOF	Hypofluorous acid	¹A^'	C_s
355	HOCl	hypochlorous acid	¹A^'	C_s
356	HOCl⁺	hypochlorous acid cation
357	F₂H⁺	Fluorine, protonated	¹A^'	C_s
358	ClFH⁺	Chlorine fluoride, F-protonated
359	FClH⁺	Chlorine fluoride, Cl-protonated
360	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
361	CH₂Br	bromomethyl radical
362	CH₂F	fluoromethyl radical	²A	C_s
363	CH₂F⁺	fluoromethyl cation
364	CH₂Cl⁺	chloromethyl cation
365	CH₂Cl	chloromethyl radical	²A^'	C_s
366	CH₂Cl	chloromethyl radical	²B₁	C_2v
367	NH₂Cl	chloramine	¹A^'	C_s
368	CH₃F⁺	methyl fluoride cation
369	CH₃F	Methyl fluoride	¹A₁	C_3v
370	CH₃Cl	Methyl chloride	¹A₁	C_3v
371	CH₃Cl⁺	Methyl chloride cation
372	SiH₃F	monofluorosilane	¹A₁	C_3v
373	SiH₃Cl	chlorosilane	¹A₁	C₁
374	CH₃Br	methyl bromide	¹A₁	C_3v
375	GeH₃F	monofluorogermane
376	GeH₃Cl	monochlorogermane
377	NH₃Cl⁺	protonated monochloroammonia
378	CH₃ClH⁺	methyl chloride, protonated
379	NH₄Cl	Ammonium chloride
380	LiNe⁺	Lithium Neon cation
381	Ar₂	Argon diatomic	¹S_g	D_∞h
382	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
383	C₃	carbon trimer	¹Σ_g	D_∞h
384	C₃	carbon trimer	¹A₁	C_2v
385	SiC₂	Silicon dicarbide
386	C₃H₄	cyclopropene	¹A₁	C_2v
387	CH₂CCH₂	allene	¹A₁	D_2d
388	CH₃CCH	propyne	¹A^'	C_3v
389	C₃H₆	Cyclopropane	¹A₁^'	D_3h
390	CH₂CHCH₃	Propene	¹A^'	C_s
391	C₃H₇	n-Propyl radical	²A^"	C₁
392	C₃H₇⁺	cyclopropane, protonated
393	CH₃CHCH₃	Isopropyl radical	²A	C₂
394	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
395	C₃H₈	Propane	¹A₁	C_2v
396	Si₃H₈	trisilane
397	LiCN	lithium cyanide	¹Σ	C*V LiCN
398	ZnCN	Zinc monocyanide	²Σ	C_∞v
399	ZnNC	Zinc isocyanide	²Σ	C_∞v
400	AlCN	Aluminum monocyanide
401	AlNC	Aluminum isocyanide
402	CNN	Diazocarbene
403	N₃	azide radical	²Π_g	D_∞h
404	N₃⁺	azide cation	³Σ	C_∞v
405	HN₃	hydrogen azide	¹A^'	C_s
406	HN₃⁺	Hydrazoic acid cation
407	HNCNH	diiminomethane	¹A	C₂
408	HNNNH⁺	1,2-Triazadienium
409	NH₂NN⁺	hydrazoic acid, protonated
410	CH₃CN	Acetonitrile	¹A₁	C_3v
411	HCNCH₂⁺	2H-Azirine cation
412	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
413	NH₂CNH⁺	cyanamide, cn protonated
414	NH₃CN⁺	cyanamide, amine protonated
415	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
416	CH₃CH₂NH₂	Ethylamine
417	Li₂O	dilithium oxide	¹Σ_g	D_∞h
418	Na₂O	disodium monoxide	¹Σ_g	Linear
419	Na₂O	disodium monoxide	¹A₁	C_2v
420	Na₂S	Sodium sulfide
421	Na₂S	Sodium sulfide
422	LiO₂	Lithium dioxide
423	NaO₂	Sodium superoxide
424	NCO	isocyanato radical	²Π	C_∞v
425	N₂O	Nitrous oxide	¹Σ	C_∞v
426	CO₂	Carbon dioxide	¹Σ_g	D_∞h
427	OCS	Carbonyl sulfide	¹Σ	C_∞v
428	CS₂	Carbon disulfide	¹Σ_g	D_∞h
429	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
430	OCSe	Carbonyl selenide	¹Σ	C_∞v
431	SCSe	Carbon sulfide selenide
432	NO₂	Nitrogen dioxide	²A₁	C_2v
433	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
434	NSO	sulfinyl amidogen
435	SNO	Nitrogen oxide sulfide
436	O₃	Ozone	¹A₁	C_s
437	SO₂	Sulfur dioxide	¹A₁	C_2v
438	SSO	Disulfur monoxide	¹A^'	C_s
439	S₃	Sulfur trimer	¹A₁	C_2v
440	S₃	Sulfur trimer
441	SeO₂	Selenium dioxide	¹A₁	C_2v
442	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
443	HCCO	ketenyl radical	²Π	C_∞v
444	HCCO	ketenyl radical	²A^"	C_s
445	HCNO	fulminic acid	¹Σ	C_∞v
446	HOCO	Hydrocarboxyl radical	¹A^'	cis
447	HOCO	Hydrocarboxyl radical	¹A^'	trans
448	O₃H⁺	protonated ozone	¹A^'	C_s
449	O₃H⁺	protonated ozone
450	C₂H₂O	Oxirene	¹A₁	C_2v
451	CH₂CO	Ketene	¹A₁	C_2v
452	CH₂CS	Thioketene
453	Be(OH)₂	Beryllium hydroxide
454	H₂COO	Dioxymethyl radical	²A^'	C_s
455	H₂COO⁺	dioxymethyl cation	²A^'	C_s
456	HCOOH	Formic acid	¹A^'	C_s
457	HCOOH	Formic acid
458	BH₃CO	Borane carbonyl	¹A₁	C_3v
459	CH₂COH⁺	ketene, protonated
460	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
461	NHCHSH	Methanimidothioic acid
462	C₂H₄O	Ethylene oxide	¹A₁	C_2v
463	C₂H₄O⁺	ethylene oxide cation
464	CH₃CHO	Acetaldehyde	¹A^'	C_s
465	CH₃CHO⁺	acetaldehyde cation
466	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
467	C₂H₄S	Thiirane	¹A₁	C_2v
468	CH₂CHSH	Ethenethiol
469	NH₂CHOH⁺	Formamide, O-protonated
470	CH₃SSH	Hydrogen methyl disulfide
471	HSCH₂SH	Methanedithiol
472	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
473	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
474	CH₃CH₂OH	Ethanol	¹A^'	C_s
475	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
476	CH₃CH₂SH	ethanethiol	¹A^'	C_s
477	CH₃CH₂SH	ethanethiol	¹A	C₁
478	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
479	CH₃SCH₃⁺	dimethyl sulfide cation
480	CNF	iso cyanogen fluoride	¹Σ	C_∞v
481	BrCN	Cyanogen bromide	¹Σ	C_∞v
482	FBO	Boron monofluoride monoxide
483	BeBr₂	Beryllium bromide
484	BF₂	Boron difluoride radical	²A₁	C_2v
485	FNO	Nitrosyl fluoride	¹A^'	C_s
486	ClNO	Nitrosyl chloride	¹A^'	C_s
487	FNS	Thionitrosyl fluoride	¹A^'	C_s
488	FSN	Thiazyl fluoride	¹A^'	C_s
489	OPCl	Phosphorus oxychloride
490	CF₂	Difluoromethylene	¹A₁	D_∞h
491	CFCl	chlorofluoromethylene	¹A^'	C_s
492	SiF₂	Silicon difluoride	¹A₁	C_2v
493	GeCl₂	Germanium dichloride	¹A₁	C_2v
494	FOO⁺	Fluorine dioxide cation
495	OClO	Chlorine dioxide	²B₁	D_∞h
496	OClO^-	Chlorine dioxide anion	¹A^'	C_s
497	ClSO	Sulfur chloride oxide	²A^"	C_s
498	BrOO	Bromine dioxide
499	OBrO	Bromine dioxide radical	²B₁	C_2v
500	PF₂	Phosphorus difluoride

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

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃^-

aluminum trihydride anion

C_3v

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride 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

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

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

H₂O⁺

water cation

²B₁

C_2v

HDO

Water-d1

¹A₁

C_2v

H₂S

Hydrogen sulfide

¹A₁

C_2v

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

H₂Se

Hydrogen selenide

¹A₁

C_2v

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

H₃O⁺

hydronium cation

¹A₁

C_3v

100

H₃S⁺

Sulfonium cation

¹A₁

C_3v

101

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

102

Fluorine atom

²P

K_h

103

F^-

Fluorine atom anion

¹S

K_h

104

F⁺

Fluorine atom cation

³S

K_h

105

F⁺

Fluorine atom cation

¹D

K_h

106

Chlorine atom

²P

K_h

107

Cl^-

Chlorine atom anion

¹S

K_h

108

Cl⁺

Chlorine atom cation

³P

K_h

109

Cl⁺

Chlorine atom cation

¹D

K_h

110

Bromine atom

²P

K_h

111

Br^-

Bromine atom anion

¹S

K_h

112

Br⁺

Bromine atom cation

³P

K_h

113

Hydrogen fluoride

¹Σ

C_∞v

114

HF^-

hydrogen fluoride anion

²Σ

C_∞v

115

HF⁺

hydrogen fluoride cation

²Π

C_∞v

116

HCl

Hydrogen chloride

¹Σ

C_∞v

117

HCl^-

hydrogen chloride anion

²Σ

C_∞v

118

HCl⁺

hydrogen chloride cation

²Π

C_∞v

119

HBr

hydrogen bromide

¹Σ

C_∞v

120

HBr^-

hydrogen bromide anion

²Σ

C_∞v

121

HBr⁺

hydrogen bromide cation

²Π

C_∞v

122

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

123

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

124

Neon atom

125

Krypton atom

¹S

K_h

126

Kr⁺

Krypton cation

²P

K_h

127

HeLi⁺

Helium Lithium cation

128

ArH⁺

Argon hydride cation

¹Σ

C_∞v

129

KrH⁺

Protonated Krypton

¹Σ

C_∞v

130

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

131

NaLi

lithium sodium

¹Σ

C_∞v

132

Na₂

Sodium diatomic

¹Σ_g

D_∞h

133

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

134

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

135

LiAl

Lithium Aluminum

136

NaAl

Sodium aluminum

¹Σ

C_∞v

137

BGa

Boron Gallium

³Σ

C_∞v

138

AlGa

Aluminum Gallium

³Σ

C_∞v

139

AlGa

Aluminum Gallium

¹Σ

C_∞v

140

HBBH

Diborane(2)

³Σ_G

D_∞h

141

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

142

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

143

B₂H₆

Diborane

¹A_g

D_2h

144

B₂H₆⁺

Diborane cation

145

BSi

Boron silicide

⁴Σ

C_∞v

146

BSi

Boron silicide

²Σ

C_∞v

147

GeC

Germanium monocarbide

¹Σ

C_∞v

148

SiGe

Silicon Germanium

149

C₂H

Ethynyl radical

²Σ

C_∞v

150

C₂H^-

Ethynyl anion

¹Σ

C_∞v

151

C₂H₂

Acetylene

¹Σ_g

D_∞h

152

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

153

C₂H₂⁺

acetylene cation

154

H₂CC^-

vinylidene anion

155

Si₂H₂

disilyne

156

Si₂H₂

disilyne

157

Si₂H₂

disilyne

158

Si₂H₂

disilyne

159

CH₃Li

methyl lithium

¹A₁

C_3v

160

CH₂BH

methyleneborane

¹A₁

C_2v

161

C₂H₃

vinyl

²A^'

C_s

162

C₂H₃^-

vinyl anion

¹A^'

C_s

163

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

164

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

165

C₂H₄

Ethylene

¹A_g

D_2h

166

C₂H₄⁺

Ethylene cation

²B₃

D₂

167

Si₂H₄

Disilene

168

Si₂H₄

Disilene

169

Si₂H₄

Disilene

170

CH₃BH₂

methylborane

¹A^'

C_s

171

C₂H₅

Ethyl radical

²A^'

C_s

172

C₂H₆

Ethane

¹A_1g

D_3d

173

Si₂H₆

disilane

¹E_u

D_3d

174

LiN

Lithium Nitride

³Σ

C_∞v

175

LiP

Lithium monophosphide

176

LiP

Lithium monophosphide

177

MgN

Magnesium Nitride

178

MgN

Magnesium Nitride

179

Boron monophosphide

³Π

C_∞v

180

Boron monophosphide

¹Σ

C_∞v

181

GaP

Gallium monophosphide

³Σ

C_∞v

182

GaP

Gallium monophosphide

¹Σ

C_∞v

183

GaAs

Gallium arsenide

³Π

184

GaAs

Gallium arsenide

¹Σ

185

Cyano radical

²Σ

C_∞v

186

SiP

Silicon monophosphide

²Π

C_∞v

187

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

188

N₂

Nitrogen diatomic

189

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

190

Phosphorus mononitride

¹Σ

C_∞v

191

HCN

Hydrogen cyanide

¹Σ

C_∞v

192

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

193

HNC⁺

hydrogen isocyanide cation

194

HCP⁺

Phosphaethyne cation

195

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

196

LiNH₂

lithium amide

197

HBNH

Boranimine

¹Σ

C_∞v

198

H₂NN

Isodiazene

199

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

200

CH₂NH

Methanimine

¹A^'

C_s

201

CH₂NH⁺

Methanimine cation

202

CHNH₂

aminomethylene

203

CHNH₂⁺

Aminocarbene cation

204

BH₂NH₂

Boranamine

205

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

206

N₂H₄

Hydrazine

¹A

C₂

207

CH₃NH₂

methyl amine

¹A^'

C_s

208

SiH₃NH₂

Silane, amino

209

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

210

BH₃PH₃

borane phosphine

211

BH₃NH₃

borane ammonia

¹A₁

C_3v

212

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

213

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

214

N₂H₇⁺

ammonia ammonium dimer

215

LiSe

Lithium monoselenide

216

boron monoxide

²Σ

C_∞v

217

GaO

Gallium monoxide

²Σ

C_∞v

218

GaS

Gallium monosulfide

219

Carbon monoxide

¹Σ

C_∞v

220

CO^-

carbon monoxide anion

²Π

C_∞v

221

CO⁺

carbon monoxide cation

²Σ

C_∞v

222

SiO

Silicon monoxide

¹Σ

C_∞v

223

SiS

silicon monosulfide

¹Σ

C_∞v

224

CSe

Carbon monoselenide

¹Σ

C_∞v

225

GeO

Germanium monoxide

¹Σ

C_∞v

226

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

227

GeS

Germanium monosulfide

¹Σ

C_∞v

228

SiSe

Silicon Monoselenide

229

SiSe⁺

Silicon Monoselenide cation

230

GeSe

Germanium monoselenide

231

Nitric oxide

²Π

C_∞v

232

NO^-

nitric oxide anion

³Σ

C_∞v

233

NO⁺

nitric oxide cation

¹Σ

C_∞v

234

Mononitrogen monosulfide

²Π

C_∞v

235

Phosphorus monoxide

²Π

C_∞v

236

phosphorus sulfide

²Σ

C_∞v

237

NSe

Nitrogen monoselenide

²Π

C_∞v

238

AsS

Arsenic monosulfide

²Π

C_∞v

239

PSe

Phosphorus monoselenide

²Π

C_∞v

240

AsSe

Arsenic monoselenide

²Π

C_∞v

241

O₂

Oxygen diatomic

³Σ_g

D_∞h

242

O₂^-

oxygen diatomic anion

²Π

D_∞h

243

O₂^--

dioxygen dianion

244

Sulfur monoxide

³Σ

C_∞v

245

Sulfur monoxide

¹Σ

C_∞v

246

SO⁺

sulfur monoxide cation

²Π

C_∞v

247

S₂

Sulfur diatomic

³Σ_g

D_∞h

248

SeO

Selenium monoxide

³Σ

C_∞v

249

Se₂

Selenium diatomic

³Σ_g

D_∞h

250

LiOH

lithium hydroxide

¹Σ

C_∞v

251

BeOH

beryllium monohydroxide

²A^'

C_s

252

HBO

Boron hydride oxide

¹Σ

C_∞v

253

HBS

hydrogen boron sulfide

¹Σ

C_∞v

254

COH

Hydroxymethylidyne

255

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

256

HCO

Formyl radical

²A^'

C_s

257

HCO^-

formyl anion

¹A^'

C_s

258

HCO⁺

Formyl cation

¹Σ

C_∞v

259

HNO

Nitrosyl hydride

¹A^'

