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List of which calculations are completed at B3LYPultrafine /6-31+G**

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count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 H+ Hydrogen atom cation  Kh
4 H2 Hydrogen diatomic 1ΣgD∞h
5 H2- hydrogen diatomic anion 2Σu+D∞h
6 H2+ Hydrogen cation 2Σg+D∞h
7 He Helium atom 1SKh
8 He Helium atom   
9 He+ Helium atom cation 2SKh
10 HeH+ Helium hydride cation 1ΣC∞v
11 He2+ helium diatomic cation 2ΣuD∞h
12 Li Lithium atom 2SKh
13 Li- Lithium atom anion 1SKh
14 Li+ Lithium atom cation 1SKh
15 Na Sodium atom 2SKh
16 Na+ Sodium atom cation 1SKh
17 K Potassium atom 2SKh
18 Cu Copper atom 2SKh
19 LiH Lithium Hydride 1ΣC∞v
20 LiH+ lithium hydride cation 2ΣC∞v
21 KH Potassium hydride 1ΣC∞v
22 Be Beryllium atom 1SKh
23 Be+ Beryllium atom cation 2SKh
24 Mg Magnesium atom 1SKh
25 Mg+ Magnesium atom cation 2SKh
26 Ca Calcium atom 1SKh
27 Zn Zinc atom 1SKh
28 BeH beryllium monohydride 2ΣC∞v
29 MgH magnesium monohydride 2ΣC∞v
30 TiH Titanium monohydride 4ΦC∞v
31 ZnH+ Zinc, protonated   
32 BeH2+ Beryllium dihydride cation   
33 MgH2 magnesium dihydride 1ΣgD∞h
34 B Boron atom 2PKh
35 B Boron atom 4PKh
36 B+ Boron atom cation 1SKh
37 Al Aluminum atom 2PKh
38 Al- Aluminum atom anion 3PKh
39 Al+ Aluminum atom cation 1SKh
40 Sc Scandium atom 2DKh
41 Sc+ Scandium cation 3DKh
42 Ga Gallium atom 2P 
43 Ga- Gallium atom anion 3POh
44 Ga+ Gallium atom cation 1S 
45 BH Boron monohydride 1ΣC∞v
46 BH Boron monohydride 3ΠC∞v
47 ScH Scandium monohydride 1ΣC∞v
48 ScH+ Scandium monohydride cation 2ΣC∞v
49 GaH Gallium monohydride 1ΣC∞v
50 GaH+ Gallium monohydride cation 2ΣC∞v
51 BH2 boron dihydride 2A1C2v
52 AlH2 aluminum dihydride 2A1C2v
53 BH3+ boron trihydride cation 2B2C2v
54 BH3+ boron trihydride cation  C2v
55 AlH3 aluminum trihydride 1A1'D3h
56 AlH3- aluminum trihydride anion  C3v
57 ScH3 Scandium trihydride 1A1'D3h
58 ScH3 Scandium trihydride 1A1C3v
59 BH4 borohydride 2B2C2v
60 BH4- borohydride anion 1A1Td
61 C Carbon atom 3P0Kh
62 C Carbon atom 3P1Kh
63 C- Carbon atom anion 2DKh
64 C+ Carbon atom cation 2PKh
65 Si Silicon atom 3PKh
66 Si Silicon atom 1SKh
67 Si- Silicon atom anion 4SKh
68 Si+ Silicon atom cation 2PKh
69 Ti Titanium atom 3FKh
70 Ge Germanium atom 3PKh
71 Ge- Germanium anion 4SKh
72 Ge+ Germanium cation 2PKh
73 CH Methylidyne 2Π1/2C∞v
74 SiH Silylidyne 2ΠC∞v
75 SiH+ silicon monohydride cation 1ΣC∞v
76 GeH germylidene 2ΠC∞v
77 GeH+ Germaniun monohyrdide cation 1ΣC∞v
78 CH2 Methylene 3B1C2v
79 CH2 Methylene 3ΣGD∞h
80 CH2 Methylene 1A1C2v
81 CH2- methylene anion 2B1C2v
82 CH2+ methylene cation 2A1C2v
83 CH2+ methylene cation 2ΠD∞h
84 SiH2 silicon dihydride 1A1C2v
85 GeH2 germylene 1A1C2v
86 CH3 Methyl radical 2A1D3h
87 CH3- methyl anion 1A1C3v
88 CH3+ methyl cation 1A1'D3h
89 SiH3 Silyl radical 2A1C3v
90 SiH3+ Silyl cation 1A1'D3h
91 GeH3 Germyl radical 2A1C3v
92 GeH3+ germyl cation 1A1'D3h
93 CH4 Methane 1A1Td
94 CH4- Methane anion 2A1Td
95 SiH2D2 silane-d2   
96 SiH4 Silane 1A1Td
97 GeH4 Germane 1A1Td
98 SiH5+ Silane, protonated   
99 N Nitrogen atom 4SKh
100 N+ Nitrogen atom cation 3PKh
101 P Phosphorus atom 4SKh
102 V Vanadium atom 4FKh
103 V+ Vanadium atom cation 5DKh
104 As Arsenic atomic 4SKh
105 As- Arsenic anion 3PKh
106 As+ Arsenic cation 3PKh
107 PH phosphorus monohydride 3Σ-C∞v
108 AsH Arsenic monohydride 3ΣC∞v
109 ND2 Amidogen-d2 2B1C2v
110 NH2 Amino radical 2B1C2v
111 NH2+ Amino cation 3B1C2v
112 NH2+ Amino cation 1A1C2v
113 PH2 Phosphino radical 2B1C2v
114 NH3 Ammonia 1A1C3v
115 NH3- Ammonia anion 2A1C3v
116 NH3+ ammonia cation 2A2"D3h
117 PH3 Phosphine 1A1C3v
118 PH3+ Phosphine cation 2A1C3v
119 AsH3 Arsine 1A1C3v
120 AsH3+ Arsine cation 2A1C3v
121 AsH4+ Arsonium   
122 NH4 Ammonium radical   
123 NH4+ ammonium cation 1A1Td
124 PH4 Phosphoranyl radical   
125 PH4+ phosphonium cation   
126 O Oxygen atom 3SKh
127 O+ Oxygen atom cation 4SKh
128 S Sulfur atom 3PKh
129 S Sulfur atom   
130 S- Sulfur atom anion 2PKh
131 S+ Sulfur atom cation 4SKh
132 Se Selenium atom 3PKh
133 Se- Selenium atom anion 2PKh
134 Se+ Selenium atom cation 4SKh
135 OH Hydroxyl radical 2ΠC∞v
136 OH- hydroxide anion 1ΣC∞v
137 OH+ hydoxyl cation 3ΣC∞v
138 HS Mercapto radical 2ΠC∞v
139 HS- mercapto anion 1ΣC∞v
140 HS+ sulfur monohydride cation 3ΣC∞v
141 CrH Chromium hydride 6ΣC∞v
142 CrH+ Chromium hydride cation 5ΣC∞v
143 HSe Selenium monohydride 2ΠC∞v
144 HSe- selenium monohydride anion 1ΣC∞v
145 HSe+ selenium monohydride cation 3ΣC∞v
146 D2O Deuterium oxide 1A1C2v
147 H2O Water 1A1C2v
148 H2O- water anion 2A1C2v
149 H2O- water anion 2A'Cs
150 H2O+ water cation 2B1C2v
151 HDO Water-d1 1A1C2v
152 D2S Hydrogen sulfide-d2 1A1C2v
153 H2S Hydrogen sulfide 1A1C2v
154 H2S+ Hydrogen sulfide cation 2B1C2v
155 H2Se Hydrogen selenide 1A1C2v
156 H2Se+ Hydrogen selenide cation 2B1C2v
157 H3O+ hydronium cation 1A1C3v
158 H3S+ Sulfonium cation 1A1C3v
159 H3Se+ Hydrogen Selenide, protonated 1A1C3v
160 F Fluorine atom 2PKh
161 F- Fluorine atom anion 1SKh
162 F+ Fluorine atom cation 3SKh
163 F+ Fluorine atom cation 1DKh
164 Cl Chlorine atom 2PKh
165 Cl- Chlorine atom anion 1SKh
166 Cl+ Chlorine atom cation 3PKh
167 Cl+ Chlorine atom cation 1DKh
168 Br Bromine atom 2PKh
169 Br- Bromine atom anion 1SKh
170 Br+ Bromine atom cation 3PKh
171 HF Hydrogen fluoride 1ΣC∞v
172 HF- hydrogen fluoride anion 2ΣC∞v
173 HF+ hydrogen fluoride cation 2ΠC∞v
174 HCl Hydrogen chloride 1ΣC∞v
175 HCl- hydrogen chloride anion 2ΣC∞v
176 HCl+ hydrogen chloride cation 2ΠC∞v
177 HBr hydrogen bromide 1ΣC∞v
178 HBr- hydrogen bromide anion 2ΣC∞v
179 HBr+ hydrogen bromide cation 2ΠC∞v
180 H2Cl+ dihydrogen monochloride cation 1A1C2v
181 H2Br+ protonated hydrogen bromide 2A1C2v
182 Ne Neon atom 1SKh
183 Ne Neon atom   
184 Ne+ Neon atom cation 2PKh
185 Ar Argon atom 1SKh
186 Kr Krypton atom 1SKh
187 Kr+ Krypton cation 2PKh
188 HeLi+ Helium Lithium cation   
189 NeH neon hydrogen 2ΣC∞v
190 ArH+ Argon hydride cation 1ΣC∞v
191 KrH+ Protonated Krypton 1ΣC∞v
192 H2Ar H2 Ar dimer 1ΣC∞v
193 NaLi lithium sodium 1ΣC∞v
194 Na2 Sodium diatomic 1ΣgD∞h
195 Na2- sodium diatomic anion 2ΣuD∞h
196 Na2+ sodium diatomic cation 2ΣgD∞h
197 NaK+ Sodium Potassium diatomic cation 1
198 BeMg Beryllium Magnesium 1ΣC∞v
199 LiB Lithium boride 3ΠC∞v
200 LiAl Lithium Aluminum   
201 NaAl Sodium aluminum 1ΣC∞v
