CCCBDB List of Species with completed calculations

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List of which calculations are completed at B2PLYP=FULLultrafine /6-311+G(3df,2p)

Jump to calculations not yet done

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
3	He	Helium atom	¹S	K_h
4	He⁺	Helium atom cation	²S	K_h
5	HeH⁺	Helium hydride cation	¹Σ	C_∞v
6	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
7	K	Potassium atom	²S	K_h
8	KH	Potassium hydride	¹Σ	C_∞v
9	MgH	magnesium monohydride	²Σ	C_∞v
10	ZnH⁺	Zinc, protonated
11	BeH₂⁺	Beryllium dihydride cation
12	Al^-	Aluminum atom anion	³P	K_h
13	Al⁺	Aluminum atom cation	¹S	K_h
14	Ga	Gallium atom	²P
15	Ga^-	Gallium atom anion	³P	O_h
16	Ga⁺	Gallium atom cation	¹S
17	GaH	Gallium monohydride	¹Σ	C_∞v
18	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
19	BH₃⁺	boron trihydride cation	²E^'	D_3h
20	BH₃⁺	boron trihydride cation	²B₂	C_2v
21	BH₃⁺	boron trihydride cation		C_2v
22	AlH₃^-	aluminum trihydride anion		C_3v
23	BH₄^-	borohydride anion	¹A₁	T_d
24	C	Carbon atom	³P₀	K_h
25	Si^-	Silicon atom anion	⁴S	K_h
26	Ge	Germanium atom	³P	K_h
27	Ge^-	Germanium anion	⁴S	K_h
28	Ge⁺	Germanium cation	²P	K_h
29	CH	Methylidyne	²Π_1/2	C_∞v
30	SiH	Silylidyne	²Π	C_∞v
31	GeH	germylidene	²Π	C_∞v
32	CH₂^-	methylene anion	²B₁	C_2v
33	GeH₂	germylene	¹A₁	C_2v
34	SiH₃	Silyl radical	²A₁	C_3v
35	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
36	GeH₃	Germyl radical	²A₁	C_3v
37	GeH₃⁺	germyl cation	¹A₁^'	D_3h
38	CH₄^-	Methane anion	²A₁	C_3v
39	SiH₂D₂	silane-d2
40	SiH₄⁺	Silane cation	²B₁	C_2v
41	GeH₄	Germane	¹A₁	T_d
42	SiH₅⁺	Silane, protonated
43	N	Nitrogen atom	⁴S	K_h
44	V⁺	Vanadium atom cation	⁵D	K_h
45	As	Arsenic atomic	⁴S	K_h
46	As^-	Arsenic anion	³P	K_h
47	As⁺	Arsenic cation	³P	K_h
48	NH	Imidogen	¹Δ⁺	C_∞v
49	PH	phosphorus monohydride	³Σ^-	C_∞v
50	AsH	Arsenic monohydride	³Σ	C_∞v
51	NH₂	Amino radical	²B₁	C_2v
52	NH₂⁺	Amino cation	³B₁	C_2v
53	NH₂⁺	Amino cation	¹A₁	C_2v
54	PH₃	Phosphine	¹A₁	C_3v
55	PH₃⁺	Phosphine cation	²A₁	C_3v
56	AsH₃	Arsine	¹A₁	C_3v
57	AsH₃⁺	Arsine cation	²A₁	C_3v
58	AsH₄⁺	Arsonium
59	NH₄	Ammonium radical
60	PH₄	Phosphoranyl radical
61	O	Oxygen atom	³S	K_h
62	S	Sulfur atom
63	Se	Selenium atom	³P	K_h
64	Se^-	Selenium atom anion	²P	K_h
65	Se⁺	Selenium atom cation	⁴S	K_h
66	OH	Hydroxyl radical	²Π	C_∞v
67	OH⁺	hydoxyl cation	³Σ	C_∞v
68	HS^-	mercapto anion	¹Σ	C_∞v
69	HS⁺	sulfur monohydride cation	³Σ	C_∞v
70	CrH	Chromium hydride	⁶Σ	C_∞v
71	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
72	HSe	Selenium monohydride	²Π	C_∞v
73	HSe^-	selenium monohydride anion	¹Σ	C_∞v
74	HSe⁺	selenium monohydride cation	³Σ	C_∞v
75	H₂O	Water	¹A₁	C_2v
76	H₂O^-	water anion	²A₁	C_2v
77	H₂O^-	water anion	²A^'	C_s
78	H₂O⁺	water cation	²B₁	C_2v
79	HDO	Water-d1	¹A₁	C_2v
80	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
81	H₂Se	Hydrogen selenide	¹A₁	C_2v
82	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
83	H₃S⁺	Sulfonium cation	¹A₁	C_3v
84	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
85	F	Fluorine atom	²P	K_h
86	Cl	Chlorine atom	²P	K_h
87	Br	Bromine atom	²P	K_h
88	Br^-	Bromine atom anion	¹S	K_h
89	Br⁺	Bromine atom cation	³P	K_h
90	HF	Hydrogen fluoride	¹Σ	C_∞v
91	HF^-	hydrogen fluoride anion	²Σ	C_∞v
92	HF⁺	hydrogen fluoride cation	²Π	C_∞v
93	HCl	Hydrogen chloride	¹Σ	C_∞v
94	HCl^-	hydrogen chloride anion	²Σ	C_∞v
95	HCl⁺	hydrogen chloride cation	²Π	C_∞v
96	HBr	hydrogen bromide	¹Σ	C_∞v
97	HBr^-	hydrogen bromide anion	²Σ	C_∞v
98	HBr⁺	hydrogen bromide cation	²Π	C_∞v
99	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
100	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
101	Ne	Neon atom
102	Kr	Krypton atom	¹S	K_h
103	Kr⁺	Krypton cation	²P	K_h
104	HeLi⁺	Helium Lithium cation
105	ArH⁺	Argon hydride cation	¹Σ	C_∞v
106	KrH⁺	Protonated Krypton	¹Σ	C_∞v
107	Ni	Nickel atom	³F	K_h
108	NaLi	lithium sodium	¹Σ	C_∞v
109	Na₂	Sodium diatomic	¹Σ_g	D_∞h
110	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
111	LiAl	Lithium Aluminum
112	B₂⁺	Boron diatomic cation	²Π	D_∞h
113	HBBH	Diborane(2)	³Σ_G	D_∞h
114	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
115	B₂H₆	Diborane	¹A_g	D_2h
116	B₂H₆⁺	Diborane cation
117	CaC	Calcium monocarbide
118	BSi	Boron silicide	⁴Σ	C_∞v
119	BSi	Boron silicide	²Σ	C_∞v
120	GeC	Germanium monocarbide	¹Σ	C_∞v
121	SiGe	Silicon Germanium
122	SiGe	Silicon Germanium
123	C₂H^-	Ethynyl anion	¹Σ	C_∞v
124	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
125	C₂H₂⁺	acetylene cation
126	H₂CC^-	vinylidene anion
127	HCCH^-	acetylene anion
128	HCCH^-	acetylene anion
129	Si₂H₂	disilyne
130	Si₂H₂	disilyne
131	Si₂H₂	disilyne
132	CH₃Li	methyl lithium	¹A₁	C_3v
133	C₂H₃	vinyl	²A^'	C_s
134	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
135	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
136	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
137	C₂H₄⁺	Ethylene cation	²B₃	D₂
138	Si₂H₄	Disilene
139	Si₂H₄	Disilene
140	Si₂H₄	Disilene
141	C₂H₅	Ethyl radical	²A^'	C_s
142	C₂H₆⁺	ethane cation	²B_g	C_2h
143	C₂H₆⁺	ethane cation	²A_1g	D_3d
144	Si₂H₆	disilane	¹E_u	D_3d
145	LiN	Lithium Nitride	³Σ	C_∞v
146	LiP	Lithium monophosphide
147	LiP	Lithium monophosphide
148	MgN	Magnesium Nitride
149	MgN	Magnesium Nitride
150	GaAs	Gallium arsenide	³Π
151	GaAs	Gallium arsenide	¹Σ
152	CN	Cyano radical	²Σ	C_∞v
153	SiP	Silicon monophosphide	²Π	C_∞v
154	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
155	N₂	Nitrogen diatomic
156	PN	Phosphorus mononitride	¹Σ	C_∞v
157	HCN	Hydrogen cyanide	¹Σ	C_∞v
158	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
159	HNC⁺	hydrogen isocyanide cation
160	HCP⁺	Phosphaethyne cation
161	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
162	LiNH₂	lithium amide
163	HBNH	Boranimine	¹Σ	C_∞v
164	H₂NN	Isodiazene
165	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
166	N₂H₂⁺	trans-diazene cation
167	CH₂NH	Methanimine	¹A^'	C_s
168	CH₂NH⁺	Methanimine cation
169	CHNH₂	aminomethylene
170	CHNH₂⁺	Aminocarbene cation
171	BH₂NH₂	Boranamine
172	N₂H₄	Hydrazine	¹A	C₂
173	CH₃NH₂	methyl amine	¹A^'	C_s
174	SiH₃NH₂	Silane, amino
175	BH₃PH₃	borane phosphine
176	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
177	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
178	N₂H₇⁺	ammonia ammonium dimer
179	LiSe	Lithium monoselenide
180	CaO	Calcium monoxide	¹Σ	C_∞v
181	CaS	Calcium sulfide	¹Σ	C_∞v
182	BO	boron monoxide	²Σ	C_∞v
183	GaO	Gallium monoxide	²Σ	C_∞v
184	GaS	Gallium monosulfide
185	CO	Carbon monoxide	¹Σ	C_∞v
186	CO^-	carbon monoxide anion	²Π	C_∞v
187	CO⁺	carbon monoxide cation	²Σ	C_∞v
188	SiO	Silicon monoxide	¹Σ	C_∞v
189	SiS	silicon monosulfide	¹Σ	C_∞v
190	CSe	Carbon monoselenide	¹Σ	C_∞v
191	GeO	Germanium monoxide	¹Σ	C_∞v
192	SiSe	Silicon Monoselenide
193	SiSe⁺	Silicon Monoselenide cation
194	GeSe	Germanium monoselenide
195	NO	Nitric oxide	²Π	C_∞v
196	NO^-	nitric oxide anion	³Σ	C_∞v
197	NO⁺	nitric oxide cation	¹Σ	C_∞v
198	PO	Phosphorus monoxide	²Π	C_∞v
199	PS	phosphorus sulfide	²Σ	C_∞v
200	NSe	Nitrogen monoselenide	²Π	C_∞v
201	AsS	Arsenic monosulfide	²Π	C_∞v
202	PSe	Phosphorus monoselenide	²Π	C_∞v
203	AsSe	Arsenic monoselenide	²Π	C_∞v
204	SO	Sulfur monoxide	³Σ	C_∞v
205	SO	Sulfur monoxide	¹Σ	C_∞v
206	SO⁺	sulfur monoxide cation	²Π	C_∞v
207	S₂	Sulfur diatomic	³Σ_g	D_∞h
208	SeO	Selenium monoxide	³Σ	C_∞v
209	Se₂	Selenium diatomic	³Σ_g	D_∞h
210	LiOH	lithium hydroxide	¹Σ	C_∞v
211	KOH	Potassium hydroxide	¹Σ	C_∞v
212	BeOH	beryllium monohydroxide	²A^'	C_s
213	HBO	Boron hydride oxide	¹Σ	C_∞v
214	HBS	hydrogen boron sulfide	¹Σ	C_∞v
215	COH	Hydroxymethylidyne
216	HCO	Formyl radical	²A^'	C_s
217	HCO^-	formyl anion	¹A^'	C_s
218	HCO⁺	Formyl cation	¹Σ	C_∞v
219	HNO	Nitrosyl hydride	¹A^'	C_s
220	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
221	HSO⁺	Sulfur Monoxide, S-protonated
222	SOH	Sulfur Hydroxide
223	SOH⁺	Sulfur Monoxide, protonated
224	H₂CO^-	formaldehyde anion	²A^'	C_s
225	H₂CO^-	formaldehyde anion
226	H₂CO⁺	formaldehyde cation	²B₂	C_2v
227	H₂CS	Thioformaldehyde	¹A₁	C_2v
228	H₂CS^-	thioformaldehyde anion
229	H₂CS^-	thioformaldehyde anion
230	H₂CSe	Selenoformaldehyde
231	H₂O₂	Hydrogen peroxide	¹A	C₂
232	H₂OO	water oxide
233	HOSH	hydrogen thioperoxide
234	H₂Se₂	hydrogen diselenide
235	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
236	CH₃O^-	methoxy anion	¹A₁	C_3v
237	NH₂OH	hydroxylamine	¹A^'	C_s
238	NH₂OH⁺	Hydroxylamine cation
239	NH₂SH	Thiohydroxylamine
240	NH₂SH	Thiohydroxylamine
241	NH₃S	sulfidoazane
242	CH₃OH	Methyl alcohol	¹A^'	C_s
243	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
244	SiH₃OH	silanol
245	NH₂OH₂⁺	protonated hydroxylamine
246	NH₃OH⁺	N-protonated hydroxylamine
247	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
248	LiF	lithium fluoride	¹Σ	C_∞v
249	LiCl	lithium chloride	¹Σ	C_∞v
250	LiCl⁺	lithium chloride cation	²Π	C_∞v
251	NaF⁺	sodium fluoride cation	²Σ	C_∞v
252	LiBr	Lithium Bromide	¹Σ	C_∞v
253	LiF⁺	lithium fluoride cation	²Π	C_∞v
254	CaBr	Calcium monobromide
255	BF	Boron monofluoride	¹Σ	C_∞v
256	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
257	GaF	Gallium monofluoride	¹Σ	C_∞v
258	AlBr	Aluminum monobromide
259	GaCl	Gallium monochloride	¹Σ_G	C_∞v
260	GaBr	Gallium monobromide
261	CF	Fluoromethylidyne	²Π	C_∞v
262	SiCl	Clorosilylidyne	²Π	C_∞v
263	CBr	Carbon monobromide	²Π	C_∞v
264	GeF	Germanium monofluoride	²Π	C_∞v
265	GeCl	Germanium monochloride	²Π	C_∞v
266	GeCl⁺	Germanium monochloride cation
267	SiBr	Silicon monobromide	²Π	C_∞v
268	SiBr⁺	Silicon monobromide cation
269	NCl	nitrogen monochloride	³Σ	C_∞v
270	PBr	Phosphorus monobromide
271	ClO	Monochlorine monoxide	²Π	C_∞v
272	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
273	SF	Monosulfur monofluoride	²Π	C_∞v
274	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
275	SCl	sulfur monochloride	²Π	C_∞v
276	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
277	BrO	Bromine monoxide	²Π	C_∞v
278	BrO⁺	Bromine monoxide cation
279	SBr	Sulfur monobromide radical
280	SBr⁺	Sulfur monobromide cation
281	SeBr	Selenium monobromide
282	BrCl	Bromine monochloride	¹Σ	C_∞v
283	F₂	Fluorine diatomic	¹Σ_g	D_∞h
284	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
285	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
286	ClF⁺	clorine monofluoride cation	²Π	C_∞v
287	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
288	BrF	Bromine monofluoride	¹Σ	C_∞v
289	Br₂	Bromine diatomic	¹Σ_g	D_∞h
290	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
291	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
292	HCF	Fluoromethylene	¹A^'	C_s
293	HCF	Fluoromethylene	³A^"	C_s
294	HSiF	fluorosilylene
295	HSiCl	Chlorosilylene
296	HSiBr	monobromosilylene
297	HOF	Hypofluorous acid	¹A^'	C_s
298	HOCl	hypochlorous acid	¹A^'	C_s
299	HOCl⁺	hypochlorous acid cation
300	F₂H⁺	Fluorine, protonated	¹A^'	C_s
301	ClFH⁺	Chlorine fluoride, F-protonated
302	FClH⁺	Chlorine fluoride, Cl-protonated
303	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
304	CH₂Br	bromomethyl radical
305	CH₂F	fluoromethyl radical	²A	C_s
306	CH₂F⁺	fluoromethyl cation
307	CH₂Cl⁺	chloromethyl cation
308	CH₂Cl	chloromethyl radical	²A^'	C_s
309	CH₂Cl	chloromethyl radical	²B₁	C_2v
310	NH₂Cl	chloramine	¹A^'	C_s
311	CH₃F⁺	methyl fluoride cation
312	CH₃Cl	Methyl chloride	¹A₁	C_3v
313	CH₃Cl⁺	Methyl chloride cation
314	SiH₃F	monofluorosilane	¹A₁	C_3v
315	SiH₃Cl	chlorosilane	¹A₁	C₁
316	CH₃Br	methyl bromide	¹A₁	C_3v
317	GeH₃F	monofluorogermane
318	GeH₃Cl	monochlorogermane
319	NH₃Cl⁺	protonated monochloroammonia
320	CH₃ClH⁺	methyl chloride, protonated
321	NH₄Cl	Ammonium chloride
322	LiNe⁺	Lithium Neon cation
323	Ar₂	Argon diatomic	¹S_g	D_∞h
324	C₃	carbon trimer	¹Σ_g	D_∞h
325	C₃	carbon trimer	¹A₁	C_2v
326	SiC₂	Silicon dicarbide
327	C₃H₄	cyclopropene	¹A₁	C_2v
328	CH₂CCH₂	allene	¹A₁	D_2d
329	CH₃CCH	propyne	¹A^'	C_3v
330	CH₂CHCH₃	Propene	¹A^'	C_s
331	C₃H₇	n-Propyl radical	²A^"	C₁
332	CH₃CHCH₃	Isopropyl radical	²A	C₂
333	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
334	CH₃CHCH₃⁺	Isopropyl cation
335	C₃H₈	Propane	¹A₁	C_2v
336	Si₃H₈	trisilane
337	LiCN	lithium cyanide	¹Σ	C*V LiCN
338	KCN	Potassium cyanide	¹Σ	C_∞v
339	KCN	Potassium cyanide	¹Σ	C_∞v
340	KCN	Potassium cyanide	¹A^'	C_s
341	ZnCN	Zinc monocyanide	²Σ	C_∞v
342	ZnNC	Zinc isocyanide	²Σ	C_∞v
343	AlCN	Aluminum monocyanide
344	AlNC	Aluminum isocyanide
345	CNN	Diazocarbene
346	N₃	azide radical	²Π_g	D_∞h
347	HCNN	diazomethyl radical
348	HN₃	hydrogen azide	¹A^'	C_s
349	HN₃⁺	Hydrazoic acid cation
350	HNCNH	diiminomethane	¹A	C₂
351	HNNNH⁺	1,2-Triazadienium
352	NH₂NN⁺	hydrazoic acid, protonated
353	CH₃CN	Acetonitrile	¹A₁	C_3v
354	CH₃CN^-	acetonitrile anion	²E	C_3v
355	CH₃CN^-	acetonitrile anion	²A^'	C_s
356	CHNCH₂	2H-Azirine
357	CHNHCH	1H-Azirine
358	H₂CCNH	Ethenimine
359	H₂CNCH	methyleneaminomethylene
360	HCCNH₂	Ethynamine
361	HCNCH₂⁺	2H-Azirine cation
362	NH₂CNH⁺	cyanamide, cn protonated
363	NH₃CN⁺	cyanamide, amine protonated
364	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
365	CH₃CH₂NH₂	Ethylamine
366	Li₂O	dilithium oxide	¹Σ_g	D_∞h
367	Na₂O	disodium monoxide	¹Σ_g	Linear
368	Na₂O	disodium monoxide	¹A₁	C_2v
369	Na₂S	Sodium sulfide
370	Na₂S	Sodium sulfide
371	LiO₂	Lithium dioxide
372	NaO₂	Sodium superoxide
373	NCO	isocyanato radical	²Π	C_∞v
374	N₂O	Nitrous oxide	¹Σ	C_∞v
375	OCS	Carbonyl sulfide	¹Σ	C_∞v
376	CS₂	Carbon disulfide	¹Σ_g	D_∞h
377	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
378	OCSe	Carbonyl selenide	¹Σ	C_∞v
379	SCSe	Carbon sulfide selenide
380	NSO	sulfinyl amidogen
381	SNO	Nitrogen oxide sulfide
382	SO₂	Sulfur dioxide	¹A₁	C_2v
383	SSO	Disulfur monoxide	¹A^'	C_s
384	S₃	Sulfur trimer	¹A₁	C_2v
385	S₃	Sulfur trimer
386	SeO₂	Selenium dioxide	¹A₁	C_2v
387	HCCO	ketenyl radical	²Π	C_∞v
388	HCCO	ketenyl radical	²A^"	C_s
389	HCNO	fulminic acid	¹Σ	C_∞v
390	HNCS	Isothiocyanic acid
391	HSCN	thiocyanic acid	¹A^'	C_s
392	O₃H⁺	protonated ozone	¹A^'	C_s
393	O₃H⁺	protonated ozone
394	C₂H₂O	Oxirene	¹A₁	C_2v
395	CH₂CO	Ketene	¹A₁	C_2v
396	CH₂CS	Thioketene
397	Be(OH)₂	Beryllium hydroxide
398	Be(OH)₂	Beryllium hydroxide
399	H₂COO	Dioxymethyl radical	²A^'	C_s
400	H₂COO⁺	dioxymethyl cation	²A^'	C_s
401	HCOOH	Formic acid	¹A^'	C_s
402	HCOOH	Formic acid
403	BH₃CO	Borane carbonyl	¹A₁	C_3v
404	CH₂COH⁺	ketene, protonated
405	CHONH₂	formamide	¹A^'	Planar
406	CHSNH₂	thioformamide
407	NHCHSH	Methanimidothioic acid
408	C₂H₄O	Ethylene oxide	¹A₁	C_2v
409	C₂H₄O⁺	ethylene oxide cation
410	CH₃CHO	Acetaldehyde	¹A^'	C_s
411	CH₃CHO⁺	acetaldehyde cation
412	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
413	C₂H₄S	Thiirane	¹A₁	C_2v
414	CH₂CHSH	Ethenethiol
415	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
416	NH₂CHOH⁺	Formamide, O-protonated
417	CH₃SSH	Hydrogen methyl disulfide
418	HSCH₂SH	Methanedithiol
419	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
420	NH₂CH₂OH	aminomethanol
421	CH₃CH₂SH	ethanethiol	¹A^'	C_s
422	CH₃CH₂SH	ethanethiol	¹A	C₁
423	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
424	CH₃SCH₃⁺	dimethyl sulfide cation
425	CNF	iso cyanogen fluoride	¹Σ	C_∞v
426	BrCN	Cyanogen bromide	¹Σ	C_∞v
427	FBO	Boron monofluoride monoxide
428	BeBr₂	Beryllium bromide
429	CaBr₂	Calcium dibromide
430	BF₂	Boron difluoride radical	²A₁	C_2v
431	FNO	Nitrosyl fluoride	¹A^'	C_s
432	ClNO	Nitrosyl chloride	¹A^'	C_s
433	FSN	Thiazyl fluoride	¹A^'	C_s
434	OPCl	Phosphorus oxychloride
435	CF₂	Difluoromethylene	¹A₁	D_∞h
436	CFCl	chlorofluoromethylene	¹A^'	C_s
437	SiF₂	Silicon difluoride	¹A₁	C_2v
438	GeCl₂	Germanium dichloride	¹A₁	C_2v
439	CBr₂	dibromomethylene	¹A₁	C_2v
440	CBr₂	dibromomethylene	³B₁	C_2v
441	FOO⁺	Fluorine dioxide cation
442	OClO	Chlorine dioxide	²B₁	D_∞h
443	OClO^-	Chlorine dioxide anion	¹A^'	C_s
444	BrOO	Bromine dioxide
445	OBrO	Bromine dioxide radical	²B₁	C_2v
446	PF₂	Phosphorus difluoride
447	PF₂⁺	Phosphorus difluoride cation
448	FClO	chlorosyl fluoride	¹A^'	C_s
449	ClOF	Chlorine hypofluorite	¹A^'	C_s
450	SF₂	sulfur difluoride	¹A₁	C_2v
451	SeF₂	Selenium difluoride
452	SeCl₂	Selenium Dichloride
453	SBr₂	Sulfur dibromide
454	SeBr₂	Selenium dibromide
455	Br₃^-	tribromide anion
456	SFCl	Sulfur chloride fluoride
457	HCCF	Fluoroacetylene	¹Σ	C_∞v
458	HCCBr	bromoacetylene	¹Σ	C_∞v
459	CHF₂	difluoromethyl radical	²A	C_s
460	CHF₂⁺	difluoromethyl cation
461	CHFCl	Chlorofluoromethyl radical
462	CHFCl⁺	Chlorofluoromethyl cation
463	CHCl₂⁺	dichloromethyl cation
464	CHBr₂	dibromomethyl radical
465	NHF₂	difluoramine
466	NHCl₂	dichloroamine
467	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
468	SiH₂F₂	difluorosilane
469	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
470	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
471	CH₂Br₂	dibromomethane	¹A₁	C_2v
472	CH₃MgBr	Methyl Magnesium Bromide
473	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
474	CH₂FOH	fluoromethanol
475	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
476	CHClCH₃	1-chloroethyl radical	²A	C₁
477	C₂H₅Br	Ethyl bromide	¹A^'	C_s
478	C₄	Carbon tetramer	³Σ_g	D_∞h
479	C₄	Carbon tetramer
480	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
481	C₄H₄	Tetrahedrane
482	C₄H₆	1-Methylcyclopropene	¹A	C₁
483	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
484	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
485	As₄	Arsenic tetramer	¹A₁	T_d
486	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
487	H₂CNCN	cyanamide, methylene
488	HNCCNH	Ethenediimine
489	C₂H₅CN	ethyl cyanide	¹A^'	C_s
490	H₂NCHCHNH₂	diaminoethylene
491	H₂NCHCHNH₂	diaminoethylene
492	CH₇N₃	triaminomethane
493	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
494	N(SiH₃)₃	trisilylamine
495	Li₂O₂	dilithium dioxide
496	Na₂O₂	disodium dioxide
497	K₂O₂	dipotassium dioxide
498	ONNO	NO dimer	¹A_g	trans C2H
499	ONNO	NO dimer	¹A₁	cis C2V
500	ONNO	NO dimer	¹A	C₂