C_s

260

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

261

NOH

Hydroxyimidogen

³A^"

C_s

262

NOH⁺

O-protonated nitric oxide

²A^'

C_s

263

HO₂⁺

Hydroperoxy cation

³A^"

C_s

264

HSO⁺

Sulfur Monoxide, S-protonated

265

SOH

Sulfur Hydroxide

266

SOH⁺

Sulfur Monoxide, protonated

267

H₂CO

Formaldehyde

¹A₁

C_2v

268

H₂CO^-

formaldehyde anion

²A^'

C_s

269

H₂CO^-

formaldehyde anion

270

H₂CO⁺

formaldehyde cation

²B₂

C_2v

271

H₂CS

Thioformaldehyde

¹A₁

C_2v

272

H₂CS^-

thioformaldehyde anion

273

H₂CS^-

thioformaldehyde anion

274

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

275

H₂CSe

Selenoformaldehyde

276

H₂O₂

Hydrogen peroxide

¹A

C₂

277

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

278

H₂OO

water oxide

279

HOSH

hydrogen thioperoxide

280

H₂S₂

Disulfane

¹A

C₂

281

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

282

H₂Se₂

hydrogen diselenide

283

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

284

CH₃O^-

methoxy anion

¹A₁

C_3v

285

CH₃O⁺

Methoxy cation

³A₁

C_3v

286

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

287

NH₂OH

hydroxylamine

¹A^'

C_s

288

NH₂OH⁺

Hydroxylamine cation

289

NH₂SH

Thiohydroxylamine

290

CH₃OH

Methyl alcohol

¹A^'

C_s

291

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

292

CH₃SH

Methanethiol

¹A^'

C_s

293

CH₃SH⁺

Methanethiol cation

²A^"

C_s

294

SiH₃OH

silanol

295

NH₂OH₂⁺

protonated hydroxylamine

296

NH₃OH⁺

N-protonated hydroxylamine

297

H₂OH₂O

water dimer

¹A^'

C_s

298

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

299

LiF

lithium fluoride

¹Σ

C_∞v

300

LiCl

lithium chloride

¹Σ

C_∞v

301

NaF⁺

sodium fluoride cation

²Σ

C_∞v

302

LiBr

Lithium Bromide

¹Σ

C_∞v

303

LiF⁺

lithium fluoride cation

²Π

C_∞v

304

ZnF

Zinc monofluoride

²Σ

C_∞v

305

Boron monofluoride

¹Σ

C_∞v

306

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

307

GaF

Gallium monofluoride

¹Σ

C_∞v

308

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

309

AlBr

Aluminum monobromide

310

GaCl

Gallium monochloride

¹Σ_G

C_∞v

311

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

312

GaBr

Gallium monobromide

313

Fluoromethylidyne

²Π

C_∞v

314

SiF

silicon monofluoride

²Π

C_∞v

315

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

316

SiCl

Clorosilylidyne

²Π

C_∞v

317

CBr

Carbon monobromide

²Π

C_∞v

318

GeF

Germanium monofluoride

²Π

C_∞v

319

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

320

GeCl

Germanium monochloride

²Π

C_∞v

321

GeCl⁺

Germanium monochloride cation

322

SiBr

Silicon monobromide

²Π

C_∞v

323

SiBr⁺

Silicon monobromide cation

324

NCl

nitrogen monochloride

³Σ

C_∞v

325

AsCl

Arsenic monochloride

³Σ

C_∞v

326

PBr

Phosphorus monobromide

327

ClO

Monochlorine monoxide

²Π

C_∞v

328

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

329

Monosulfur monofluoride

²Π

C_∞v

330

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

331

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

332

BrO

Bromine monoxide

²Π

C_∞v

333

BrO⁺

Bromine monoxide cation

334

SBr

Sulfur monobromide radical

335

SBr⁺

Sulfur monobromide cation

336

SeCl

Selenium monochloride

²Π

C_∞v

337

SeBr

Selenium monobromide

338

BrCl

Bromine monochloride

¹Σ

C_∞v

339

F₂

Fluorine diatomic

¹Σ_g

D_∞h

340

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

341

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

342

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

343

ClF⁺

clorine monofluoride cation

²Π

C_∞v

344

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

345

BrF

Bromine monofluoride

¹Σ

C_∞v

346

Br₂

Bromine diatomic

¹Σ_g

D_∞h

347

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

348

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

349

HCF

Fluoromethylene

¹A^'

C_s

350

HCF

Fluoromethylene

³A^"

C_s

351

HSiF

fluorosilylene

352

HSiCl

Chlorosilylene

353

HSiBr

monobromosilylene

354

HOF

Hypofluorous acid

¹A^'

C_s

355

HOCl

hypochlorous acid

¹A^'

C_s

356

HOCl⁺

hypochlorous acid cation

357

F₂H⁺

Fluorine, protonated

¹A^'

C_s

358

ClFH⁺

Chlorine fluoride, F-protonated

359

FClH⁺

Chlorine fluoride, Cl-protonated

360

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

361

CH₂Br

bromomethyl radical

362

CH₂F

fluoromethyl radical

²A

C_s

363

CH₂F⁺

fluoromethyl cation

364

CH₂Cl⁺

chloromethyl cation

365

CH₂Cl

chloromethyl radical

²A^'

C_s

366

CH₂Cl

chloromethyl radical

²B₁

C_2v

367

NH₂Cl

chloramine

¹A^'

C_s

368

CH₃F⁺

methyl fluoride cation

369

CH₃F

Methyl fluoride

¹A₁

C_3v

370

CH₃Cl

Methyl chloride

¹A₁

C_3v

371

CH₃Cl⁺

Methyl chloride cation

372

SiH₃F

monofluorosilane

¹A₁

C_3v

373

SiH₃Cl

chlorosilane

¹A₁

C₁

374

CH₃Br

methyl bromide

¹A₁

C_3v

375

GeH₃F

monofluorogermane

376

GeH₃Cl

monochlorogermane

377

NH₃Cl⁺

protonated monochloroammonia

378

CH₃ClH⁺

methyl chloride, protonated

379

NH₄Cl

Ammonium chloride

380

LiNe⁺

Lithium Neon cation

381

Ar₂

Argon diatomic

¹S_g

D_∞h

382

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

383

C₃

carbon trimer

¹Σ_g

D_∞h

384

C₃

carbon trimer

¹A₁

C_2v

385

SiC₂

Silicon dicarbide

386

C₃H₄

cyclopropene

¹A₁

C_2v

387

CH₂CCH₂

allene

¹A₁

D_2d

388

CH₃CCH

propyne

¹A^'

C_3v

389

C₃H₆

Cyclopropane

¹A₁^'

D_3h

390

CH₂CHCH₃

Propene

¹A^'

C_s

391

C₃H₇

n-Propyl radical

²A^"

C₁

392

C₃H₇⁺

cyclopropane, protonated

393

CH₃CHCH₃

Isopropyl radical

²A

C₂

394

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

395

C₃H₈

Propane

¹A₁

C_2v

396

Si₃H₈

trisilane

397

LiCN

lithium cyanide

¹Σ

C*V LiCN

398

ZnCN

Zinc monocyanide

²Σ

C_∞v

399

ZnNC

Zinc isocyanide

²Σ

C_∞v

400

AlCN

Aluminum monocyanide

401

AlNC

Aluminum isocyanide

402

CNN

Diazocarbene

403

N₃

azide radical

²Π_g

D_∞h

404

N₃⁺

azide cation

³Σ

C_∞v

405

HN₃

hydrogen azide

¹A^'

C_s

406

HN₃⁺

Hydrazoic acid cation

407

HNCNH

diiminomethane

¹A

C₂

408

HNNNH⁺

1,2-Triazadienium

409

NH₂NN⁺

hydrazoic acid, protonated

410

CH₃CN

Acetonitrile

¹A₁

C_3v

411

HCNCH₂⁺

2H-Azirine cation

412

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

413

NH₂CNH⁺

cyanamide, cn protonated

414

NH₃CN⁺

cyanamide, amine protonated

415

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

416

CH₃CH₂NH₂

Ethylamine

417

Li₂O

dilithium oxide

¹Σ_g

D_∞h

418

Na₂O

disodium monoxide

¹Σ_g

Linear

419

Na₂O

disodium monoxide

¹A₁

C_2v

420

Na₂S

Sodium sulfide

421

Na₂S

Sodium sulfide

422

LiO₂

Lithium dioxide

423

NaO₂

Sodium superoxide

424

NCO

isocyanato radical

²Π

C_∞v

425

N₂O

Nitrous oxide

¹Σ

C_∞v

426

CO₂

Carbon dioxide

¹Σ_g

D_∞h

427

OCS

Carbonyl sulfide

¹Σ

C_∞v

428

CS₂

Carbon disulfide

¹Σ_g

D_∞h

429

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

430

OCSe

Carbonyl selenide

¹Σ

C_∞v

431

SCSe

Carbon sulfide selenide

432

NO₂

Nitrogen dioxide

²A₁

C_2v

433

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

434

NSO

sulfinyl amidogen

435

SNO

Nitrogen oxide sulfide

436

O₃

Ozone

¹A₁

C_s

437

SO₂

Sulfur dioxide

¹A₁

C_2v

438

SSO

Disulfur monoxide

¹A^'

C_s

439

S₃

Sulfur trimer

¹A₁

C_2v

440

S₃

Sulfur trimer

441

SeO₂

Selenium dioxide

¹A₁

C_2v

442

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

443

HCCO

ketenyl radical

²Π

C_∞v

444

HCCO

ketenyl radical

²A^"

C_s

445

HCNO

fulminic acid

¹Σ

C_∞v

446

HOCO

Hydrocarboxyl radical

¹A^'

cis

447

HOCO

Hydrocarboxyl radical

¹A^'

trans

448

O₃H⁺

protonated ozone

¹A^'

C_s

449

O₃H⁺

protonated ozone

450

C₂H₂O

Oxirene

¹A₁

C_2v

451

CH₂CO

Ketene

¹A₁

C_2v

452

CH₂CS

Thioketene

453

Be(OH)₂

Beryllium hydroxide

454

H₂COO

Dioxymethyl radical

²A^'

C_s

455

H₂COO⁺

dioxymethyl cation

²A^'

C_s

456

HCOOH

Formic acid

¹A^'

C_s

457

HCOOH

Formic acid

458

BH₃CO

Borane carbonyl

¹A₁

C_3v

459

CH₂COH⁺

ketene, protonated

460

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

461

NHCHSH

Methanimidothioic acid

462

C₂H₄O

Ethylene oxide

¹A₁

C_2v

463

C₂H₄O⁺

ethylene oxide cation

464

CH₃CHO

Acetaldehyde

¹A^'

C_s

465

CH₃CHO⁺

acetaldehyde cation

466

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

467

C₂H₄S

Thiirane

¹A₁

C_2v

468

CH₂CHSH

Ethenethiol

469

NH₂CHOH⁺

Formamide, O-protonated

470

CH₃SSH

Hydrogen methyl disulfide

471

HSCH₂SH

Methanedithiol

472

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

473

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

474

CH₃CH₂OH

Ethanol

¹A^'

C_s

475

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

476

CH₃CH₂SH

ethanethiol

¹A^'

C_s

477

CH₃CH₂SH

ethanethiol

¹A

C₁

478

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

479

CH₃SCH₃⁺

dimethyl sulfide cation

480

CNF

iso cyanogen fluoride

¹Σ

C_∞v

481

BrCN

Cyanogen bromide

¹Σ

C_∞v

482

FBO

Boron monofluoride monoxide

483

BeBr₂

Beryllium bromide

484

BF₂

Boron difluoride radical

²A₁

C_2v

485

FNO

Nitrosyl fluoride

¹A^'

C_s

486

ClNO

Nitrosyl chloride

¹A^'

C_s

487

FNS

Thionitrosyl fluoride

¹A^'

C_s

488

FSN

Thiazyl fluoride

¹A^'

C_s

489

OPCl

Phosphorus oxychloride

490

CF₂

Difluoromethylene

¹A₁

D_∞h

491

CFCl

chlorofluoromethylene

¹A^'

C_s

492

SiF₂

Silicon difluoride

¹A₁

C_2v

493

GeCl₂

Germanium dichloride

¹A₁

C_2v

494

FOO⁺

Fluorine dioxide cation

495

OClO

Chlorine dioxide

²B₁

D_∞h

496

OClO^-

Chlorine dioxide anion

¹A^'

C_s

497

ClSO

Sulfur chloride oxide

²A^"

C_s

498

BrOO

Bromine dioxide

499

OBrO

Bromine dioxide radical

²B₁

C_2v

500

PF₂

Phosphorus difluoride

501

PF₂⁺

Phosphorus difluoride cation

502

FClO

chlorosyl fluoride

¹A^'

C_s

503

ClOF

Chlorine hypofluorite

¹A^'

C_s

504

SF₂

sulfur difluoride

¹A₁

C_2v

505

SeF₂

Selenium difluoride

506

SeCl₂

Selenium Dichloride

507

SBr₂

Sulfur dibromide

508

SeBr₂

Selenium dibromide

509

Br₃^-

tribromide anion

510

SFCl

Sulfur chloride fluoride

511

HCCF

Fluoroacetylene

¹Σ

C_∞v

512

CHF₂

difluoromethyl radical

²A

C_s

513

CHF₂⁺

difluoromethyl cation

514

CHFCl

Chlorofluoromethyl radical

515

CHFCl⁺

Chlorofluoromethyl cation

516

CHCl₂⁺

dichloromethyl cation

517

NHF₂

difluoramine

518

NHCl₂

dichloroamine

519

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

520

SiH₂F₂

difluorosilane

521

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

522

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

523

CH₂Br₂

dibromomethane

¹A₁

C_2v

524

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

525

CH₃MgBr

Methyl Magnesium Bromide

526

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

527

CH₂FOH

fluoromethanol

528

C₂H₅Br

Ethyl bromide

¹A^'

C_s

529

C₄

Carbon tetramer

³Σ_g

D_∞h

530

C₄

Carbon tetramer

531

C₄H₄

Tetrahedrane

532

C₄H₆

1-Methylcyclopropene

¹A

C₁

533

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

534

C₂N₂

Cyanogen

¹Σ_g

D_∞h

535

As₄

Arsenic tetramer

¹A₁

T_d

536

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

537

H₂CNCN

cyanamide, methylene

538

HNCCNH

Ethenediimine

539

C₂H₅CN

ethyl cyanide

¹A^'

C_s

540

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

541

CH₇N₃

triaminomethane

542

N(SiH₃)₃

trisilylamine

543

C₃O

Tricarbon monoxide

¹Σ

C_∞v

544

ONNO

NO dimer

¹A_g

trans C2H

545

ONNO

NO dimer

¹A₁

cis C2V

546

S₂N₂

Disulfur dinitride

¹A_G

D_2h

547

SO₃

Sulfur trioxide

¹A₁^'

D_3h

548

SO₃^--

Sulfate dianion

549

S₄

Sulfur tetramer

550

S₄

Sulfur tetramer

551

S₄

Sulfur tetramer

552

HNO₃

Nitric acid

¹A^'

C_s

553

C₃H₂O

Propadienal

554

C₃H₂O

Propadienal

555

C₂H₂O₂

Ethanedial

¹A_g

C_2h

556

C₂H₃NO

Nitrosoethylene

557

CH₃NCO

methylisocyante

558

CH₃NO₂

Methane, nitro-

¹A^'

C_s

559

H₃AlO₃

Aluminum hydroxide

560

CH₂CHCHO

Acrolein

¹A^'

C_s

561

CH₂CHCHO

Acrolein

562

CH₃CH₂CHO

Propanal

¹A^'

C_s

563

CH₃COCH₃

Acetone

¹A₁

C_2v

564

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

565

C₃H₇OH

1-Propanol

566

Li₂F₂

Lithium fluoride dimer

567

CF₂O

Carbonic difluoride

¹A₁

C_2v

568

CF₂O⁺

Carbonic difluoride cation

569

BF₃⁺

boron trifluoride cation

570

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

571

BCl₃⁺

Boron Trichloride cation

572

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

573

CF₂Cl

difluorochloromethyl radical

574

CFCl₂

dichlorofluoromethyl radical

575

ClO₂F

Chloryl fluoride

¹A^'

C_s

576

SSCl₂

Thiothionyl chloride

577

NF₃

Nitrogen trifluoride

¹A₁

C_3v

578

NCl₃

nitrogen trichloride

¹A₁

C_3v

579

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

580

HClO₃

Chloric Acid

¹A^'