202 BeB Beryllium monoboride 2ΠC∞v
203 B2 Boron diatomic 3ΣgD∞h
204 B2 Boron diatomic 1ΣgD∞h
205 B2 Boron diatomic 5ΣuD∞h
206 B2+ Boron diatomic cation 2ΠD∞h
207 BAl Boron Aluminum 3ΣC∞v
208 BGa Boron Gallium 3ΣC∞v
209 AlGa Aluminum Gallium 3ΣC∞v
210 AlGa Aluminum Gallium 1ΣC∞v
211 Ga2 Gallium diatomic 3Piu 
212 HBBH Diborane(2) 3ΣGD∞h
213 B2H4 Diborane(4) D2d 1A1D2d
214 HBHHBH Diborane(4) C2V 1A1C2v
215 B2H6 Diborane 1AgD2h
216 B2H6+ Diborane cation   
217 Ga2H6 digallane 1AGD2h
218 BeC Beryllium Carbide 3Σ-C∞v
219 BeC Beryllium Carbide   
220 CaC Calcium monocarbide   
221 AlC Aluminum carbide 4ΣC∞v
222 BSi Boron silicide 4ΣC∞v
223 BSi Boron silicide 2ΣC∞v
224 C2 Carbon diatomic 1Σg+D∞h
225 C2 Carbon diatomic 3Σg- 
226 C2+ carbon diatomic cation 4ΣgD∞h
227 GeC Germanium monocarbide 1ΣC∞v
228 SiGe Silicon Germanium   
229 C2H Ethynyl radical 2ΣC∞v
230 C2H Ethynyl radical   
231 C2H- Ethynyl anion 1ΣC∞v
232 C2H+ Ethynyl cation 1ΣC∞v
233 C2H2 Acetylene 1ΣgD∞h
234 C2H2+ acetylene cation 2ΠuD∞h
235 C2H2+ acetylene cation   
236 CCH2 vinylidene 1A1C2v
237 H2CC- vinylidene anion   
238 HCCH- acetylene anion   
239 HCCH- acetylene anion   
240 Si2H2 disilyne   
241 Si2H2 disilyne   
242 Si2H2 disilyne   
243 Si2H2 disilyne   
244 CH3Li methyl lithium 1A1C3v
245 CH2BH methyleneborane 1A1C2v
246 C2H3 vinyl 2A'Cs
247 C2H3- vinyl anion 1A'Cs
248 C2H3+ vinyl cation 1A1C2V bridging H
249 C2H3+ vinyl cation 1A1C2V HCCH2
250 C2H4 Ethylene 1AgD2h
251 C2H4- Ethylene anion 2AgC2h
252 C2H4+ Ethylene cation 2B3D2
253 Si2H4 Disilene   
254 Si2H4 Disilene   
255 Si2H4 Disilene   
256 CH3BH2 methylborane 1A'Cs
257 C2H5 Ethyl radical 2A'Cs
258 C2H6 Ethane 1A1gD3d
259 Si2H6 disilane 1EuD3d
260 LiN Lithium Nitride 3ΣC∞v
261 LiP Lithium monophosphide   
262 LiP Lithium monophosphide   
263 BeN+ Beryllium mononitride cation 3ΣC∞v
264 BeN+ Beryllium mononitride cation 1ΣC∞v
265 MgN Magnesium Nitride   
266 MgN Magnesium Nitride   
267 BP Boron monophosphide 3ΠC∞v
268 BP Boron monophosphide 1ΣC∞v
269 AlP Aluminum monophosphide 3ΣC∞v
270 AlP Aluminum monophosphide 3ΠC∞v
271 AlP Aluminum monophosphide 1ΣC∞v
272 GaP Gallium monophosphide 3ΣC∞v
273 GaP Gallium monophosphide 1ΣC∞v
274 GaAs Gallium arsenide 3Π 
275 GaAs Gallium arsenide 1Σ 
276 BN boron nitride 3ΠC∞v
277 BN boron nitride 1ΣC∞v
278 CN Cyano radical 2ΣC∞v
279 CN- cyanide anion 1ΣC∞v
280 SiP Silicon monophosphide 2ΠC∞v
281 N2 Nitrogen diatomic 1ΣgD∞h
282 N2 Nitrogen diatomic   
283 N2- nitrogen diatomic anion 2ΠgD∞h
284 PN Phosphorus mononitride 1ΣC∞v
285 HCN Hydrogen cyanide 1ΣC∞v
286 HCN+ hydrogen cyanide cation 2ΠC∞v
287 HNC+ hydrogen isocyanide cation   
288 HCP+ Phosphaethyne cation   
289 NNH+ Dinitrogen monohydride cation 1ΣC∞v
290 HPO Hydrogen phosphorus oxide 1A'Cs
291 LiNH2 lithium amide   
292 HBNH Boranimine 1ΣC∞v
293 H2NN Isodiazene   
294 N2H2 (E)-diazene 1AgC2h
295 N2H2 (Z)-Diazene 1A1C2v
296 N2H2+ trans-diazene cation 2AGC2h
297 CH2NH Methanimine 1A'Cs
298 CH2NH+ Methanimine cation   
299 CHNH2 aminomethylene   
300 CHNH2+ Aminocarbene cation   
301 BH2NH2 Boranamine   
302 CH2NH2+ methyleneamine cation 1A1C2v
303 N2H4 Hydrazine 1AC2
304 N2H4+ hydrazine cation 2AGC2h
305 CH3NH2 methyl amine 1A'Cs
306 CH3NH2+ methyl amine cation 2A'Cs
307 CH3PH2 Methyl phosphine 1A'Cs
308 SiH3NH2 Silane, amino   
309 N2H5+ protonated hydrazine 1A'Cs
310 BH3PH3 borane phosphine   
311 BH3NH3 borane ammonia 1A1C3v
312 CH3NH3 methyl ammonium radical 2A1C3v
313 CH3PH3+ methyl phosphine, protonated 1A1C3v
314 NH3NH3 Ammonia Dimer 1AgC2h
315 N2H7+ ammonia ammonium dimer   
316 LiO lithium oxide 2ΣC∞v
317 LiS Lithium monosulfide 2ΠC∞v
318 LiS+ Lithium sulfide cation 3ΣC∞v
319 NaO sodium monoxide 2ΣC∞v
320 KO Potassium monoxide 2ΣC∞v
321 KO+ Potassium monoxide cation 3ΣC∞v
322 NaS Sodium sulfide 2ΠC∞v
323 LiSe Lithium monoselenide   
324 CaO Calcium monoxide 1ΣC∞v
325 CaS Calcium sulfide 1ΣC∞v
326 BO boron monoxide 2ΣC∞v
327 ScO Scandium monoxide 2ΣC∞v
328 GaO Gallium monoxide 2ΣC∞v
329 GaS Gallium monosulfide   
330 CO Carbon monoxide 1ΣC∞v
331 CO- carbon monoxide anion 2ΠC∞v
332 CO+ carbon monoxide cation 2ΣC∞v
333 SiO Silicon monoxide 1ΣC∞v
334 SiS silicon monosulfide 1ΣC∞v
335 TiO Titanium monoxide 3ΔC∞v
336 CSe Carbon monoselenide 1ΣC∞v
337 GeO Germanium monoxide 1ΣC∞v
338 GeO+ Germanium monoxide cation 2ΣC∞v
339 GeS Germanium monosulfide 1ΣC∞v
340 SiSe Silicon Monoselenide   
341 SiSe+ Silicon Monoselenide cation   
342 GeSe Germanium monoselenide   
343 NO Nitric oxide 2ΠC∞v
344 NO- nitric oxide anion 3ΣC∞v
345 NO+ nitric oxide cation 1ΣC∞v
346 NS Mononitrogen monosulfide 2ΠC∞v
347 PO Phosphorus monoxide 2ΠC∞v
348 PS phosphorus sulfide 2ΣC∞v
349 VO Vanadium monoxide 4Σ- 
350 NSe Nitrogen monoselenide 2ΠC∞v
351 AsS Arsenic monosulfide 2ΠC∞v
352 PSe Phosphorus monoselenide 2ΠC∞v
353 AsSe Arsenic monoselenide 2ΠC∞v
354 O2 Oxygen diatomic 3ΣgD∞h
355 O2- oxygen diatomic anion 2ΠD∞h
356 O2-- dioxygen dianion   
357 SO Sulfur monoxide 3ΣC∞v
358 SO Sulfur monoxide 1ΣC∞v
359 SO+ sulfur monoxide cation 2ΠC∞v
360 S2 Sulfur diatomic 3ΣgD∞h
361 SeO Selenium monoxide 3ΣC∞v
362 Se2 Selenium diatomic 3ΣgD∞h
363 LiOH lithium hydroxide 1ΣC∞v
364 KOH Potassium hydroxide 1ΣC∞v
365 BeOH beryllium monohydroxide 2A'Cs
366 BeOH beryllium monohydroxide 2ΣC∞v
367 HBO Boron hydride oxide 1ΣC∞v
368 HBS hydrogen boron sulfide 1ΣC∞v
369 COH Hydroxymethylidyne   
370 COH+ Carbon Monoxide, protonated 1ΣC∞v
371 HCO Formyl radical 2A'Cs
372 HCO- formyl anion 1A'Cs
373 HCO+ Formyl cation 1ΣC∞v
374 HNO Nitrosyl hydride 1A'Cs
375 HNO+ Nitrosyl hydride cation 2A'Cs
376 NOH Hydroxyimidogen 3A"Cs
377 NOH+ O-protonated nitric oxide 2A'Cs
378 HO2 Hydroperoxy radical 2A"Cs
379 HO2+ Hydroperoxy cation 3A"Cs
380 HSO+ Sulfur Monoxide, S-protonated   
381 SOH Sulfur Hydroxide   
382 SOH+ Sulfur Monoxide, protonated   
383 H2CO Formaldehyde 1A1C2v
384 H2CO- formaldehyde anion 2A'Cs
385 H2CO- formaldehyde anion   
386 H2CO+ formaldehyde cation 2B2C2v
387 H2CS Thioformaldehyde 1A1C2v
388 H2CS- thioformaldehyde anion   
389 H2CS- thioformaldehyde anion   
390 H2CS+ thioformaldehyde cation 2B2C2v
391 H2CSe Selenoformaldehyde   
392 H2NO nitroxide 2B1C2v
393 H2NO nitroxide 2A'Cs
394 H2O2 Hydrogen peroxide 1AC2
395 H2O2 Hydrogen peroxide 1AgC2h
396 H2OO water oxide   
397 HOSH hydrogen thioperoxide   
398 H2S2 Disulfane 1AC2