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Potassium atom

²S

K_h

Potassium hydride

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂⁺

Beryllium dihydride cation

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

²E^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃^-

aluminum trihydride anion

C_3v

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

GeH

germylidene

²Π

C_∞v

CH₂^-

methylene anion

²B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CH₄^-

Methane anion

²A₁

C_3v

SiH₂D₂

silane-d2

SiH₄⁺

Silane cation

²B₁

C_2v

GeH₄

Germane

¹A₁

T_d

SiH₅⁺

Silane, protonated

Nitrogen atom

⁴S

K_h

V⁺

Vanadium atom cation

⁵D

K_h

Arsenic atomic

⁴S

K_h

As^-

Arsenic anion

³P

K_h

As⁺

Arsenic cation

³P

K_h

Imidogen

¹Δ⁺

C_∞v

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

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

PH₄

Phosphoranyl radical

Oxygen atom

³S

K_h

Sulfur atom

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⁺

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 cation

²B₁

C_2v

H₂Se

Hydrogen selenide

¹A₁

C_2v

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

H₃S⁺

Sulfonium cation

¹A₁

C_3v

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

Fluorine atom

²P

K_h

Chlorine atom

²P

K_h

Bromine atom

²P

K_h

Br^-

Bromine atom anion

¹S

K_h

Br⁺

Bromine atom cation

³P

K_h

Hydrogen fluoride

¹Σ

C_∞v

HF^-

hydrogen fluoride anion

²Σ

C_∞v

HF⁺

hydrogen fluoride cation

²Π

C_∞v

HCl

Hydrogen chloride

¹Σ

C_∞v

HCl^-

hydrogen chloride anion

²Σ

C_∞v

HCl⁺

hydrogen chloride cation

²Π

C_∞v

HBr

hydrogen bromide

¹Σ

C_∞v

HBr^-

hydrogen bromide anion

²Σ

C_∞v

HBr⁺

hydrogen bromide cation

²Π

C_∞v

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

100

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

101

Neon atom

102

Krypton atom

¹S

K_h

103

Kr⁺

Krypton cation

²P

K_h

104

HeLi⁺

Helium Lithium cation

105

ArH⁺

Argon hydride cation

¹Σ

C_∞v

106

KrH⁺

Protonated Krypton

¹Σ

C_∞v

107

Nickel atom

³F

K_h

108

NaLi

lithium sodium

¹Σ

C_∞v

109

Na₂

Sodium diatomic

¹Σ_g

D_∞h

110

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

111

LiAl

Lithium Aluminum

112

B₂⁺

Boron diatomic cation

²Π

D_∞h

113

HBBH

Diborane(2)

³Σ_G

D_∞h

114

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

115

B₂H₆

Diborane

¹A_g

D_2h

116

B₂H₆⁺

Diborane cation

117

CaC

Calcium monocarbide

118

BSi

Boron silicide

⁴Σ

C_∞v

119

BSi

Boron silicide

²Σ

C_∞v

120

GeC

Germanium monocarbide

¹Σ

C_∞v

121

SiGe

Silicon Germanium

122

SiGe

Silicon Germanium

123

C₂H^-

Ethynyl anion

¹Σ

C_∞v

124

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

125

C₂H₂⁺

acetylene cation

126

H₂CC^-

vinylidene anion

127

HCCH^-

acetylene anion

128

HCCH^-

acetylene anion

129

Si₂H₂

disilyne

130

Si₂H₂

disilyne

131

Si₂H₂

disilyne

132

CH₃Li

methyl lithium

¹A₁

C_3v

133

C₂H₃

vinyl

²A^'

C_s

134

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

135

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

136

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

137

C₂H₄⁺

Ethylene cation

²B₃

D₂

138

Si₂H₄

Disilene

139

Si₂H₄

Disilene

140

Si₂H₄

Disilene

141

C₂H₅

Ethyl radical

²A^'

C_s

142

C₂H₆⁺

ethane cation

²B_g

C_2h

143

C₂H₆⁺

ethane cation

²A_1g

D_3d

144

Si₂H₆

disilane

¹E_u

D_3d

145

LiN

Lithium Nitride

³Σ

C_∞v

146

LiP

Lithium monophosphide

147

LiP

Lithium monophosphide

148

MgN

Magnesium Nitride

149

MgN

Magnesium Nitride

150

GaAs

Gallium arsenide

³Π

151

GaAs

Gallium arsenide

¹Σ

152

Cyano radical

²Σ

C_∞v

153

SiP

Silicon monophosphide

²Π

C_∞v

154

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

155

N₂

Nitrogen diatomic

156

Phosphorus mononitride

¹Σ

C_∞v

157

HCN

Hydrogen cyanide

¹Σ

C_∞v

158

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

159

HNC⁺

hydrogen isocyanide cation

160

HCP⁺

Phosphaethyne cation

161

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

162

LiNH₂

lithium amide

163

HBNH

Boranimine

¹Σ

C_∞v

164

H₂NN

Isodiazene

165

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

166

N₂H₂⁺

trans-diazene cation

167

CH₂NH

Methanimine

¹A^'

C_s

168

CH₂NH⁺

Methanimine cation

169

CHNH₂

aminomethylene

170

CHNH₂⁺

Aminocarbene cation

171

BH₂NH₂

Boranamine

172

N₂H₄

Hydrazine

¹A

C₂

173

CH₃NH₂

methyl amine

¹A^'

C_s

174

SiH₃NH₂

Silane, amino

175

BH₃PH₃

borane phosphine

176

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

177

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

178

N₂H₇⁺

ammonia ammonium dimer

179

LiSe

Lithium monoselenide

180

CaO

Calcium monoxide

¹Σ

C_∞v

181

CaS

Calcium sulfide

¹Σ

C_∞v

182

boron monoxide

²Σ

C_∞v

183

GaO

Gallium monoxide

²Σ

C_∞v

184

GaS

Gallium monosulfide

185

Carbon monoxide

¹Σ

C_∞v

186

CO^-

carbon monoxide anion

²Π

C_∞v

187

CO⁺

carbon monoxide cation

²Σ

C_∞v

188

SiO

Silicon monoxide

¹Σ

C_∞v

189

SiS

silicon monosulfide

¹Σ

C_∞v

190

CSe

Carbon monoselenide

¹Σ

C_∞v

191

GeO

Germanium monoxide

¹Σ

C_∞v

192

SiSe

Silicon Monoselenide

193

SiSe⁺

Silicon Monoselenide cation

194

GeSe

Germanium monoselenide

195

Nitric oxide

²Π

C_∞v

196

NO^-

nitric oxide anion

³Σ

C_∞v

197

NO⁺

nitric oxide cation

¹Σ

C_∞v

198

Phosphorus monoxide

²Π

C_∞v

199

phosphorus sulfide

²Σ

C_∞v

200

NSe

Nitrogen monoselenide

²Π

C_∞v

201

AsS

Arsenic monosulfide

²Π

C_∞v

202

PSe

Phosphorus monoselenide

²Π

C_∞v

203

AsSe

Arsenic monoselenide

²Π

C_∞v

204

Sulfur monoxide

³Σ

C_∞v

205

Sulfur monoxide

¹Σ

C_∞v

206

SO⁺

sulfur monoxide cation

²Π

C_∞v

207

S₂

Sulfur diatomic

³Σ_g

D_∞h

208

SeO

Selenium monoxide

³Σ

C_∞v

209

Se₂

Selenium diatomic

³Σ_g

D_∞h

210

LiOH

lithium hydroxide

¹Σ

C_∞v

211

KOH

Potassium hydroxide

¹Σ

C_∞v

212

BeOH

beryllium monohydroxide

²A^'

C_s

213

HBO

Boron hydride oxide

¹Σ

C_∞v

214

HBS

hydrogen boron sulfide

¹Σ

C_∞v

215

COH

Hydroxymethylidyne

216

HCO

Formyl radical

²A^'

C_s

217

HCO^-

formyl anion

¹A^'

C_s

218

HCO⁺

Formyl cation

¹Σ

C_∞v

219

HNO

Nitrosyl hydride

¹A^'

C_s

220

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

221

HSO⁺

Sulfur Monoxide, S-protonated

222

SOH

Sulfur Hydroxide

223

SOH⁺

Sulfur Monoxide, protonated

224

H₂CO^-

formaldehyde anion

²A^'

C_s

225

H₂CO^-

formaldehyde anion

226

H₂CO⁺

formaldehyde cation

²B₂

C_2v

227

H₂CS

Thioformaldehyde

¹A₁

C_2v

228

H₂CS^-

thioformaldehyde anion

229

H₂CS^-

thioformaldehyde anion

230

H₂CSe

Selenoformaldehyde

231

H₂O₂

Hydrogen peroxide

¹A

C₂

232

H₂OO

water oxide

233

HOSH

hydrogen thioperoxide

234

H₂Se₂

hydrogen diselenide

235

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

236

CH₃O^-

methoxy anion

¹A₁

C_3v

237

NH₂OH

hydroxylamine

¹A^'

C_s

238

NH₂OH⁺

Hydroxylamine cation

239

NH₂SH

Thiohydroxylamine

240

NH₂SH

Thiohydroxylamine

241

NH₃S

sulfidoazane

242

CH₃OH

Methyl alcohol

¹A^'

C_s

243

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

244

SiH₃OH

silanol

245

NH₂OH₂⁺

protonated hydroxylamine

246

NH₃OH⁺

N-protonated hydroxylamine

247

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

248

LiF

lithium fluoride

¹Σ

C_∞v

249

LiCl

lithium chloride

¹Σ

C_∞v

250

LiCl⁺

lithium chloride cation

²Π

C_∞v

251

NaF⁺

sodium fluoride cation

²Σ

C_∞v

252

LiBr

Lithium Bromide

¹Σ

C_∞v

253

LiF⁺

lithium fluoride cation

²Π

C_∞v

254

CaBr

Calcium monobromide

255

Boron monofluoride

¹Σ

C_∞v

256

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

257

GaF

Gallium monofluoride

¹Σ

C_∞v

258

AlBr

Aluminum monobromide

259

GaCl

Gallium monochloride

¹Σ_G

C_∞v

260

GaBr

Gallium monobromide

261

Fluoromethylidyne

²Π

C_∞v

262

SiCl

Clorosilylidyne

²Π

C_∞v

263

CBr

Carbon monobromide

²Π

C_∞v

264

GeF

Germanium monofluoride

²Π

C_∞v

265

GeCl

Germanium monochloride

²Π

C_∞v

266

GeCl⁺

Germanium monochloride cation

267

SiBr

Silicon monobromide

²Π

C_∞v

268

SiBr⁺

Silicon monobromide cation

269

NCl

nitrogen monochloride

³Σ

C_∞v

270

PBr

Phosphorus monobromide

271

ClO

Monochlorine monoxide

²Π

C_∞v

272

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

273

Monosulfur monofluoride

²Π

C_∞v

274

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

275

SCl

sulfur monochloride

²Π

C_∞v

276

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

277

BrO

Bromine monoxide

²Π

C_∞v

278

BrO⁺

Bromine monoxide cation

279

SBr

Sulfur monobromide radical

280

SBr⁺

Sulfur monobromide cation

281

SeBr

Selenium monobromide

282

BrCl

Bromine monochloride

¹Σ

C_∞v

283

F₂

Fluorine diatomic

¹Σ_g

D_∞h

284

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

285

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

286

ClF⁺

clorine monofluoride cation

²Π

C_∞v

287

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

288

BrF

Bromine monofluoride

¹Σ

C_∞v

289

Br₂

Bromine diatomic

¹Σ_g

D_∞h

290

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

291

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

292

HCF

Fluoromethylene

¹A^'

C_s

293

HCF

Fluoromethylene

³A^"

C_s

294

HSiF

fluorosilylene

295

HSiCl

Chlorosilylene

296

HSiBr

monobromosilylene

297

HOF

Hypofluorous acid

¹A^'

C_s

298

HOCl

hypochlorous acid

¹A^'

C_s

299

HOCl⁺

hypochlorous acid cation

300

F₂H⁺

Fluorine, protonated

¹A^'

C_s

301

ClFH⁺

Chlorine fluoride, F-protonated

302

FClH⁺

Chlorine fluoride, Cl-protonated

303

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

304

CH₂Br

bromomethyl radical

305

CH₂F

fluoromethyl radical

²A

C_s

306

CH₂F⁺

fluoromethyl cation

307

CH₂Cl⁺

chloromethyl cation

308

CH₂Cl

chloromethyl radical

²A^'