C_s

581

HClO₃

Chloric Acid

¹A

C₁

582

CHF₃

Methane, trifluoro-

¹A₁

C_3v

583

SiHF₃

trifluorosilane

584

CHCl₃

Chloroform

¹A₁

C_3v

585

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

586

CHFClBr

fluorochlorobromomethane

¹A

C₁

587

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

588

AsF₃H⁺

Arsenic trifluoride, protonated

589

CHBrCHBr

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

590

CHBrCHBr

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

591

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

592

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

593

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

594

CH₂CHCH₂F

Allyl Fluoride

595

CH₂CHCH₂F

Allyl Fluoride

596

CH₃CHCHF

trans-1-Fluoro-1-propene

597

CH₂FCH₂OH

2-fluoroethanol

598

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

599

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

600

B₅H₉

pentaborane9

601

C₅H₄

pentatetraene

602

C₅H₈

Bicyclo[1.1.1]pentane

603

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

604

B₂O₃

diboron trioxide

605

B₂O₃

diboron trioxide

606

C₃H₃NO

Isoxazole

¹A^'

C_s

607

C₄H₄O

Furan

¹A₁

C₂

608

CH₂CHSCHCH₂

Divinyl sulfide

609

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

610

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

611

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

612

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

613

GeF₄

Germanium tetrafluoride

¹A₁

T_d

614

CCl₄

Carbon tetrachloride

¹A₁

T_d

615

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

616

CH₂ClCCCl

1,3-dichloropropyne

617

CHCl₂CCH

3,3-dichloropropyne

618

C₂H₂N₂O

Furazan

619

C₆H₆

Benzene

¹A_1g

D_6h

620

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

621

C₃H₂O₃

vinylene carbonate

622

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

623

C₅H₆O

2H-Pyran

624

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

625

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

626

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

627

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

628

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

629

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

630

C₅H₄O₂

furfural

¹A^'

OCCO cis

631

C₅H₄O₂

furfural

¹A^'

OCCO trans

632

C₆H₁₂O

Oxepane

633

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

634

C₈H₈

cubane

¹A_1G

O_h

635

C₆H₅CHO

benzaldehyde

¹A^'

C_s

636

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

637

C₁₃H₁₀

Fluorene

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	bh
60	BH^-	boron monohydride anion	bh-
61	BH⁺	boron monohydride cation	bh+
62	AlH	aluminum monohydride	alh
63	AlH^-	aluminum monohydride anion	alh-
64	AlH⁺	aluminum monohydride cation	alh+
65	ScH	Scandium monohydride	sch
66	ScH⁺	Scandium monohydride cation	sch+
67	BH₂	boron dihydride	bh2
68	BH₂^-	boron dihydride anion	bh2-
69	BH₂⁺	Boron dihydride cation	bh2+
70	AlH₂	aluminum dihydride	alh2
71	AlH₂^-	aluminum dihydride anion	alh2-
72	AlH₂⁺	aluminum dihydride cation	alh2+
73	BH₃	boron trihydride	bh3
74	BH₃^-	boron trihydride anion	bh3-
75	AlH₃	aluminum trihydride	alh3
76	AlH₃⁺	aluminum trihydride cation	alh3+
77	ScH₃	Scandium trihydride	sch3
78	GaH₃	Gallium trihydride	gah3
79	AlH₄^-	Aluminum tetrahydride anion	alh4-
80	C^-	Carbon atom anion	c-
81	C⁺	Carbon atom cation	c+
82	Si	Silicon atom	si
83	Si⁺	Silicon atom cation	si+
84	Ti	Titanium atom	ti
85	Ti^-	Titanium atom anion	ti-
86	Ti⁺	Titanium atom cation	ti+
87	Sn	Tin atom	sn
88	Sn⁺	Tin cation	sn+
89	CH^-	methylidyne anion	ch-
90	CH⁺	Methylidyne cation	ch+
91	SiH^-	silicon monohydride anion	sih-
92	CH₂	Methylene	ch2
93	CH₂⁺	methylene cation	ch2+
94	SiH₂	silicon dihydride	sih2
95	SiH₂^-	silicon dihydride anion	sih2-
96	SiH₂⁺	silicon dihydride cation	sih2+
97	GeH₂^-	germylene anion	geh2-
98	CH₃^-	methyl anion	ch3-
99	CH₃⁺	methyl cation	ch3+
100	SiH₃^-	Silyl anion	sih3-
101	CD₄	methane-d4	cd4
102	CH₂D₂	methane-d2	ch2d2
103	CH₃D	methane-d	ch3d
104	CH₄^-	Methane anion	ch4-
105	CH₄⁺	Methane cation	ch4+
106	CHD₃	methane-d3	chd3
107	SiH₄⁺	Silane cation	sih4+
108	SnH₄	Stannane	snh4
109	N^-	Nitrogen atom anion	n-
110	N⁺	Nitrogen atom cation	n+
111	P^-	Phosphorus atom anion	p-
112	P⁺	Phosphorus atom cation	p+
113	V	Vanadium atom	v
114	Sb	Antimony atom	sb
115	NH	Imidogen	nh
116	NH^-	Imidogen anion	nh-
117	NH⁺	imidogen cation	nh+
118	PH^-	phosphorus monohydride anion	ph-
119	PH⁺	phosphorus monohydride cation	ph+
120	AsH⁺	Arsenic monohydride cation	ash+
121	SbH	Antimony monohydride	sbh
122	ND₂	Amidogen-d2	nd2
123	NH₂^-	amino anion	nh2-
124	PH₂	Phosphino radical	ph2
125	PH₂^-	Phosphino anion	ph2-
126	PH₂⁺	Phosphino cation	ph2+
127	AsH₂	Arsenic dihydride	ash2
128	AsH₂⁺	Arsenic dihydride cation	ash2+
129	ND₃	Ammonia-d3	nd3
130	NH₃^-	Ammonia anion	nh3-
131	NH₃⁺	ammonia cation	nh3+
132	SbH₃	Stibine	sbh3
133	O^-	Oxygen atom anion	o-
134	O⁺	Oxygen atom cation	o+
135	Cr	Chromium atom	cr
136	Te	Tellurium atom	te
137	Te⁺	Tellurium atom cation	te+
138	DO	Hydroxyl-d	od
139	DS	Mercapto-d	ds
140	HS	Mercapto radical	hs
141	TeH	Telluryl radical	teh
142	D₂O	Deuterium oxide	d2o
143	D₂S	Hydrogen sulfide-d2	d2s
144	H₂S^-	Hydrogen sulfide anion	h2s-
145	H₂Te	Hydrogen Telluride	h2te
146	Mn	Manganese atom	mn
147	I	Iodine atom	iodine
148	I^-	Iodine atom anion	iodine-
149	I⁺	Iodine atom cation	iodine+
150	DF	Hydrofluoric acid-d	df
151	DCl	Hydrochloric acid-d	dcl
152	HI	Hydrogen iodide	hi
153	HI⁺	Hydrogen iodide cation	hi+
154	H₂F⁺	dihydrogen fluoride cation	h2f+
155	H₂I⁺	Iodonium	h2i+
156	Ne	Neon atom	ne
157	Ne^-	Neon atom anion	ne-
158	Ne⁺	Neon atom cation	ne+
159	Ar	Argon atom	ar
160	Ar^-	Argon atom anion	ar-
161	Ar⁺	Argon atom cation	ar+
162	Fe	Iron atom	fe
163	Xe	Xenon atom	xe
164	NeH	neon hydrogen	neh
165	NeH⁺	neon hydrogen cation	neh+
166	XeH⁺	Xenon, protonated	xeh+
167	Co	Cobalt atom	cobalt
168	Ni	Nickel atom	ni
169	Li₂	Lithium diatomic	li2
170	Li₂^-	lithium diatomic anion	li2-
171	Li₂⁺	lithium diatomic cation	li2+
172	NaLi^-	lithium sodium anion	lina-
173	NaLi⁺	lithium sodium cation	lina+
174	LiK	Lithium Potassium	lik
175	NaK	Sodium Potassium	nak
176	NaK⁺	Sodium Potassium diatomic cation	nak+
177	K₂	Potassium diatomic	k2
178	Cu₂	Copper diatomic	cu2
179	LiBe	Lithium Beryllium	libe
180	LiMg	Lithium magnesium	limg
181	NaBe	Sodium Beryllium	nabe
182	NaMg	Sodium Magnesium	namg
183	Be₂	Beryllium diatomic	be2
184	Be₂^-	Beryllium diatomic anion	be2-
185	Be₂⁺	Beryllium diatomic cation	be2+
186	BeMg	Beryllium Magnesium	bemg
187	Mg₂	Magnesium diatomic	mg2
188	Mg₂^-	magnesium diatomic anion	mg2-
189	Mg₂⁺	magnesium diatomic cation	mg2+
190	Ca₂	Calcium diatomic	ca2
191	LiB	Lithium boride	lib
192	BeB	Beryllium monoboride	beb
193	B₂	Boron diatomic	b2
194	B₂^-	Boron diatomic anion	b2-
195	B₂⁺	Boron diatomic cation	b2+
196	BAl	Boron Aluminum	bal
197	Al₂	Aluminum diatomic	al2
198	Al₂^-	aluminum diatomic anion	al2-
199	Al₂⁺	aluminum diatomic cation	al2+
200	Ga₂	Gallium diatomic	ga2
201	LiBH₄	Lithium borohydride	libh4
202	Al₂H₆	dialane	al2h6
203	Ga₂H₆	digallane	ga2h6
204	LiC	Lithium Carbide	lic
205	BeC	Beryllium Carbide	bec
206	CaC	Calcium monocarbide	cac
207	BC	boron monocarbide	bc
208	BC^-	boron monocarbide anion	bc-
209	BC⁺	boron monocarbide cation	bc+
210	AlC	Aluminum carbide	alc
211	C₂	Carbon diatomic	c2
212	C₂^-	carbon diatomic anion	c2-
213	C₂⁺	carbon diatomic cation	c2+
214	SiC	silicon monocarbide	sic
215	SiC^-	silicon monocarbide anion	sic-
216	SiC⁺	silicon monocarbide cation	sic+
217	Si₂	Silicon diatomic	si2
218	Si₂^-	silcon diatomic anion	si2-
219	Si₂⁺	silcon diatomic cation	si2+
220	Ge₂	Germanium diatomic	ge2
221	C₂H⁺	Ethynyl cation	c2h+
222	ZnCH₂	Zinc methylene	znch2
223	CCH₂	vinylidene	vinylidene
224	CuCH₃	monomethyl copper	cuch3
225	ZnCH₃	Zinc monomethyl	znch3
226	C₂H₄^-	Ethylene anion	c2h4-
227	CH₃CH	methylmethylene	ch3ch
228	CH₂SiH₂	silaethylene	ch2sih2
229	C₂H₅^-	Ethyl anion	c2h5-
230	C₂H₅⁺	Ethyl cation	c2h5+
231	C₂H₆⁺	ethane cation	c2h6+
232	CH₃SiH₃	methyl silane	ch3sih3
233	GeH₃CH₃	methyl germane	geh3ch3
234	C₂H₇⁺	Ethane, protonated	c2h7+
235	LiN⁺	Lithium Nitride cation	lin+
236	BeN	Beryllium mononitride	ben
237	BeN^-	Beryllium mononitride anion	ben-
238	BeN⁺	Beryllium mononitride cation	ben+
239	BN^-	boron nitride anion	bn-
240	AlN^-	aluminum mononitride anion	aln-
241	AlN⁺	aluminum mononitride cation	aln+
242	AlP	Aluminum monophosphide	alp
243	GaN	Gallium mononitride	gan
244	BN	boron nitride	bn
245	BN⁺	boron nitride cation	bn+
246	AlN	Aluminum nitride	aln
247	CN^-	cyanide anion	cn-
248	CN⁺	Cyano cation	cn+
249	CP	Carbon monophosphide	cp
250	CP^-	carbon monophosphide anion	cp-
251	CP⁺	carbon monophosphide cation	cp+
252	SiN	Silicon nitride	sin
253	SiN^-	silicon mononitride anion	sin-
254	SiN⁺	silicon mononitride cation	sin+
255	SiP^-	Silicon monophosphide anion	sip-
256	SiP⁺	Silicon monophosphide cation	sip+
257	TiN	Titanium mononitride	tin
258	N₂⁺	diatomic nitrogen cation	n2+
259	PN^-	phosphorus nitride anion	pn-
260	PN⁺	phosphorus nitride cation	pn+
261	P₂	Phosphorus diatomic	p2
262	P₂^-	phosphorus diatomic anion	p2-
263	P₂⁺	phosphorus diatomic cation	p2+
264	AsN	Arsenic mononitride	asn
265	AsP	Arsenic monophosphide	asp
266	SbN	Antimony nitride	sbn
267	As₂	Arsenic diatomic	as2
268	HNB	hydrogen nitrogen boron	hnb
269	HNC	hydrogen isocyanide	hnc
270	HCN^-	Hydrogen cyanide anion	hcn-
271	HCP	Phosphaethyne	hcp
272	NNH	Dinitrogen monohydride	nnh
273	HPO	Hydrogen phosphorus oxide	hpo
274	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
275	CNH₂	Aminomethylidyne radical	cnh2
276	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
277	H₂CN	Dihydrogen cyanide radical	h2cn
278	H₂CN⁺	hydrocyanonium cation	h2cn+
279	HCNH	methyleneazane	hcnh
280	HCNH⁺	N-protonated HCN	hcnh+
281	N₂H₂	(E)-diazene	n2h2
282	N₂H₂	(Z)-Diazene	n2h2z
283	CH₂PH	Phosphaethene	ch3p
284	N₂H₄⁺	hydrazine cation	n2h4+
285	P₂H₄	Diphosphine	p2h4
286	CH₃NH₂⁺	methyl amine cation	ch3nh2+
287	CH₃PH₂	Methyl phosphine	ch3ph2
288	CH₃NH₃⁺	protonated methylamine	ch3nh3+
289	NH₃NH₃	Ammonia Dimer	nh3nh3
290	LiO	lithium oxide	lio
291	LiO^-	lithium oxide anion	lio-
292	LiO⁺	lithium oxide cation	lio+
293	LiS	Lithium monosulfide	lis
294	LiS⁺	Lithium sulfide cation	lis+
295	NaO	sodium monoxide	nao
296	NaO^-	sodium oxide anion	nao-
297	NaO⁺	sodium oxide cation	nao+
298	KO	Potassium monoxide	ko
299	KO⁺	Potassium monoxide cation	ko+
300	NaS	Sodium sulfide	nas
301	CuO	Copper Monoxide	cuo
302	BeO	beryllium oxide	beo
303	BeO^-	Beryllium monoxide anion	beo-
304	BeO⁺	Beryllium monoxide cation	beo+
305	BeS	beryllium sulfide	bes
306	MgO	magnesium oxide	mgo
307	MgO^-	magnesium oxide anion	mgo-
308	MgO⁺	magnesium oxide cation	mgo+
309	CaO	Calcium monoxide	cao
310	MgS	magnesium sulfide	mgs
311	MgS^-	magnesium sulfide anion	mgs-
312	MgS⁺	magnesium sulfide cation	mgs+
313	CaS	Calcium sulfide	cas
314	ZnO	zinc monoxide	zno
315	ZnS	Zinc sulfide	zns
316	BeS^-	Beryllium monosulfide anion	bes-
317	BeS⁺	Beryllium monosulfide cation	bes+
318	BO^-	boron monoxide anion	bo-
319	AlO	Aluminum monoxide	alo
320	AlO^-	Aluminum monoxide anion	alo-
321	AlO⁺	aluminum monoxide cation	alo+
322	BS	boron sulfide	bs
323	BS^-	boron monosulfide anion	bs-
324	BS⁺	boron monosulfide cation	bs+
325	AlS	Aluminum sulfide	als
326	AlS^-	aluminum monosulfide anion	als-
327	AlS⁺	aluminum monosulfide cation	als+
328	ScO	Scandium monoxide	sco
329	BO⁺	boron monoxide cation	bo+
330	CS	carbon monosulfide	cs
331	CS^-	carbon monosulfide anion	cs-
332	CS⁺	carbon monosulfide cation	cs+
333	SiO^-	silicon monoxide anion	sio-
334	SiO⁺	silicon monoxide cation	sio+
335	SiS^-	silicon monosulfide anion	sis-
336	SiS⁺	silicon monosulfide cation	sis+
337	TiO	Titanium monoxide	tio
338	CSe^-	Carbon monoselenide anion	cse-
339	CSe⁺	Carbon monoselenide cation	cse+
340	NS^-	nitrogen sulfide anion	ns-
341	NS⁺	nitrogen sulfide cation	ns+
342	PO^-	phosphorus monoxide anion	po-
343	PO⁺	phosphorus monoxide cation	po+
344	PS^-	phosphorus monosulfide anion	ps-
345	PS⁺	phosphorus monosulfide cation	ps+
346	VO	Vanadium monoxide	vo
347	AsO	Arsenic monoxide	aso
348	O₂⁺	diatomic oxygen cation	o2+
349	SO^-	sulfur monoxide anion	so-
350	S₂^-	sulfur diatomic anion	s2-
351	S₂⁺	sulfur diatomic cation	s2+
352	SeO^-	selenium monoxide anion	seo-
353	SeO⁺	selenium monoxide cation	seo+
354	SeS	Selenium monosulfide	ses
355	SeS^-	selenium monosulfide anion	ses-
356	SeS⁺	selenium monosulfide cation	ses+
357	TeO	Tellurium monoxide	teo
358	Se₂^-	selenium diatomic anion	se2-
359	Se₂⁺	selenium diatomic cation	se2+
360	Te₂	Tellurium diatomic	te2
361	NaOH	sodium hydroxide	naoh
362	KOH	Potassium hydroxide	koh
363	MgOH	magnesium hydroxide	mgoh
364	CaOH	Calcium monohydroxide	caoh
365	HCS	Thioformyl radical	hcs
366	HCS^-	Thioformyl anion	hcs-
367	HCS⁺	Thioformyl cation	hcs+
368	HNO^-	Nitrosyl hydride anion	hno-
369	HNS	Sulfur imide	hns
370	HNS^-	Sulfur imide anion	hns-
371	HO₂	Hydroperoxy radical	ho2
372	HO₂^-	Hydroperoxy anion	ho2-
373	HS₂	Thiosulfeno radical	hs2
374	HOCH	hydroxycarbene	hoch
375	H₂NO	nitroxide	h2no
376	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
377	CH₂OH	Hydroxymethyl radical	ch2oh
378	CH₃O	Methoxy radical	ch3o
379	CH₃S	thiomethoxy	ch3s
380	NH₃O	Ammonia Oxide	nh3o
381	H₂POH	Phosphinous acid	h2poh
382	H₃PO	Phosphine oxide	h3po
383	NH₃S	sulfidoazane	nh3s
384	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
385	CH₃OH^-	Methyl alcohol anion	ch3oh-
386	CH₃SeH	Methane selenol	ch3seh
387	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
388	CH₃SH₂⁺	protonated methylsulfide	ch3sh2+
389	H₂ONH₃	Water Ammonia Dimer	h2onh3
390	LiCl^-	lithium chloride anion	licl-
391	LiCl⁺	lithium chloride cation	licl+
392	NaF	sodium fluoride	naf
393	NaF^-	sodium fluoride anion	naf-
394	KF	Potassium Fluoride	kf
395	NaCl	Sodium Chloride	nacl
396	NaCl^-	sodium chloride anion	nacl-
397	NaCl⁺	sodium chloride cation	nacl+
398	KCl	Potassium Chloride	kcl
399	CuF	Copper monofluoride	cuf
400	LiBr^-	lithium bromide anion	libr-
401	LiBr⁺	lithium bromide cation	libr+
402	CuCl	Copper monochloride	cucl
403	NaBr	Sodium Bromide	nabr
404	NaBr^-	sodium bromide anion	nabr-
405	NaBr⁺	sodium bromide cation	nabr+
406	KBr	Potassium Bromide	kbr
407	LiI	Lithium Iodide	lii
408	NaI	Sodium Iodide	nai
409	KI	Potassium Iodide	ki
410	LiF^-	lithium fluoride anion	lif-
411	BeF	Beryllium monofluoride	bef
412	BeF^-	Beryllium monofluoride anion	bef-
413	BeF⁺	Beryllium monofluoride cation	bef+
414	BeCl	beryllium monochloride	becl
415	MgF	Magnesium monofluoride	mgf
416	MgF^-	magnesium fluoride anion	mgf-
417	MgF⁺	magnesium fluoride cation	mgf+
418	CaF	Calcium monofluoride	caf
419	MgCl	magnesium monochloride	mgcl
420	MgCl^-	magnesium monochloride anion	mgcl-
421	MgCl⁺	magnesium monochloride cation	mgcl+
422	CaCl	calcium monochloride	cacl
423	TiCl	Titanium Monochloride	ticl
424	ZnF^-	Zinc monofluoride anion	znf-
425	ZnF⁺	Zinc monofluoride cation	znf+
426	ZnCl	Zinc monochloride	zncl
427	CaBr	Calcium monobromide	cabr
428	BeCl^-	beryllium monochloride anion	becl-
429	BeCl⁺	beryllium monochloride cation	becl+
430	BF^-	Boron monofluoride anion	bf-
431	BF⁺	Boron monofluoride cation	bf+
432	AlF^-	Aluminum monofluoride anion	alf-
433	AlF⁺	Aluminum monofluoride cation	alf+
434	BCl	boron monochloride	bcl
435	BCl^-	boron monochloride anion	bcl-
436	BCl⁺	boron monochloride cation	bcl+
437	AlCl	Aluminum monochloride	alcl
438	AlCl^-	aluminum monochloride anion	alcl-
439	AlCl⁺	aluminum monochloride cation	alcl+
440	ScF	Scandium monofluoride	scf
441	BBr	Boron monobromide	bbr
442	AlI	Aluminum monoiodide	ali
443	CF^-	carbon monofluoride anion	cf-
444	CF⁺	carbon monofluoride cation	cf+
445	CCl	carbon monochloride	ccl
446	CCl^-	carbon monochloride anion	ccl-
447	CCl⁺	carbon monochloride cation	ccl+
448	SiF^-	silicon monofluoride anion	sif-
449	SiCl^-	silicon monochloride anion	sicl-
450	SiCl⁺	silicon monochloride cation	sicl+
451	NF	nitrogen fluoride	nf
452	NF^-	nitrogen monofluorine anion	nf-
453	NF⁺	nitrogen monofluoirde cation	nf+
454	NCl^-	nitrogen monochloride anion	ncl-
455	NCl⁺	nitrogen monochloride cation	ncl+
456	PF	phosphorus monofluoride	pf
457	PF^-	phosphorus monofluoride anion	pf-
458	PF⁺	phosphorus monofluoride cation	pf+
459	PCl	phosphorus chloride	pcl
460	PCl^-	phosphorus monochloride anion	pcl-
461	PCl⁺	phosphorus monochloride cation	pcl+
462	AsF	Arsenic monofluoride	asf
463	NBr	nitrogen monobromide	nbr
464	SbF	Antimony monofluoride	sbf
465	SbCl	Antimony monochloride	sbcl
466	FO	Oxygen monofluoride	fo
467	FO^-	flourine oxide anion	fo-
468	FO⁺	fluorine monoxide cation	fo+
469	ClO^-	chlorine monoxide anion	clo-
470	SF^-	sulfur monofluoride anion	sf-
471	SCl	sulfur monochloride	scl
472	SCl^-	sulfur monochloride anion	scl-
473	BrO^-	Bromine monoxide anion	bro-
474	SeF	Selenium monofluoride	sef
475	IO	Iodine monoxide	io
476	ClF^-	clorine monofluoride anion	clf-
477	Cl₂	Chlorine diatomic	cl2
478	Cl₂^-	chlorine diatomic anion	cl2-
479	BrF^-	bromine fluoride anion	brf-
480	BrF⁺	bromine fluoride cation	brf+
481	BrCl^-	bromine chloride anion	brcl-
482	BrCl⁺	bromine chloride cation	brcl+
483	IF	Iodine monofluoride	if
484	ICl	Iodine monochloride	icl
485	IBr	Iodine monobromide	ibr
486	I₂	Iodine diatomic	i2
487	I₂⁺	Iodine diatomic cation	i2+
488	HCCl	Chloromethylene	hccl
489	CHBr	bromomethylene	chbr
490	DOCl	Hypochlorous acid-d	docl
491	HOBr	Hypobromous acid	hobr
492	HOBr⁺	Hypobromous acid cation	hobr+
493	HOI	Hypoiodous acid	hoi
494	FHF	Hydrogen difluoride	fhf
495	FHF^-	Hydrogen difluoride anion	fhf-
496	NH₂F	monofluoroamine	nh2f
497	H₂F₂	Hydrogen fluoride dimer	h2f2
498	CD₃F	methylfluoride-d3	cd3f
499	CD₃Cl	methyl chloride d3	cd3cl
500	SiH₃Br	bromosilane	sih3br