399 H2S2+ hydrogen disulfide cation 2BgC2h
400 H2Se2 hydrogen diselenide   
401 CH2OH Hydroxymethyl radical 2AC1
402 CH2OH+ hydroxymethyl cation 1A'Cs
403 CH3O- methoxy anion 1A1C3v
404 CH3O+ Methoxy cation 3A1C3v
405 H2CSH+ Thioformaldehyde, protonated 1A'Cs
406 NH2OH hydroxylamine 1A'Cs
407 NH2OH+ Hydroxylamine cation   
408 NH2SH Thiohydroxylamine   
409 NH2SH Thiohydroxylamine   
410 NH3S sulfidoazane   
411 CH3OH Methyl alcohol 1A'Cs
412 CH3OH- Methyl alcohol anion 2A'Cs
413 CH3OH- Methyl alcohol anion 2A'CS eclipsed
414 CH3OH+ Methyl alcohol cation 2A"Cs
415 CH3SH Methanethiol 1A'Cs
416 CH3SH+ Methanethiol cation 2A"Cs
417 SiH3OH silanol   
418 NH2OH2+ protonated hydroxylamine   
419 NH3OH+ N-protonated hydroxylamine   
420 H2OH2O water dimer 1A'Cs
421 CH3SH2+ protonated methylsulfide 1A'Cs
422 H2ONH3 Water Ammonia Dimer 1A'C1
423 H5O2+ Dihydroxonium ion 1AC2
424 LiF lithium fluoride 1ΣC∞v
425 LiCl lithium chloride 1ΣC∞v
426 NaF sodium fluoride 1ΣC∞v
427 NaF+ sodium fluoride cation 2ΣC∞v
428 NaCl Sodium Chloride 1ΣC∞v
429 LiBr Lithium Bromide 1ΣC∞v
430 LiF+ lithium fluoride cation 2ΠC∞v
431 MgF+ magnesium fluoride cation 1ΣC∞v
432 TiCl Titanium Monochloride 4ΣC∞v
433 ZnF Zinc monofluoride 2ΣC∞v
434 CaBr Calcium monobromide   
435 BF Boron monofluoride 1ΣC∞v
436 AlF Aluminum monofluoride 1Σ+C∞v
437 ScF Scandium monofluoride 1ΣC∞v
438 GaF Gallium monofluoride 1ΣC∞v
439 GaF+ Gallium monofluoride cation 2ΣC∞v
440 AlBr Aluminum monobromide   
441 GaCl Gallium monochloride 1ΣGC∞v
442 GaCl+ Gallium monochloride cation 2ΣC∞v
443 GaBr Gallium monobromide   
444 CF Fluoromethylidyne 2ΠC∞v
445 SiF silicon monofluoride 2ΠC∞v
446 SiF+ silicon monofluoride cation 1ΣC∞v
447 SiCl Clorosilylidyne 2ΠC∞v
448 CBr Carbon monobromide 2ΠC∞v
449 GeF Germanium monofluoride 2ΠC∞v
450 GeF+ Germanium monofluoride cation 1ΣC∞v
451 GeCl Germanium monochloride 2ΠC∞v
452 GeCl+ Germanium monochloride cation   
453 SiBr Silicon monobromide 2ΠC∞v
454 SiBr+ Silicon monobromide cation   
455 NCl nitrogen monochloride 3ΣC∞v
456 AsF Arsenic monofluoride 3ΣC∞v
457 AsCl Arsenic monochloride 3ΣC∞v
458 PBr Phosphorus monobromide   
459 FO Oxygen monofluoride 2ΠC∞v
460 ClO Monochlorine monoxide 2ΠC∞v
461 ClO+ chlorine monoxide cation 3ΣC∞v
462 SF Monosulfur monofluoride 2ΠC∞v
463 SF+ sulfur monofluoride cation 3ΣC∞v
464 SCl sulfur monochloride 2ΠC∞v
465 SCl+ sulfur monochloride cation 3ΣgC∞v
466 BrO Bromine monoxide 2ΠC∞v
467 BrO+ Bromine monoxide cation   
468 SeF Selenium monofluoride 2ΠC∞v
469 SBr Sulfur monobromide radical   
470 SBr+ Sulfur monobromide cation   
471 SeCl Selenium monochloride 2ΠC∞v
472 SeBr Selenium monobromide   
473 BrCl Bromine monochloride 1ΣC∞v
474 F2 Fluorine diatomic 1ΣgD∞h
475 F2- flourine diatomic anion 2ΣuD∞h
476 F2+ flourine diatomic cation 2ΠgD∞h
477 ClF Chlorine monofluoride 1Σ+C∞v
478 ClF+ clorine monofluoride cation 2ΠC∞v
479 Cl2 Chlorine diatomic 1ΣgD∞h
480 Cl2+ chlorine diatomic cation 2ΠgD∞h
481 BrF Bromine monofluoride 1ΣC∞v
482 Br2 Bromine diatomic 1ΣgD∞h
483 Br2- bromine diatomic anion 2ΣuD∞h
484 Br2+ bromine diatomic cation 2ΠgD∞h
485 HCF Fluoromethylene 1A'Cs
486 HCF Fluoromethylene 3A"Cs
487 HSiF fluorosilylene   
488 HSiCl Chlorosilylene   
489 HSiBr monobromosilylene   
490 HOF Hypofluorous acid 1A'Cs
491 DOCl Hypochlorous acid-d 1A'Cs
492 HOCl hypochlorous acid 1A'Cs
493 HOCl+ hypochlorous acid cation   
494 F2H+ Fluorine, protonated 1A'Cs
495 ClFH+ Chlorine fluoride, F-protonated   
496 FClH+ Chlorine fluoride, Cl-protonated   
497 Cl2H+ Chlorine, protonated 1A'Cs
498 CH2Br bromomethyl radical   
499 CH2F fluoromethyl radical 2ACs
500 CH2F+ fluoromethyl cation   
501 CH2Cl+ chloromethyl cation   
502 CH2Cl chloromethyl radical 2A'Cs
503 CH2Cl chloromethyl radical 2B1C2v
504 NH2Cl chloramine 1A'Cs
505 CH3F+ methyl fluoride cation   
506 CH3F Methyl fluoride 1A1C3v
507 CH3Cl Methyl chloride 1A1C3v
508 CH3Cl+ Methyl chloride cation   
509 SiH3F monofluorosilane 1A1C3v
510 SiH3Cl chlorosilane 1A1C1
511 CH3Br methyl bromide 1A1C3v
512 GeH3F monofluorogermane   
513 GeH3Cl monochlorogermane   
514 SiH3Br bromosilane 1A1C3v
515 NH3Cl+ protonated monochloroammonia   
516 CH3ClH+ methyl chloride, protonated   
517 NH4Cl Ammonium chloride   
518 LiNe+ Lithium Neon cation   
519 Ne2+ Neon diatomic cation 2ΣuD∞h
520 Ar2 Argon diatomic 1SgD∞h
521 Ar2+ Argon diatomic cation 2ΣuD∞h
522 Li3 Lithium trimer 2B2C2v
523 Li3+ Lithium trimer cation 1A1'D3h
524 C3 carbon trimer 1ΣgD∞h
525 C3 carbon trimer 1A1C2v
526 SiC2 Silicon dicarbide   
527 C3H3 cyclopropenyl radical 2A'Cs
528 C3H3 Propargyl radical 2B1Cs
529 C3H4 cyclopropene 1A1C2v
530 CH2CCH2 allene 1A1D2d
531 CH3CCH propyne 1A'C3v
532 C3H5 Allyl radical 2A"Cs
533 C3H6 Cyclopropane 1A1'D3h
534 CH2CHCH3 Propene 1A'Cs
535 C3H7 n-Propyl radical 2A"C1
536 C3H7+ cyclopropane, protonated   
537 CH3CHCH3 Isopropyl radical 2AC2
538 CH3CHCH3+ Isopropyl cation 1AC2
539 C3H8 Propane 1A1C2v
540 Si3H8 trisilane   
541 LiCN lithium cyanide 1ΣC*V LiCN
542 LiCN lithium cyanide 1A'Cs
543 LiCN lithium cyanide 1ΣC*V LiNC
544 NaCN Sodium Cyanide 1ΣC∞v
545 NaCN Sodium Cyanide 1ACs
546 NaCN Sodium Cyanide 1ΣC∞v
547 KCN Potassium cyanide 1ΣC∞v
548 KCN Potassium cyanide 1ΣC∞v
549 KCN Potassium cyanide 1A'Cs
550 ZnCN Zinc monocyanide 2ΣC∞v
551 ZnNC Zinc isocyanide 2ΣC∞v
552 AlCN Aluminum monocyanide   
553 AlNC Aluminum isocyanide   
554 CNN Diazocarbene   
555 N3 azide radical 2ΠgD∞h
556 N3+ azide cation 3ΣgD∞h
557 N3+ azide cation 3ΣC∞v
558 HCCN cyanomethylene 3A"Cs
559 HCCN cyanomethylene 3ΣC∞v
560 HCCN cyanomethylene   
561 HN3 hydrogen azide 1A'Cs
562 HN3+ Hydrazoic acid cation   
563 HNCNH diiminomethane 1AC2
564 CH2NN diazomethane 1A1C2v
565 NH2CN cyanamide 1A'Cs
566 NH2CN cyanamide 1A1C2v
567 HNNNH+ 1,2-Triazadienium   
568 NH2NN+ hydrazoic acid, protonated   
569 CH3CN Acetonitrile 1A1C3v
570 CH3CN- acetonitrile anion 2EC3v
571 CH3CN- acetonitrile anion 2A'Cs
572 CHNCH2 2H-Azirine   
573 CHNHCH 1H-Azirine   
574 H2CCNH Ethenimine   
575 H2CNCH methyleneaminomethylene   
576 HCCNH2 Ethynamine   
577 HCNCH2+ 2H-Azirine cation   
578 HNCNH2+ diiminomethane, protonated 1A'Cs
579 NCNH3+ Cyanamide, protonated 1A1C3v
580 NH2CNH+ cyanamide, cn protonated   
581 NH3CN+ cyanamide, amine protonated   
582 CH2CHNH vinylazine 2A"CS cis
583 CH2CHNH vinylazine 2A"CS trans