C_s

309

CH₂Cl

chloromethyl radical

²B₁

C_2v

310

NH₂Cl

chloramine

¹A^'

C_s

311

CH₃F⁺

methyl fluoride cation

312

CH₃Cl

Methyl chloride

¹A₁

C_3v

313

CH₃Cl⁺

Methyl chloride cation

314

SiH₃F

monofluorosilane

¹A₁

C_3v

315

SiH₃Cl

chlorosilane

¹A₁

C₁

316

CH₃Br

methyl bromide

¹A₁

C_3v

317

GeH₃F

monofluorogermane

318

GeH₃Cl

monochlorogermane

319

NH₃Cl⁺

protonated monochloroammonia

320

CH₃ClH⁺

methyl chloride, protonated

321

NH₄Cl

Ammonium chloride

322

LiNe⁺

Lithium Neon cation

323

Ar₂

Argon diatomic

¹S_g

D_∞h

324

C₃

carbon trimer

¹Σ_g

D_∞h

325

C₃

carbon trimer

¹A₁

C_2v

326

SiC₂

Silicon dicarbide

327

C₃H₄

cyclopropene

¹A₁

C_2v

328

CH₂CCH₂

allene

¹A₁

D_2d

329

CH₃CCH

propyne

¹A^'

C_3v

330

CH₂CHCH₃

Propene

¹A^'

C_s

331

C₃H₇

n-Propyl radical

²A^"

C₁

332

CH₃CHCH₃

Isopropyl radical

²A

C₂

333

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

334

CH₃CHCH₃⁺

Isopropyl cation

335

C₃H₈

Propane

¹A₁

C_2v

336

Si₃H₈

trisilane

337

LiCN

lithium cyanide

¹Σ

C*V LiCN

338

KCN

Potassium cyanide

¹Σ

C_∞v

339

KCN

Potassium cyanide

¹Σ

C_∞v

340

KCN

Potassium cyanide

¹A^'

C_s

341

ZnCN

Zinc monocyanide

²Σ

C_∞v

342

ZnNC

Zinc isocyanide

²Σ

C_∞v

343

AlCN

Aluminum monocyanide

344

AlNC

Aluminum isocyanide

345

CNN

Diazocarbene

346

N₃

azide radical

²Π_g

D_∞h

347

HCNN

diazomethyl radical

348

HN₃

hydrogen azide

¹A^'

C_s

349

HN₃⁺

Hydrazoic acid cation

350

HNCNH

diiminomethane

¹A

C₂

351

HNNNH⁺

1,2-Triazadienium

352

NH₂NN⁺

hydrazoic acid, protonated

353

CH₃CN

Acetonitrile

¹A₁

C_3v

354

CH₃CN^-

acetonitrile anion

²E

C_3v

355

CH₃CN^-

acetonitrile anion

²A^'

C_s

356

CHNCH₂

2H-Azirine

357

CHNHCH

1H-Azirine

358

H₂CCNH

Ethenimine

359

H₂CNCH

methyleneaminomethylene

360

HCCNH₂

Ethynamine

361

HCNCH₂⁺

2H-Azirine cation

362

NH₂CNH⁺

cyanamide, cn protonated

363

NH₃CN⁺

cyanamide, amine protonated

364

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

365

CH₃CH₂NH₂

Ethylamine

366

Li₂O

dilithium oxide

¹Σ_g

D_∞h

367

Na₂O

disodium monoxide

¹Σ_g

Linear

368

Na₂O

disodium monoxide

¹A₁

C_2v

369

Na₂S

Sodium sulfide

370

Na₂S

Sodium sulfide

371

LiO₂

Lithium dioxide

372

NaO₂

Sodium superoxide

373

NCO

isocyanato radical

²Π

C_∞v

374

N₂O

Nitrous oxide

¹Σ

C_∞v

375

OCS

Carbonyl sulfide

¹Σ

C_∞v

376

CS₂

Carbon disulfide

¹Σ_g

D_∞h

377

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

378

OCSe

Carbonyl selenide

¹Σ

C_∞v

379

SCSe

Carbon sulfide selenide

380

NSO

sulfinyl amidogen

381

SNO

Nitrogen oxide sulfide

382

SO₂

Sulfur dioxide

¹A₁

C_2v

383

SSO

Disulfur monoxide

¹A^'

C_s

384

S₃

Sulfur trimer

¹A₁

C_2v

385

S₃

Sulfur trimer

386

SeO₂

Selenium dioxide

¹A₁

C_2v

387

HCCO

ketenyl radical

²Π

C_∞v

388

HCCO

ketenyl radical

²A^"

C_s

389

HCNO

fulminic acid

¹Σ

C_∞v

390

HNCS

Isothiocyanic acid

391

HSCN

thiocyanic acid

¹A^'

C_s

392

O₃H⁺

protonated ozone

¹A^'

C_s

393

O₃H⁺

protonated ozone

394

C₂H₂O

Oxirene

¹A₁

C_2v

395

CH₂CO

Ketene

¹A₁

C_2v

396

CH₂CS

Thioketene

397

Be(OH)₂

Beryllium hydroxide

398

Be(OH)₂

Beryllium hydroxide

399

H₂COO

Dioxymethyl radical

²A^'

C_s

400

H₂COO⁺

dioxymethyl cation

²A^'

C_s

401

HCOOH

Formic acid

¹A^'

C_s

402

HCOOH

Formic acid

403

BH₃CO

Borane carbonyl

¹A₁

C_3v

404

CH₂COH⁺

ketene, protonated

405

CHONH₂

formamide

¹A^'

Planar

406

CHSNH₂

thioformamide

407

NHCHSH

Methanimidothioic acid

408

C₂H₄O

Ethylene oxide

¹A₁

C_2v

409

C₂H₄O⁺

ethylene oxide cation

410

CH₃CHO

Acetaldehyde

¹A^'

C_s

411

CH₃CHO⁺

acetaldehyde cation

412

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

413

C₂H₄S

Thiirane

¹A₁

C_2v

414

CH₂CHSH

Ethenethiol

415

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

416

NH₂CHOH⁺

Formamide, O-protonated

417

CH₃SSH

Hydrogen methyl disulfide

418

HSCH₂SH

Methanedithiol

419

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

420

NH₂CH₂OH

aminomethanol

421

CH₃CH₂SH

ethanethiol

¹A^'

C_s

422

CH₃CH₂SH

ethanethiol

¹A

C₁

423

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

424

CH₃SCH₃⁺

dimethyl sulfide cation

425

CNF

iso cyanogen fluoride

¹Σ

C_∞v

426

BrCN

Cyanogen bromide

¹Σ

C_∞v

427

FBO

Boron monofluoride monoxide

428

BeBr₂

Beryllium bromide

429

CaBr₂

Calcium dibromide

430

BF₂

Boron difluoride radical

²A₁

C_2v

431

FNO

Nitrosyl fluoride

¹A^'

C_s

432

ClNO

Nitrosyl chloride

¹A^'

C_s

433

FSN

Thiazyl fluoride

¹A^'

C_s

434

OPCl

Phosphorus oxychloride

435

CF₂

Difluoromethylene

¹A₁

D_∞h

436

CFCl

chlorofluoromethylene

¹A^'

C_s

437

SiF₂

Silicon difluoride

¹A₁

C_2v

438

GeCl₂

Germanium dichloride

¹A₁

C_2v

439

CBr₂

dibromomethylene

¹A₁

C_2v

440

CBr₂

dibromomethylene

³B₁

C_2v

441

FOO⁺

Fluorine dioxide cation

442

OClO

Chlorine dioxide

²B₁

D_∞h

443

OClO^-

Chlorine dioxide anion

¹A^'

C_s

444

BrOO

Bromine dioxide

445

OBrO

Bromine dioxide radical

²B₁

C_2v

446

PF₂

Phosphorus difluoride

447

PF₂⁺

Phosphorus difluoride cation

448

FClO

chlorosyl fluoride

¹A^'

C_s

449

ClOF

Chlorine hypofluorite

¹A^'

C_s

450

SF₂

sulfur difluoride

¹A₁

C_2v

451

SeF₂

Selenium difluoride

452

SeCl₂

Selenium Dichloride

453

SBr₂

Sulfur dibromide

454

SeBr₂

Selenium dibromide

455

Br₃^-

tribromide anion

456

SFCl

Sulfur chloride fluoride

457

HCCF

Fluoroacetylene

¹Σ

C_∞v

458

HCCBr

bromoacetylene

¹Σ

C_∞v

459

CHF₂

difluoromethyl radical

²A

C_s

460

CHF₂⁺

difluoromethyl cation

461

CHFCl

Chlorofluoromethyl radical

462

CHFCl⁺

Chlorofluoromethyl cation

463

CHCl₂⁺

dichloromethyl cation

464

CHBr₂

dibromomethyl radical

465

NHF₂

difluoramine

466

NHCl₂

dichloroamine

467

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

468

SiH₂F₂

difluorosilane

469

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

470

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

471

CH₂Br₂

dibromomethane

¹A₁

C_2v

472

CH₃MgBr

Methyl Magnesium Bromide

473

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

474

CH₂FOH

fluoromethanol

475

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

476

CHClCH₃

1-chloroethyl radical

²A

C₁

477

C₂H₅Br

Ethyl bromide

¹A^'

C_s

478

C₄

Carbon tetramer

³Σ_g

D_∞h

479

C₄

Carbon tetramer

480

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

481

C₄H₄

Tetrahedrane

482

C₄H₆

1-Methylcyclopropene

¹A

C₁

483

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

484

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

485

As₄

Arsenic tetramer

¹A₁

T_d

486

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

487

H₂CNCN

cyanamide, methylene

488

HNCCNH

Ethenediimine

489

C₂H₅CN

ethyl cyanide

¹A^'

C_s

490

H₂NCHCHNH₂

diaminoethylene

491

H₂NCHCHNH₂

diaminoethylene

492

CH₇N₃

triaminomethane

493

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

494

N(SiH₃)₃

trisilylamine

495

Li₂O₂

dilithium dioxide

496

Na₂O₂

disodium dioxide

497

K₂O₂

dipotassium dioxide

498

ONNO

NO dimer

¹A_g

trans C2H

499

ONNO

NO dimer

¹A₁

cis C2V

500

ONNO

NO dimer

¹A

C₂

501

S₂N₂

Disulfur dinitride

¹A_G

D_2h

502

CS₃^--

Carbonotrithioate

503

SO₃

Sulfur trioxide

¹A₁^'

D_3h

504

SO₃^--

Sulfate dianion

505

S₄

Sulfur tetramer

506

S₄

Sulfur tetramer

507

S₄

Sulfur tetramer

508

HNO₃

Nitric acid

¹A^'

C_s

509

C₃H₂O

Propadienal

510

C₃H₂O

Propadienal

511

C₂H₂O₂

Ethanedial

¹A_g

C_2h

512

C₂H₃NO

Nitrosoethylene

513

CH₃NCO

methylisocyante

514

HOCH₂CN

cyanomethanol

515

CH₃NO₂

Methane, nitro-

¹A^'

C_s

516

H₃AlO₃

Aluminum hydroxide

517

CH₂CHCHO

Acrolein

¹A^'

C_s

518

CH₂CHCHO

Acrolein

519

CH₂C(OH)NH₂

1-amino vinyl alchohol

520

CH₃C(OH)=NH

Ethaninidic acid

521

CH₃CSNH₂

Ethanethioamide

522

C₃H₆O

Acetone enol

¹A^'

C_s

523

CH₃CH₂CHO

Propanal

¹A^'

C_s

524

CH₃COCH₃

Acetone

³A^"

C_s

525

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

526

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

527

CH₃COHCH₃⁺

acetone, protonated

528

C₃H₇OH

1-Propanol

529

C₃H₇SH

1-Propanethiol

¹A^'

C_s

530

Li₂F₂

Lithium fluoride dimer

531

CF₂O

Carbonic difluoride

¹A₁

C_2v

532

CF₂O⁺

Carbonic difluoride cation

533

BF₃⁺

boron trifluoride cation

534

BClF₂

Chlorodifluoroborane

535

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

536

BCl₃⁺

Boron Trichloride cation

537

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

538

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

539

CF₂Cl

difluorochloromethyl radical

540

CFCl₂

dichlorofluoromethyl radical

541

CBr₃

tribromomethyl radical

542

ClO₂F

Chloryl fluoride

¹A^'

C_s

543

SSCl₂

Thiothionyl chloride

544

NF₃

Nitrogen trifluoride

¹A₁

C_3v

545

NCl₃

nitrogen trichloride

¹A₁

C_3v

546

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

547

HClO₃

Chloric Acid

¹A^'

C_s

548

HClO₃

Chloric Acid

¹A

C₁

549

CHF₃

Methane, trifluoro-

¹A₁

C_3v

550

SiHF₃

trifluorosilane

551

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

552

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

553

CHBr₂F

dibromofluoromethane

554

AsF₃H⁺

Arsenic trifluoride, protonated

555

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

556

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

557

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

558

C₂H₂Br₂

1,1-dibromoethene

559

CHBrCHBr

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

560

CHBrCHBr

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

561

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

562

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

563

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

564

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

565

CH₂BrCH₂Cl

1-bromo-2-chloroethane

566

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

567

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

568

CH₂CHCH₂F

Allyl Fluoride

569

CH₂CHCH₂F

Allyl Fluoride

570

CH₃CHCHF

trans-1-Fluoro-1-propene

571

CH₂FCH₂OH

2-fluoroethanol

572

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

573

CH₂FCH₂CH₃

1-Fluoropropane

574

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

575

B₅H₉

pentaborane9

576

C₅H₄

pentatetraene

577

C₅H₆

Propellane

¹A₁

D_3h

578

C₅H₈

Bicyclo[1.1.1]pentane

579

CH₃CCCH₂CH₃

2-Pentyne

580

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

581

C₄H₅N

Pyrrole

¹A₁

C_2v

582

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

583

B₂O₃

diboron trioxide

584

B₂O₃

diboron trioxide

585

CHOOCHO

diformyl ether

586

C₃H₃NO

Isoxazole

¹A^'

C_s

587

C₃H₃NS

Thiazole

588

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

589

C₄H₄Se

selenophene

590

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

591

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

592

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

593

C₄H₈O

Furan, tetrahydro-

¹A

C₂

594

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

595

C₄H₁₀O

Methyl propyl ether

¹A

C₁

596

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

597

C₄H₉SH

1-Butanethiol

598

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

599

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

600

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

601

GeF₄

Germanium tetrafluoride

¹A₁

T_d

602

CBrCl₂F

bromodichlorofluoromethane

603

CBr₂ClF

dibromochlorofluoromethane

604

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

605

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

606

CBr₄

Carbon tetrabromide

¹A₁

T_d

607

GeBr₄

Germanium tetrabromide

608

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

609

SeF₄

Selenium tetrafluoride

610

SCl₄

Sulfur tetrachloride

611

CH₂ClCCCl

1,3-dichloropropyne

612

CHClCCHCl

1,3-dichloroallene

613

CHCl₂CCH

3,3-dichloropropyne

614

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

615

CHCl₂CHO

dichloroacetaldehyde

616

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

617

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

618

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

619

CH₂FCH₂CH₂F

1,3-difluoropropane

620

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

621

C₂H₂N₂O

Furazan

622

C₆H₆

Prismane

623

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

624

C₆H₆

Benzene

¹A_1g

D_6h

625

C₆H₆

Benzvalene

¹A₁

C_2v

626

C₆H₆

Dewar Benzene

627

C₆H₆⁺

Benzene cation

628

C₆H₆⁺

Benzene cation

²B_1g

D_2h

629

N₃P₃

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

630

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

631

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

632

C₃H₂O₃

vinylene carbonate

633

C₅H₆O

2H-Pyran

634

C₅H₆O

Pentadienal

635

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

636

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

637

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

638

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

639

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

640

C₄F₂

difluorobutadiyne

641

C₂ClF₃

Ethene, chlorotrifluoro-

642

C₂Br₄

tetrabromoethene

643

SiF₅^-

silicon pentafluoride anion

644

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

645

CHCl₂CHCl₂

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

646

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

647

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

648

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

649

C₇H₈

Quadricyclane

650

CH(CN)₃

tricyanomethane

651

HN=C=C(CN)₂

Dicyanoketenimine

652

C₅H₄O₂

furfural

¹A^'

OCCO cis

653

C₅H₄O₂

furfural

¹A^'

OCCO trans

654

C₆H₁₂O

Oxepane

655

F₂CCCF₂

tetrafluoroallene

656

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

657

S₄N₄

Tetrasulfur tetranitride

658

C₆H₅CHO

benzaldehyde

¹A^'

C_s

659

CF₂ClCF₂Cl

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

660

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

661

C₆H₄Cl₂

1,4-dichlorobenzene

662

C₆H₅NO

nitrosobenzene

¹A^'