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+

Boron monohydride

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

ScH

Scandium monohydride

sch

ScH⁺

Scandium monohydride cation

sch+

BH₂

boron dihydride

bh2

BH₂^-

boron dihydride anion

bh2-

BH₂⁺

Boron dihydride cation

bh2+

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃

boron trihydride

bh3

BH₃^-

boron trihydride anion

bh3-

AlH₃

aluminum trihydride

alh3

AlH₃⁺

aluminum trihydride cation

alh3+

ScH₃

Scandium trihydride

sch3

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

C⁺

Carbon atom cation

Silicon atom

Si⁺

Silicon atom cation

si+

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

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+

100

SiH₃^-

Silyl anion

sih3-

101

CD₄

methane-d4

cd4

102

CH₂D₂

methane-d2

ch2d2

103

CH₃D

methane-d

ch3d

104

CH₄^-

Methane anion

ch4-

105

CH₄⁺

Methane cation

ch4+

106

CHD₃

methane-d3

chd3

107

SiH₄⁺

Silane cation

sih4+

108

SnH₄

Stannane

snh4

109

N^-

Nitrogen atom anion

110

N⁺

Nitrogen atom cation

111

P^-

Phosphorus atom anion

112

P⁺

Phosphorus atom cation

113

Vanadium atom

114

Antimony atom

115

Imidogen

116

NH^-

Imidogen anion

nh-

117

NH⁺

imidogen cation

nh+

118

PH^-

phosphorus monohydride anion

ph-

119

PH⁺

phosphorus monohydride cation

ph+

120

AsH⁺

Arsenic monohydride cation

ash+

121

SbH

Antimony monohydride

sbh

122

ND₂

Amidogen-d2

nd2

123

NH₂^-

amino anion

nh2-

124

PH₂

Phosphino radical

ph2

125

PH₂^-

Phosphino anion

ph2-

126

PH₂⁺

Phosphino cation

ph2+

127

AsH₂

Arsenic dihydride

ash2

128

AsH₂⁺

Arsenic dihydride cation

ash2+

129

ND₃

Ammonia-d3

nd3

130

NH₃^-

Ammonia anion

nh3-

131

NH₃⁺

ammonia cation

nh3+

132

SbH₃

Stibine

sbh3

133

O^-

Oxygen atom anion

134

O⁺

Oxygen atom cation

135

Chromium atom

136

Tellurium atom

137

Te⁺

Tellurium atom cation

te+

138

Hydroxyl-d

139

Mercapto-d

140

Mercapto radical

141

TeH

Telluryl radical

teh

142

D₂O

Deuterium oxide

d2o

143

D₂S

Hydrogen sulfide-d2

d2s

144

H₂S^-

Hydrogen sulfide anion

h2s-

145

H₂Te

Hydrogen Telluride

h2te

146

Manganese atom

147

Iodine atom

iodine

148

I^-

Iodine atom anion

iodine-

149

I⁺

Iodine atom cation

iodine+

150

Hydrofluoric acid-d

151

DCl

Hydrochloric acid-d

dcl

152

Hydrogen iodide

153

HI⁺

Hydrogen iodide cation

hi+

154

H₂F⁺

dihydrogen fluoride cation

h2f+

155

H₂I⁺

Iodonium

h2i+

156

Neon atom

157

Ne^-

Neon atom anion

ne-

158

Ne⁺

Neon atom cation

ne+

159

Argon atom

160

Ar^-

Argon atom anion

ar-

161

Ar⁺

Argon atom cation

ar+

162

Iron atom

163

Xenon atom

164

NeH

neon hydrogen

neh

165

NeH⁺

neon hydrogen cation

neh+

166

XeH⁺

Xenon, protonated

xeh+

167

Cobalt atom

cobalt

168

Nickel atom

169

Li₂

Lithium diatomic

li2

170

Li₂^-

lithium diatomic anion

li2-

171

Li₂⁺

lithium diatomic cation

li2+

172

NaLi^-

lithium sodium anion

lina-

173

NaLi⁺

lithium sodium cation

lina+

174

LiK

Lithium Potassium

lik

175

NaK

Sodium Potassium

nak

176

NaK⁺

Sodium Potassium diatomic cation

nak+

177

K₂

Potassium diatomic

178

Cu₂

Copper diatomic

cu2

179

LiBe

Lithium Beryllium

libe

180

LiMg

Lithium magnesium

limg

181

NaBe

Sodium Beryllium

nabe

182

NaMg

Sodium Magnesium

namg

183

Be₂

Beryllium diatomic

be2

184

Be₂^-

Beryllium diatomic anion

be2-

185

Be₂⁺

Beryllium diatomic cation

be2+

186

BeMg

Beryllium Magnesium

bemg

187

Mg₂

Magnesium diatomic

mg2

188

Mg₂^-

magnesium diatomic anion

mg2-

189

Mg₂⁺

magnesium diatomic cation

mg2+

190

Ca₂

Calcium diatomic

ca2

191

LiB

Lithium boride

lib

192

BeB

Beryllium monoboride

beb

193

B₂

Boron diatomic

194

B₂^-

Boron diatomic anion

b2-

195

B₂⁺

Boron diatomic cation

b2+

196

BAl

Boron Aluminum

bal

197

Al₂

Aluminum diatomic

al2

198

Al₂^-

aluminum diatomic anion

al2-

199

Al₂⁺

aluminum diatomic cation

al2+

200

Ga₂

Gallium diatomic

ga2

201

LiBH₄

Lithium borohydride

libh4

202

Al₂H₆

dialane

al2h6

203

Ga₂H₆

digallane

ga2h6

204

LiC

Lithium Carbide

lic

205

BeC

Beryllium Carbide

bec

206

CaC

Calcium monocarbide

cac

207

boron monocarbide

208

BC^-

boron monocarbide anion

bc-

209

BC⁺

boron monocarbide cation

bc+

210

AlC

Aluminum carbide

alc

211

C₂

Carbon diatomic

212

C₂^-

carbon diatomic anion

c2-

213

C₂⁺

carbon diatomic cation

c2+

214

SiC

silicon monocarbide

sic

215

SiC^-

silicon monocarbide anion

sic-

216

SiC⁺

silicon monocarbide cation

sic+

217

Si₂

Silicon diatomic

si2

218

Si₂^-

silcon diatomic anion

si2-

219

Si₂⁺

silcon diatomic cation

si2+

220

Ge₂

Germanium diatomic

ge2

221

C₂H⁺

Ethynyl cation

c2h+

222

ZnCH₂

Zinc methylene

znch2

223

CCH₂

vinylidene

224

CuCH₃

monomethyl copper

cuch3

225

ZnCH₃

Zinc monomethyl

znch3

226

C₂H₄^-

Ethylene anion

c2h4-

227

CH₃CH

methylmethylene

ch3ch

228

CH₂SiH₂

silaethylene

ch2sih2

229

C₂H₅^-

Ethyl anion

c2h5-

230

C₂H₅⁺

Ethyl cation

c2h5+

231

C₂H₆⁺

ethane cation

c2h6+

232

CH₃SiH₃

methyl silane

ch3sih3

233

GeH₃CH₃

methyl germane

geh3ch3

234

C₂H₇⁺

Ethane, protonated

c2h7+

235

LiN⁺

Lithium Nitride cation

lin+

236

BeN

Beryllium mononitride

ben

237

BeN^-

Beryllium mononitride anion

ben-

238

BeN⁺

Beryllium mononitride cation

ben+

239

BN^-

boron nitride anion

bn-

240

AlN^-

aluminum mononitride anion

aln-

241

AlN⁺

aluminum mononitride cation

aln+

242

AlP

Aluminum monophosphide

alp

243

GaN

Gallium mononitride

gan

244

boron nitride

245

BN⁺

boron nitride cation

bn+

246

AlN

Aluminum nitride

aln

247

CN^-

cyanide anion

cn-

248

CN⁺

Cyano cation

cn+

249

Carbon monophosphide

250

CP^-

carbon monophosphide anion

cp-

251

CP⁺

carbon monophosphide cation

cp+

252

SiN

Silicon nitride

sin

253

SiN^-

silicon mononitride anion

sin-

254

SiN⁺

silicon mononitride cation

sin+

255

SiP^-

Silicon monophosphide anion

sip-

256

SiP⁺

Silicon monophosphide cation

sip+

257

TiN

Titanium mononitride

tin

258

N₂⁺

diatomic nitrogen cation

n2+

259

PN^-

phosphorus nitride anion

pn-

260

PN⁺

phosphorus nitride cation

pn+

261

P₂

Phosphorus diatomic

262

P₂^-

phosphorus diatomic anion

p2-

263

P₂⁺

phosphorus diatomic cation

p2+

264

AsN

Arsenic mononitride

asn

265

AsP

Arsenic monophosphide

asp

266

SbN

Antimony nitride

sbn

267

As₂

Arsenic diatomic

as2

268

HNB

hydrogen nitrogen boron

hnb

269

HNC

hydrogen isocyanide

hnc

270

HCN^-

Hydrogen cyanide anion

hcn-

271

HCP

Phosphaethyne

hcp

272

NNH

Dinitrogen monohydride

nnh

273

HPO

Hydrogen phosphorus oxide

hpo

274

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

275

CNH₂

Aminomethylidyne radical

cnh2

276

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

277

H₂CN

Dihydrogen cyanide radical

h2cn

278

H₂CN⁺

hydrocyanonium cation

h2cn+

279

HCNH

methyleneazane

hcnh

280

HCNH⁺

N-protonated HCN

hcnh+

281

N₂H₂

(E)-diazene

n2h2

282

N₂H₂

(Z)-Diazene

n2h2z

283

CH₂PH

Phosphaethene

ch3p

284

N₂H₄⁺

hydrazine cation

n2h4+

285

P₂H₄

Diphosphine

p2h4

286

CH₃NH₂⁺

methyl amine cation

ch3nh2+

287

CH₃PH₂

Methyl phosphine

ch3ph2

288

CH₃NH₃⁺

protonated methylamine

ch3nh3+

289

NH₃NH₃

Ammonia Dimer

nh3nh3

290

LiO

lithium oxide

lio

291

LiO^-

lithium oxide anion

lio-

292

LiO⁺

lithium oxide cation

lio+

293

LiS

Lithium monosulfide

lis

294

LiS⁺

Lithium sulfide cation

lis+

295

NaO

sodium monoxide

nao

296

NaO^-

sodium oxide anion

nao-

297

NaO⁺

sodium oxide cation

nao+

298

Potassium monoxide

299

KO⁺

Potassium monoxide cation

ko+

300

NaS

Sodium sulfide

nas

301

CuO

Copper Monoxide

cuo

302

BeO

beryllium oxide

beo

303

BeO^-

Beryllium monoxide anion

beo-

304

BeO⁺

Beryllium monoxide cation

beo+

305

BeS

beryllium sulfide

bes

306

MgO

magnesium oxide

mgo

307

MgO^-

magnesium oxide anion

mgo-

308

MgO⁺

magnesium oxide cation

mgo+

309

CaO

Calcium monoxide

cao

310

MgS

magnesium sulfide

mgs

311

MgS^-

magnesium sulfide anion

mgs-

312

MgS⁺

magnesium sulfide cation

mgs+

313

CaS

Calcium sulfide

cas

314

ZnO

zinc monoxide

zno

315

ZnS

Zinc sulfide

zns

316

BeS^-

Beryllium monosulfide anion

bes-

317

BeS⁺

Beryllium monosulfide cation

bes+

318

BO^-

boron monoxide anion

bo-

319

AlO

Aluminum monoxide

alo

320

AlO^-

Aluminum monoxide anion

alo-

321

AlO⁺

aluminum monoxide cation

alo+

322

boron sulfide

323

BS^-

boron monosulfide anion

bs-

324

BS⁺

boron monosulfide cation

bs+

325

AlS

Aluminum sulfide

als

326

AlS^-

aluminum monosulfide anion

als-

327

AlS⁺

aluminum monosulfide cation

als+

328

ScO

Scandium monoxide

sco

329

BO⁺

boron monoxide cation

bo+

330

carbon monosulfide

331

CS^-

carbon monosulfide anion

cs-

332

CS⁺

carbon monosulfide cation

cs+

333

SiO^-

silicon monoxide anion

sio-

334

SiO⁺

silicon monoxide cation

sio+

335

SiS^-

silicon monosulfide anion

sis-

336

SiS⁺

silicon monosulfide cation

sis+

337

TiO

Titanium monoxide

tio

338

CSe^-

Carbon monoselenide anion

cse-

339

CSe⁺

Carbon monoselenide cation

cse+

340

NS^-

nitrogen sulfide anion

ns-

341

NS⁺

nitrogen sulfide cation

ns+

342

PO^-

phosphorus monoxide anion

po-

343

PO⁺

phosphorus monoxide cation

po+

344

PS^-

phosphorus monosulfide anion

ps-

345

PS⁺

phosphorus monosulfide cation

ps+

346

Vanadium monoxide

347

AsO

Arsenic monoxide

aso

348

O₂⁺

diatomic oxygen cation

o2+

349

SO^-

sulfur monoxide anion

so-

350

S₂^-

sulfur diatomic anion

s2-

351

S₂⁺

sulfur diatomic cation

s2+

352

SeO^-

selenium monoxide anion

seo-

353

SeO⁺

selenium monoxide cation

seo+

354

SeS

Selenium monosulfide

ses

355

SeS^-

selenium monosulfide anion

ses-

356

SeS⁺

selenium monosulfide cation

ses+

357

TeO

Tellurium monoxide

teo

358

Se₂^-

selenium diatomic anion

se2-

359

Se₂⁺

selenium diatomic cation

se2+

360

Te₂

Tellurium diatomic

te2

361

NaOH

sodium hydroxide

naoh

362

KOH

Potassium hydroxide

koh

363

MgOH

magnesium hydroxide

mgoh

364

CaOH

Calcium monohydroxide

caoh

365

HCS

Thioformyl radical

hcs

366

HCS^-

Thioformyl anion

hcs-

367

HCS⁺

Thioformyl cation

hcs+

368

HNO^-

Nitrosyl hydride anion

hno-

369

HNS

Sulfur imide

hns

370

HNS^-

Sulfur imide anion

hns-

371

HO₂

Hydroperoxy radical

ho2

372

HO₂^-

Hydroperoxy anion

ho2-

373

HS₂

Thiosulfeno radical

hs2

374

HOCH

hydroxycarbene

hoch

375

H₂NO

nitroxide

h2no

376

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

377

CH₂OH

Hydroxymethyl radical

ch2oh

378

CH₃O

Methoxy radical

ch3o

379

CH₃S

thiomethoxy

ch3s

380

NH₃O

Ammonia Oxide

nh3o

381

H₂POH

Phosphinous acid

h2poh

382

H₃PO

Phosphine oxide

h3po

383

NH₃S

sulfidoazane

nh3s

384

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

385

CH₃OH^-

Methyl alcohol anion

ch3oh-

386

CH₃SeH

Methane selenol

ch3seh

387

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

388

CH₃SH₂⁺

protonated methylsulfide

ch3sh2+

389

H₂ONH₃

Water Ammonia Dimer

h2onh3

390

LiCl^-

lithium chloride anion

licl-

391

LiCl⁺

lithium chloride cation

licl+

392

NaF

sodium fluoride

naf

393

NaF^-

sodium fluoride anion

naf-

394

Potassium Fluoride

395

NaCl

Sodium Chloride

nacl

396

NaCl^-

sodium chloride anion

nacl-

397

NaCl⁺

sodium chloride cation

nacl+

398

KCl

Potassium Chloride

kcl

399

CuF

Copper monofluoride

cuf

400

LiBr^-

lithium bromide anion

libr-

401

LiBr⁺

lithium bromide cation

libr+

402

CuCl

Copper monochloride

cucl

403

NaBr

Sodium Bromide

nabr

404

NaBr^-

sodium bromide anion

nabr-

405

NaBr⁺

sodium bromide cation

nabr+

406

KBr

Potassium Bromide

kbr

407

LiI

Lithium Iodide

lii

408

NaI

Sodium Iodide

nai

409

Potassium Iodide

410