584 C2H5N Aziridine 1A'C1
585 C2H5NH+ Protonated Aziridine 1A1C2v
586 C2H6N+ aziridine, protonated 1A1C2v
587 CH3CH2NH2 Ethylamine 1A'Cs
588 CH3CH2NH2 Ethylamine   
589 CH3NHCH3 Dimethylamine 1A'Cs
590 CH3PHCH3 dimethylphosphine 1A'Cs
591 (CH3)2NH2+ dimethylammonium cation 1A1C2v
592 CH3CH2NH3+ ethylamine, protonated 1A'Cs
593 Li2O dilithium oxide 1ΣgD∞h
594 Li2S dilithium sulfide 1ΣGD∞h
595 Li2S dilithium sulfide 1A1C2v
596 Na2O disodium monoxide 1ΣgLinear
597 Na2O disodium monoxide 1A1C2v
598 Na2S Sodium sulfide   
599 Na2S Sodium sulfide   
600 LiO2 Lithium dioxide   
601 NaO2 Sodium superoxide   
602 CCO Dicarbon monoxide 3ΣC∞v
603 CCO Dicarbon monoxide 1ΠC∞v
604 NCO isocyanato radical 2ΠC∞v
605 N2O Nitrous oxide 1ΣC∞v
606 N2O- Nitrous oxide anion 2A'Cs
607 CO2 Carbon dioxide 1ΣgD∞h
608 OCS Carbonyl sulfide 1ΣC∞v
609 CS2 Carbon disulfide 1ΣgD∞h
610 TiO2 Titanium dioxide 1A1C2v
611 SiS2 Silicon disulfide 1ΣGD∞h
612 GeO2 Germanium dioxide 1ΣgD∞h
613 OCSe Carbonyl selenide 1ΣC∞v
614 SCSe Carbon sulfide selenide   
615 CSe2 Carbon diselenide 1A1D∞h
616 NO2 Nitrogen dioxide 2A1C2v
617 NO2+ Nitrogen dioxide cation 1ΣGD∞h
618 NSO sulfinyl amidogen   
619 PO2 Phosphorus dioxide 2A1C2v
620 SNO Nitrogen oxide sulfide   
621 O3 Ozone 1A1Cs
622 SO2 Sulfur dioxide 1A1C2v
623 SSO Disulfur monoxide 1A'Cs
624 S3 Sulfur trimer 1A1C2v
625 S3 Sulfur trimer   
626 S3+ Sulfur trimer cation 2B2C2v
627 SeO2 Selenium dioxide 1A1C2v
628 SeO2+ Selenium dioxide cation 2A1C2v
629 HCCO ketenyl radical 2ΠC∞v
630 HCCO ketenyl radical 2A"Cs
631 HCNO fulminic acid 1ΣC∞v
632 HCNO fulminic acid 1A'Cs
633 HNCO Isocyanic acid 1A'Cs
634 HOCN cyanic acid 1A'Cs
635 HNCS Isothiocyanic acid   
636 HSCN thiocyanic acid 1A'Cs
637 HNNO+ Nitrous oxide, N-protonated 1A'Cs
638 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
639 HOCO Hydrocarboxyl radical 1A'cis
640 HOCO Hydrocarboxyl radical 1A'trans
641 HNO2 Nitrous acid 1A'Cs
642 O3H+ protonated ozone 1A'Cs
643 O3H+ protonated ozone   
644 SO2H+ protonated sulfur dioxide 1A'Cs
645 C2H2O Oxirene 1A1C2v
646 CH2CO Ketene 1A1C2v
647 HCCOH ethynol 1A'Cs
648 CH2CS Thioketene   
649 Be(OH)2 Beryllium hydroxide   
650 Be(OH)2 Beryllium hydroxide   
651 NH2NO Nitrosamide 1AC1
652 H2COO Dioxymethyl radical 2A'Cs
653 H2COO+ dioxymethyl cation 2A'Cs
654 HCOOH Formic acid 1A'Cs
655 HCOOH Formic acid   
656 HSSSH trisulfane 1A'Cs
657 CH2BOH hydroxy(methylene)borane 1A'Cs
658 BH3CO Borane carbonyl 1A1C3v
659 CH3BO Borane, methyloxo- 1A1C3v
660 CH2COH+ ketene, protonated   
661 CH3CO Acetyl radical 2A'Cs
662 CH2NOH formaldoxime 1A'Cs
663 CH3NO nitrosomethane 1A'Cs
664 CNOH3 1,2-oxaziridine 1AC1
665 HOCHNH hydroxymethylimine 1A'CS H all up
666 CHSNH2 thioformamide   
667 NHCHSH Methanimidothioic acid   
668 CH3OO methylperoxy radical 2A"Cs
669 C2H4O Ethylene oxide 1A1C2v
670 C2H4O+ ethylene oxide cation   
671 CH2CHOH ethenol 1A'Cs
672 CH3CHO Acetaldehyde 1A'Cs
673 CH3CHO+ acetaldehyde cation   
674 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
675 C2H4S Thiirane 1A1C2v
676 CH2CHSH Ethenethiol   
677 CH3CHS Thioacetaldehyde 1A'C1
678 NH2CHOH+ Formamide, O-protonated   
679 CH3SSH Hydrogen methyl disulfide   
680 HSCH2SH Methanedithiol   
681 H2OH2CO water formaldehyde dimer 1AC1
682 C2H4OH+ ethylene oxide, protonated 1A'Cs
683 CH3CHOH 1-hydroxy-ethyl radical 2AC1
684 CH3CHOH+ acetaldehyde, protonated 1A'Cs
685 NH2CH2OH aminomethanol   
686 CH3CH2OH Ethanol 1A'Cs
687 CH3OCH3 Dimethyl ether 1A1C2v
688 CH3CH2SH ethanethiol 1A'Cs
689 CH3CH2SH ethanethiol 1AC1
690 CH3SCH3 Dimethyl sulfide 1A1C2v
691 CH3SCH3+ dimethyl sulfide cation   
692 CH3SeCH3 dimethylselenide 1A1C2v
693 CH3OHH2O methanol water dimer 1A'C1
694 H2OCH3OH water methanol dimer 1AC1
695 CuF2 Copper difluoride 2ΠgD∞h
696 CNF iso cyanogen fluoride 1ΣC∞v
697 BrCN Cyanogen bromide 1ΣC∞v
698 FBO Boron monofluoride monoxide   
699 BeBr2 Beryllium bromide   
700 CaBr2 Calcium dibromide   
701 FCO Carbonyl fluoride 2A'Cs
702 FCO+ Carbonyl fluoride cation 1ΣC∞v
703 ClCO carbonyl monochloride 2A'Cs
704 BF2 Boron difluoride radical 2A1C2v
705 FNO Nitrosyl fluoride 1A'Cs
706 ClNO Nitrosyl chloride 1A'Cs
707 FNS Thionitrosyl fluoride 1A'Cs
708 FSN Thiazyl fluoride 1A'Cs
709 OPCl Phosphorus oxychloride   
710 CF2 Difluoromethylene 1A1D∞h
711 CFCl chlorofluoromethylene 1A'Cs
712 SiF2 Silicon difluoride 1A1C2v
713 SiF2+ Silicon difluoride cation 2A1C2v
714 CCl2 dichloromethylene 1A1C2v
715 SiCl2 Dichlorosilylene 1A1C2v
716 GeCl2 Germanium dichloride 1A1C2v
717 CBr2 dibromomethylene 1A1C2v
718 CBr2 dibromomethylene 3B1C2v
719 FOO Dioxygen monofluoride radical 2A"Cs
720 FOO+ Fluorine dioxide cation   
721 ClOO chloroperoxy radical 2A"Cs
722 OClO Chlorine dioxide 2B1D∞h
723 OClO- Chlorine dioxide anion 1A'Cs
724 ClSO Sulfur chloride oxide 2A"Cs
725 ClS2 Sulfur chloride 2A"Cs
726 BrOO Bromine dioxide   
727 OBrO Bromine dioxide radical 2B1C2v
728 NF2 Difluoroamino radical 2B1C2v
729 PF2 Phosphorus difluoride   
730 PF2+ Phosphorus difluoride cation   
731 FClO chlorosyl fluoride 1A'Cs
732 F2O Difluorine monoxide 1A1C2v
733 ClOF Chlorine hypofluorite 1A'Cs
734 SF2 sulfur difluoride 1A1C2v
735 Cl2O Dichlorine monoxide 1A1C2v
736 SCl2 Sulfur dichloride 1A1C2v
737 SeF2 Selenium difluoride   
738 SeCl2 Selenium Dichloride   
739 SBr2 Sulfur dibromide   
740 SeBr2 Selenium dibromide   
741 Br3- tribromide anion   
742 SFCl Sulfur chloride fluoride   
743 HCCF Fluoroacetylene 1ΣC∞v
744 HCCCl Chloroacetylene 1ΣC∞v
745 HCCBr bromoacetylene 1ΣC∞v
746 HFCO+ formyl fluoride cation 2A'Cs
747 BHF2 Difluoroborane 1A1C2v
748 BHCl2 Borane, dichloro- 1A1C2v
749 CHCl2 dichloromethyl radical 2B1C2v
750 CHCl2 dichloromethyl radical 2A'Cs
751 CHF2 difluoromethyl radical 2ACs
752 CHF2+ difluoromethyl cation   
753 CHFCl Chlorofluoromethyl radical   
754 CHFCl+ Chlorofluoromethyl cation   
755 CHCl2+ dichloromethyl cation   
756 CHBr2 dibromomethyl radical   
757 NHF2 difluoramine   
758 NHCl2 dichloroamine   
759 CH2F2 Methane, difluoro- 1A1C2v
760 CH2FCl fluorochloromethane 1A'Cs
761 SiH2F2 difluorosilane   
762 CH2Cl2 Methylene chloride 1A1C2v
763 CH2BrF Methane, bromofluoro- 1A'Cs
764 CH2BrCl Methane, bromochloro- 1A'Cs
765 CH2Br2 dibromomethane 1A1C2v
766 SiH2Cl2 dichlorosilane 1A1C2v
767 CH3MgBr Methyl Magnesium Bromide   
768 CH2CHF Ethene, fluoro- 1A'Cs