C_s

663

C₃F₆

hexafluoropropene

664

C₈H₁₈O

1-Octanol

665

C₁₀H₁₀

bullvalene

666

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

667

C₁₃H₁₀

Fluorene

668

C₁₄H₁₄

Bibenzyl

¹A

C₂

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 anion	h-
5	H⁺	Hydrogen atom cation	h+
6	D₂	Deuterium diatomic	d2
7	H₂	Hydrogen diatomic	h2
8	H₂^-	hydrogen diatomic anion	h2-
9	H₂⁺	Hydrogen cation	h2+
10	HD	Deuterium hydride	hd
11	He^-	Helium atom anion	he-
12	HeH	Helium hydride	heh
13	Li	Lithium atom	li
14	Li^-	Lithium atom anion	li-
15	Li⁺	Lithium atom cation	li+
16	Na	Sodium atom	na
17	Na^-	Sodium atom anion	na-
18	Na⁺	Sodium atom cation	na+
19	K^-	Potassium atom anion	k-
20	K⁺	Potassium atom cation	k+
21	Cu	Copper atom	cu
22	Cu^-	Copper atom anion	cu-
23	Cu⁺	Copper atom cation	cu+
24	LiH	Lithium Hydride	lih
25	LiH^-	lithium hydride anion	lih-
26	LiH⁺	lithium hydride cation	lih+
27	NaH	sodium hydride	nah
28	NaH^-	sodium hydride anion	nah-
29	NaH⁺	sodium hydride cation	nah+
30	KH⁺	Potassium hydrogen cation	kh+
31	CuH	Copper monohydride	cuh
32	Be	Beryllium atom	be
33	Be^-	Beryllium atom anion	be-
34	Be⁺	Beryllium atom cation	be+
35	Mg	Magnesium atom	mg
36	Mg^-	Magnesium atom anion	mg-
37	Mg⁺	Magnesium atom cation	mg+
38	Ca	Calcium atom	ca
39	Ca^-	Calcium atom anion	ca-
40	Ca⁺	Calcium atom cation	ca+
41	Zn	Zinc atom	zn
42	Zn^-	Zinc atom anion	zn-
43	Zn⁺	Zinc atom cation	zn+
44	BeH	beryllium monohydride	beh
45	BeH^-	berylium monohydride anion	beh-
46	BeH⁺	beryllium monohydride cation	beh+
47	MgH^-	magnesium monohydride anion	mgh-
48	MgH⁺	magnesium monohydride cation	mgh+
49	CaH	Calcium monohydride	cah
50	CaH⁺	Calcium monohydride cation	cah+
51	TiH	Titanium monohydride	tih
52	ZnH	Zinc monohydride	znh
53	BeH₂	beryllium dihydride	beh2
54	MgH₂	magnesium dihydride	mgh2
55	CaH₂	Calcium Hydride	cah2
56	ZnH₂	Zinc hydride	znh2
57	B	Boron atom	b
58	B^-	Boron atom anion	b-
59	B⁺	Boron atom cation	b+
60	Al	Aluminum atom	al
61	Sc	Scandium atom	sc
62	Sc⁺	Scandium cation	sc+
63	BH	Boron monohydride	bh
64	BH^-	boron monohydride anion	bh-
65	BH⁺	boron monohydride cation	bh+
66	AlH	aluminum monohydride	alh
67	AlH^-	aluminum monohydride anion	alh-
68	AlH⁺	aluminum monohydride cation	alh+
69	ScH	Scandium monohydride	sch
70	ScH⁺	Scandium monohydride cation	sch+
71	BH₂	boron dihydride	bh2
72	BH₂^-	boron dihydride anion	bh2-
73	BH₂⁺	Boron dihydride cation	bh2+
74	AlH₂	aluminum dihydride	alh2
75	AlH₂^-	aluminum dihydride anion	alh2-
76	AlH₂⁺	aluminum dihydride cation	alh2+
77	BH₃	boron trihydride	bh3
78	BH₃^-	boron trihydride anion	bh3-
79	AlH₃	aluminum trihydride	alh3
80	AlH₃⁺	aluminum trihydride cation	alh3+
81	ScH₃	Scandium trihydride	sch3
82	GaH₃	Gallium trihydride	gah3
83	BH₄	borohydride	bh4
84	AlH₄^-	Aluminum tetrahydride anion	alh4-
85	C^-	Carbon atom anion	c-
86	C⁺	Carbon atom cation	c+
87	Si	Silicon atom	si
88	Si⁺	Silicon atom cation	si+
89	Ti	Titanium atom	ti
90	Ti^-	Titanium atom anion	ti-
91	Ti⁺	Titanium atom cation	ti+
92	Sn	Tin atom	sn
93	Sn⁺	Tin cation	sn+
94	CH^-	methylidyne anion	ch-
95	CH⁺	Methylidyne cation	ch+
96	SiH^-	silicon monohydride anion	sih-
97	SiH⁺	silicon monohydride cation	sih+
98	GeH⁺	Germaniun monohyrdide cation	geh+
99	CH₂	Methylene	ch2
100	CH₂⁺	methylene cation	ch2+
101	SiH₂	silicon dihydride	sih2
102	SiH₂^-	silicon dihydride anion	sih2-
103	SiH₂⁺	silicon dihydride cation	sih2+
104	GeH₂^-	germylene anion	geh2-
105	CH₃^-	methyl anion	ch3-
106	CH₃⁺	methyl cation	ch3+
107	SiH₃^-	Silyl anion	sih3-
108	CD₄	methane-d4	cd4
109	CH₂D₂	methane-d2	ch2d2
110	CH₃D	methane-d	ch3d
111	CH₄⁺	Methane cation	ch4+
112	CHD₃	methane-d3	chd3
113	SnH₄	Stannane	snh4
114	N^-	Nitrogen atom anion	n-
115	N⁺	Nitrogen atom cation	n+
116	P^-	Phosphorus atom anion	p-
117	P⁺	Phosphorus atom cation	p+
118	V	Vanadium atom	v
119	Sb	Antimony atom	sb
120	NH	Imidogen	nh
121	NH^-	Imidogen anion	nh-
122	NH⁺	imidogen cation	nh+
123	PH^-	phosphorus monohydride anion	ph-
124	PH⁺	phosphorus monohydride cation	ph+
125	AsH⁺	Arsenic monohydride cation	ash+
126	SbH	Antimony monohydride	sbh
127	ND₂	Amidogen-d2	nd2
128	NH₂^-	amino anion	nh2-
129	PH₂	Phosphino radical	ph2
130	PH₂^-	Phosphino anion	ph2-
131	PH₂⁺	Phosphino cation	ph2+
132	AsH₂	Arsenic dihydride	ash2
133	AsH₂⁺	Arsenic dihydride cation	ash2+
134	ND₃	Ammonia-d3	nd3
135	NH₃^-	Ammonia anion	nh3-
136	NH₃⁺	ammonia cation	nh3+
137	SbH₃	Stibine	sbh3
138	NH₄⁺	ammonium cation	nh4+
139	PH₄⁺	phosphonium cation	ph4+
140	O^-	Oxygen atom anion	o-
141	O⁺	Oxygen atom cation	o+
142	S	Sulfur atom	s
143	S^-	Sulfur atom anion	s-
144	S⁺	Sulfur atom cation	s+
145	Cr	Chromium atom	cr
146	Te	Tellurium atom	te
147	Te⁺	Tellurium atom cation	te+
148	DO	Hydroxyl-d	od
149	OH^-	hydroxide anion	oh-
150	DS	Mercapto-d	ds
151	HS	Mercapto radical	hs
152	TeH	Telluryl radical	teh
153	D₂O	Deuterium oxide	d2o
154	D₂S	Hydrogen sulfide-d2	d2s
155	H₂S^-	Hydrogen sulfide anion	h2s-
156	H₂Te	Hydrogen Telluride	h2te
157	H₃O⁺	hydronium cation	h3o+
158	F^-	Fluorine atom anion	f-
159	F⁺	Fluorine atom cation	f+
160	Cl^-	Chlorine atom anion	cl-
161	Cl⁺	Chlorine atom cation	cl+
162	Mn	Manganese atom	mn
163	I	Iodine atom	iodine
164	I^-	Iodine atom anion	iodine-
165	I⁺	Iodine atom cation	iodine+
166	DF	Hydrofluoric acid-d	df
167	DCl	Hydrochloric acid-d	dcl
168	HI	Hydrogen iodide	hi
169	HI⁺	Hydrogen iodide cation	hi+
170	H₂F⁺	dihydrogen fluoride cation	h2f+
171	H₂I⁺	Iodonium	h2i+
172	Ne	Neon atom	ne
173	Ne^-	Neon atom anion	ne-
174	Ne⁺	Neon atom cation	ne+
175	Ar	Argon atom	ar
176	Ar^-	Argon atom anion	ar-
177	Ar⁺	Argon atom cation	ar+
178	Fe	Iron atom	fe
179	Xe	Xenon atom	xe
180	NeH	neon hydrogen	neh
181	NeH⁺	neon hydrogen cation	neh+
182	XeH⁺	Xenon, protonated	xeh+
183	H₂Ar	H2 Ar dimer	h2ar
184	Co	Cobalt atom	cobalt
185	Li₂	Lithium diatomic	li2
186	Li₂^-	lithium diatomic anion	li2-
187	Li₂⁺	lithium diatomic cation	li2+
188	NaLi^-	lithium sodium anion	lina-
189	NaLi⁺	lithium sodium cation	lina+
190	LiK	Lithium Potassium	lik
191	Na₂⁺	sodium diatomic cation	na2+
192	NaK	Sodium Potassium	nak
193	NaK⁺	Sodium Potassium diatomic cation	nak+
194	K₂	Potassium diatomic	k2
195	Cu₂	Copper diatomic	cu2
196	LiBe	Lithium Beryllium	libe
197	LiMg	Lithium magnesium	limg
198	NaBe	Sodium Beryllium	nabe
199	NaMg	Sodium Magnesium	namg
200	Be₂	Beryllium diatomic	be2
201	Be₂^-	Beryllium diatomic anion	be2-
202	Be₂⁺	Beryllium diatomic cation	be2+
203	BeMg	Beryllium Magnesium	bemg
204	Mg₂	Magnesium diatomic	mg2
205	Mg₂^-	magnesium diatomic anion	mg2-
206	Mg₂⁺	magnesium diatomic cation	mg2+
207	Ca₂	Calcium diatomic	ca2
208	LiB	Lithium boride	lib
209	NaAl	Sodium aluminum	naal
210	BeB	Beryllium monoboride	beb
211	B₂	Boron diatomic	b2
212	B₂^-	Boron diatomic anion	b2-
213	BAl	Boron Aluminum	bal
214	Al₂	Aluminum diatomic	al2
215	Al₂^-	aluminum diatomic anion	al2-
216	Al₂⁺	aluminum diatomic cation	al2+
217	BGa	Boron Gallium	bga
218	AlGa	Aluminum Gallium	alga
219	Ga₂	Gallium diatomic	ga2
220	LiBH₄	Lithium borohydride	libh4
221	HBHHBH	Diborane(4) C2V	hbhhbh
222	Al₂H₆	dialane	al2h6
223	Ga₂H₆	digallane	ga2h6
224	LiC	Lithium Carbide	lic
225	BeC	Beryllium Carbide	bec
226	BC	boron monocarbide	bc
227	BC^-	boron monocarbide anion	bc-
228	BC⁺	boron monocarbide cation	bc+
229	AlC	Aluminum carbide	alc
230	C₂	Carbon diatomic	c2
231	C₂^-	carbon diatomic anion	c2-
232	C₂⁺	carbon diatomic cation	c2+
233	SiC	silicon monocarbide	sic
234	SiC^-	silicon monocarbide anion	sic-
235	SiC⁺	silicon monocarbide cation	sic+
236	Si₂	Silicon diatomic	si2
237	Si₂^-	silcon diatomic anion	si2-
238	Si₂⁺	silcon diatomic cation	si2+
239	Ge₂	Germanium diatomic	ge2
240	C₂H	Ethynyl radical	c2h
241	C₂H⁺	Ethynyl cation	c2h+
242	ZnCH₂	Zinc methylene	znch2
243	CCH₂	vinylidene	vinylidene
244	CuCH₃	monomethyl copper	cuch3
245	ZnCH₃	Zinc monomethyl	znch3
246	CH₂BH	methyleneborane	ch2bh
247	C₂H₃^-	vinyl anion	c2h3-
248	C₂H₄^-	Ethylene anion	c2h4-
249	CH₃CH	methylmethylene	ch3ch
250	CH₂SiH₂	silaethylene	ch2sih2
251	CH₃BH₂	methylborane	ch3bh2
252	C₂H₅^-	Ethyl anion	c2h5-
253	C₂H₅⁺	Ethyl cation	c2h5+
254	CH₃SiH₃	methyl silane	ch3sih3
255	GeH₃CH₃	methyl germane	geh3ch3
256	C₂H₇⁺	Ethane, protonated	c2h7+
257	LiN⁺	Lithium Nitride cation	lin+
258	BeN	Beryllium mononitride	ben
259	BeN^-	Beryllium mononitride anion	ben-
260	BeN⁺	Beryllium mononitride cation	ben+
261	BN^-	boron nitride anion	bn-
262	AlN^-	aluminum mononitride anion	aln-
263	AlN⁺	aluminum mononitride cation	aln+
264	BP	Boron monophosphide	bp
265	AlP	Aluminum monophosphide	alp
266	GaN	Gallium mononitride	gan
267	GaP	Gallium monophosphide	gap
268	BN	boron nitride	bn
269	BN⁺	boron nitride cation	bn+
270	AlN	Aluminum nitride	aln
271	CN^-	cyanide anion	cn-
272	CN⁺	Cyano cation	cn+
273	CP	Carbon monophosphide	cp
274	CP^-	carbon monophosphide anion	cp-
275	CP⁺	carbon monophosphide cation	cp+
276	SiN	Silicon nitride	sin
277	SiN^-	silicon mononitride anion	sin-
278	SiN⁺	silicon mononitride cation	sin+
279	SiP^-	Silicon monophosphide anion	sip-
280	SiP⁺	Silicon monophosphide cation	sip+
281	TiN	Titanium mononitride	tin
282	N₂^-	nitrogen diatomic anion	n2-
283	N₂⁺	diatomic nitrogen cation	n2+
284	PN^-	phosphorus nitride anion	pn-
285	PN⁺	phosphorus nitride cation	pn+
286	P₂	Phosphorus diatomic	p2
287	P₂^-	phosphorus diatomic anion	p2-
288	P₂⁺	phosphorus diatomic cation	p2+
289	AsN	Arsenic mononitride	asn
290	AsP	Arsenic monophosphide	asp
291	SbN	Antimony nitride	sbn
292	As₂	Arsenic diatomic	as2
293	HNB	hydrogen nitrogen boron	hnb
294	HNC	hydrogen isocyanide	hnc
295	HCN^-	Hydrogen cyanide anion	hcn-
296	HCP	Phosphaethyne	hcp
297	NNH	Dinitrogen monohydride	nnh
298	HPO	Hydrogen phosphorus oxide	hpo
299	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
300	CNH₂	Aminomethylidyne radical	cnh2
301	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
302	H₂CN	Dihydrogen cyanide radical	h2cn
303	H₂CN⁺	hydrocyanonium cation	h2cn+
304	HCNH	methyleneazane	hcnh
305	HCNH⁺	N-protonated HCN	hcnh+
306	N₂H₂	(E)-diazene	n2h2
307	N₂H₂	(Z)-Diazene	n2h2z
308	CH₂PH	Phosphaethene	ch3p
309	CH₂NH₂⁺	methyleneamine cation	ch2nh2+
310	N₂H₄⁺	hydrazine cation	n2h4+
311	P₂H₄	Diphosphine	p2h4
312	CH₃NH₂⁺	methyl amine cation	ch3nh2+
313	CH₃PH₂	Methyl phosphine	ch3ph2
314	N₂H₅⁺	protonated hydrazine	n2h5+
315	CH₃NH₃⁺	protonated methylamine	ch3nh3+
316	NH₃NH₃	Ammonia Dimer	nh3nh3
317	LiO	lithium oxide	lio
318	LiO^-	lithium oxide anion	lio-
319	LiO⁺	lithium oxide cation	lio+
320	LiS	Lithium monosulfide	lis
321	LiS⁺	Lithium sulfide cation	lis+
322	NaO	sodium monoxide	nao
323	NaO^-	sodium oxide anion	nao-
324	NaO⁺	sodium oxide cation	nao+
325	KO	Potassium monoxide	ko
326	KO⁺	Potassium monoxide cation	ko+
327	NaS	Sodium sulfide	nas
328	CuO	Copper Monoxide	cuo
329	BeO	beryllium oxide	beo
330	BeO^-	Beryllium monoxide anion	beo-
331	BeO⁺	Beryllium monoxide cation	beo+
332	BeS	beryllium sulfide	bes
333	MgO	magnesium oxide	mgo
334	MgO^-	magnesium oxide anion	mgo-
335	MgO⁺	magnesium oxide cation	mgo+
336	MgS	magnesium sulfide	mgs
337	MgS^-	magnesium sulfide anion	mgs-
338	MgS⁺	magnesium sulfide cation	mgs+
339	ZnO	zinc monoxide	zno
340	ZnS	Zinc sulfide	zns
341	BeS^-	Beryllium monosulfide anion	bes-
342	BeS⁺	Beryllium monosulfide cation	bes+
343	BO^-	boron monoxide anion	bo-
344	AlO	Aluminum monoxide	alo
345	AlO^-	Aluminum monoxide anion	alo-
346	AlO⁺	aluminum monoxide cation	alo+
347	BS	boron sulfide	bs
348	BS^-	boron monosulfide anion	bs-
349	BS⁺	boron monosulfide cation	bs+
350	AlS	Aluminum sulfide	als
351	AlS^-	aluminum monosulfide anion	als-
352	AlS⁺	aluminum monosulfide cation	als+
353	ScO	Scandium monoxide	sco
354	BO⁺	boron monoxide cation	bo+
355	CS	carbon monosulfide	cs
356	CS^-	carbon monosulfide anion	cs-
357	CS⁺	carbon monosulfide cation	cs+
358	SiO^-	silicon monoxide anion	sio-
359	SiO⁺	silicon monoxide cation	sio+
360	SiS^-	silicon monosulfide anion	sis-
361	SiS⁺	silicon monosulfide cation	sis+
362	TiO	Titanium monoxide	tio
363	CSe^-	Carbon monoselenide anion	cse-
364	CSe⁺	Carbon monoselenide cation	cse+
365	GeO⁺	Germanium monoxide cation	geo+
366	GeS	Germanium monosulfide	ges
367	NS	Mononitrogen monosulfide	ns
368	NS^-	nitrogen sulfide anion	ns-
369	NS⁺	nitrogen sulfide cation	ns+
370	PO^-	phosphorus monoxide anion	po-
371	PO⁺	phosphorus monoxide cation	po+
372	PS^-	phosphorus monosulfide anion	ps-
373	PS⁺	phosphorus monosulfide cation	ps+
374	VO	Vanadium monoxide	vo
375	AsO	Arsenic monoxide	aso
376	O₂^-	oxygen diatomic anion	o2-
377	O₂⁺	diatomic oxygen cation	o2+
378	SO^-	sulfur monoxide anion	so-
379	S₂^-	sulfur diatomic anion	s2-
380	S₂⁺	sulfur diatomic cation	s2+
381	SeO^-	selenium monoxide anion	seo-
382	SeO⁺	selenium monoxide cation	seo+
383	SeS	Selenium monosulfide	ses
384	SeS^-	selenium monosulfide anion	ses-
385	SeS⁺	selenium monosulfide cation	ses+
386	TeO	Tellurium monoxide	teo
387	Se₂^-	selenium diatomic anion	se2-
388	Se₂⁺	selenium diatomic cation	se2+
389	Te₂	Tellurium diatomic	te2
390	NaOH	sodium hydroxide	naoh
391	MgOH	magnesium hydroxide	mgoh
392	CaOH	Calcium monohydroxide	caoh
393	COH⁺	Carbon Monoxide, protonated	coh+
394	HCS	Thioformyl radical	hcs
395	HCS^-	Thioformyl anion	hcs-
396	HCS⁺	Thioformyl cation	hcs+
397	HNO^-	Nitrosyl hydride anion	hno-
398	NOH	Hydroxyimidogen	noh
399	NOH⁺	O-protonated nitric oxide	noh+
400	HNS	Sulfur imide	hns
401	HNS^-	Sulfur imide anion	hns-
402	HO₂	Hydroperoxy radical	ho2
403	HO₂^-	Hydroperoxy anion	ho2-
404	HO₂⁺	Hydroperoxy cation	ho2+
405	HS₂	Thiosulfeno radical	hs2
406	HOCH	hydroxycarbene	hoch
407	H₂CS⁺	thioformaldehyde cation	h2cs+
408	H₂NO	nitroxide	h2no
409	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
410	H₂S₂	Disulfane	h2s2
411	H₂S₂⁺	hydrogen disulfide cation	h2s2+
412	CH₂OH	Hydroxymethyl radical	ch2oh
413	CH₃O	Methoxy radical	ch3o
414	CH₃O⁺	Methoxy cation	ch3o+
415	CH₃S	thiomethoxy	ch3s
416	H₂CSH⁺	Thioformaldehyde, protonated	h2csh+
417	NH₃O	Ammonia Oxide	nh3o
418	H₂POH	Phosphinous acid	h2poh
419	H₃PO	Phosphine oxide	h3po
420	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
421	CH₃OH^-	Methyl alcohol anion	ch3oh-
422	CH₃SH⁺	Methanethiol cation	ch3sh+
423	CH₃SeH	Methane selenol	ch3seh
424	H₂OH₂O	water dimer	h2oh2o
425	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
426	CH₃SH₂⁺	protonated methylsulfide	ch3sh2+
427	H₂ONH₃	Water Ammonia Dimer	h2onh3
428	LiCl^-	lithium chloride anion	licl-
429	NaF	sodium fluoride	naf
430	NaF^-	sodium fluoride anion	naf-
431	KF	Potassium Fluoride	kf
432	NaCl	Sodium Chloride	nacl
433	NaCl^-	sodium chloride anion	nacl-
434	NaCl⁺	sodium chloride cation	nacl+
435	KCl	Potassium Chloride	kcl
436	CuF	Copper monofluoride	cuf
437	LiBr^-	lithium bromide anion	libr-
438	LiBr⁺	lithium bromide cation	libr+
439	CuCl	Copper monochloride	cucl
440	NaBr	Sodium Bromide	nabr
441	NaBr^-	sodium bromide anion	nabr-
442	NaBr⁺	sodium bromide cation	nabr+
443	KBr	Potassium Bromide	kbr
444	LiI	Lithium Iodide	lii
445	NaI	Sodium Iodide	nai
446	KI	Potassium Iodide	ki
447	LiF^-	lithium fluoride anion	lif-
448	BeF	Beryllium monofluoride	bef
449	BeF^-	Beryllium monofluoride anion	bef-
450	BeF⁺	Beryllium monofluoride cation	bef+
451	BeCl	beryllium monochloride	becl
452	MgF	Magnesium monofluoride	mgf
453	MgF^-	magnesium fluoride anion	mgf-
454	MgF⁺	magnesium fluoride cation	mgf+
455	CaF	Calcium monofluoride	caf
456	MgCl	magnesium monochloride	mgcl
457	MgCl^-	magnesium monochloride anion	mgcl-
458	MgCl⁺	magnesium monochloride cation	mgcl+
459	CaCl	calcium monochloride	cacl
460	TiCl	Titanium Monochloride	ticl
461	ZnF	Zinc monofluoride	znf
462	ZnF^-	Zinc monofluoride anion	znf-
463	ZnF⁺	Zinc monofluoride cation	znf+
464	ZnCl	Zinc monochloride	zncl
465	BeCl^-	beryllium monochloride anion	becl-
466	BeCl⁺	beryllium monochloride cation	becl+
467	BF^-	Boron monofluoride anion	bf-
468	BF⁺	Boron monofluoride cation	bf+
469	AlF^-	Aluminum monofluoride anion	alf-
470	AlF⁺	Aluminum monofluoride cation	alf+
471	BCl	boron monochloride	bcl
472	BCl^-	boron monochloride anion	bcl-
473	BCl⁺	boron monochloride cation	bcl+
474	AlCl	Aluminum monochloride	alcl
475	AlCl^-	aluminum monochloride anion	alcl-
476	AlCl⁺	aluminum monochloride cation	alcl+
477	ScF	Scandium monofluoride	scf
478	BBr	Boron monobromide	bbr
479	GaF⁺	Gallium monofluoride cation	gaf+
480	GaCl⁺	Gallium monochloride cation	gacl+
481	AlI	Aluminum monoiodide	ali
482	CF^-	carbon monofluoride anion	cf-
483	CF⁺	carbon monofluoride cation	cf+
484	CCl	carbon monochloride	ccl
485	CCl^-	carbon monochloride anion	ccl-
486	CCl⁺	carbon monochloride cation	ccl+
487	SiF	silicon monofluoride	sif
488	SiF^-	silicon monofluoride anion	sif-
489	SiF⁺	silicon monofluoride cation	sif+
490	SiCl^-	silicon monochloride anion	sicl-
491	SiCl⁺	silicon monochloride cation	sicl+
492	GeF⁺	Germanium monofluoride cation	gef+
493	NF	nitrogen fluoride	nf
494	NF^-	nitrogen monofluorine anion	nf-
495	NF⁺	nitrogen monofluoirde cation	nf+
496	NCl^-	nitrogen monochloride anion	ncl-
497	NCl⁺	nitrogen monochloride cation	ncl+
498	PF	phosphorus monofluoride	pf
499	PF^-	phosphorus monofluoride anion	pf-
500	PF⁺	phosphorus monofluoride cation	pf+