LiF^-

lithium fluoride anion

lif-

411

BeF

Beryllium monofluoride

bef

412

BeF^-

Beryllium monofluoride anion

bef-

413

BeF⁺

Beryllium monofluoride cation

bef+

414

BeCl

beryllium monochloride

becl

415

MgF

Magnesium monofluoride

mgf

416

MgF^-

magnesium fluoride anion

mgf-

417

MgF⁺

magnesium fluoride cation

mgf+

418

CaF

Calcium monofluoride

caf

419

MgCl

magnesium monochloride

mgcl

420

MgCl^-

magnesium monochloride anion

mgcl-

421

MgCl⁺

magnesium monochloride cation

mgcl+

422

CaCl

calcium monochloride

cacl

423

TiCl

Titanium Monochloride

ticl

424

ZnF^-

Zinc monofluoride anion

znf-

425

ZnF⁺

Zinc monofluoride cation

znf+

426

ZnCl

Zinc monochloride

zncl

427

CaBr

Calcium monobromide

cabr

428

BeCl^-

beryllium monochloride anion

becl-

429

BeCl⁺

beryllium monochloride cation

becl+

430

BF^-

Boron monofluoride anion

bf-

431

BF⁺

Boron monofluoride cation

bf+

432

AlF^-

Aluminum monofluoride anion

alf-

433

AlF⁺

Aluminum monofluoride cation

alf+

434

BCl

boron monochloride

bcl

435

BCl^-

boron monochloride anion

bcl-

436

BCl⁺

boron monochloride cation

bcl+

437

AlCl

Aluminum monochloride

alcl

438

AlCl^-

aluminum monochloride anion

alcl-

439

AlCl⁺

aluminum monochloride cation

alcl+

440

ScF

Scandium monofluoride

scf

441

BBr

Boron monobromide

bbr

442

AlI

Aluminum monoiodide

ali

443

CF^-

carbon monofluoride anion

cf-

444

CF⁺

carbon monofluoride cation

cf+

445

CCl

carbon monochloride

ccl

446

CCl^-

carbon monochloride anion

ccl-

447

CCl⁺

carbon monochloride cation

ccl+

448

SiF^-

silicon monofluoride anion

sif-

449

SiCl^-

silicon monochloride anion

sicl-

450

SiCl⁺

silicon monochloride cation

sicl+

451

nitrogen fluoride

452

NF^-

nitrogen monofluorine anion

nf-

453

NF⁺

nitrogen monofluoirde cation

nf+

454

NCl^-

nitrogen monochloride anion

ncl-

455

NCl⁺

nitrogen monochloride cation

ncl+

456

phosphorus monofluoride

457

PF^-

phosphorus monofluoride anion

pf-

458

PF⁺

phosphorus monofluoride cation

pf+

459

PCl

phosphorus chloride

pcl

460

PCl^-

phosphorus monochloride anion

pcl-

461

PCl⁺

phosphorus monochloride cation

pcl+

462

AsF

Arsenic monofluoride

asf

463

NBr

nitrogen monobromide

nbr

464

SbF

Antimony monofluoride

sbf

465

SbCl

Antimony monochloride

sbcl

466

Oxygen monofluoride

467

FO^-

flourine oxide anion

fo-

468

FO⁺

fluorine monoxide cation

fo+

469

ClO^-

chlorine monoxide anion

clo-

470

SF^-

sulfur monofluoride anion

sf-

471

SCl

sulfur monochloride

scl

472

SCl^-

sulfur monochloride anion

scl-

473

BrO^-

Bromine monoxide anion

bro-

474

SeF

Selenium monofluoride

sef

475

Iodine monoxide

476

ClF^-

clorine monofluoride anion

clf-

477

Cl₂

Chlorine diatomic

cl2

478

Cl₂^-

chlorine diatomic anion

cl2-

479

BrF^-

bromine fluoride anion

brf-

480

BrF⁺

bromine fluoride cation

brf+

481

BrCl^-

bromine chloride anion

brcl-

482

BrCl⁺

bromine chloride cation

brcl+

483

Iodine monofluoride

484

ICl

Iodine monochloride

icl

485

IBr

Iodine monobromide

ibr

486

I₂

Iodine diatomic

487

I₂⁺

Iodine diatomic cation

i2+

488

HCCl

Chloromethylene

hccl

489

CHBr

bromomethylene

chbr

490

DOCl

Hypochlorous acid-d

docl

491

HOBr

Hypobromous acid

hobr

492

HOBr⁺

Hypobromous acid cation

hobr+

493

HOI

Hypoiodous acid

hoi

494

FHF

Hydrogen difluoride

fhf

495

FHF^-

Hydrogen difluoride anion

fhf-

496

NH₂F

monofluoroamine

nh2f

497

H₂F₂

Hydrogen fluoride dimer

h2f2

498

CD₃F

methylfluoride-d3

cd3f

499

CD₃Cl

methyl chloride d3

cd3cl

500

SiH₃Br

bromosilane

sih3br

501

CH₃I

methyl iodide

ch3i

502

SiH₃I

Silyl Iodide

sih3i

503

Ne₂

Neon diatomic

ne2

504

Ne₂⁺

Neon diatomic cation

ne2+

505

Li₃

Lithium trimer

li3

506

Li₃⁺

Lithium trimer cation

li3+

507

C₃⁺

carbon trimer cation

c3+

508

C₃H₃

cyclopropenyl radical

cpr

509

C₃H₃

Propargyl radical

propargyl

510

C₃H₃^-

Propargyl anion

c3h3-

511

C₃H₃⁺

cyclopropenyl cation

cpr+

512

C₃H₃⁺

Propargyl cation

c3h3+

513

C₃H₅

Allyl radical

allyl

514

C₃H₅⁺

Allyl cation

allyl+

515

CH₃CHCH

1-propenyl radical

ch3chch

516

Zn(CH₃)₂

dimethyl zinc

dmz

517

SiH₂(CH₃)₂

dimethylsilane

dms

518

NaCN

Sodium Cyanide

nacn

519

KCN

Potassium cyanide

kcn

520

CuCN

Copper cyanide

cucn

521

CN₂

3H-Diazirin-3-ylidene

cn2

522

NCN

Cyanoimidogen

ncn

523

N₃^-

azide anion

n3-

524

HCCN

cyanomethylene

hccn

525

HCNN

diazomethyl radical

hcnn

526

CH₂N₂

diazirine

ch2n2

527

CH₂NN

diazomethane

ch2nn

528

NH₂CN

cyanamide

529

CH₃CN^-

acetonitrile anion

ch3cn-

530

CH₃CN⁺

Acetonitrile cation

ch3cn+

531

CH₃NC

methyl isocyanide

ch3nc

532

CHNCH₂

2H-Azirine

c157164

533

CHNHCH

1H-Azirine

chnhch

534

H₂CCNH

Ethenimine

ch2cnh

535

H₂CNCH

methyleneaminomethylene

ch2nch

536

HCCNH₂

Ethynamine

hccnh2

537

NCNH₃⁺

Cyanamide, protonated

ncnh3+

538

CH₂CHNH

vinylazine

ch2chnh

539

CH₃CHN

methylmethaniminyl radical

ch3chn

540

NHCHNH₂

aminomethanimine

cn2h4

541

C₂H₅N

Aziridine

c2h5n

542

CH₂CHNH₂

aminoethene

543

CH₂NCH₃

N-methylmethanimine

nmm

544

CH₃CHNH

ethanimine

545

NH₂BHNH₂

diaminoborane

nh2bhnh2

546

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

547

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

548

CH₃NHCH₃

Dimethylamine

ch3nhch3

549

CH₃PHCH₃

dimethylphosphine

ch3phch3

550

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

551

(CH₃)₂NH₂⁺

dimethylammonium cation

dmam

552

CH₃CH₂NH₃⁺

ethylamine, protonated

pea

553

Li₂O⁺

dilithium oxide cation

li2o+

554

Li₂S

dilithium sulfide

li2s

555

CCO

Dicarbon monoxide

cco

556

CNO^-

fulminate

cno-

557

NCO^-

cyanate

nco-

558

SCN

thiocyanato radical

scn

559

SCN^-

thiocyanide anion

scn-

560

BO₂

Boron dioxide

bo2

561

BO₂^-

Boron dioxide anion

bo2-

562

BO₂⁺

Boron dioxide cation

bo2+

563

N₂O^-

Nitrous oxide anion

n2o-

564

N₂O⁺

Nitrous oxide cation

n2o+

565

NNS

Nitrogen sulfide

nns

566

PPO

Phosphorus oxide phosphide

ppo

567

CO₂^-

Carbon dioxide anion

co2-

568

CO₂⁺

Carbon dioxide cation

co2+

569

OCS⁺

Carbonyl sulfide cation

cos+

570

SiO₂

silicon dioxide

sio2

571

CS₂^-

Carbon disulfide anion

cs2-

572

CS₂⁺

Carbon disulfide cation

cs2+

573

TiO₂

Titanium dioxide

tio2

574

SiS₂

Silicon disulfide

sis2

575

GeS₂

Germanium disulfide

ges2

576

CSe₂

Carbon diselenide

cse2

577

SCTe

Carbon sulfide Telluride

scte

578

NO₂^-

Nitrogen dioxide anion

no2-

579

PO₂

Phosphorus dioxide

po2

580

PO₂^-

Phosphorus dioxide anion

po2-

581

PO₂⁺

Phosphorus dioxide cation

po2+

582

AsO₂

Aresenic dioxide

aso2

583

O₃^-

Ozone anion

o3-

584

O₃⁺

Ozone cation

o3+

585

SO₂^-

Sulfur dioxide anion

so2-

586

SO₂⁺

Sulfur dioxide cation

so2+

587

S₃^-

Sulfur trimer anion

s3-

588

S₃⁺

Sulfur trimer cation

s3+

589

TeO₂

Tellurium Dioxide

teo2

590

CS₂H⁺

Carbon disulfide, protonated

cs2h+

591

HNCO

Isocyanic acid

hnco

592

HOCN

cyanic acid

hocn

593

HNCS

Isothiocyanic acid

hncs

594

HSCN

thiocyanic acid

hscn

595

HCO₂^-

formate anion

hco2-

596

HNNO

nitrosoazane

hnno

597

HNNO⁺

Nitrous oxide, N-protonated

hnno+

598

NNOH⁺

Nitrous Oxide, O-protonated

nnoh+

599

HCOO

formate neutral radical

hcoo

600

HOCO⁺

Hydrocarboxyl cation

hoco+

601

HNO₂

Nitrous acid

hno2

602

HNO₂⁺

nitrous acid cation

hno2+

603

SO₂H⁺

protonated sulfur dioxide

so2h+

604

CH₂CO⁺

Ketene cation

ch2co+

605

HCCOH

ethynol

hccoh

606

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

607

NH₂NO

Nitrosamide

nh2no

608

CH₂O₂

Dioxirane

diox

609

H₂O₃

Hydrogen trioxide

h2o3

610

HSSSH

trisulfane

hsssh

611

NaOCH₃

Sodium methoxide

naoch3

612

CH₂BOH

hydroxy(methylene)borane

ch2boh

613

CH₃BO

Borane, methyloxo-

ch3bo

614

CH₂CHO

Vinyloxy radical

ch2cho

615

CH₃CO

Acetyl radical

ch3co

616

CH₃CO^-

Acetyl anion

ch3co-

617

CH₃CO⁺

acetyl cation

ch3co+

618

CH₂NOH

formaldoxime

ch2noh

619

CH₃NO

nitrosomethane

ch3no

620

CHONH₂

formamide

621

CNOH₃

1,2-oxaziridine

cnoh3

622

CHSNH₂

thioformamide

chsnh2

623

CH₂OOH

CH2OOH radical

ch2ooh

624

CH₃OO

methylperoxy radical

ch3oo

625

CH₃OO^-

methylperoxy anion

ch3oo-

626

CH₃OO⁺

methylperoxy cation

ch3oo+

627

CH₂CHOH

ethenol

ch2choh

628

CH₃CHS

Thioacetaldehyde

ch3chs

629

H₂CONH₂⁺

protonated formamide

h2conh2+

630

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

631

CH₂(OH)₂

methanediol

ch2o2h2

632

CH₃OOH

Methyl peroxide

ch3ooh

633

H₂OH₂CO

water formaldehyde dimer

h2oh2co

634

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

635

CH₃CH₂O

Ethoxy radical

ethoxy

636

CH₃CHOH⁺

acetaldehyde, protonated

ch3choh+

637

CH₃OCH₂

methoxymethyl radical

ch3och2

638

NH₂CH₂OH

aminomethanol

nh2ch2oh

639

CH₃SeCH₃

dimethylselenide

dmse

640

CH₃OHH₂O

methanol water dimer

ch3ohh2o

641

H₂OCH₃OH

water methanol dimer

h2och3oh

642

CuF₂

Copper difluoride

cuf2

643

ZnF₂

Zinc difluoride

znf2

644

FCN

Cyanogen fluoride

fcn

645

ClCN

chlorocyanogen

clcn

646

ICN

Cyanogen iodide

icn

647

BeF₂

Beryllium fluoride

bef2

648

MgF₂

Magnesium fluoride

mgf2

649

BeCl₂

Beryllium chloride

becl2

650

MgCl₂

Magnesium dichloride

mgcl2

651

CaCl₂

Calcium Chloride

cacl2

652

ZnCl₂

Zinc dichloride

zncl2

653

CaBr₂

Calcium dibromide

cabr2

654

CaF₂

Calcium difluoride

caf2

655

FCO

Carbonyl fluoride

fco

656

FCO⁺

Carbonyl fluoride cation

fco+

657

ClCO

carbonyl monochloride

clco

658

BrNO

Nitrosyl bromide

brno

659

INO

Nitrosyl iodide

ino

660

CF₂^-

Difluoromethylene anion

cf2-

661

CF₂⁺

Difluoromethylene cation

cf2+

662

SiF₂⁺

Silicon difluoride cation

sif2+

663

CCl₂

dichloromethylene

ccl2

664

CCl₂^-

dichloromethylene anion

ccl2-

665

CCl₂⁺

dichloromethylene cation

ccl2+

666

SiCl₂

Dichlorosilylene

sicl2

667

GeF₂

Germanium difluoride

gef2

668

CBr₂

dibromomethylene

cbr2

669

FOO

Dioxygen monofluoride radical

foo

670

ClOO

chloroperoxy radical

cloo

671

ClOO⁺

chloroperoxy cation

cloo+

672

OClO⁺

Chlorine dioxide cation

oclo+

673

ClS₂

Sulfur chloride

cls2

674

NF₂

Difluoroamino radical

nf2

675

NF₂⁺

Difluoroamino cation

nf2+

676

F₂O

Difluorine monoxide

f2o

677

SF₂^-

sulfur difluoride anion

sf2-

678

SF₂⁺

sulfur difluoride cation

sf2+

679

Cl₂O

Dichlorine monoxide

cl2o

680

SCl₂

Sulfur dichloride

scl2

681

BrOCl

Bromine hypochlorite

brocl

682

BrOBr

Bromine oxide

brobr

683

F₃^-

trifluoride anion

f3-

684

Cl₃^-

trichloride anion

cl3-

685

I₃^-

triiodide

i3-

686

HCCF⁺

fluoroacetylene cation

hccf+

687

HCCCl

Chloroacetylene

hcccl

688

HCCBr

bromoacetylene

hccbr

689

HFCO

formyl fluoride

hfco

690

HFCO⁺

formyl fluoride cation

hfco+

691

COHCl

Formyl chloride

cohcl

692

COHBr

Formyl bromide

cohbr

693

BHF₂

Difluoroborane

bhf2

694

BHCl₂

Borane, dichloro-

bhcl2

695

CHCl₂

dichloromethyl radical

chcl2

696

CHBr₂

dibromomethyl radical

chbr2

697

HOClO

Chlorous acid

hoclo

698

CH₂FCl

fluorochloromethane

ch2fcl

699

CH₂BrF

Methane, bromofluoro-

ch2fbr

700

CH₂FI

fluoroiodomethane

ch2fi

701

CH₂ClI

chloroiodomethane

ch2cli

702

CH₂BrI

bromoiodomethane

ch2bri

703

CH₂I₂

Diiodomethane

ch2i2

704

CH₂CHF⁺

fluoroethene cation

ch2chf+

705

C₂H₃Cl

Ethene, chloro-

ch2chcl

706

C₂H₃Br

vinyl bromide

c2h3br

707

C₂H₃I

Vinyl iodide

c2h3i

708

CH₃OCl

methyl hypochlorite

ch3ocl

709

CH₂CH₂Cl

2-chloroethyl radical

ch2ch2cl

710

CHClCH₃

1-chloroethyl radical

chclch3

711

C₂H₅F

fluoroethane

c2h5f

712

CH₃CH₂Cl

Ethyl chloride

c2h5cl

713

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

714

C₂H₅I

Ethyl iodide

c2h5i

715

KrF₂

Krypton difluoride

krf2

716

XeF₂

Xenon difluoride

xef2

717

B₄H₁₀

Tetraborane(10)