769 C2H3Cl Ethene, chloro- 1A'Cs
770 CH2FOH fluoromethanol   
771 CH2CH2Cl 2-chloroethyl radical 2A'Cs
772 CHClCH3 1-chloroethyl radical 2AC1
773 C2H5F fluoroethane 1A'Cs
774 CH3CH2Cl Ethyl chloride 1A'Cs
775 C2H5Br Ethyl bromide 1A'Cs
776 B4H10 Tetraborane(10) 1A1C2v
777 C4 Carbon tetramer 3ΣgD∞h
778 C4 Carbon tetramer   
779 C4H2 Diacetylene 1ΣgD∞h
780 C4H2+ diacetlyene cation 2ΠgD∞h
781 C4H4 Tetrahedrane   
782 H2CCCCH2 Butatriene 1AgD2h
783 C4H6 1-Methylcyclopropene 1AC1
784 C4H6 Cyclobutene 1A1C2v
785 C4H6 Methylenecyclopropane 1A1C2v
786 CH2CCHCH3 1,2-Butadiene 1A'C1
787 CH2CHCHCH2 1,3-Butadiene 1AgC2h
788 CHCCH2CH3 1-Butyne 1A'Cs
789 C4H8 methylcyclopropane 1A'Cs
790 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
791 CH2CHCH2CH3 1-Butene 1AC1
792 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
793 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
794 CH3CH2CH2CH3 Butane 1AgAnti
795 CH3CH2CH2CH3 Butane 1AGauche
796 Li3N trilithium nitride 1A'D3h
797 Li3N trilithium nitride 1A1C3v
798 C2N2 Cyanogen 1ΣgD∞h
799 As4 Arsenic tetramer 1A1Td
800 HCCCN+ Cyanoacetylene cation 2ΠC∞v
801 H2CNCN cyanamide, methylene   
802 HNCCNH Ethenediimine   
803 C3H3N acrylonitrile 1A'Cs
804 CH3N3 methyl azide 1A'Cs
805 NH2CCNH2 Diaminoacetylene 1AC2
806 NH2CH2CN Aminoacetonitrile 1A'Cs
807 CH3NHN2+ methyl azide, protonated 1AC1
808 C2H5CN ethyl cyanide 1A'Cs
809 C4H6 Bicyclo[1.1.0]butane 1A1C2v
810 H2NCHCHNH2 diaminoethylene   
811 C3H7N Cyclopropylamine 1A'C1
812 CH7N3 triaminomethane   
813 C4H8 cyclobutane 1A1D2d
814 NH2CH2CH2CH3 1-Propanamine 1A'Cs
815 P(CH3)3 trimethylphosphine 1A1C3v
816 N(SiH3)3 trisilylamine   
817 (CH3)3NH+ protonated trimethyl amine   
818 C3H7NH3+ n-propylamine, protonated 1A'Cs
819 K2O2 dipotassium dioxide   
820 C3O Tricarbon monoxide 1ΣC∞v
821 ONNO NO dimer 1Agtrans C2H
822 ONNO NO dimer 1A1cis C2V
823 S2N2 Disulfur dinitride 1AGD2h
824 CS3-- Carbonotrithioate   
825 NO3- nitrate anion 1A1'D3h
826 SO3 Sulfur trioxide 1A1'D3h
827 SO3-- Sulfate dianion   
828 S4 Sulfur tetramer   
829 S4 Sulfur tetramer   
830 S4 Sulfur tetramer   
831 HNO3 Nitric acid 1A'Cs
832 NH2NO2 nitramide 1A'Cs
833 C3H2O Propadienal   
834 C3H2O Propadienal   
835 C2H2O2 Ethanedial 1AgC2h
836 H2SO3 Sulfurous acid 1A'Cs
837 C2H3NO Nitrosoethylene   
838 CH3NCO methylisocyante   
839 HOCH2CN cyanomethanol   
840 CH3NO2 Methane, nitro- 1A'Cs
841 CH3ONO Methyl nitrite 1A'C1
842 NH2COOH Carbamic acid 1A'Cs
843 NH2COOH Carbamic acid 1AC1
844 H3AlO3 Aluminum hydroxide   
845 CH2CHCHO Acrolein 1A'Cs
846 CH2CHCHO Acrolein   
847 NH2CONH2 Urea 1A1C2v
848 CH3COOH Acetic acid 1A'Cs
849 CH3OCHO methyl formate 1A'Cs
850 NH2COOH2+ Carbamic acid, O-protonated 1AC1
851 NH3COOH+ protonated Carbamic acid 1A'Cs
852 H2OHCOOH Water formic acid dimer 1 1AC1
853 H2OHCOOH Water formic acid dimer 2 1AC1
854 HCOOHH2O Formic acid water dimer 1AC1
855 CH3COCH2 Acetonyl radical 2A"Cs
856 CH2C(OH)NH2 1-amino vinyl alchohol   
857 CH3C(OH)=NH Ethaninidic acid   
858 CH3CHNOH Acetaldoxime 1A'CS cis
859 HCONHCH3 N-methylformamide 1A'CS cis
860 HCONHCH3 N-methylformamide 1A'CS trans
861 CH3CSNH2 Ethanethioamide   
862 CH5N2O+ urea, N-protonated 1A'Cs
863 H2NCOHNH2+ urea, protonated 1A'Cs
864 C3H5OH Cyclopropanol 1AC1
865 C3H6O 2-Propen-1-ol 1AC1
866 C3H6O Acetone enol 1A'Cs
867 C3H6O Oxetane 1A1C2v
868 C3H6O Oxetane 1A'Cs
869 CH3CH2CHO Propanal 1A'Cs
870 CH3COCH3 Acetone 1A1C2v
871 C3H6S Thietane 1A'Cs
872 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
873 CH3SSCH3 Disulfide, dimethyl 1AC2
874 C3H7OH 1-Propanol   
875 CH3OC2H5 Ethane, methoxy- 1A'Cs
876 H2OCH3OCH3 water dimethylether dimer 1AC1
877 Li2F2 Lithium fluoride dimer   
878 FNO2 Nitryl fluoride 1A1C2v
879 FONO Nitrosyl hypofluorite 1A'CS cis
880 ClNO2 Nitryl chloride 1A1C2v
881 ClONO chlorine nitrite 1A'CS cis
882 CF2O Carbonic difluoride 1A1C2v
883 CF2O+ Carbonic difluoride cation   
884 CCl2O Phosgene 1A1C2v
885 BF3 Borane, trifluoro- 1A'D3h
886 BF3+ boron trifluoride cation   
887 AlF3 Aluminum trifluoride 1A1'D3h
888 BClF2 Chlorodifluoroborane   
889 AlF2Cl Aluminum chloride difluoride 1A1C2v
890 ScF3 Scandium trifluoride 1A1'D3h
891 AlFCl2 Aluminum dichloride fluoride 1A1C2v
892 BCl3 Borane, trichloro- 1A1'D3h
893 BCl3+ Boron Trichloride cation   
894 GaF3 Gallium trifluoride 1A1'D3h
895 GaCl3 Gallium trichloride 1A1'D3h
896 CF3- Trifluoromethyl anion 1A1C3v
897 CF3+ Trifluoromethyl cation 1A1'D3h
898 CF2Cl difluorochloromethyl radical   
899 SiF3 Silicon trifluoride radical 2A1C3v
900 SiF3+ Silicon trifluoride cation 1A1'D3h
901 CFCl2 dichlorofluoromethyl radical   
902 CBr3 tribromomethyl radical   
903 ClO2F Chloryl fluoride 1A'Cs
904 ClOOCl Dichlorine dioxide 1AC2
905 SSCl2 Thiothionyl chloride   
906 NF3 Nitrogen trifluoride 1A1C3v
907 NCl3 nitrogen trichloride 1A1C3v
908 AsCl3 Arsenous trichloride 1A1C3v
909 NBr3 Nitrogen Tribromide 1A1C3v
910 ClSSCl Disulfur dichloride 1AC2
911 ClF3 Chlorine trifluoride 1A1'D3h
912 ClF3 Chlorine trifluoride 1A1C2v
913 HClO3 Chloric Acid 1A'Cs
914 HClO3 Chloric Acid 1AC1
915 CHF3 Methane, trifluoro- 1A1C3v
916 CHF2Cl difluorochloromethane 1A'Cs
917 SiHF3 trifluorosilane   
918 CHCl3 Chloroform 1A1C3v
919 CHBrF2 Methane, bromodifluoro- 1A'Cs
920 CHFClBr fluorochlorobromomethane 1AC1
921 CHBrCl2 Methane, bromodichloro- 1A'Cs
922 CHBr2F dibromofluoromethane   
923 NF3H+ protonated nitrogen trifluoride 1A1C3v
924 AsF3H+ Arsenic trifluoride, protonated   
925 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
926 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
927 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
928 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
929 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
930 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
931 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
932 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
933 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
934 CH3COF Acetyl fluoride 1A'NULL
935 CH3COCl Acetyl Chloride 1A'Cs
936 C2H4F2 1,2-difluoroethane 1AgC2H anti
937 C2H4F2 1,2-difluoroethane 1AC2 gauche
938 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
939 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
940 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
941 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