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H^-

Hydrogen atom anion

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

H₂

Hydrogen diatomic

H₂^-

hydrogen diatomic anion

h2-

H₂⁺

Hydrogen cation

h2+

Deuterium hydride

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Lithium atom

Li^-

Lithium atom anion

li-

Li⁺

Lithium atom cation

li+

Sodium atom

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH

Lithium Hydride

lih

LiH^-

lithium hydride anion

lih-

LiH⁺

lithium hydride cation

lih+

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

NaH⁺

sodium hydride cation

nah+

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Beryllium atom

Be^-

Beryllium atom anion

be-

Be⁺

Beryllium atom cation

be+

Magnesium atom

Mg^-

Magnesium atom anion

mg-

Mg⁺

Magnesium atom cation

mg+

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH

beryllium monohydride

beh

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

TiH

Titanium monohydride

tih

ZnH

Zinc monohydride

znh

BeH₂

beryllium dihydride

beh2

MgH₂

magnesium dihydride

mgh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

Boron atom

B^-

Boron atom anion

B⁺

Boron atom cation

Aluminum atom

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

BH₄

borohydride

bh4

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-

SiH⁺

silicon monohydride cation

sih+

GeH⁺

Germaniun monohyrdide cation

geh+

CH₂

Methylene

ch2

100

CH₂⁺

methylene cation

ch2+

101

SiH₂

silicon dihydride

sih2

102

SiH₂^-

silicon dihydride anion

sih2-

103

SiH₂⁺

silicon dihydride cation

sih2+

104

GeH₂^-

germylene anion

geh2-

105

CH₃^-

methyl anion

ch3-

106

CH₃⁺

methyl cation

ch3+

107

SiH₃^-

Silyl anion

sih3-

108

CD₄

methane-d4

cd4

109

CH₂D₂

methane-d2

ch2d2

110

CH₃D

methane-d

ch3d

111

CH₄⁺

Methane cation

ch4+

112

CHD₃

methane-d3

chd3

113

SnH₄

Stannane

snh4

114

N^-

Nitrogen atom anion

115

N⁺

Nitrogen atom cation

116

P^-

Phosphorus atom anion

117

P⁺

Phosphorus atom cation

118

Vanadium atom

119

Antimony atom

120

Imidogen

121

NH^-

Imidogen anion

nh-

122

NH⁺

imidogen cation

nh+

123

PH^-

phosphorus monohydride anion

ph-

124

PH⁺

phosphorus monohydride cation

ph+

125

AsH⁺

Arsenic monohydride cation

ash+

126

SbH

Antimony monohydride

sbh

127

ND₂

Amidogen-d2

nd2

128

NH₂^-

amino anion

nh2-

129

PH₂

Phosphino radical

ph2

130

PH₂^-

Phosphino anion

ph2-

131

PH₂⁺

Phosphino cation

ph2+

132

AsH₂

Arsenic dihydride

ash2

133

AsH₂⁺

Arsenic dihydride cation

ash2+

134

ND₃

Ammonia-d3

nd3

135

NH₃^-

Ammonia anion

nh3-

136

NH₃⁺

ammonia cation

nh3+

137

SbH₃

Stibine

sbh3

138

NH₄⁺

ammonium cation

nh4+

139

PH₄⁺

phosphonium cation

ph4+

140

O^-

Oxygen atom anion

141

O⁺

Oxygen atom cation

142

Sulfur atom

143

S^-

Sulfur atom anion

144

S⁺

Sulfur atom cation

145

Chromium atom

146

Tellurium atom

147

Te⁺

Tellurium atom cation

te+

148

Hydroxyl-d

149

OH^-

hydroxide anion

oh-

150

Mercapto-d

151

Mercapto radical

152

TeH

Telluryl radical

teh

153

D₂O

Deuterium oxide

d2o

154

D₂S

Hydrogen sulfide-d2

d2s

155

H₂S^-

Hydrogen sulfide anion

h2s-

156

H₂Te

Hydrogen Telluride

h2te

157

H₃O⁺

hydronium cation

h3o+

158

F^-

Fluorine atom anion

159

F⁺

Fluorine atom cation

160

Cl^-

Chlorine atom anion

cl-

161

Cl⁺

Chlorine atom cation

cl+

162

Manganese atom

163

Iodine atom

iodine

164

I^-

Iodine atom anion

iodine-

165

I⁺

Iodine atom cation

iodine+

166

Hydrofluoric acid-d

167

DCl

Hydrochloric acid-d

dcl

168

Hydrogen iodide

169

HI⁺

Hydrogen iodide cation

hi+

170

H₂F⁺

dihydrogen fluoride cation

h2f+

171

H₂I⁺

Iodonium

h2i+

172

Neon atom

173

Ne^-

Neon atom anion

ne-

174

Ne⁺

Neon atom cation

ne+

175

Argon atom

176

Ar^-

Argon atom anion

ar-

177

Ar⁺

Argon atom cation

ar+

178

Iron atom

179

Xenon atom

180

NeH

neon hydrogen

neh

181

NeH⁺

neon hydrogen cation

neh+

182

XeH⁺

Xenon, protonated

xeh+

183

H₂Ar

H2 Ar dimer

h2ar

184

Cobalt atom

cobalt

185

Li₂

Lithium diatomic

li2

186

Li₂^-

lithium diatomic anion

li2-

187

Li₂⁺

lithium diatomic cation

li2+

188

NaLi^-

lithium sodium anion

lina-

189

NaLi⁺

lithium sodium cation

lina+

190

LiK

Lithium Potassium

lik

191

Na₂⁺

sodium diatomic cation

na2+

192

NaK

Sodium Potassium

nak

193

NaK⁺

Sodium Potassium diatomic cation

nak+

194

K₂

Potassium diatomic

195

Cu₂

Copper diatomic

cu2

196

LiBe

Lithium Beryllium

libe

197

LiMg

Lithium magnesium

limg

198

NaBe

Sodium Beryllium

nabe

199

NaMg

Sodium Magnesium

namg

200

Be₂

Beryllium diatomic

be2

201

Be₂^-

Beryllium diatomic anion

be2-

202

Be₂⁺

Beryllium diatomic cation

be2+

203

BeMg

Beryllium Magnesium

bemg

204

Mg₂

Magnesium diatomic

mg2

205

Mg₂^-

magnesium diatomic anion

mg2-

206

Mg₂⁺

magnesium diatomic cation

mg2+

207

Ca₂

Calcium diatomic

ca2

208

LiB

Lithium boride

lib

209

NaAl

Sodium aluminum

naal

210

BeB

Beryllium monoboride

beb

211

B₂

Boron diatomic

212

B₂^-

Boron diatomic anion

b2-

213

BAl

Boron Aluminum

bal

214

Al₂

Aluminum diatomic

al2

215

Al₂^-

aluminum diatomic anion

al2-

216

Al₂⁺

aluminum diatomic cation

al2+

217

BGa

Boron Gallium

bga

218

AlGa

Aluminum Gallium

alga

219

Ga₂

Gallium diatomic

ga2

220

LiBH₄

Lithium borohydride

libh4

221

HBHHBH

Diborane(4) C2V

hbhhbh

222

Al₂H₆

dialane

al2h6

223

Ga₂H₆

digallane

ga2h6

224

LiC

Lithium Carbide

lic

225

BeC

Beryllium Carbide

bec

226

boron monocarbide

227

BC^-

boron monocarbide anion

bc-

228

BC⁺

boron monocarbide cation

bc+

229

AlC

Aluminum carbide

alc

230

C₂

Carbon diatomic

231

C₂^-

carbon diatomic anion

c2-

232

C₂⁺

carbon diatomic cation

c2+

233

SiC

silicon monocarbide

sic

234

SiC^-

silicon monocarbide anion

sic-

235

SiC⁺

silicon monocarbide cation

sic+

236

Si₂

Silicon diatomic

si2

237

Si₂^-

silcon diatomic anion

si2-

238

Si₂⁺

silcon diatomic cation

si2+

239

Ge₂

Germanium diatomic

ge2

240

C₂H

Ethynyl radical

c2h

241

C₂H⁺

Ethynyl cation

c2h+

242

ZnCH₂

Zinc methylene

znch2

243

CCH₂

vinylidene

244

CuCH₃

monomethyl copper

cuch3

245

ZnCH₃

Zinc monomethyl

znch3

246

CH₂BH

methyleneborane

ch2bh

247

C₂H₃^-

vinyl anion

c2h3-

248

C₂H₄^-

Ethylene anion

c2h4-

249

CH₃CH

methylmethylene

ch3ch

250

CH₂SiH₂

silaethylene

ch2sih2

251

CH₃BH₂

methylborane

ch3bh2

252

C₂H₅^-

Ethyl anion

c2h5-

253

C₂H₅⁺

Ethyl cation

c2h5+

254

CH₃SiH₃

methyl silane

ch3sih3

255

GeH₃CH₃

methyl germane

geh3ch3

256

C₂H₇⁺

Ethane, protonated

c2h7+

257

LiN⁺

Lithium Nitride cation

lin+

258

BeN

Beryllium mononitride

ben

259

BeN^-

Beryllium mononitride anion

ben-

260

BeN⁺

Beryllium mononitride cation

ben+

261

BN^-

boron nitride anion

bn-

262

AlN^-

aluminum mononitride anion

aln-

263

AlN⁺

aluminum mononitride cation

aln+

264

Boron monophosphide

265

AlP

Aluminum monophosphide

alp

266

GaN

Gallium mononitride

gan

267

GaP

Gallium monophosphide

gap

268

boron nitride

269

BN⁺

boron nitride cation

bn+

270

AlN

Aluminum nitride

aln

271

CN^-

cyanide anion

cn-

272

CN⁺

Cyano cation

cn+

273

Carbon monophosphide

274

CP^-

carbon monophosphide anion

cp-

275

CP⁺

carbon monophosphide cation

cp+

276

SiN

Silicon nitride

sin

277

SiN^-

silicon mononitride anion

sin-

278

SiN⁺

silicon mononitride cation

sin+

279

SiP^-

Silicon monophosphide anion

sip-

280

SiP⁺

Silicon monophosphide cation

sip+

281

TiN

Titanium mononitride

tin

282

N₂^-

nitrogen diatomic anion

n2-

283

N₂⁺

diatomic nitrogen cation

n2+

284

PN^-

phosphorus nitride anion

pn-

285

PN⁺

phosphorus nitride cation

pn+

286

P₂

Phosphorus diatomic

287

P₂^-

phosphorus diatomic anion

p2-

288

P₂⁺

phosphorus diatomic cation

p2+

289

AsN

Arsenic mononitride

asn

290

AsP

Arsenic monophosphide

asp

291

SbN

Antimony nitride

sbn

292

As₂

Arsenic diatomic

as2

293

HNB

hydrogen nitrogen boron

hnb

294

HNC

hydrogen isocyanide

hnc

295

HCN^-

Hydrogen cyanide anion

hcn-

296

HCP

Phosphaethyne

hcp

297

NNH

Dinitrogen monohydride

nnh

298

HPO

Hydrogen phosphorus oxide

hpo

299

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

300

CNH₂

Aminomethylidyne radical

cnh2

301

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

302

H₂CN

Dihydrogen cyanide radical

h2cn

303

H₂CN⁺

hydrocyanonium cation

h2cn+

304

HCNH

methyleneazane

hcnh

305

HCNH⁺

N-protonated HCN

hcnh+

306

N₂H₂

(E)-diazene

n2h2

307

N₂H₂

(Z)-Diazene

n2h2z

308

CH₂PH

Phosphaethene

ch3p

309

CH₂NH₂⁺

methyleneamine cation

ch2nh2+

310

N₂H₄⁺

hydrazine cation

n2h4+

311

P₂H₄

Diphosphine

p2h4

312

CH₃NH₂⁺

methyl amine cation

ch3nh2+

313

CH₃PH₂

Methyl phosphine

ch3ph2

314

N₂H₅⁺

protonated hydrazine

n2h5+

315

CH₃NH₃⁺

protonated methylamine

ch3nh3+

316

NH₃NH₃

Ammonia Dimer

nh3nh3

317

LiO

lithium oxide

lio

318

LiO^-

lithium oxide anion

lio-

319

LiO⁺

lithium oxide cation

lio+

320

LiS

Lithium monosulfide

lis

321

LiS⁺

Lithium sulfide cation

lis+

322

NaO

sodium monoxide

nao

323

NaO^-

sodium oxide anion

nao-

324

NaO⁺

sodium oxide cation

nao+

325

Potassium monoxide

326

KO⁺

Potassium monoxide cation

ko+

327

NaS

Sodium sulfide

nas

328

CuO

Copper Monoxide

cuo

329

BeO

beryllium oxide

beo

330

BeO^-

Beryllium monoxide anion

beo-

331

BeO⁺

Beryllium monoxide cation

beo+

332

BeS

beryllium sulfide

bes

333

MgO

magnesium oxide

mgo

334

MgO^-

magnesium oxide anion

mgo-

335

MgO⁺

magnesium oxide cation

mgo+

336

MgS

magnesium sulfide

mgs

337

MgS^-

magnesium sulfide anion

mgs-

338

MgS⁺

magnesium sulfide cation

mgs+

339

ZnO

zinc monoxide

zno

340

ZnS

Zinc sulfide

zns

341

BeS^-

Beryllium monosulfide anion

bes-

342

BeS⁺

Beryllium monosulfide cation

bes+

343

BO^-

boron monoxide anion

bo-

344

AlO

Aluminum monoxide

alo

345

AlO^-

Aluminum monoxide anion

alo-

346

AlO⁺

aluminum monoxide cation

alo+

347

boron sulfide

348

BS^-

boron monosulfide anion

bs-

349

BS⁺

boron monosulfide cation

bs+

350

AlS

Aluminum sulfide

als

351

AlS^-

aluminum monosulfide anion

als-

352

AlS⁺

aluminum monosulfide cation

als+

353

ScO

Scandium monoxide

sco

354

BO⁺

boron monoxide cation

bo+

355

carbon monosulfide

356

CS^-

carbon monosulfide anion

cs-

357

CS⁺

carbon monosulfide cation

cs+

358

SiO^-

silicon monoxide anion

sio-

359

SiO⁺

silicon monoxide cation

sio+

360

SiS^-

silicon monosulfide anion

sis-

361

SiS⁺

silicon monosulfide cation

sis+

362

TiO

Titanium monoxide

tio

363

CSe^-

Carbon monoselenide anion

cse-

364

CSe⁺

Carbon monoselenide cation

cse+

365

GeO⁺

Germanium monoxide cation

geo+

366

GeS

Germanium monosulfide

ges

367

Mononitrogen monosulfide

368

NS^-

nitrogen sulfide anion

ns-

369

NS⁺

nitrogen sulfide cation

ns+

370

PO^-

phosphorus monoxide anion

po-

371

PO⁺

phosphorus monoxide cation

po+

372

PS^-

phosphorus monosulfide anion

ps-

373

PS⁺

phosphorus monosulfide cation

ps+

374

Vanadium monoxide

375

AsO

Arsenic monoxide

aso

376

O₂^-

oxygen diatomic anion

o2-

377

O₂⁺

diatomic oxygen cation

o2+

378

SO^-

sulfur monoxide anion

so-

379

S₂^-

sulfur diatomic anion

s2-

380

S₂⁺

sulfur diatomic cation

s2+

381

SeO^-

selenium monoxide anion

seo-

382

SeO⁺

selenium monoxide cation

seo+

383

SeS

Selenium monosulfide

ses

384

SeS^-

selenium monosulfide anion

ses-

385

SeS⁺

selenium monosulfide cation

ses+

386

TeO

Tellurium monoxide

teo

387

Se₂^-

selenium diatomic anion

se2-

388

Se₂⁺

selenium diatomic cation

se2+

389

Te₂

Tellurium diatomic

te2

390

NaOH

sodium hydroxide

naoh

391

MgOH

magnesium hydroxide

mgoh

392

CaOH

Calcium monohydroxide

caoh

393

COH⁺

Carbon Monoxide, protonated

coh+

394

HCS

Thioformyl radical

hcs

395

HCS^-

Thioformyl anion

hcs-

396

HCS⁺

Thioformyl cation

hcs+

397

HNO^-

Nitrosyl hydride anion

hno-

398

NOH

Hydroxyimidogen

noh

399

NOH⁺

O-protonated nitric oxide

noh+

400

HNS

Sulfur imide

hns

401

HNS^-

Sulfur imide anion

hns-

402

HO₂

Hydroperoxy radical

ho2

403

HO₂^-

Hydroperoxy anion

ho2-

404

HO₂⁺

Hydroperoxy cation

ho2+

405

HS₂

Thiosulfeno radical

hs2

406

HOCH

hydroxycarbene

hoch

407

H₂CS⁺

thioformaldehyde cation

h2cs+

408

H₂NO

nitroxide

h2no

409

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

410

H₂S₂

Disulfane

h2s2

411

H₂S₂⁺

hydrogen disulfide cation

h2s2+

412

CH₂OH

Hydroxymethyl radical

ch2oh

413

CH₃O

Methoxy radical

ch3o

414

CH₃O⁺

Methoxy cation

ch3o+

415

CH₃S

thiomethoxy

ch3s

416

H₂CSH⁺

Thioformaldehyde, protonated

h2csh+

417

NH₃O

Ammonia Oxide

nh3o

418

H₂POH

Phosphinous acid

h2poh

419

H₃PO

Phosphine oxide

h3po

420