b4h10

718

C₄⁺

Carbon tetramer cation

c4+

719

C₄H₂

Diacetylene

c4h2

720

C₄H₂⁺

diacetlyene cation

c4h2+

721

C₂H₃CCH

1-Buten-3-yne

c2h3cch

722

C₄H₄

cyclobutadiene

cbd

723

H₂CCCCH₂

Butatriene

h2cccch2

724

C₄H₆

Cyclobutene

c822355

725

C₄H₆

Methylenecyclopropane

c6142730

726

CH₂CCHCH₃

1,2-Butadiene

butad12

727

CH₂CHCHCH₂

1,3-Butadiene

c106990

728

CH₃CCCH₃

2-Butyne

c503173

729

CHCCH₂CH₃

1-Butyne

c107006

730

CH₃CHCHCH₂

methylallyl radical

c4h7

731

C₄H₈

methylcyclopropane

mcp

732

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

733

CH₂CHCH₂CH₃

1-Butene

bute1

734

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

735

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

736

B(CH₃)₃

trimethylborane

bme3

737

Al(CH₃)₃

trimethyl aluminum

tma

738

C(CH₃)₃

Tert-butyl radical

tbutyl

739

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

740

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

741

CH₃CH(CH₃)CH₃

Isobutane

isobutane

742

SiH(CH₃)₃

trimethylsilane

trimsi

743

Li₃N

trilithium nitride

li3n

744

C₂N₂⁺

Cyanogen cation

c2n2+

745

P₄

Phosphorus tetramer

746

HCCCN

Cyanoacetylene

hcccn

747

C₃H₃N

acrylonitrile

ch2chcn

748

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

749

CH₃N₃

methyl azide

ch3n3

750

NH₂CCNH₂

Diaminoacetylene

daa

751

NH₂CH₂CN

Aminoacetonitrile

aan

752

CH₃NHN₂⁺

methyl azide, protonated

ch3nhn2+

753

CH₅N₃

Guanidine

guanidine

754

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

755

H₂NCHCHNH₂

diaminoethylene

dae

756

CH₆N₃⁺

guanidinium

ch6n3+

757

C₃H₇N

Cyclopropylamine

cpram

758

C₃H₇N

Azetidine

azet

759

C₄H₈

cyclobutane

cbutane

760

C₂H₈N₂

Ethylenediamine

ethdiam

761

CH₃NHNHCH₃

dimethyl hydrazine

dmh

762

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

763

N(CH₃)₃

Trimethylamine

trimeam

764

NH₂CH₂CH₂CH₃

1-Propanamine

pram1

765

P(CH₃)₃

trimethylphosphine

tmp

766

As(CH₃)₃

trimethyl arsine

tmas

767

(CH₃)₃NH⁺

protonated trimethyl amine

ptma

768

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

769

Li₂O₂

dilithium dioxide

li2o2

770

K₂O₂

dipotassium dioxide

k2o2

771

B₂O₂

Diboron dioxide

b2o2

772

CO₃

Carbon trioxide

co3

773

CO₃^--

carbonate

co3--

774

CS₃^--

Carbonotrithioate

cs3--

775

NO₃

Nitrogen trioxide

no3

776

NO₃^-

nitrate anion

no3-

777

NO₃⁺

nitrogen trioxide cation

no3+

778

SO₃^-

Sulfur trioxide anion

so3-

779

SO₃⁺

Sulfur trioxide cation

so3+

780

SeO₃

selenium trioxide

seo3

781

TeO₃

Tellurium trioxide

teo3

782

HCO₃^-

bicarbonate anion

hco3-

783

HSO₃

Hydroxysulfonyl radical

hso3

784

NH₂NO₂

nitramide

nh2no2

785

C₂H₂CO

cyclopropenone

c2h2co

786

HCCCHO

2-propynal

hcccho

787

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

788

H₂CO₃

Carbonic acid

h2co3

789

H₂CS₃

thiocarbonic acid

h2cs3

790

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

791

H₂SO₃

Sulfurous acid

h2so3

792

HOCH₂CN

cyanomethanol

hoch2cn

793

CH₃COO^-

acetate anion

ch3coo-

794

CH₃ONO

Methyl nitrite

ch3ono

795

NH₂COOH

Carbamic acid

nh2cooh

796

H₃BO₃

Boric acid

h3bo3

797

H₃CO₃⁺

carbonic acid, protonated

h3co3+

798

C₃H₄O

2-Propyn-1-ol

c107197

799

C₃H₄O

allenol

c9000071

800

C₃H₄O

Cyclopropanone

cpone

801

C₃H₄O

Methylketene

c6004440

802

NH₂CONH₂

Urea

urea

803

NH₂CONH₂⁺

Urea cation

urea+

804

NH₂CSNH₂

Thiourea

thiourea

805

C₂H₄O₂

1,3-dioxetane

c2h4o2

806

CH₃COOH

Acetic acid

ch3cooh

807

CH₃OCHO

methyl formate

ch3ocho

808

CHOCH₂OH

hydroxy acetaldehyde

haa

809

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

810

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

811

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

812

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

813

HCOOHH₂O

Formic acid water dimer

hcoohh2o

814

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

815

CH₃COCH₂

Acetonyl radical

ch3coch2

816

CH₂C(OH)NH₂

1-amino vinyl alchohol

ava

817

CH₃C(OH)=NH

Ethaninidic acid

eia

818

CH₃CHNOH

Acetaldoxime

acetaldoxime

819

CH₃CONH₂

Acetamide

acetamide

820

HCONHCH₃

N-methylformamide

nmfa

821

CH₃CSNH₂

Ethanethioamide

ch3csnh2

822

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

823

H₂NCOHNH₂⁺

urea, protonated

ureah+

824

C₂H₅OO

ethylperoxy radical

c2h5oo

825

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

826

C₃H₅OH

Cyclopropanol

cproh

827

C₃H₆O

2-Propen-1-ol

c107186

828

C₃H₆O

Acetone enol

enol

829

C₃H₆O

Oxetane

oxetane

830

C₃H₆O

Propylene oxide

prox

831

CH₃COCH₃^-

acetone anion

ch3coch3-

832

C₃H₆S

Thietane

thietane

833

C₃H₆S

Thiirane, methyl-

methiirane

834

CH₃CSCH₃

Thioacetone

ch3csch3

835

C₂H₆O₂

1,2-Ethanediol

ethdiol

836

CH₃OOCH₃

dimethylperoxide

dmp

837

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

838

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

839

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

840

HOCH₂CH₂NH₂

monoethanolamine

mea

841

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

842

CH₃OC₂H₅

Ethane, methoxy-

etome

843

C₃H₇SH

1-Propanethiol

prsh

844

CH₃CHSHCH₃

2-Propanethiol

isoprsh

845

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

846

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

847

Na₂F₂

Sodium Fluoride Dimer

na2f2

848

Na₂Cl₂

Disodium dichloride

na2cl2

849

C₂F₂

difluoroacetylene

c2f2

850

C₂Cl₂

dichloroacetylene

c2cl2

851

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

852

FNO₂

Nitryl fluoride

fno2

853

FONO

Nitrosyl hypofluorite

fono

854

ClNO₂

Nitryl chloride

clno2

855

ClONO

chlorine nitrite

clono

856

BrONO

Bromine nitrite

brono

857

N₂F₂

(Z)-Difluorodiazene

n2f2_z

858

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

859

COFCl

Carbonic chloride fluoride

cofcl

860

CCl₂O

Phosgene

cl2co

861

Cl₂CS

Thiophosgene

cl2cs

862

COBr₂

Carbonic dibromide

cobr2

863

BF₃

Borane, trifluoro-

bf3

864

BF₃^-

Borane, trifluoro- anion

bf3-

865

AlF₃

Aluminum trifluoride

alf3

866

BClF₂

Chlorodifluoroborane

bclf2

867

AlF₂Cl

Aluminum chloride difluoride

alclf2

868

ScF₃

Scandium trifluoride

ScF3

869

AlFCl₂

Aluminum dichloride fluoride

alcl2f

870

AlCl₃

Aluminum trichloride

alcl3

871

GaCl₃

Gallium trichloride

gacl3

872

BBr₃

Boron tribromide

bbr3

873

AlBr₃

Aluminum Bromide

albr3

874

ClO₃

Chlorine trioxide

clo3

875

ClO₃^-

chlorate anion

clo3-

876

BrO₃^-

Bromate anion

bro3-

877

CF₃

Trifluoromethyl radical

cf3

878

CF₃^-

Trifluoromethyl anion

cf3-

879

CF₃⁺

Trifluoromethyl cation

cf3+

880

SiF₃

Silicon trifluoride radical

sif3

881

SiF₃⁺

Silicon trifluoride cation

sif3+

882

CCl₃

Trichloromethyl radical

ccl3

883

CCl₃^-

Trichloromethyl anion

ccl3-

884

CCl₃⁺

Trichloromethyl cation

ccl3+

885

SiCl₃

trichlorosilyl radical

sicl3

886

SiCl₃⁺

trichlorosilyl cation

sicl3+

887

CBr₃

tribromomethyl radical

cbr3

888

FOOF

Perfluoroperoxide

foof

889

F₂SO

Thionyl Fluoride

f2so

890

ClOOCl

Dichlorine dioxide

cloocl

891

FSSF

Difluorodisulfane

fssf

892

S₂F₂

Thio-thionyl fluoride

s2f2

893

SOCl₂

thionyl chloride

socl2

894

SeOCl₂

selenium oxychloride

seocl2

895

NF₃^-

Nitrogen trifluoride anion

nf3-

896

NF₃⁺

Nitrogen trifluoride cation

nf3+

897

PF₃

Phosphorus trifluoride

pf3

898

AsF₃

Arsenic trifluoride

asf3

899

PCl₃

Phosphorus trichloride

pcl3

900

SbF₃

Antimony Trifluoride

sbf3

901

AsCl₃

Arsenous trichloride

ascl3

902

SbCl₃

Antimony Trichloride

sbcl3

903

PBr₃

Phosphorus tribromide

pbr3

904

AsBr₃

Arsenic tribromide

asbr3

905

NI₃

Nitrogen triiodide

ni3

906

PI₃

Phosphorus triiodide

pi3

907

ClSSCl

Disulfur dichloride

s2cl2

908

SF₃

Sulfur trifluoride

sf3

909

ClF₃

Chlorine trifluoride

clf3

910

BrF₃

Bromine trifluoride

brf3

911

IF₃

iodone trifluoride

if3

912

CHF₂Cl

difluorochloromethane

chf2cl

913

CHFCl₂

fluorodichloromethane

chfcl2

914

CDCl₃

trichloromethane-d

cdcl3

915

SiHCl₃

Trichlorosilane

sihcl3

916

CHF₂I

difluoroiodomethane

chf2i

917

CHBr₂F

dibromofluoromethane

chbr2f

918

CHFClI

fluorochloroiodomethane

chfcli

919

CHCl₂I

dichloroiodomethane

chcl2i

920

CHClBr₂

Methane, dibromochloro-

chclbr2

921

CHBr₃

bromoform

chbr3

922

CHI₃

Iodoform

chi3

923

NF₃H⁺

protonated nitrogen trifluoride

nf3h+

924

C₂H₂F₂

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

c2h2f2e

925

C₂H₂F₂

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

c2h2f2z

926

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

927

C₂H₂ClF

1-chloro-1-fluoroethylene

c2h2clf

928

CHFCHCl

(E)-1-chloro-2-fluoroethene

chfchcle

929

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

chfchclz

930

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

931

CHClCHCl

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

chclchcle

932

CHClCHCl

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

chclchclz

933

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

934

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

935

CH₃COF

Acetyl fluoride

ch3cof

936

CH₂ClCHO

chloroacetaldehyde

ch2clcho

937

CH₃COCl

Acetyl Chloride

ch3cocl

938

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

939

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

940

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

941

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

942

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

943

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

ch2brch2br

944

CH₂CFCH₃

2-fluoropropene

2fpro

945

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

946

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

947

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

948

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

949

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

950

CH₂FCH₂CH₃

1-Fluoropropane

prf1

951

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

952

CH₃CH₂CH₂Br

n-propyl bromide

prbr

953

CH₃CHBrCH₃

i-propyl bromide

iprbr

954

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

955

C₅H₅

cyclopentadienyl radical

c5h5

956

C₅H₅^-

cylopentadienyl anion

c5h5-

957

C₅H₆

1,3-Cyclopentadiene

c542927

958

C₅H₆

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

c78808

959

C₅H₆

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

c2004695

960

C₅H₆

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

c1574409

961

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

962

C₅H₆

Cyclopropylacetylene

c6746947

963

C₅H₆

Propellane

propellane

964

C₅H₇

1,3-pentadienyl radical

pdyl

965

C₅H₇

cyclopentenyl radical

cpyl

966

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

967

C₅H₈

1,2-Pentadiene

c591957

968

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

969

C₅H₈

1,3-Pentadiene, (E)-

c2004708

970

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

971

C₅H₈

1,4-Pentadiene

c591935

972

C₅H₈

1-pentyne

a1pentyne

973

C₅H₈

2,3-Pentadiene

c591968

974

C₅H₈

Cyclobutane, methylene-

c1120565

975

C₅H₈

Cyclopentene

c142290

976

C₅H₈

Ethenylcyclopropane

c693867

977

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

978

C₅H₁₀

1-Butene, 2-methyl-

c563462

979

C₅H₁₀

2-Butene, 2-methyl-

c513359

980

C₅H₁₀

2-Pentene, (E)-

c646048

981

C₅H₁₀

2-Pentene, (Z)-

c627203

982

C₅H₁₀

Cyclopentane

c287923

983

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

984

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

985

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

986

C₅H₁₂

Butane, 2-methyl-

buta2

987

C₅H₁₂

Pentane

pentane

988

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

989

Si(CH₃)₄

tetramethylsilane

tms

990

N₂O₃

Dinitrogen trioxide

n2o3

991

C₃H₂N₂

Malononitrile

c3h2n2

992

CH₂N₄

1H-Tetrazole

1htz

993

C₃H₃N₂

imidazolyl radical

994

C₃H₃N₂^-

imidizolyl anion

im-

995

C₂H₃N₃

1H-1,2,4-Triazole

c288880

996

C₄H₄N

pyrrolide radical

c4h4n

997

C₄H₄N^-

pyrrolide anion

c4h4n-

998

C₃H₄N₂

1H-Imidazole

1himidaz

999

C₃H₄N₂

1H-Pyrazole

1hpyraz

1000

C₃H₄N₂

2H-Imidazole

imid2h

1001

C₃H₄N₂

4H-Imidazole

imid4h

1002

C₄H₅N

(E)-2-Butenenitrile

c627269

1003

C₄H₅N

(Z)-2-Butenenitrile

c1190767

1004

C₄H₅N

2H-pyrrole

pyrrole2

1005

C₄H₅N

3H-pyrrole

pyrrole3

1006

C₄H₅N

Cyclopropanecarbonitrile

c5500210

1007

C₄H₅N

Pyrrole

pyrrole

1008

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

1009

C₄H₆N⁺

pyrrole, alpha-protonated

appyr

1010

C₄H₆N⁺

pyrrole, beta-protonated

bppyr

1011

C₄H₆N⁺

pyrrole, protonated

ppyr

1012

C₃H₆N₂

3-Aminopropionitrile

c151188

1013

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

1014

CH₃CH₂CH₂CN

Butanenitrile

c109740

1015

C₅H₈

Bicyclo[2.1.0]pentane

c185944

1016

C₅H₈

Spiropentane

c157404

1017

C₄H₉N

Cyclobutylamine

cbam

1018

C₄H₉N

Pyrrolidine

pyrrolidine

1019

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

1020

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

1021

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

1022

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

1023

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

1024

NH(C₂H₅)₂

diethylamine

dea

1025