942 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
943 CH2BrCH2Cl 1-bromo-2-chloroethane   
944 CH2BrCH2Cl 1-bromo-2-chloroethane   
945 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
946 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
947 CH2CHCH2F Allyl Fluoride   
948 CH2CHCH2F Allyl Fluoride   
949 CH3CHCHF trans-1-Fluoro-1-propene   
950 CH2FCH2OH 2-fluoroethanol   
951 CH2ClCH2OH 2-Chloroethanol 1A'Cs
952 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
953 CH2FCH2CH3 1-Fluoropropane 1A'Cs
954 CH2FCH2CH3 1-Fluoropropane   
955 CH3CHFCH3 2-Fluoropropane 1A'Cs
956 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
957 B5H9 pentaborane9   
958 C5H4 pentatetraene   
959 C5H6 1,3-Cyclopentadiene 1A1C2v
960 C5H6 Propellane 1A1D3h
961 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
962 C5H8 1,2-Pentadiene 1A'C1
963 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
964 C5H8 1,3-Pentadiene, (E)- 1A'C1
965 C5H8 1,4-Pentadiene 1AC2
966 C5H8 Bicyclo[1.1.1]pentane   
967 C5H8 Cyclopentene 1A'Cs
968 C5H8 Ethenylcyclopropane 1A'Cs
969 C5H10 2-Butene, 2-methyl- 1A'Cs
970 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
971 N2O3 Dinitrogen trioxide 1A'Cs
972 C3H2N2 Malononitrile 1A1Cs
973 CH2N4 1H-Tetrazole 1A'Cs
974 C3H4N2 1H-Imidazole 1A'Cs
975 C3H4N2 1H-Pyrazole 1A'Cs
976 C3H4N2 2H-Imidazole 1A1C2v
977 C3H4N2 4H-Imidazole 1A'Cs
978 C4H5N Cyclopropanecarbonitrile 1A'Cs
979 C4H5N Pyrrole 1A1C2v
980 C4H6N+ pyrrole, alpha-protonated 1A'Cs
981 C4H6N+ pyrrole, beta-protonated 1A'Cs
982 C4H6N+ pyrrole, protonated 1A1C2v
983 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
984 CH3CH2CH2CN Butanenitrile 1A'Cs
985 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
986 C5H8 Spiropentane 1A1D2d
987 C4H9N Cyclobutylamine 1A'Cs
988 C4H9N Pyrrolidine 1A'Cs
989 NH(C2H5)2 diethylamine 1A'Cs
990 C3O2 Carbon suboxide 1ΣGD∞h
991 B2O3 diboron trioxide   
992 B2O3 diboron trioxide   
993 MgCO3 Magnesium Carbonate 1A1C2v
994 BeCO3 Beryllium Carbonate 1A1C2v
995 CHOOCHO diformyl ether   
996 H2SO4 Sulfuric acid 1AC1
997 C3H3NO Isoxazole 1A'Cs
998 C3H3NO Oxazole 1A'Cs
999 C3H3NS Thiazole   
1000 CH3NO3 Methyl nitrate 1A'Cs
1001 C4H4O Furan 1A1C2
1002 CH3COCCH 3-butyn-2-one 1A'Cs
1003 C4H4S Thiophene 1A1C2v
1004 C4H4Se selenophene   
1005 C3H4O2 β–Propiolactone 1A'Cs
1006 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1007 CH3OCH2CN Methoxyacetonitrile 1AC1
1008 CH3SO2NH2 methanesulfonamide 1A'Cs
1009 CHOCHCHCH3 2-Butenal 1A'Cs
1010 C4H6S Thiophene, 2,3-dihydro- 1AC1
1011 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1012 CH2CHSCHCH2 Divinyl sulfide   
1013 CH3COOCH3 methyl acetate 1A'Cs
1014 HCOOC2H5 Ethyl formate 1A'Cs
1015 C2H6O2S Dimethyl sulfone 1A1C2v
1016 C4H8O Cyclobutanol 1A'C1
1017 C4H8S Thiophene, tetrahydro- 1AC1
1018 C4H10O Ethoxy ethane 1A1C2v
1019 C4H10O Methyl propyl ether 1AC1
1020 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1021 C2H5SC2H5 Diethyl sulfide 1A1C2v
1022 C4H9SH 1-Butanethiol   
1023 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1024 BrONO2 Bromine nitrate 1A'Cs
1025 SO2Cl2 Sulfuryl chloride 1A1C2v
1026 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1027 CF2Cl2 difluorodichloromethane 1A1C2v
1028 TiF4 Titanium tetrafluoride 1A1Td
1029 CF3Br Bromotrifluoromethane 1A1C3v
1030 GeF4 Germanium tetrafluoride 1A1Td
1031 CCl4 Carbon tetrachloride 1A1Td
1032 CBrCl2F bromodichlorofluoromethane   
1033 CBr2ClF dibromochlorofluoromethane   
1034 CBr2Cl2 dibromodichloromethane 1A1C2v
1035 CFBr3 fluorotribromomethane 1A1C3v
1036 CBr3Cl tribromochloromethane 1A1C3v
1037 CBr4 Carbon tetrabromide 1A1Td
1038 SiBr4 Silicon tetrabromide 1A1Td
1039 GeBr4 Germanium tetrabromide   
1040 ClOF3 Chlorine trifluoride oxide 1A'Cs
1041 SF4 Sulfur tetrafluoride 1A1C2v
1042 SeF4 Selenium tetrafluoride   
1043 SCl4 Sulfur tetrachloride   
1044 CHClCCl2 Trichloroethylene 1A'Cs
1045 HSO3F Fluorosulfonic acid 1AC1
1046 CH2ClCCCl 1,3-dichloropropyne   
1047 CHCl2CCH 3,3-dichloropropyne   
1048 CHCl2CHO dichloroacetaldehyde   
1049 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1050 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1051 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1052 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1053 CH2FCH2CH2F 1,3-difluoropropane   
1054 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1055 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1056 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1057 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1058 C2H2N2O Furazan   
1059 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1060 NH3BF3 Amminetrifluoroboron 1A1C3v
1061 C6H2 hexatriyne 1ΣgD∞h
1062 C6H6 Prismane   
1063 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1064 C6H6 Benzene 1A1gD6h
1065 C6H6 Benzvalene 1A1C2v
1066 C6H6 Dewar Benzene   
1067 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1068 C6H7+ benzene, protonated 1A1C2v
1069 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1070 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1071 C6H8 1,4-Cyclohexadiene 1AgC2v
1072 C6H10 1,5-Hexadiene 1AgC2
1073 C6H10 3-Hexyne 1A1C2v
1074 C6H12 2,3-dimethylbut-1-ene 1A'C2
1075 C6H12 hex-1-ene 1A'Cs
1076 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1077 C4H2N2 Fumaronitrile 1AgC2h
1078 C4H4N2 1,3-Diazine 1A1C2v
1079 C4H4N2 Pyrazine 1AgD2h
1080 C4H4N2 Pyridazine 1A1C2v
1081 C4H4N2 Succinonitrile 1AgC2h
1082 C5H5N Pyridine 1A1C2v
1083 C5H6N+ Pyridinium 1A1C2v
1084 C5H11N Piperidine 1A'NH equatorial
1085 MgSO4 Magnesium Sulfate 1A1C2v
1086 N2O4 Dinitrogen tetroxide 1AgD2d
1087 C3H2O3 vinylene carbonate   
1088 C2H2O4 Oxalic Acid 1AgC2h
1089 C2H4N2S2 Ethanedithioamide 1AGC2h
1090 C2H4O4 Formic acid dimer 1AGC2h
1091 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1092 C5H6O 2H-Pyran   
1093 C5H6O Pentadienal   
1094 C5H6S Thiophene, 3-methyl- 1A'Cs
1095 C4H6O2 γ–Butyrolactone 1AC1
1096 C3H6O3 1,3,5-Trioxane 1A1C1
1097 C3H6S3 1,3,5-Trithiane 1A1C3v
1098 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
1099 C5H8O Cyclopentanone 1AC2
1100 C5H8O Methyl cyclopropyl ketone 1A'Cs
1101 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1102 C4H8O2 1,4-Dioxane 1AgC2h
1103 C4H8O2 Ethyl acetate 1A'Cs
1104 C3H8O2S (Methylsulfonyl)ethane 1AC1