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

421

CH₃OH^-

Methyl alcohol anion

ch3oh-

422

CH₃SH⁺

Methanethiol cation

ch3sh+

423

CH₃SeH

Methane selenol

ch3seh

424

H₂OH₂O

water dimer

h2oh2o

425

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

426

CH₃SH₂⁺

protonated methylsulfide

ch3sh2+

427

H₂ONH₃

Water Ammonia Dimer

h2onh3

428

LiCl^-

lithium chloride anion

licl-

429

NaF

sodium fluoride

naf

430

NaF^-

sodium fluoride anion

naf-

431

Potassium Fluoride

432

NaCl

Sodium Chloride

nacl

433

NaCl^-

sodium chloride anion

nacl-

434

NaCl⁺

sodium chloride cation

nacl+

435

KCl

Potassium Chloride

kcl

436

CuF

Copper monofluoride

cuf

437

LiBr^-

lithium bromide anion

libr-

438

LiBr⁺

lithium bromide cation

libr+

439

CuCl

Copper monochloride

cucl

440

NaBr

Sodium Bromide

nabr

441

NaBr^-

sodium bromide anion

nabr-

442

NaBr⁺

sodium bromide cation

nabr+

443

KBr

Potassium Bromide

kbr

444

LiI

Lithium Iodide

lii

445

NaI

Sodium Iodide

nai

446

Potassium Iodide

447

LiF^-

lithium fluoride anion

lif-

448

BeF

Beryllium monofluoride

bef

449

BeF^-

Beryllium monofluoride anion

bef-

450

BeF⁺

Beryllium monofluoride cation

bef+

451

BeCl

beryllium monochloride

becl

452

MgF

Magnesium monofluoride

mgf

453

MgF^-

magnesium fluoride anion

mgf-

454

MgF⁺

magnesium fluoride cation

mgf+

455

CaF

Calcium monofluoride

caf

456

MgCl

magnesium monochloride

mgcl

457

MgCl^-

magnesium monochloride anion

mgcl-

458

MgCl⁺

magnesium monochloride cation

mgcl+

459

CaCl

calcium monochloride

cacl

460

TiCl

Titanium Monochloride

ticl

461

ZnF

Zinc monofluoride

znf

462

ZnF^-

Zinc monofluoride anion

znf-

463

ZnF⁺

Zinc monofluoride cation

znf+

464

ZnCl

Zinc monochloride

zncl

465

BeCl^-

beryllium monochloride anion

becl-

466

BeCl⁺

beryllium monochloride cation

becl+

467

BF^-

Boron monofluoride anion

bf-

468

BF⁺

Boron monofluoride cation

bf+

469

AlF^-

Aluminum monofluoride anion

alf-

470

AlF⁺

Aluminum monofluoride cation

alf+

471

BCl

boron monochloride

bcl

472

BCl^-

boron monochloride anion

bcl-

473

BCl⁺

boron monochloride cation

bcl+

474

AlCl

Aluminum monochloride

alcl

475

AlCl^-

aluminum monochloride anion

alcl-

476

AlCl⁺

aluminum monochloride cation

alcl+

477

ScF

Scandium monofluoride

scf

478

BBr

Boron monobromide

bbr

479

GaF⁺

Gallium monofluoride cation

gaf+

480

GaCl⁺

Gallium monochloride cation

gacl+

481

AlI

Aluminum monoiodide

ali

482

CF^-

carbon monofluoride anion

cf-

483

CF⁺

carbon monofluoride cation

cf+

484

CCl

carbon monochloride

ccl

485

CCl^-

carbon monochloride anion

ccl-

486

CCl⁺

carbon monochloride cation

ccl+

487

SiF

silicon monofluoride

sif

488

SiF^-

silicon monofluoride anion

sif-

489

SiF⁺

silicon monofluoride cation

sif+

490

SiCl^-

silicon monochloride anion

sicl-

491

SiCl⁺

silicon monochloride cation

sicl+

492

GeF⁺

Germanium monofluoride cation

gef+

493

nitrogen fluoride

494

NF^-

nitrogen monofluorine anion

nf-

495

NF⁺

nitrogen monofluoirde cation

nf+

496

NCl^-

nitrogen monochloride anion

ncl-

497

NCl⁺

nitrogen monochloride cation

ncl+

498

phosphorus monofluoride

499

PF^-

phosphorus monofluoride anion

pf-

500

PF⁺

phosphorus monofluoride cation

pf+

501

PCl

phosphorus chloride

pcl

502

PCl^-

phosphorus monochloride anion

pcl-

503

PCl⁺

phosphorus monochloride cation

pcl+

504

AsF

Arsenic monofluoride

asf

505

NBr

nitrogen monobromide

nbr

506

AsCl

Arsenic monochloride

ascl

507

SbF

Antimony monofluoride

sbf

508

SbCl

Antimony monochloride

sbcl

509

Oxygen monofluoride

510

FO^-

flourine oxide anion

fo-

511

FO⁺

fluorine monoxide cation

fo+

512

ClO^-

chlorine monoxide anion

clo-

513

SF^-

sulfur monofluoride anion

sf-

514

SCl^-

sulfur monochloride anion

scl-

515

BrO^-

Bromine monoxide anion

bro-

516

SeF

Selenium monofluoride

sef

517

SeCl

Selenium monochloride

secl

518

Iodine monoxide

519

F₂^-

flourine diatomic anion

f2-

520

ClF^-

clorine monofluoride anion

clf-

521

Cl₂

Chlorine diatomic

cl2

522

Cl₂^-

chlorine diatomic anion

cl2-

523

BrF^-

bromine fluoride anion

brf-

524

BrF⁺

bromine fluoride cation

brf+

525

BrCl^-

bromine chloride anion

brcl-

526

BrCl⁺

bromine chloride cation

brcl+

527

Iodine monofluoride

528

ICl

Iodine monochloride

icl

529

IBr

Iodine monobromide

ibr

530

I₂

Iodine diatomic

531

I₂⁺

Iodine diatomic cation

i2+

532

HCCl

Chloromethylene

hccl

533

CHBr

bromomethylene

chbr

534

DOCl

Hypochlorous acid-d

docl

535

HOBr

Hypobromous acid

hobr

536

HOBr⁺

Hypobromous acid cation

hobr+

537

HOI

Hypoiodous acid

hoi

538

FHF

Hydrogen difluoride

fhf

539

FHF^-

Hydrogen difluoride anion

fhf-

540

NH₂F

monofluoroamine

nh2f

541

H₂F₂

Hydrogen fluoride dimer

h2f2

542

CD₃F

methylfluoride-d3

cd3f

543

CD₃Cl

methyl chloride d3

cd3cl

544

SiH₃Br

bromosilane

sih3br

545

CH₃I

methyl iodide

ch3i

546

SiH₃I

Silyl Iodide

sih3i

547

Ne₂

Neon diatomic

ne2

548

Ne₂⁺

Neon diatomic cation

ne2+

549

Ar₂⁺

Argon diatomic cation

ar2+

550

Li₃

Lithium trimer

li3

551

Li₃⁺

Lithium trimer cation

li3+

552

C₃⁺

carbon trimer cation

c3+

553

C₃H₃

cyclopropenyl radical

cpr

554

C₃H₃

Propargyl radical

propargyl

555

C₃H₃^-

Propargyl anion

c3h3-

556

C₃H₃⁺

cyclopropenyl cation

cpr+

557

C₃H₃⁺

Propargyl cation

c3h3+

558

C₃H₅

Allyl radical

allyl

559

C₃H₅⁺

Allyl cation

allyl+

560

CH₃CHCH

1-propenyl radical

ch3chch

561

Zn(CH₃)₂

dimethyl zinc

dmz

562

C₃H₇⁺

cyclopropane, protonated

c3h7+

563

SiH₂(CH₃)₂

dimethylsilane

dms

564

NaCN

Sodium Cyanide

nacn

565

CuCN

Copper cyanide

cucn

566

CN₂

3H-Diazirin-3-ylidene

cn2

567

NCN

Cyanoimidogen

ncn

568

N₃^-

azide anion

n3-

569

N₃⁺

azide cation

n3+

570

HCCN

cyanomethylene

hccn

571

CH₂N₂

diazirine

ch2n2

572

CH₂NN

diazomethane

ch2nn

573

NH₂CN

cyanamide

574

CH₃CN⁺

Acetonitrile cation

ch3cn+

575

CH₃NC

methyl isocyanide

ch3nc

576

HNCNH₂⁺

diiminomethane, protonated

hncnh2+

577

NCNH₃⁺

Cyanamide, protonated

ncnh3+

578

CH₂CHNH

vinylazine

ch2chnh

579

CH₃CHN

methylmethaniminyl radical

ch3chn

580

NHCHNH₂

aminomethanimine

cn2h4

581

C₂H₅N

Aziridine

c2h5n

582

CH₂CHNH₂

aminoethene

583

CH₂NCH₃

N-methylmethanimine

nmm

584

CH₃CHNH

ethanimine

585

NH₂BHNH₂

diaminoborane

nh2bhnh2

586

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

587

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

588

CH₃NHCH₃

Dimethylamine

ch3nhch3

589

CH₃PHCH₃

dimethylphosphine

ch3phch3

590

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

591

(CH₃)₂NH₂⁺

dimethylammonium cation

dmam

592

CH₃CH₂NH₃⁺

ethylamine, protonated

pea

593

Li₂O⁺

dilithium oxide cation

li2o+

594

Li₂S

dilithium sulfide

li2s

595

CCO

Dicarbon monoxide

cco

596

CNO^-

fulminate

cno-

597

NCO^-

cyanate

nco-

598

SCN

thiocyanato radical

scn

599

SCN^-

thiocyanide anion

scn-

600

BO₂

Boron dioxide

bo2

601

BO₂^-

Boron dioxide anion

bo2-

602

BO₂⁺

Boron dioxide cation

bo2+

603

N₂O^-

Nitrous oxide anion

n2o-

604

N₂O⁺

Nitrous oxide cation

n2o+

605

NNS

Nitrogen sulfide

nns

606

PPO

Phosphorus oxide phosphide

ppo

607

CO₂^-

Carbon dioxide anion

co2-

608

CO₂⁺

Carbon dioxide cation

co2+

609

OCS⁺

Carbonyl sulfide cation

cos+

610

SiO₂

silicon dioxide

sio2

611

CS₂^-

Carbon disulfide anion

cs2-

612

CS₂⁺

Carbon disulfide cation

cs2+

613

TiO₂

Titanium dioxide

tio2

614

SiS₂

Silicon disulfide

sis2

615

GeS₂

Germanium disulfide

ges2

616

CSe₂

Carbon diselenide

cse2

617

SCTe

Carbon sulfide Telluride

scte

618

NO₂^-

Nitrogen dioxide anion

no2-

619

NO₂⁺

Nitrogen dioxide cation

no2+

620

PO₂

Phosphorus dioxide

po2

621

PO₂^-

Phosphorus dioxide anion

po2-

622

PO₂⁺

Phosphorus dioxide cation

po2+

623

AsO₂

Aresenic dioxide

aso2

624

O₃

Ozone

625

O₃^-

Ozone anion

o3-

626

O₃⁺

Ozone cation

o3+

627

SO₂^-

Sulfur dioxide anion

so2-

628

SO₂⁺

Sulfur dioxide cation

so2+

629

S₃^-

Sulfur trimer anion

s3-

630

S₃⁺

Sulfur trimer cation

s3+

631

SeO₂⁺

Selenium dioxide cation

seo2+

632

TeO₂

Tellurium Dioxide

teo2

633

CS₂H⁺

Carbon disulfide, protonated

cs2h+

634

HNCO

Isocyanic acid

hnco

635

HOCN

cyanic acid

hocn

636

HCO₂^-

formate anion

hco2-

637

HNNO

nitrosoazane

hnno

638

HNNO⁺

Nitrous oxide, N-protonated

hnno+

639

NNOH⁺

Nitrous Oxide, O-protonated

nnoh+

640

HCOO

formate neutral radical

hcoo

641

HOCO⁺

Hydrocarboxyl cation

hoco+

642

HNO₂

Nitrous acid

hno2

643

HNO₂⁺

nitrous acid cation

hno2+

644

SO₂H⁺

protonated sulfur dioxide

so2h+

645

CH₂CO⁺

Ketene cation

ch2co+

646

HCCOH

ethynol

hccoh

647

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

648

NH₂NO

Nitrosamide

nh2no

649

CH₂O₂

Dioxirane

diox

650

H₂O₃

Hydrogen trioxide

h2o3

651

HSSSH

trisulfane

hsssh

652

NaOCH₃

Sodium methoxide

naoch3

653

CH₂BOH

hydroxy(methylene)borane

ch2boh

654

CH₃BO

Borane, methyloxo-

ch3bo

655

CH₂CHO

Vinyloxy radical

ch2cho

656

CH₃CO

Acetyl radical

ch3co

657

CH₃CO^-

Acetyl anion

ch3co-

658

CH₃CO⁺

acetyl cation

ch3co+

659

CH₂NOH

formaldoxime

ch2noh

660

CH₃NO

nitrosomethane

ch3no

661

CNOH₃

1,2-oxaziridine

cnoh3

662

CH₂OOH

CH2OOH radical

ch2ooh

663

CH₃OO

methylperoxy radical

ch3oo

664

CH₃OO^-

methylperoxy anion

ch3oo-

665

CH₃OO⁺

methylperoxy cation

ch3oo+

666

CH₂CHOH

ethenol

ch2choh

667

H₂CONH₂⁺

protonated formamide

h2conh2+

668

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

669

CH₂(OH)₂

methanediol

ch2o2h2

670

CH₃OOH

Methyl peroxide

ch3ooh

671

H₂OH₂CO

water formaldehyde dimer

h2oh2co

672

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

673

CH₃CH₂O

Ethoxy radical

ethoxy

674

CH₃CHOH

1-hydroxy-ethyl radical

ch3choh

675

CH₃CHOH⁺

acetaldehyde, protonated

ch3choh+

676

CH₃OCH₂

methoxymethyl radical

ch3och2

677

CH₃SeCH₃

dimethylselenide

dmse

678

CH₃OHH₂O

methanol water dimer

ch3ohh2o

679

H₂OCH₃OH

water methanol dimer

h2och3oh

680

CuF₂

Copper difluoride

cuf2

681

ZnF₂

Zinc difluoride

znf2

682

FCN

Cyanogen fluoride

fcn

683

ClCN

chlorocyanogen

clcn

684

ICN

Cyanogen iodide

icn

685

BeF₂

Beryllium fluoride

bef2

686

MgF₂

Magnesium fluoride

mgf2

687

BeCl₂

Beryllium chloride

becl2

688

MgCl₂

Magnesium dichloride

mgcl2

689

CaCl₂

Calcium Chloride

cacl2

690

ZnCl₂

Zinc dichloride

zncl2

691

CaF₂

Calcium difluoride

caf2

692

FCO

Carbonyl fluoride

fco

693

FCO⁺

Carbonyl fluoride cation

fco+

694

ClCO

carbonyl monochloride

clco

695

FNS

Thionitrosyl fluoride

fns

696

BrNO

Nitrosyl bromide

brno

697

INO

Nitrosyl iodide

ino

698

CF₂^-

Difluoromethylene anion

cf2-

699

CF₂⁺

Difluoromethylene cation

cf2+

700

SiF₂⁺

Silicon difluoride cation

sif2+

701

CCl₂

dichloromethylene

ccl2

702

CCl₂^-

dichloromethylene anion

ccl2-

703

CCl₂⁺

dichloromethylene cation

ccl2+

704

SiCl₂

Dichlorosilylene

sicl2

705

GeF₂

Germanium difluoride

gef2

706

FOO

Dioxygen monofluoride radical

foo

707

ClOO

chloroperoxy radical

cloo

708

ClOO⁺

chloroperoxy cation

cloo+

709

OClO⁺

Chlorine dioxide cation

oclo+

710

ClSO

Sulfur chloride oxide

clso

711

ClS₂

Sulfur chloride

cls2

712

NF₂

Difluoroamino radical

nf2

713

NF₂⁺

Difluoroamino cation

nf2+

714

F₂O

Difluorine monoxide

f2o

715

SF₂^-

sulfur difluoride anion

sf2-

716

SF₂⁺

sulfur difluoride cation

sf2+

717

Cl₂O

Dichlorine monoxide

cl2o

718

SCl₂

Sulfur dichloride

scl2

719

BrOCl

Bromine hypochlorite

brocl

720

BrOBr

Bromine oxide

brobr

721

F₃^-

trifluoride anion

f3-

722

Cl₃^-

trichloride anion

cl3-

723

I₃^-

triiodide

i3-

724

HCCF⁺

fluoroacetylene cation

hccf+

725

HCCCl

Chloroacetylene

hcccl

726

HFCO

formyl fluoride

hfco

727

HFCO⁺

formyl fluoride cation

hfco+

728

COHCl

Formyl chloride

cohcl

729

COHBr

Formyl bromide

cohbr

730

BHF₂

Difluoroborane

bhf2

731

BHCl₂

Borane, dichloro-

bhcl2

732

CHCl₂

dichloromethyl radical

chcl2

733

HOClO

Chlorous acid

hoclo

734

CH₂FCl

fluorochloromethane

ch2fcl

735

CH₂BrF

Methane, bromofluoro-

ch2fbr

736

CH₂FI

fluoroiodomethane

ch2fi

737

CH₂ClI

chloroiodomethane

ch2cli

738

CH₂BrI

bromoiodomethane

ch2bri

739

CH₂I₂

Diiodomethane

ch2i2

740

SiH₂Cl₂

dichlorosilane

sih2cl2

741

CH₂CHF⁺

fluoroethene cation

ch2chf+

742

C₂H₃Cl

Ethene, chloro-

ch2chcl

743

C₂H₃Br

vinyl bromide

c2h3br

744

C₂H₃I

Vinyl iodide

c2h3i

745

CH₃OCl

methyl hypochlorite

ch3ocl

746

C₂H₅F

fluoroethane

c2h5f

747

CH₃CH₂Cl

Ethyl chloride

c2h5cl

748

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

749

C₂H₅I

Ethyl iodide

c2h5i

750

KrF₂

Krypton difluoride

krf2

751

XeF₂

Xenon difluoride

xef2

752

B₄H₁₀

Tetraborane(10)