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

1026

C₃O₂⁺

Carbon suboxide cation

c3o2+

1027

MgCO₃

Magnesium Carbonate

mgco3

1028

BeCO₃

Beryllium Carbonate

beco3

1029

CaCO₃

Calcium Carbonate

caco3

1030

ONONO

Nitrosyl nitrite

onono

1031

PO₄^---

phosphate

po4---

1032

SO₄^--

sulfate

so4--

1033

HOONO₂

peroxy nitric acid

hoono2

1034

HSO₄^-

bisulfate anion

hso4-

1035

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

1036

C₃H₂O₂

Propiolic acid

c3h2o2

1037

CHOCOOH

oxo acetic acid

oaa

1038

CHOOCHO

diformyl ether

choocho

1039

H₂SO₄

Sulfuric acid

h2so4

1040

H₂SeO₄

Selenic acid

h2seo4

1041

C₃H₃NO

Oxazole

oxazole

1042

C₃H₃NS

Thiazole

thiazole

1043

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

1044

CH₃NO₃

Methyl nitrate

ch3no3

1045

H₃PO₄

Phosphoric Acid

h3po4

1046

C₄H₄O⁺

Furan cation

furan+

1047

CH₃COCCH

3-butyn-2-one

c1423605

1048

C₄H₄S

Thiophene

furans

1049

C₄H₄Se

selenophene

c4h4se

1050

C₃H₄O₂

β–Propiolactone

beta

1051

C₃H₄O₂

2-Propenoic acid

propenoic2

1052

C₃H₄O₂

Methyl glyoxal

megly

1053

C₃H₄O₂

propanedial

1054

C₃H₄O₂

propenalol

1055

HOCHCCHOH

allenediol

aldiol

1056

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

1057

C₂H₄O₃

trioxolane124

triox

1058

HOCH₂COOH

Hydroxyacetic acid

hac

1059

CH₂CHCONH₂

Acrylamide

c79061

1060

CH₃OCH₂CN

Methoxyacetonitrile

c1738369

1061

CH₅N₃S

Hydrazinecarbothioamide

c79196

1062

H₂NCH₂COOH

Glycine

glycine

1063

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

1064

C₄H₆O

cis-2-butenal

butenal2c

1065

C₄H₆O

Cyclobutanone

cbutone

1066

C₄H₆O

Furan, 2,3-dihydro-

furan23h

1067

C₄H₆O

Furan, 2,5-dihydro-

furan25h

1068

CH₂CHOCHCH₂

Vinyl ether

vinylether

1069

CHOCHCHCH₃

2-Butenal

butenal2

1070

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

1071

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

1072

C₂H₆N₂O

Urea, methyl-

c598505

1073

C₃H₆O₂

1,3-Dioxolane

dioxolane

1074

CH₃CH₂COOH

Propanoic Acid

propanoic

1075

CH₃COOCH₃

methyl acetate

aame

1076

HCOOC₂H₅

Ethyl formate

faee

1077

C₂H₆O₂S

Dimethyl sulfone

c67710

1078

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

1079

C₃H₇NO

dimethylformamide

dmf

1080

C₃H₇NO

Propanamide

propanam

1081

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

1082

C₄H₈O

Cyclobutanol

c2919235

1083

C₄H₈O

Furan, tetrahydro-

thf

1084

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

1085

CH₃COCH₂CH₃

2-Butanone

buta2one

1086

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

1087

CHOCH₂CH₂CH₃

Butanal

butanal

1088

C₄H₈S

Thiophene, tetrahydro-

tht

1089

C₃H₈O₂

1,3-Propanediol

c504632

1090

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

1091

C₃H₈O₂

Methane, dimethoxy-

c109875

1092

C₃H₈O₂

Propylene glycol

c57556

1093

C₃H₈S₂

1,3-Propanedithiol

c109808

1094

C₄H₁₀O

1-Butanol

butanol1

1095

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

1096

C₄H₁₀O

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

butanol2

1097

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

1098

C₄H₁₀O

Methyl propyl ether

meopr

1099

C₄H₁₀O

Propane, 2-methoxy-

c598538

1100

C₄H₁₀O⁺

1-Butanol cation

butanol1+

1101

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

tbush

1102

C₂H₅SC₂H₅

Diethyl sulfide

etset

1103

C₄H₉SH

1-Butanethiol

bush

1104

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

1105

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

1106

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

1107

FNO₃

Fluorine nitrate

fno3

1108

ClONO₂

Chlorine nitrate

clono2

1109

BrONO₂

Bromine nitrate

brono2

1110

TiCl₄

Titanium tetrachloride

ticl4

1111

ClO₄^-

perchlorate anion

clo4-

1112

BF₄^-

tetrafluoroboron anion

bf4-

1113

ClFO₃

Perchloryl fluoride

clfo3

1114

SO₂F₂

Sulfuryl fluoride

so2f2

1115

SO₂Cl₂

Sulfuryl chloride

so2cl2

1116

F₃NO

Nitrogen trifluoride oxide

f3no

1117

F₃PO

Phosphoryl fluoride

pf3o

1118

Cl₃PO

Phosphoryl chloride

pcl3o

1119

CF₄

Carbon tetrafluoride

cf4

1120

SiF₄

Silicon tetrafluoride

sif4

1121

TiF₄

Titanium tetrafluoride

tif4

1122

CFCl₃

Trichloromonofluoromethane

cfcl3

1123

CCl₄⁺

Carbon tetrachloride cation

ccl4+

1124

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

1125

SiCl₄

Silane, tetrachloro-

sicl4

1126

CBrCl₂F

bromodichlorofluoromethane

cbrcl2f

1127

CF₃I

trifluoroiodomethane

cf3i

1128

CBrCl₃

Methane, bromotrichloro-

cbrcl3

1129

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

1130

GeCl₄

Germanium Tetrachloride

gecl4

1131

CBr₂ClF

dibromochlorofluoromethane

cbr2clf

1132

CBr₂Cl₂

dibromodichloromethane

cbr2cl2

1133

CCl₃I

trichloroiodomethane

ccl3i

1134

CFBr₃

fluorotribromomethane

cfbr3

1135

CFClBrI

fluorochlorobromoiodomethane

cfclbri

1136

CBr₃Cl

tribromochloromethane

cbr3cl

1137

CF₂I₂

difluorodiiodomethane

cf2i2

1138

CBr₄

Carbon tetrabromide

cbr4

1139

CCl₂I₂

dichlorodiiodomethane

ccl2i2

1140

SiBr₄

Silicon tetrabromide

sibr4

1141

CBr₃I

tribromoiododmethane

cbr3i

1142

GeBr₄

Germanium tetrabromide

gebr4

1143

CI₄

tetraiodomethane

ci4

1144

SiI₄

silicon tetraiodide

sii4

1145

ClOF₃

Chlorine trifluoride oxide

clof3

1146

SeF₄

Selenium tetrafluoride

sef4

1147

SCl₄

Sulfur tetrachloride

scl4

1148

C₂HF₃

Trifluoroethylene

c2hf3

1149

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

1150

CHClCCl₂

Trichloroethylene

chclccl2

1151

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

1152

HClO₄

perchloric acid

hclo4

1153

HSO₃F

Fluorosulfonic acid

hso3f

1154

CF₃OH

trifluoromethanol

cf3oh

1155

CHClCCHCl

1,3-dichloroallene

chclcchcl

1156

CHCl₂CHO

dichloroacetaldehyde

chcl2cho

1157

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

1158

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

1159

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

ch2fchf2

1160

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

1161

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

1162

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

1163

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

1164

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

1165

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

1166

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

1167

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

1168

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

1169

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

1170

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

1171

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

1172

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

1173

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

1174

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

1175

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

1176

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

1177

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

1178

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

1179

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

1180

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

bute2cl1

1181

CH₃CClCHCH₃

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

bute2cl2e

1182

CH₃CClCHCH₃

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

bute2cl2z

1183

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

1184

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

1185

C₄H₉F

1-fluorobutane

butaf1

1186

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

1187

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

1188

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

1189

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

1190

XeF₄

Xenon tetrafluoride

xef4

1191

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

1192

NH₃BF₃

Amminetrifluoroboron

nh3bf3

1193

C₆H₂

hexatriyne

c6h2

1194

C₆H₄

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

c6h4e

1195

C₆H₄

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

c6h4z

1196

C₆H₄

Benzyne

benzyne

1197

C₆H₅

phenyl

1198

C₆H₅^-

phenyl anion

phenyl-

1199

C₆H₆

Prismane

prismane

1200

C₆H₆

1,2,4,5-Hexatetraene

ht1245

1201

C₆H₆

2,4-Hexadiyne

hexadiyne

1202

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1203

C₆H₆

Benzvalene

1204

C₆H₆

Dewar Benzene

dewar

1205

C₆H₆

Hexa-1,5-diene-3-yne

hdy153

1206

C₆H₆

Trimethylenecycopropane

tmcp

1207

C₆H₆⁺

Benzene cation

c6h6+

1208

C₆H₇⁺

benzene, protonated

c6h7+

1209

C₆H₈

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

c821078

1210

C₆H₈

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

c59660650

1211

C₆H₈

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

hexatri135

1212

C₆H₈

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

hetr234c

1213

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1214

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1215

C₆H₈

3-Methylenecyclopentene

c930267

1216

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1217

C₆H₈

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

c30830207

1218

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1219

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1220

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1221

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1222

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1223

C₆H₁₀

1,5-Hexadiene

c592427

1224

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1225

C₆H₁₀

1-Hexyne

hexyne1

1226

C₆H₁₀

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

hexdi24ee

1227

C₆H₁₀

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

hexdi24ez

1228

C₆H₁₀

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

hexdi24zz

1229

C₆H₁₀

2-Hexyne

c764352

1230

C₆H₁₀

3-Hexyne

hexyne3

1231

C₆H₁₀

cyclohexene

1232

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1233

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1234

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1235

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1236

C₆H₁₂

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

dmcb12t

1237

C₆H₁₂

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

dmcb13t

1238

C₆H₁₂

(E)-2-Hexene

e2hexene

1239

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1240

C₆H₁₂

(E)-hex-3-ene

e3hexene

1241

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1242

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1243

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1244

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1245

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1246

C₆H₁₂

3-methylenepentane

c760214

1247

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1248

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1249

C₆H₁₂

Cyclohexane

cyclohexane

1250

C₆H₁₂

Cyclopentane, methyl-

c96377

1251

C₆H₁₂

Ethylcyclobutane

c4806615

1252

C₆H₁₂

hex-1-ene

hexene1

1253

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1254

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1255

C₆H₁₄

Hexane

hexane

1256

C₆H₁₄

Pentane, 2-methyl-

penta2

1257

C₆H₁₄

Pentane, 3-methyl-

penta3

1258

C₄N₂

2-Butynedinitrile

c4n2

1259

N₃P₃

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

n3p3

1260

C₄H₂N₂

Fumaronitrile

c4h2n2

1261

C₂H₂N₄

sym-tetrazine

ttz

1262

C₃H₃N₃

1,3,5-Triazine

triazine135

1263

CH₃N₅

5-Aminotetrazole

c4418615

1264

C₄H₄N₂

1,3-Diazine

diazine13

1265

C₄H₄N₂

Pyrazine

pyrazine

1266

C₄H₄N₂

Pyridazine

pyridazine

1267

C₄H₄N₂

Succinonitrile

c110612

1268

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1269

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1270

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1271

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1272

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1273

C₅H₅N

Pyridine

pyridine

1274

B₃N₃H₆

borazine

1275

C₆H₆

Fulvene

fulvene

1276

C₅H₆N⁺

Pyridinium

c5h6n

1277

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1278

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1279

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1280

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1281

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1282

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1283

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1284

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1285

C₅H₉N

Pentanenitrile

c110598

1286

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1287

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1288

C₅H₁₁N

Cyclopentanamine

cypentam

1289

C₅H₁₁N

Piperidine

piper

1290

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1291

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1292

Li₂CO₃

Lithium Carbonate

li2co3

1293

Na₂CO₃

Sodium Carbonate

na2co3

1294

C₂O₄^--

oxalate anion

c2o4

1295

MgSO₄

Magnesium Sulfate

mgso4

1296

C₂H₂O₄

Oxalic Acid

oxalic

1297

C₂H₃NO₃

Oxamic acid

oxamic

1298

C₄H₄O₂

2(5H)-Furanone

furanone

1299

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1300

C₂H₄N₂O₂

Oxalamide

oxalamide

1301

C₂H₄N₂S₂

Ethanedithioamide

c79403

1302

C₂H₄CO₃

Ethylene carbonate

etco3

1303