1105 C5H10O 2-methylbutyraldehyde 1AC1
1106 C5H10O 3-Pentanone 1A1C2v
1107 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1108 C4F2 difluorobutadiyne   
1109 ClCOClCO Oxalyl chloride 1AGC2h
1110 B2Cl4 Diboron tetrachloride 1A1D2
1111 C2F4 Tetrafluoroethylene 1AgD2h
1112 C2ClF3 Ethene, chlorotrifluoro-   
1113 CF2CCl2 difluorodichloroethylene 1A1C2v
1114 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1115 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1116 C2Cl4 Tetrachloroethylene 1AgD2h
1117 C2Br4 tetrabromoethene   
1118 CF3OF Trifluoromethylhypofluorite 1A'Cs
1119 SiF5- silicon pentafluoride anion   
1120 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1121 PF5 Phosphorus pentafluoride 1A1'D3h
1122 SF5+ pentafluoro sulfur cation 1A1'D3h
1123 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1124 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1125 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1126 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1127 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1128 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1129 C4H3ClO Furan, 2-chloro 1A'Cs
1130 C4H3ClO Furan,3-chloro 1A'Cs
1131 C4H8O2 Butanoic acid 1AC1
1132 C7H7 cycloheptatrienyl radical 2A2C2v
1133 C7H7+ cycloheptatrienyl cation 1A1'D7h
1134 CH(CN)3 tricyanomethane   
1135 HN=C=C(CN)2 Dicyanoketenimine   
1136 C5H4O2 furfural 1A'OCCO cis
1137 C5H4O2 furfural 1A'OCCO trans
1138 C6H6O 2,5-Cyclohexadienone 1A1C2v
1139 C5H8O2 Acetylacetone 1AC2
1140 C7H10 Norbornene   
1141 C6H12O Oxepane   
1142 F2CCCF2 tetrafluoroallene   
1143 CF3COO- trifluoro acetate anion 1A'Cs
1144 CF3COF trifluoroacetyl fluoride 1A'Cs
1145 PF6 Hexafluorophosphate neutral 2B2C2v
1146 PF6- Hexafluorophosphate ion 1A1GOh
1147 SF6 Sulfur Hexafluoride 1A1GOh
1148 SeF6 Selenium hexafluoride 1A1GOh
1149 CF3CHF2 pentafluoroethane 1A'Cs
1150 C8H8 cubane 1A1GOh
1151 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1152 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1153 S4N4 Tetrasulfur tetranitride   
1154 C6H5CHO benzaldehyde 1A'Cs
1155 C5H9NO2 Proline 1AC1
1156 C2Cl6 hexachloroethane 1A1gD3d
1157 C6H4F2 1,4-difluorobenzene 1AgD2h
1158 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1159 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1160 C6H4Cl2 1,4-dichlorobenzene   
1161 C6H5NO nitrosobenzene 1A'Cs
1162 C9H20 Nonane 1A1C2v
1163 C3H3N3O3 cyanuric acid 1A1'D3h
1164 C3F6 hexafluoropropene   
1165 C8H18O 1-Octanol   
1166 C10H8 Azulene 1A1C2v
1167 C10H8 naphthalene 1AgD2h
1168 C10H10 bullvalene   
1169 C10H22 Decane 1AGC2h
1170 B12H12-- Dodecahydrododecaborate(2-)   
1171 C12H8 biphenylene 1AgD2h
1172 C6H12O6 Inositol 1A1GD3d
1173 S2F10 disulphur decafluoride   
1174 C13H10 Fluorene   
1175 C14H14 Bibenzyl 1AC2
1176 C6H5COC6H5 benzophenone 1AC2
1177 C19H16 Triphenylmethane 1AC3
1178 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D Deuterium atom d  
2 D- Deuterium atom anion d-  
3 D+ Deuterium atom cation d+  
4 D2 Deuterium diatomic d2  
5 HD Deuterium hydride hd  
6 H3+ hydrogen trimer cation h3+  
7 He- Helium atom anion he-  
8 HeH Helium hydride heh  
9 Na- Sodium atom anion na-  
10 K- Potassium atom anion k-  
11 K+ Potassium atom cation k+  
12 Cu- Copper atom anion cu-  
13 Cu+ Copper atom cation cu+  
14 LiH- lithium hydride anion lih-  
15 NaH sodium hydride nah  
16 NaH- sodium hydride anion nah-  
17 NaH+ sodium hydride cation nah+  
18 KH+ Potassium hydrogen cation kh+  
19 CuH Copper monohydride cuh  
20 Be- Beryllium atom anion be-  
21 Mg- Magnesium atom anion mg-  
22 Ca- Calcium atom anion ca-  
23 Ca+ Calcium atom cation ca+  
24 Zn- Zinc atom anion zn-  
25 Zn+ Zinc atom cation zn+  
26 BeH- berylium monohydride anion beh-  
27 BeH+ beryllium monohydride cation beh+  
28 MgH- magnesium monohydride anion mgh-  
29 MgH+ magnesium monohydride cation mgh+  
30 CaH Calcium monohydride cah  
31 CaH+ Calcium monohydride cation cah+  
32 ZnH Zinc monohydride znh  
33 BeH2 beryllium dihydride beh2  
34 CaH2 Calcium Hydride cah2  
35 ZnH2 Zinc hydride znh2  
36 B- Boron atom anion b-  
37 BH- boron monohydride anion bh-  
38 BH+ boron monohydride cation bh+  
39 AlH aluminum monohydride alh  
40 AlH- aluminum monohydride anion alh-  
41 AlH+ aluminum monohydride cation alh+  
42 BH2- boron dihydride anion bh2-  
43 BH2+ Boron dihydride cation bh2+  
44 AlH2- aluminum dihydride anion alh2-  
45 AlH2+ aluminum dihydride cation alh2+  
46 BH3- boron trihydride anion bh3-  
47 AlH3+ aluminum trihydride cation alh3+  
48 GaH3 Gallium trihydride gah3  
49 AlH4- Aluminum tetrahydride anion alh4-  
50 C- Carbon atom anion c-  
51 Ti- Titanium atom anion ti-  
52 Ti+ Titanium atom cation ti+  
53 Sn Tin atom sn  
54 Sn+ Tin cation sn+  
55 CH- methylidyne anion ch-  
56 CH+ Methylidyne cation ch+  
57 SiH- silicon monohydride anion sih-  
58 SiH2- silicon dihydride anion sih2-  
59 SiH2+ silicon dihydride cation sih2+  
60 GeH2- germylene anion geh2-  
61 SiH3- Silyl anion sih3-  
62 CD4 methane-d4 cd4  
63 CH2D2 methane-d2 ch2d2  
64 CH3D methane-d ch3d  
65 CH4+ Methane cation ch4+  
66 CHD3 methane-d3 chd3  
67 SiH4+ Silane cation sih4+  
68 SnH4 Stannane snh4  
69 N- Nitrogen atom anion n-  
70 P- Phosphorus atom anion p-  
71 P+ Phosphorus atom cation p+  
72 Sb Antimony atom sb  
73 NH Imidogen nh  
74 NH- Imidogen anion nh-  
75 NH+ imidogen cation nh+  
76 PH- phosphorus monohydride anion ph-  
77 PH+ phosphorus monohydride cation ph+  
78 AsH+ Arsenic monohydride cation ash+  
79 SbH Antimony monohydride sbh  
80 NH2- amino anion nh2-  
81 PH2- Phosphino anion ph2-  
82 PH2+ Phosphino cation ph2+  
83 AsH2 Arsenic dihydride ash2  
84 AsH2+ Arsenic dihydride cation ash2+  
85 ND3 Ammonia-d3 nd3  
86 SbH3 Stibine sbh3  
87 O- Oxygen atom anion o-  
88 Cr Chromium atom cr  
89 Te Tellurium atom te  
90 Te+ Tellurium atom cation te+  
91 DO Hydroxyl-d od  
92 DS Mercapto-d ds  
93 TeH Telluryl radical teh  
94 H2S- Hydrogen sulfide anion h2s-  
95 H2Te Hydrogen Telluride h2te  
96 Mn Manganese atom mn  
97 I Iodine atom iodine  
98 I- Iodine atom anion iodine-  
99 I+ Iodine atom cation iodine+  
100 DF Hydrofluoric acid-d df  
101 DCl Hydrochloric acid-d dcl  
102 HI Hydrogen iodide hi  
103 HI+ Hydrogen iodide cation hi+  
104 H2F+ dihydrogen fluoride cation h2f+  