b4h10

753

C₄⁺

Carbon tetramer cation

c4+

754

C₄H₂

Diacetylene

c4h2

755

C₂H₃CCH

1-Buten-3-yne

c2h3cch

756

C₄H₄

cyclobutadiene

cbd

757

H₂CCCCH₂

Butatriene

h2cccch2

758

C₄H₆

Cyclobutene

c822355

759

C₄H₆

Methylenecyclopropane

c6142730

760

CH₂CCHCH₃

1,2-Butadiene

butad12

761

CH₂CHCHCH₂

1,3-Butadiene

c106990

762

CH₃CCCH₃

2-Butyne

c503173

763

CHCCH₂CH₃

1-Butyne

c107006

764

CH₃CHCHCH₂

methylallyl radical

c4h7

765

C₄H₈

methylcyclopropane

mcp

766

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

767

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

768

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

769

B(CH₃)₃

trimethylborane

bme3

770

Al(CH₃)₃

trimethyl aluminum

tma

771

C(CH₃)₃

Tert-butyl radical

tbutyl

772

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

773

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

774

CH₃CH(CH₃)CH₃

Isobutane

isobutane

775

SiH(CH₃)₃

trimethylsilane

trimsi

776

Li₃N

trilithium nitride

li3n

777

C₂N₂

Cyanogen

c2n2

778

C₂N₂⁺

Cyanogen cation

c2n2+

779

P₄

Phosphorus tetramer

780

HCCCN

Cyanoacetylene

hcccn

781

C₃H₃N

acrylonitrile

ch2chcn

782

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

783

CH₃N₃

methyl azide

ch3n3

784

NH₂CCNH₂

Diaminoacetylene

daa

785

NH₂CH₂CN

Aminoacetonitrile

aan

786

CH₃NHN₂⁺

methyl azide, protonated

ch3nhn2+

787

CH₅N₃

Guanidine

guanidine

788

C₄H₆

Bicyclo[1.1.0]butane

c157335

789

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

790

CH₆N₃⁺

guanidinium

ch6n3+

791

C₃H₇N

Cyclopropylamine

cpram

792

C₃H₇N

Azetidine

azet

793

C₄H₈

cyclobutane

cbutane

794

C₂H₈N₂

Ethylenediamine

ethdiam

795

CH₃NHNHCH₃

dimethyl hydrazine

dmh

796

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

797

N(CH₃)₃

Trimethylamine

trimeam

798

P(CH₃)₃

trimethylphosphine

tmp

799

As(CH₃)₃

trimethyl arsine

tmas

800

(CH₃)₃NH⁺

protonated trimethyl amine

ptma

801

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

802

C₃O

Tricarbon monoxide

c3o

803

B₂O₂

Diboron dioxide

b2o2

804

CO₃

Carbon trioxide

co3

805

CO₃^--

carbonate

co3--

806

NO₃

Nitrogen trioxide

no3

807

NO₃^-

nitrate anion

no3-

808

NO₃⁺

nitrogen trioxide cation

no3+

809

SO₃^-

Sulfur trioxide anion

so3-

810

SO₃⁺

Sulfur trioxide cation

so3+

811

SeO₃

selenium trioxide

seo3

812

TeO₃

Tellurium trioxide

teo3

813

HCO₃^-

bicarbonate anion

hco3-

814

HSO₃

Hydroxysulfonyl radical

hso3

815

NH₂NO₂

nitramide

nh2no2

816

C₂H₂CO

cyclopropenone

c2h2co

817

HCCCHO

2-propynal

hcccho

818

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

819

H₂CO₃

Carbonic acid

h2co3

820

H₂CS₃

thiocarbonic acid

h2cs3

821

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

822

H₂SO₃

Sulfurous acid

h2so3

823

CH₃COO^-

acetate anion

ch3coo-

824

CH₃ONO

Methyl nitrite

ch3ono

825

NH₂COOH

Carbamic acid

nh2cooh

826

H₃BO₃

Boric acid

h3bo3

827

H₃CO₃⁺

carbonic acid, protonated

h3co3+

828

C₃H₄O

2-Propyn-1-ol

c107197

829

C₃H₄O

allenol

c9000071

830

C₃H₄O

Cyclopropanone

cpone

831

C₃H₄O

Methylketene

c6004440

832

NH₂CONH₂

Urea

urea

833

NH₂CONH₂⁺

Urea cation

urea+

834

NH₂CSNH₂

Thiourea

thiourea

835

C₂H₄O₂

1,3-dioxetane

c2h4o2

836

CH₃COOH

Acetic acid

ch3cooh

837

CH₃OCHO

methyl formate

ch3ocho

838

CHOCH₂OH

hydroxy acetaldehyde

haa

839

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

840

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

841

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

842

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

843

HCOOHH₂O

Formic acid water dimer

hcoohh2o

844

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

845

CH₃COCH₂

Acetonyl radical

ch3coch2

846

CH₃CHNOH

Acetaldoxime

acetaldoxime

847

CH₃CONH₂

Acetamide

acetamide

848

HCONHCH₃

N-methylformamide

nmfa

849

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

850

H₂NCOHNH₂⁺

urea, protonated

ureah+

851

C₂H₅OO

ethylperoxy radical

c2h5oo

852

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

853

C₃H₅OH

Cyclopropanol

cproh

854

C₃H₆O

2-Propen-1-ol

c107186

855

C₃H₆O

Oxetane

oxetane

856

C₃H₆O

Propylene oxide

prox

857

CH₃COCH₃^-

acetone anion

ch3coch3-

858

C₃H₆S

Thietane

thietane

859

C₃H₆S

Thiirane, methyl-

methiirane

860

CH₃CSCH₃

Thioacetone

ch3csch3

861

CH₃OOCH₃

dimethylperoxide

dmp

862

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

863

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

864

HOCH₂CH₂NH₂

monoethanolamine

mea

865

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

866

CH₃OC₂H₅

Ethane, methoxy-

etome

867

CH₃CHSHCH₃

2-Propanethiol

isoprsh

868

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

869

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

870

Na₂F₂

Sodium Fluoride Dimer

na2f2

871

Na₂Cl₂

Disodium dichloride

na2cl2

872

C₂F₂

difluoroacetylene

c2f2

873

C₂Cl₂

dichloroacetylene

c2cl2

874

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

875

FNO₂

Nitryl fluoride

fno2

876

FONO

Nitrosyl hypofluorite

fono

877

ClNO₂

Nitryl chloride

clno2

878

ClONO

chlorine nitrite

clono

879

BrONO

Bromine nitrite

brono

880

N₂F₂

(Z)-Difluorodiazene

n2f2_z

881

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

882

COFCl

Carbonic chloride fluoride

cofcl

883

CCl₂O

Phosgene

cl2co

884

Cl₂CS

Thiophosgene

cl2cs

885

COBr₂

Carbonic dibromide

cobr2

886

BF₃

Borane, trifluoro-

bf3

887

BF₃^-

Borane, trifluoro- anion

bf3-

888

AlF₃

Aluminum trifluoride

alf3

889

AlF₂Cl

Aluminum chloride difluoride

alclf2

890

ScF₃

Scandium trifluoride

ScF3

891

AlFCl₂

Aluminum dichloride fluoride

alcl2f

892

AlCl₃

Aluminum trichloride

alcl3

893

BBr₃

Boron tribromide

bbr3

894

AlBr₃

Aluminum Bromide

albr3

895

ClO₃

Chlorine trioxide

clo3

896

ClO₃^-

chlorate anion

clo3-

897

BrO₃^-

Bromate anion

bro3-

898

CF₃

Trifluoromethyl radical

cf3

899

CF₃^-

Trifluoromethyl anion

cf3-

900

CF₃⁺

Trifluoromethyl cation

cf3+

901

SiF₃

Silicon trifluoride radical

sif3

902

SiF₃⁺

Silicon trifluoride cation

sif3+

903

CCl₃

Trichloromethyl radical

ccl3

904

CCl₃^-

Trichloromethyl anion

ccl3-

905

CCl₃⁺

Trichloromethyl cation

ccl3+

906

SiCl₃

trichlorosilyl radical

sicl3

907

SiCl₃⁺

trichlorosilyl cation

sicl3+

908

FOOF

Perfluoroperoxide

foof

909

F₂SO

Thionyl Fluoride

f2so

910

ClOOCl

Dichlorine dioxide

cloocl

911

FSSF

Difluorodisulfane

fssf

912

S₂F₂

Thio-thionyl fluoride

s2f2

913

SOCl₂

thionyl chloride

socl2

914

SeOCl₂

selenium oxychloride

seocl2

915

NF₃^-

Nitrogen trifluoride anion

nf3-

916

NF₃⁺

Nitrogen trifluoride cation

nf3+

917

PF₃

Phosphorus trifluoride

pf3

918

AsF₃

Arsenic trifluoride

asf3

919

PCl₃

Phosphorus trichloride

pcl3

920

SbF₃

Antimony Trifluoride

sbf3

921

AsCl₃

Arsenous trichloride

ascl3

922

SbCl₃

Antimony Trichloride

sbcl3

923

PBr₃

Phosphorus tribromide

pbr3

924

AsBr₃

Arsenic tribromide

asbr3

925

NI₃

Nitrogen triiodide

ni3

926

PI₃

Phosphorus triiodide

pi3

927

ClSSCl

Disulfur dichloride

s2cl2

928

SF₃

Sulfur trifluoride

sf3

929

ClF₃

Chlorine trifluoride

clf3

930

BrF₃

Bromine trifluoride

brf3

931

IF₃

iodone trifluoride

if3

932

CHF₂Cl

difluorochloromethane

chf2cl

933

CHFCl₂

fluorodichloromethane

chfcl2

934

CDCl₃

trichloromethane-d

cdcl3

935

SiHCl₃

Trichlorosilane

sihcl3

936

CHF₂I

difluoroiodomethane

chf2i

937

CHFClI

fluorochloroiodomethane

chfcli

938

CHCl₂I

dichloroiodomethane

chcl2i

939

CHClBr₂

Methane, dibromochloro-

chclbr2

940

CHBr₃

bromoform

chbr3

941

CHI₃

Iodoform

chi3

942

NF₃H⁺

protonated nitrogen trifluoride

nf3h+

943

C₂H₂F₂

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

c2h2f2e

944

C₂H₂F₂

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

c2h2f2z

945

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

946

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

947

CHClCHCl

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

chclchcle

948

CHClCHCl

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

chclchclz

949

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

950

CH₃COF

Acetyl fluoride

ch3cof

951

CH₂ClCHO

chloroacetaldehyde

ch2clcho

952

CH₃COCl

Acetyl Chloride

ch3cocl

953

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

954

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

955

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

956

CH₂CFCH₃

2-fluoropropene

2fpro

957

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

958

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

959

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

960

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

961

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

962

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

963

CH₃CH₂CH₂Br

n-propyl bromide

prbr

964

CH₃CHBrCH₃

i-propyl bromide

iprbr

965

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

966

C₅H₅

cyclopentadienyl radical

c5h5

967

C₅H₅^-

cylopentadienyl anion

c5h5-

968

C₅H₆

1,3-Cyclopentadiene

c542927

969

C₅H₆

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

c78808

970

C₅H₆

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

c2004695

971

C₅H₆

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

c1574409

972

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

973

C₅H₆

Cyclopropylacetylene

c6746947

974

C₅H₇

1,3-pentadienyl radical

pdyl

975

C₅H₇

cyclopentenyl radical

cpyl

976

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

977

C₅H₈

1,2-Pentadiene

c591957

978

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

979

C₅H₈

1,3-Pentadiene, (E)-

c2004708

980

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

981

C₅H₈

1,4-Pentadiene

c591935

982

C₅H₈

1-pentyne

a1pentyne

983

C₅H₈

2,3-Pentadiene

c591968

984

C₅H₈

Cyclobutane, methylene-

c1120565

985

C₅H₈

Cyclopentene

c142290

986

C₅H₈

Ethenylcyclopropane

c693867

987

C₅H₁₀

1-Butene, 2-methyl-

c563462

988

C₅H₁₀

2-Butene, 2-methyl-

c513359

989

C₅H₁₀

2-Pentene, (E)-

c646048

990

C₅H₁₀

2-Pentene, (Z)-

c627203

991

C₅H₁₀

Cyclopentane

c287923

992

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

993

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

994

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

995

C₅H₁₂

Butane, 2-methyl-

buta2

996

C₅H₁₂

Pentane

pentane

997

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

998

Si(CH₃)₄

tetramethylsilane

tms

999

N₂O₃

Dinitrogen trioxide

n2o3

1000

C₃H₂N₂

Malononitrile

c3h2n2

1001

CH₂N₄

1H-Tetrazole

1htz

1002

C₃H₃N₂

imidazolyl radical

1003

C₃H₃N₂^-

imidizolyl anion

im-

1004

C₂H₃N₃

1H-1,2,4-Triazole

c288880

1005

C₄H₄N

pyrrolide radical

c4h4n

1006

C₄H₄N^-

pyrrolide anion

c4h4n-

1007

C₃H₄N₂

1H-Imidazole

1himidaz

1008

C₃H₄N₂

1H-Pyrazole

1hpyraz

1009

C₃H₄N₂

4H-Imidazole

imid4h

1010

C₄H₅N

(E)-2-Butenenitrile

c627269

1011

C₄H₅N

(Z)-2-Butenenitrile

c1190767

1012

C₄H₅N

2H-pyrrole

pyrrole2

1013

C₄H₅N

3H-pyrrole

pyrrole3

1014

C₄H₅N

Cyclopropanecarbonitrile

c5500210

1015

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

1016

C₄H₆N⁺

pyrrole, alpha-protonated

appyr

1017

C₄H₆N⁺

pyrrole, beta-protonated

bppyr

1018

C₄H₆N⁺

pyrrole, protonated

ppyr

1019

C₃H₆N₂

3-Aminopropionitrile

c151188

1020

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

1021

CH₃CH₂CH₂CN

Butanenitrile

c109740

1022

C₅H₈

Bicyclo[2.1.0]pentane

c185944

1023

C₅H₈

Spiropentane

c157404

1024

C₄H₉N

Cyclobutylamine

cbam

1025

C₄H₉N

Pyrrolidine

pyrrolidine

1026

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

1027

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

1028

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

1029

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

1030

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

1031

NH(C₂H₅)₂

diethylamine

dea

1032

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

1033

C₃O₂⁺

Carbon suboxide cation

c3o2+

1034

MgCO₃

Magnesium Carbonate

mgco3

1035

BeCO₃

Beryllium Carbonate

beco3

1036

CaCO₃

Calcium Carbonate

caco3

1037

ONONO

Nitrosyl nitrite

onono

1038

PO₄^---

phosphate

po4---

1039

SO₄^--

sulfate

so4--

1040

HOONO₂

peroxy nitric acid

hoono2

1041

HSO₄^-

bisulfate anion

hso4-

1042

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

1043

C₃H₂O₂

Propiolic acid

c3h2o2

1044

CHOCOOH

oxo acetic acid

oaa

1045

H₂SO₄

Sulfuric acid

h2so4

1046

H₂SeO₄

Selenic acid

h2seo4

1047

C₃H₃NO

Oxazole

oxazole

1048

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

1049

CH₃NO₃

Methyl nitrate

ch3no3

1050

H₃PO₄

Phosphoric Acid

h3po4

1051

C₄H₄O⁺

Furan cation

furan+

1052

C₄H₄S

Thiophene

furans

1053

C₃H₄O₂

β–Propiolactone

beta

1054

C₃H₄O₂

2-Propenoic acid

propenoic2

1055

C₃H₄O₂

Methyl glyoxal

megly

1056

C₃H₄O₂

propanedial

1057

C₃H₄O₂

propenalol

1058

HOCHCCHOH

allenediol

aldiol

1059

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

1060

C₂H₄O₃

trioxolane124

triox

1061

HOCH₂COOH

Hydroxyacetic acid

hac

1062

CH₂CHCONH₂

Acrylamide

c79061

1063

CH₅N₃S

Hydrazinecarbothioamide

c79196

1064

H₂NCH₂COOH

Glycine

glycine

1065

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

1066

C₄H₆O

cis-2-butenal

butenal2c

1067

C₄H₆O

Cyclobutanone

cbutone

1068

C₄H₆O

Furan, 2,3-dihydro-

furan23h

1069

C₄H₆O

Furan, 2,5-dihydro-

furan25h

1070

CH₂CHOCHCH₂

Vinyl ether

vinylether

1071

CHOCHCHCH₃

2-Butenal

butenal2

1072

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

1073

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

1074

CH₂CHSCHCH₂

Divinyl sulfide

divis

1075

C₂H₆N₂O

Urea, methyl-

c598505

1076

C₃H₆O₂

1,3-Dioxolane

dioxolane

1077

CH₃CH₂COOH

Propanoic Acid

propanoic

1078

CH₃COOCH₃

methyl acetate

aame

1079

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

1080

C₃H₇NO

dimethylformamide

dmf

1081

C₃H₇NO

Propanamide

propanam

1082

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

1083

C₄H₈O

Cyclobutanol

c2919235

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

C₃H₈O₂

1,3-Propanediol

c504632

1089

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

1090

C₃H₈O₂

Methane, dimethoxy-

c109875

1091

C₃H₈O₂

Propylene glycol

c57556

1092

C₃H₈S₂

1,3-Propanedithiol

c109808

1093

C₄H₁₀O

1-Butanol

butanol1

1094

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

1095

C₄H₁₀O

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

butanol2

1096

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

1097

C₄H₁₀O

Propane, 2-methoxy-

c598538

1098

C₄H₁₀O⁺

1-Butanol cation

butanol1+

1099

C₂H₅SC₂H₅

Diethyl sulfide

etset

1100

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

1101

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

1102

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

1103

FNO₃

Fluorine nitrate

fno3

1104

ClONO₂

Chlorine nitrate

clono2

1105

BrONO₂

Bromine nitrate

brono2

1106

TiCl₄

Titanium tetrachloride

ticl4

1107

ClO₄^-

perchlorate anion

clo4-

1108

BF₄^-

tetrafluoroboron anion

bf4-

1109

ClFO₃

Perchloryl fluoride

clfo3

1110

SO₂F₂

Sulfuryl fluoride

so2f2

1111

SO₂Cl₂

Sulfuryl chloride

so2cl2

1112

F₃NO

Nitrogen trifluoride oxide

f3no

1113

F₃PO

Phosphoryl fluoride

pf3o

1114

Cl₃PO

Phosphoryl chloride

pcl3o

1115

CF₄

Carbon tetrafluoride

cf4

1116

SiF₄

Silicon tetrafluoride

sif4

1117

TiF₄

Titanium tetrafluoride

tif4

1118

CFCl₃

Trichloromonofluoromethane

cfcl3

1119

CCl₄⁺

Carbon tetrachloride cation

ccl4+

1120

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

1121

SiCl₄

Silane, tetrachloro-

sicl4

1122

CF₃I

trifluoroiodomethane

cf3i

1123

CBrCl₃

Methane, bromotrichloro-

cbrcl3

1124

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

1125

GeCl₄

Germanium Tetrachloride

gecl4

1126

CCl₃I

trichloroiodomethane

ccl3i

1127

CFBr₃

fluorotribromomethane

cfbr3

1128

CFClBrI

fluorochlorobromoiodomethane

cfclbri

1129

CF₂I₂

difluorodiiodomethane

cf2i2

1130

CCl₂I₂

dichlorodiiodomethane

ccl2i2

1131

SiBr₄

Silicon tetrabromide

sibr4

1132

CBr₃I

tribromoiododmethane

cbr3i

1133

CI₄

tetraiodomethane

ci4

1134

SiI₄

silicon tetraiodide

sii4

1135

ClOF₃

Chlorine trifluoride oxide

clof3

1136

C₂HF₃

Trifluoroethylene

c2hf3

1137

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

1138

CHClCCl₂

Trichloroethylene

chclccl2

1139

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

1140

HClO₄

perchloric acid

hclo4

1141

HSO₃F

Fluorosulfonic acid

hso3f

1142

CF₃OH

trifluoromethanol

cf3oh

1143

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

1144

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

1145

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

1146

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

1147

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

1148

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

1149

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

1150

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

1151

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

1152

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

1153

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

1154

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

1155

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

1156

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

1157

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

1158

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

1159

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

1160

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

1161

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

1162

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

bute2cl1

1163

CH₃CClCHCH₃

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

bute2cl2e

1164

CH₃CClCHCH₃

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