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1304

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1305

C₄H₅NO

3-Methylisoxazole

isox3m

1306

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1307

C₄H₅NS

4-Methylthiazole

c693958

1308

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1309

C₅H₆O

2-methylfuran

furan2m

1310

C₅H₆O

3-Methylfuran

furan3m

1311

C₅H₆O

Pentadienal

pdal

1312

C₅H₆S

Thiophene, 2-methyl-

c554143

1313

C₅H₆S

Thiophene, 3-methyl-

c616444

1314

C₄H₆O₂

2,3-Butanedione

c431038

1315

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1316

C₄H₆O₂

Crotonic Acid

crot

1317

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1318

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1319

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1320

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1321

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1322

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1323

C₄H₆OS

Vinyl sulfoxide

c1115157

1324

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1325

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1326

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1327

C₃H₆S₃

1,3,5-Trithiane

c3h6s3

1328

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1329

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1330

C₄H₇NO

2-Pyrrolidinone

c616455

1331

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1332

C₄H₇NO

Methacrylamide

c79390

1333

C₄H₇NO

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

c1120645

1334

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1335

C₃H₇ONO

Propyl nitrite

prono

1336

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1337

CH₃CH(NH₂)COOH

Alanine

alanine

1338

CH₃NHCH₂COOH

Sarcosine

sarcosine

1339

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1340

NH₂COOC₂H₅

Urethane

urethane

1341

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1342

C₅H₈O

Cyclopentanone

c120923

1343

C₅H₈O

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

c1487156

1344

C₅H₈O

Methyl cyclopropyl ketone

c765435

1345

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1346

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

c96311

1347

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1348

C₄H₈O₂

1,3-Dioxane

dioxan13

1349

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1350

C₄H₈O₂

1,4-Dioxane

dioxan14

1351

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1352

C₄H₈OS

s-Ethyl thioacetate

c625605

1353

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1354

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1355

C₄H₉NO

Butanamide

c541355

1356

C₄H₉NO

Propanamide, 2-methyl-

c563837

1357

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1358

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1359

C₅H₁₀O

2-methylbutyraldehyde

2meba

1360

C₅H₁₀O

2-Pentanone

mpk

1361

C₅H₁₀O

3-Pentanone

dek

1362

C₅H₁₀O

Cyclopentanol

c96413

1363

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1364

C₅H₁₀O

Pentanal

pal

1365

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1366

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1367

C₅H₁₀S

Cyclopentanethiol

c1679078

1368

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1369

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1370

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1371

C₄H₁₀O₂

1,3-Butanediol

budiol13

1372

C₄H₁₀O₂

1,4-Butanediol

budiol14

1373

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1374

C₄H₁₀OS

Diethyl sulfoxide

c70291

1375

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1376

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1377

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1378

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1379

C₅H₁₂O

1-Pentanol

pentanol1

1380

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1381

C₅H₁₂O

2-Pentanol

peol2

1382

C₅H₁₂O

3-Pentanol

pentan3ol

1383

C₅H₁₂O

Butane, 1-methoxy-

meobu

1384

C₅H₁₂O

Propane, 1-ethoxy-

proet

1385

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1386

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1387

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1388

C₅H₁₂S

1-Pentanethiol

c110667

1389

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1390

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1391

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1392

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1393

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1394

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1395

C₅H₁₂S

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

c6163640

1396

C₄F₂

difluorobutadiyne

c4f2

1397

ClCOClCO

Oxalyl chloride

oxcl

1398

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1399

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1400

B₂F₄

Diboron tetrafluoride

b2f4

1401

B₂Cl₄

Diboron tetrachloride

b2cl4

1402

C₂F₄

Tetrafluoroethylene

c2f4

1403

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1404

C₂ClF₃

Ethene, chlorotrifluoro-

c2f3cl

1405

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

1406

CFClCClF

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

cfclcclf

1407

CFClCFCl

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

cfclcfcl

1408

C₂FCl₃

fluorotrichloroethene

c2fcl3

1409

C₂Cl₄

Tetrachloroethylene

c2cl4

1410

C₂Br₄

tetrabromoethene

c2br4

1411

CF₃OF

Trifluoromethylhypofluorite

cf3of

1412

SiF₅^-

silicon pentafluoride anion

sif5-

1413

SOF₄

Sulfur tetrafluoride oxide

sof4

1414

AsF₅

Arsenic pentafluoride

asf5

1415

PCl₅

Phosphorus pentachloride

pcl5

1416

SF₅

Sulfur pentafluoride

sf5

1417

SF₅⁺

pentafluoro sulfur cation

sf5+

1418

SbCl₅

Antimony pentachloride

sbcl5

1419

BrF₅

bromine pentafluoride

brf5

1420

ClF₅

chlorinepentafluoride

clf5

1421

IF₅

pentafluoroiodine

if5

1422

CF₃CHO

trifluoroacetaldehyde

cf3cho

1423

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1424

CHFClCHClF

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

chfclchclf

1425

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1426

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1427

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1428

CHFClCHFCl

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

chfclchfcl

1429

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

1430

CHCl₂CHCl₂

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

chcl2chcl2

1431

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

1432

CF₃COOH

trifluoroacetic acid

cf3cooh

1433

C₄H₃ClO

Furan, 2-chloro

fur2cl

1434

C₄H₃ClO

Furan,3-chloro

fur3cl

1435

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1436

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1437

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1438

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1439

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1440

C₄H₈Cl₂

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

c2211678

1441

C₄H₈Cl₂

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

c4028562

1442

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1443

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1444

C₄H₈O₂

Butanoic acid

bua

1445

C₆H₅CH₂

benzyl radical

benzyl

1446

C₇H₇⁺

cycloheptatrienyl cation

c7h7+

1447

C₆H₅CH₃

toluene

1448

C₇H₈

cycloheptatriene

cht

1449

C₇H₈

Norbornadiene

norbor

1450

C₇H₈

Quadricyclane

qucy

1451

C₇H₁₂

Norbornane

nor

1452

C₇H₁₄

cycloheptane

c7h14

1453

C₇H₁₆

2-methylhexane

2mhex

1454

C₇H₁₆

3-methylhexane

hex3m

1455

C₇H₁₆

heptane

1456

CH(CN)₃

tricyanomethane

mecn3

1457

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

1458

C₆H₇N

2-Methylpyridine

1459

C₆H₅NH₂

aniline

1460

C₆H₁₃N

2-Methylpiperidine

pip2m

1461

C₆H₁₃N

cyclohexanamine

cham

1462

C₆H₁₅N

triethylamine

tea

1463

N₂O₅

Dinitrogen pentoxide

n2o5

1464

C₄H₂O₃

Maleic Anhydride

malan

1465

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1466

C₆H₅O

phenoxy radical

phenoxy

1467

C₅H₅NO

2(1H)-Pyridinone

c72762006

1468

C₅H₅NO

2(3H)-Pyridinone

c9000048

1469

C₅H₅NO

2(5H)-Pyridinone

c9000037

1470

C₅H₅NO

2-Pyridinol

c109104

1471

C₅H₅NO

3(2H)-Pyridinone

c9000004

1472

C₅H₅NO

3(4H)-Pyridinone

c9000026

1473

C₅H₅NO

3(6H)-Pyridinone

c9000015

1474

C₅H₅NO

3-Pyridinol

c109002

1475

C₅H₅NO

4(1H)-Pryidinone

c9000060

1476

C₅H₅NO

4(3H)-Pryidinone

c9000059

1477

C₅H₅NO

4-Pyridinol

c626642

1478

C₆H₅OH

phenol

1479

C₆H₆O

2,4-Cyclohexadienone

c24599573

1480

C₆H₆O

2,5-Cyclohexadienone

c5664335

1481

C₆H₅SH

Benzenethiol

phsh

1482

HO₂CCHNH₂CH₂OH

Serine

serine

1483

C₅H₈O₂

Acetylacetone

acac

1484

C₄H₈O₂S

Sulfolane

sulfolane

1485

C₇H₁₀

Norbornene

norbornene

1486

CH(C₂H₃)₃

trivinyl methane

tvm

1487

C₆H₁₀O

cyclohexanone

chexo

1488

C₆H₁₂O

hexanal

c6h12o

1489

C₃H₇OC₃H₇

di-n-propyl ether

propr

1490

F₂CCCF₂

tetrafluoroallene

pfa

1491

CF₃COO^-

trifluoro acetate anion

cf3coo-

1492

CF₃COF

trifluoroacetyl fluoride

cf3cof

1493

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1494

PF₆

Hexafluorophosphate neutral

pf6

1495

PF₆^-

Hexafluorophosphate ion

pf6-

1496

SeF₆

Selenium hexafluoride

sef6

1497

SF₅Cl

sulfur chloropentafluoride

sf5cl

1498

CF₃CHF₂

pentafluoroethane

cf3chf2

1499

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1500

CF₃CHCl₂

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

cf3chcl2

1501

CHCl₂CClF₂

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

chcl2cclf2

1502

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1503

C₆H₅F

Fluorobenzene

bzf

1504

C₆H₅Cl

chlorobenzene

bzcl

1505

C₆H₅Br

bromobenzene

bzbr

1506

C₈H₆

Calicene

calicene

1507

C₆H₅CCH

phenylacetylene

phac

1508

C₈H₆

benzocyclobutadiene

bcbd

1509

C₈H₆

Pentalene

pentalene

1510

C₆H₅CHCH₂

Styrene

styrene

1511

C₈H₈

cyclooctatetraene

cot

1512

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1513

CH₃C₆H₄CH₃

meta-xylene

mxylene

1514

CH₃C₆H₄CH₃

paraxylene

pxylene

1515

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1516

C₈H₁₆

cyclooctane

cyclooct

1517

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1518

C₈H₁₈

Octane

c8h18

1519

C₆H₅CN

phenyl cyanide

phcn

1520

C₆H₁₂N₂

Triethylenediamine

ted

1521

C₄O₄^--

squarate dianion

c4o4--

1522

S₄N₄

Tetrasulfur tetranitride

s4n4

1523

S₈

Octasulfur

1524

C₆H₄O₂

parabenzoquinone

pbq

1525

C₄H₄N₂O₂

Uracil

uracil

1526

C₆H₅OCH₃

Anisole

anisole

1527

C₅H₉NO₂

Proline

proline

1528

C₆H₁₂O₂

Methyl pivalate

c598981

1529

C₆H₁₂O₂

Hexanoic acid

hexa

1530

C₄F₄

tetrafluorcyclobutadiene

c4f4

1531

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1532

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1533

CF₂ClCF₂Cl

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

cf2clcf2cl

1534

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1535

CF₂ClCFCl₂

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

cf2clcfcl2

1536

CF₃CCl₃

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

cf3ccl3

1537

C₂F₆

hexafluoroethane

c2f6

1538

C₂Cl₆

hexachloroethane

c2cl6

1539

IF₇

Iodine heptafluoride

if7

1540

C₆H₄F₂

metadifluorobenzene

mdfb

1541

C₆H₄F₂

orthodifluorobenzene

odfb

1542

C₆H₄F₂

1,4-difluorobenzene

pdfb

1543

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1544

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1545

C₆H₄Cl₂

1,4-dichlorobenzene

dcb14

1546

C₆H₅NO

nitrosobenzene

bzno

1547

C₉H₈

Indene

indene

1548

C₉H₈

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

snt

1549

C₉H₁₂

n-propyl benzene

prbz

1550

C₉H₂₀

Nonane

nonane

1551

C(CN)₄

tetracyanomethane

c5n4

1552

C₅H₄N₄

purine

1553

C₈H₇N

Indole

indole

1554

C₃H₃N₃O₃

cyanuric acid

cyanuric

1555

C₆H₅NO₂

Nitrobenzene

c6h5no2

1556

C₆H₅COOH

benzoic acid

benzo

1557

CH₃COC₆H₅

acetophenone

acph

1558

C₃Cl₃N₃

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

c3cl3n3

1559

C₃F₆

hexafluoropropene

c3f6

1560

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1561

C₈H₁₈O

1-Octanol

octanol

1562

C₁₀H₈

Azulene

azu

1563

C₁₀H₈

naphthalene

naph

1564

C₁₀H₁₀

bullvalene

bullv

1565

C₁₀H₁₆

adamantane

1566

C₆N₄

Tetracyanoethylene

tcne

1567

C₆N₄^-

tetracyanoethylene anion

tcne-

1568

C₁₀H₂₂

Decane

decane

1569

C₄F₆

perfluorobutadiene

c4f6

1570

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1571

C₃F₈

perfluoropropane

c3f8

1572

Fe(CO)₅

Iron pentacarbonyl

ipc

1573

Fe(C₅H₅)₂

ferrocene

fecp2

1574

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1575

C₁₂H₈

Acenaphthylene

acenaph

1576

C₁₂H₈

biphenylene

biph

1577

C₁₂H₁₀

biphenyl

1578

C₁₂H₁₀

Heptalene

heptalene

1579

C₆H₁₂O₆

Inositol

inositol

1580

C₆F₆

hexafluorobenzene

c6f6

1581

S₂F₁₀

disulphur decafluoride

s2f10

1582

C₁₄H₁₀

Anthracene

anth

1583

C₁₄H₁₀

Phenanthrene

phenanthrene

1584

C₁₄H₁₄

Bibenzyl

bibenzyl

1585

C₁₂H₁₀N₂

azobenzene

1586

C₆H₅COC₆H₅

benzophenone

1587

C₁₆H₁₀

Pyrene

pyrene

1588

C₁₈H₁₂

Tetracene

tetracene

1589

C₁₉H₁₆

Triphenylmethane

tpm

1590

C₂₄H₁₂

Coronene

coronene

1591

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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