bute2cl2z

1165

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

1166

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

1167

C₄H₉F

1-fluorobutane

butaf1

1168

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

1169

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

1170

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

1171

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

1172

XeF₄

Xenon tetrafluoride

xef4

1173

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

1174

NH₃BF₃

Amminetrifluoroboron

nh3bf3

1175

C₆H₂

hexatriyne

c6h2

1176

C₆H₄

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

c6h4e

1177

C₆H₄

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

c6h4z

1178

C₆H₄

Benzyne

benzyne

1179

C₆H₅

phenyl

1180

C₆H₅^-

phenyl anion

phenyl-

1181

C₆H₆

2,4-Hexadiyne

hexadiyne

1182

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1183

C₆H₆

Hexa-1,5-diene-3-yne

hdy153

1184

C₆H₆

Trimethylenecycopropane

tmcp

1185

C₆H₇⁺

benzene, protonated

c6h7+

1186

C₆H₈

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

c821078

1187

C₆H₈

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

c59660650

1188

C₆H₈

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

hexatri135

1189

C₆H₈

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

hetr234c

1190

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1191

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1192

C₆H₈

3-Methylenecyclopentene

c930267

1193

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1194

C₆H₈

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

c30830207

1195

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1196

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1197

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1198

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1199

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1200

C₆H₁₀

1,5-Hexadiene

c592427

1201

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1202

C₆H₁₀

1-Hexyne

hexyne1

1203

C₆H₁₀

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

hexdi24ee

1204

C₆H₁₀

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

hexdi24ez

1205

C₆H₁₀

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

hexdi24zz

1206

C₆H₁₀

2-Hexyne

c764352

1207

C₆H₁₀

3-Hexyne

hexyne3

1208

C₆H₁₀

cyclohexene

1209

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1210

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1211

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1212

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1213

C₆H₁₂

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

dmcb12t

1214

C₆H₁₂

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

dmcb13t

1215

C₆H₁₂

(E)-2-Hexene

e2hexene

1216

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1217

C₆H₁₂

(E)-hex-3-ene

e3hexene

1218

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1219

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1220

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1221

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1222

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1223

C₆H₁₂

3-methylenepentane

c760214

1224

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1225

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1226

C₆H₁₂

Cyclohexane

cyclohexane

1227

C₆H₁₂

Cyclopentane, methyl-

c96377

1228

C₆H₁₂

Ethylcyclobutane

c4806615

1229

C₆H₁₂

hex-1-ene

hexene1

1230

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1231

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1232

C₆H₁₄

Hexane

hexane

1233

C₆H₁₄

Pentane, 2-methyl-

penta2

1234

C₆H₁₄

Pentane, 3-methyl-

penta3

1235

C₄N₂

2-Butynedinitrile

c4n2

1236

C₄H₂N₂

Fumaronitrile

c4h2n2

1237

C₂H₂N₄

sym-tetrazine

ttz

1238

C₃H₃N₃

1,3,5-Triazine

triazine135

1239

CH₃N₅

5-Aminotetrazole

c4418615

1240

C₄H₄N₂

1,3-Diazine

diazine13

1241

C₄H₄N₂

Pyrazine

pyrazine

1242

C₄H₄N₂

Pyridazine

pyridazine

1243

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1244

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1245

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1246

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1247

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1248

C₅H₅N

Pyridine

pyridine

1249

B₃N₃H₆

borazine

1250

C₆H₆

Fulvene

fulvene

1251

C₅H₆N⁺

Pyridinium

c5h6n

1252

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1253

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1254

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1255

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1256

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1257

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1258

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1259

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1260

C₅H₉N

Pentanenitrile

c110598

1261

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1262

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1263

C₅H₁₁N

Cyclopentanamine

cypentam

1264

C₅H₁₁N

Piperidine

piper

1265

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1266

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1267

Li₂CO₃

Lithium Carbonate

li2co3

1268

Na₂CO₃

Sodium Carbonate

na2co3

1269

C₂O₄^--

oxalate anion

c2o4

1270

MgSO₄

Magnesium Sulfate

mgso4

1271

C₂H₂O₄

Oxalic Acid

oxalic

1272

C₂H₃NO₃

Oxamic acid

oxamic

1273

C₄H₄O₂

2(5H)-Furanone

furanone

1274

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1275

C₂H₄N₂O₂

Oxalamide

oxalamide

1276

C₂H₄N₂S₂

Ethanedithioamide

c79403

1277

C₂H₄CO₃

Ethylene carbonate

etco3

1278

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1279

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1280

C₂H₄O₄

Formic acid dimer

fadimer

1281

C₄H₅NO

3-Methylisoxazole

isox3m

1282

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1283

C₄H₅NS

4-Methylthiazole

c693958

1284

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1285

C₅H₆O

2-methylfuran

furan2m

1286

C₅H₆O

3-Methylfuran

furan3m

1287

C₅H₆S

Thiophene, 2-methyl-

c554143

1288

C₅H₆S

Thiophene, 3-methyl-

c616444

1289

C₄H₆O₂

2,3-Butanedione

c431038

1290

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1291

C₄H₆O₂

Crotonic Acid

crot

1292

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1293

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1294

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1295

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1296

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1297

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1298

C₄H₆OS

Vinyl sulfoxide

c1115157

1299

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1300

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1301

C₃H₆S₃

1,3,5-Trithiane

c3h6s3

1302

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1303

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1304

C₄H₇NO

2-Pyrrolidinone

c616455

1305

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1306

C₄H₇NO

Methacrylamide

c79390

1307

C₄H₇NO

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

c1120645

1308

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1309

C₃H₇ONO

Propyl nitrite

prono

1310

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1311

CH₃CH(NH₂)COOH

Alanine

alanine

1312

CH₃NHCH₂COOH

Sarcosine

sarcosine

1313

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1314

NH₂COOC₂H₅

Urethane

urethane

1315

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1316

C₅H₈O

Cyclopentanone

c120923

1317

C₅H₈O

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

c1487156

1318

C₅H₈O

Methyl cyclopropyl ketone

c765435

1319

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1320

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

c96311

1321

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1322

C₄H₈O₂

1,3-Dioxane

dioxan13

1323

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1324

C₄H₈O₂

1,4-Dioxane

dioxan14

1325

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1326

C₄H₈OS

s-Ethyl thioacetate

c625605

1327

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1328

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1329

C₄H₉NO

Butanamide

c541355

1330

C₄H₉NO

Propanamide, 2-methyl-

c563837

1331

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1332

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1333

C₅H₁₀O

2-methylbutyraldehyde

2meba

1334

C₅H₁₀O

2-Pentanone

mpk

1335

C₅H₁₀O

Cyclopentanol

c96413

1336

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1337

C₅H₁₀O

Pentanal

pal

1338

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1339

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1340

C₅H₁₀S

Cyclopentanethiol

c1679078

1341

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1342

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1343

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1344

C₄H₁₀O₂

1,3-Butanediol

budiol13

1345

C₄H₁₀O₂

1,4-Butanediol

budiol14

1346

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1347

C₄H₁₀OS

Diethyl sulfoxide

c70291

1348

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1349

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1350

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1351

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1352

C₅H₁₂O

1-Pentanol

pentanol1

1353

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1354

C₅H₁₂O

2-Pentanol

peol2

1355

C₅H₁₂O

3-Pentanol

pentan3ol

1356

C₅H₁₂O

Butane, 1-methoxy-

meobu

1357

C₅H₁₂O

Propane, 1-ethoxy-

proet

1358

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1359

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1360

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1361

C₅H₁₂S

1-Pentanethiol

c110667

1362

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1363

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1364

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1365

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1366

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1367

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1368

C₅H₁₂S

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

c6163640

1369

ClCOClCO

Oxalyl chloride

oxcl

1370

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1371

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1372

B₂F₄

Diboron tetrafluoride

b2f4

1373

B₂Cl₄

Diboron tetrachloride

b2cl4

1374

C₂F₄

Tetrafluoroethylene

c2f4

1375

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1376

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

1377

CFClCClF

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

cfclcclf

1378

CFClCFCl

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

cfclcfcl

1379

C₂FCl₃

fluorotrichloroethene

c2fcl3

1380

C₂Cl₄

Tetrachloroethylene

c2cl4

1381

CF₃OF

Trifluoromethylhypofluorite

cf3of

1382

SOF₄

Sulfur tetrafluoride oxide

sof4

1383

AsF₅

Arsenic pentafluoride

asf5

1384

PCl₅

Phosphorus pentachloride

pcl5

1385

SF₅

Sulfur pentafluoride

sf5

1386

SF₅⁺

pentafluoro sulfur cation

sf5+

1387

SbCl₅

Antimony pentachloride

sbcl5

1388

BrF₅

bromine pentafluoride

brf5

1389

ClF₅

chlorinepentafluoride

clf5

1390

IF₅

pentafluoroiodine

if5

1391

CF₃CHO

trifluoroacetaldehyde

cf3cho

1392

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1393

CHFClCHClF

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

chfclchclf

1394

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1395

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1396

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1397

CHFClCHFCl

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

chfclchfcl

1398

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

1399

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

1400

CF₃COOH

trifluoroacetic acid

cf3cooh

1401

C₄H₃ClO

Furan, 2-chloro

fur2cl

1402

C₄H₃ClO

Furan,3-chloro

fur3cl

1403

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1404

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1405

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1406

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1407

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1408

C₄H₈Cl₂

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

c2211678

1409

C₄H₈Cl₂

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

c4028562

1410

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1411

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1412

C₄H₈O₂

Butanoic acid

bua

1413

C₆H₅CH₂

benzyl radical

benzyl

1414

C₆H₅CH₃

toluene

1415

C₇H₈

cycloheptatriene

cht

1416

C₇H₈

Norbornadiene

norbor

1417

C₇H₁₂

Norbornane

nor

1418

C₇H₁₄

cycloheptane

c7h14

1419

C₇H₁₆

2-methylhexane

2mhex

1420

C₇H₁₆

3-methylhexane

hex3m

1421

C₇H₁₆

heptane

1422

C₆H₇N

2-Methylpyridine

1423

C₆H₅NH₂

aniline

1424

C₆H₁₃N

2-Methylpiperidine

pip2m

1425

C₆H₁₃N

cyclohexanamine

cham

1426

C₆H₁₅N

triethylamine

tea

1427

N₂O₅

Dinitrogen pentoxide

n2o5

1428

C₄H₂O₃

Maleic Anhydride

malan

1429

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1430

C₆H₅O

phenoxy radical

phenoxy

1431

C₅H₅NO

2(1H)-Pyridinone

c72762006

1432

C₅H₅NO

2(3H)-Pyridinone

c9000048

1433

C₅H₅NO

2(5H)-Pyridinone

c9000037

1434

C₅H₅NO

2-Pyridinol

c109104

1435

C₅H₅NO

3(2H)-Pyridinone

c9000004

1436

C₅H₅NO

3(4H)-Pyridinone

c9000026

1437

C₅H₅NO

3(6H)-Pyridinone

c9000015

1438

C₅H₅NO

3-Pyridinol

c109002

1439

C₅H₅NO

4(1H)-Pryidinone

c9000060

1440

C₅H₅NO

4(3H)-Pryidinone

c9000059

1441

C₅H₅NO

4-Pyridinol

c626642

1442

C₆H₅OH

phenol

1443

C₆H₆O

2,4-Cyclohexadienone

c24599573

1444

C₆H₆O

2,5-Cyclohexadienone

c5664335

1445

C₆H₅SH

Benzenethiol

phsh

1446

HO₂CCHNH₂CH₂OH

Serine

serine

1447

C₅H₈O₂

Acetylacetone

acac

1448

C₄H₈O₂S

Sulfolane

sulfolane

1449

C₇H₁₀

Norbornene

norbornene

1450

CH(C₂H₃)₃

trivinyl methane

tvm

1451

C₆H₁₀O

cyclohexanone

chexo

1452

C₆H₁₂O

hexanal

c6h12o

1453

C₃H₇OC₃H₇

di-n-propyl ether

propr

1454

CF₃COO^-

trifluoro acetate anion

cf3coo-

1455

CF₃COF

trifluoroacetyl fluoride

cf3cof

1456

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1457

PF₆

Hexafluorophosphate neutral

pf6

1458

PF₆^-

Hexafluorophosphate ion

pf6-

1459

SeF₆

Selenium hexafluoride

sef6

1460

SF₅Cl

sulfur chloropentafluoride

sf5cl

1461

CF₃CHF₂

pentafluoroethane

cf3chf2

1462

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1463

CF₃CHCl₂

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

cf3chcl2

1464

CHCl₂CClF₂

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

chcl2cclf2

1465

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1466

C₆H₅F

Fluorobenzene

bzf

1467

C₆H₅Cl

chlorobenzene

bzcl

1468

C₆H₅Br

bromobenzene

bzbr

1469

C₈H₆

Calicene

calicene

1470

C₆H₅CCH

phenylacetylene

phac

1471

C₈H₆

benzocyclobutadiene

bcbd

1472

C₈H₆

Pentalene

pentalene

1473

C₆H₅CHCH₂

Styrene

styrene

1474

C₈H₈

cyclooctatetraene

cot

1475

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1476

CH₃C₆H₄CH₃

meta-xylene

mxylene

1477

CH₃C₆H₄CH₃

paraxylene

pxylene

1478

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1479

C₈H₁₆

cyclooctane

cyclooct

1480

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1481

C₈H₁₈

Octane

c8h18

1482

C₆H₅CN

phenyl cyanide

phcn

1483

C₆H₁₂N₂

Triethylenediamine

ted

1484

C₄O₄^--

squarate dianion

c4o4--

1485

S₈

Octasulfur

1486

C₆H₄O₂

parabenzoquinone

pbq

1487

C₄H₄N₂O₂

Uracil

uracil

1488

C₆H₅OCH₃

Anisole

anisole

1489

C₅H₉NO₂

Proline

proline

1490

C₆H₁₂O₂

Methyl pivalate

c598981

1491

C₆H₁₂O₂

Hexanoic acid

hexa

1492

C₄F₄

tetrafluorcyclobutadiene

c4f4

1493

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1494

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1495

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1496

CF₂ClCFCl₂

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

cf2clcfcl2

1497

CF₃CCl₃

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

cf3ccl3

1498

C₂F₆

hexafluoroethane

c2f6

1499

C₂Cl₆

hexachloroethane

c2cl6

1500

IF₇

Iodine heptafluoride

if7

1501

C₆H₄F₂

metadifluorobenzene

mdfb

1502

C₆H₄F₂

orthodifluorobenzene

odfb

1503

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1504

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1505

C₉H₈

Indene

indene

1506

C₉H₈

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

snt

1507

C₉H₁₂

n-propyl benzene

prbz

1508

C₉H₂₀

Nonane

nonane

1509

C(CN)₄

tetracyanomethane

c5n4

1510

C₅H₄N₄

purine

1511

C₈H₇N

Indole

indole

1512

C₃H₃N₃O₃

cyanuric acid

cyanuric

1513

C₆H₅NO₂

Nitrobenzene

c6h5no2

1514

C₆H₅COOH

benzoic acid

benzo

1515

CH₃COC₆H₅

acetophenone

acph

1516

C₃Cl₃N₃

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

c3cl3n3

1517

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1518

C₁₀H₈

Azulene

azu

1519

C₁₀H₈

naphthalene

naph

1520

C₁₀H₁₆

adamantane

1521

C₆N₄

Tetracyanoethylene

tcne

1522

C₆N₄^-

tetracyanoethylene anion

tcne-

1523

C₁₀H₂₂

Decane

decane

1524

C₄F₆

perfluorobutadiene

c4f6

1525

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1526

C₃F₈

perfluoropropane

c3f8

1527

Fe(CO)₅

Iron pentacarbonyl

ipc

1528

Fe(C₅H₅)₂

ferrocene

fecp2

1529

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1530

C₁₂H₈

Acenaphthylene

acenaph

1531

C₁₂H₈

biphenylene

biph

1532

C₁₂H₁₀

biphenyl

1533

C₁₂H₁₀

Heptalene

heptalene

1534

C₆H₁₂O₆

Inositol

inositol

1535

C₆F₆

hexafluorobenzene

c6f6

1536

S₂F₁₀

disulphur decafluoride

s2f10

1537

C₁₄H₁₀

Anthracene

anth

1538

C₁₄H₁₀

Phenanthrene

phenanthrene

1539

C₁₂H₁₀N₂

azobenzene

1540

C₆H₅COC₆H₅

benzophenone

1541

C₁₆H₁₀

Pyrene

pyrene

1542

C₁₈H₁₂

Tetracene

tetracene

1543

C₁₉H₁₆

Triphenylmethane

tpm

1544

C₂₄H₁₂

Coronene

coronene

1545

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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