105 H2I+ Iodonium h2i+  
106 Ne- Neon atom anion ne-  
107 Ar- Argon atom anion ar-  
108 Ar+ Argon atom cation ar+  
109 Fe Iron atom fe  
110 Xe Xenon atom xe  
111 NeH+ neon hydrogen cation neh+  
112 XeH+ Xenon, protonated xeh+  
113 Co Cobalt atom cobalt  
114 Ni Nickel atom ni  
115 Li2 Lithium diatomic li2  
116 Li2- lithium diatomic anion li2-  
117 NaLi- lithium sodium anion lina-  
118 NaLi+ lithium sodium cation lina+  
119 LiK Lithium Potassium lik  
120 NaK Sodium Potassium nak  
121 K2 Potassium diatomic k2  
122 Cu2 Copper diatomic cu2  
123 LiBe Lithium Beryllium libe  
124 LiMg Lithium magnesium limg  
125 NaBe Sodium Beryllium nabe  
126 NaMg Sodium Magnesium namg  
127 Be2 Beryllium diatomic be2  
128 Be2- Beryllium diatomic anion be2-  
129 Be2+ Beryllium diatomic cation be2+  
130 Mg2 Magnesium diatomic mg2  
131 Mg2- magnesium diatomic anion mg2-  
132 Mg2+ magnesium diatomic cation mg2+  
133 Ca2 Calcium diatomic ca2  
134 B2- Boron diatomic anion b2-  
135 Al2 Aluminum diatomic al2  
136 Al2- aluminum diatomic anion al2-  
137 Al2+ aluminum diatomic cation al2+  
138 LiBH4 Lithium borohydride libh4  
139 Al2H6 dialane al2h6  
140 LiC Lithium Carbide lic  
141 BC boron monocarbide bc  
142 BC- boron monocarbide anion bc-  
143 BC+ boron monocarbide cation bc+  
144 C2- carbon diatomic anion c2-  
145 SiC silicon monocarbide sic  
146 SiC- silicon monocarbide anion sic-  
147 SiC+ silicon monocarbide cation sic+  
148 Si2 Silicon diatomic si2  
149 Si2- silcon diatomic anion si2-  
150 Si2+ silcon diatomic cation si2+  
151 Ge2 Germanium diatomic ge2  
152 C2H+ Ethynyl cation c2h+  
153 ZnCH2 Zinc methylene znch2  
154 CuCH3 monomethyl copper cuch3  
155 ZnCH3 Zinc monomethyl znch3  
156 CH3CH methylmethylene ch3ch  
157 CH2SiH2 silaethylene ch2sih2  
158 C2H5- Ethyl anion c2h5-  
159 C2H5+ Ethyl cation c2h5+  
160 C2H6+ ethane cation c2h6+  
161 CH3SiH3 methyl silane ch3sih3  
162 GeH3CH3 methyl germane geh3ch3  
163 C2H7+ Ethane, protonated c2h7+  
164 LiN+ Lithium Nitride cation lin+  
165 BeN Beryllium mononitride ben  
166 BeN- Beryllium mononitride anion ben-  
167 BN- boron nitride anion bn-  
168 AlN- aluminum mononitride anion aln-  
169 AlN+ aluminum mononitride cation aln+  
170 GaN Gallium mononitride gan  
171 BN+ boron nitride cation bn+  
172 AlN Aluminum nitride aln  
173 CN+ Cyano cation cn+  
174 CP Carbon monophosphide cp  
175 CP- carbon monophosphide anion cp-  
176 CP+ carbon monophosphide cation cp+  
177 SiN Silicon nitride sin  
178 SiN- silicon mononitride anion sin-  
179 SiN+ silicon mononitride cation sin+  
180 SiP- Silicon monophosphide anion sip-  
181 SiP+ Silicon monophosphide cation sip+  
182 TiN Titanium mononitride tin  
183 N2+ diatomic nitrogen cation n2+  
184 PN- phosphorus nitride anion pn-  
185 PN+ phosphorus nitride cation pn+  
186 P2 Phosphorus diatomic p2  
187 P2- phosphorus diatomic anion p2-  
188 P2+ phosphorus diatomic cation p2+  
189 AsN Arsenic mononitride asn  
190 AsP Arsenic monophosphide asp  
191 SbN Antimony nitride sbn  
192 As2 Arsenic diatomic as2  
193 HNB hydrogen nitrogen boron hnb  
194 HNC hydrogen isocyanide hnc  
195 HCN- Hydrogen cyanide anion hcn-  
196 HCP Phosphaethyne hcp  
197 NNH Dinitrogen monohydride nnh  
198 HPO+ Hydrogen phosphorus oxide cation hpo+  
199 CNH2 Aminomethylidyne radical cnh2  
200 CNH2+ N-protonated hydrogen isocyanide cnh2+  
201 H2CN Dihydrogen cyanide radical h2cn  
202 H2CN+ hydrocyanonium cation h2cn+  
203 HCNH methyleneazane hcnh  
204 HCNH+ N-protonated HCN hcnh+  
205 CH3NH3+ protonated methylamine ch3nh3+  
206 LiO- lithium oxide anion lio-  
207 LiO+ lithium oxide cation lio+  
208 NaO- sodium oxide anion nao-  
209 NaO+ sodium oxide cation nao+  
210 CuO Copper Monoxide cuo  
211 BeO beryllium oxide beo  
212 BeO- Beryllium monoxide anion beo-  
213 BeO+ Beryllium monoxide cation beo+  
214 BeS beryllium sulfide bes  
215 MgO magnesium oxide mgo  
216 MgO- magnesium oxide anion mgo-  
217 MgO+ magnesium oxide cation mgo+  
218 MgS magnesium sulfide mgs  
219 MgS- magnesium sulfide anion mgs-  
220 MgS+ magnesium sulfide cation mgs+  
221 ZnO zinc monoxide zno  
222 ZnS Zinc sulfide zns  
223 BeS- Beryllium monosulfide anion bes-  
224 BeS+ Beryllium monosulfide cation bes+  
225 BO- boron monoxide anion bo-  
226 AlO Aluminum monoxide alo  
227 AlO- Aluminum monoxide anion alo-  
228 AlO+ aluminum monoxide cation alo+  
229 BS boron sulfide bs  
230 BS- boron monosulfide anion bs-  
231 BS+ boron monosulfide cation bs+  
232 AlS Aluminum sulfide als  
233 AlS- aluminum monosulfide anion als-  
234 AlS+ aluminum monosulfide cation als+  
235 BO+ boron monoxide cation bo+  
236 CS carbon monosulfide cs  
237 CS- carbon monosulfide anion cs-  
238 CS+ carbon monosulfide cation cs+  
239 SiO- silicon monoxide anion sio-  
240 SiO+ silicon monoxide cation sio+  
241 SiS- silicon monosulfide anion sis-  
242 SiS+ silicon monosulfide cation sis+  
243 CSe- Carbon monoselenide anion cse-  
244 CSe+ Carbon monoselenide cation cse+  
245 NS- nitrogen sulfide anion ns-  
246 NS+ nitrogen sulfide cation ns+  
247 PO- phosphorus monoxide anion po-  
248 PO+ phosphorus monoxide cation po+  
249 PS- phosphorus monosulfide anion ps-  
250 PS+ phosphorus monosulfide cation ps+  
251 AsO Arsenic monoxide aso  
252 O2+ diatomic oxygen cation o2+  
253 SO- sulfur monoxide anion so-  
254 S2- sulfur diatomic anion s2-  
255 S2+ sulfur diatomic cation s2+  
256 SeO- selenium monoxide anion seo-  
257 SeO+ selenium monoxide cation seo+  
258 SeS Selenium monosulfide ses  
259 SeS- selenium monosulfide anion ses-  
260 SeS+ selenium monosulfide cation ses+  
261 TeO Tellurium monoxide teo  
262 Se2- selenium diatomic anion se2-  
263 Se2+ selenium diatomic cation se2+  
264 Te2 Tellurium diatomic te2  
265 NaOH sodium hydroxide naoh  
266 CaOH Calcium monohydroxide caoh  
267 HCS Thioformyl radical hcs  
268 HCS- Thioformyl anion hcs-  
269 HCS+ Thioformyl cation hcs+  
270 HNO- Nitrosyl hydride anion hno-  
271 HNS Sulfur imide hns  
272 HNS- Sulfur imide anion hns-  
273 HO2- Hydroperoxy anion ho2-  
274 HS2 Thiosulfeno radical hs2  
275 HOCH hydroxycarbene hoch  
276 H2O2+ Hydrogen peroxide cation h2o2+  
277 CH3O Methoxy radical ch3o  
278 NH3O Ammonia Oxide nh3o  
279 H2POH Phosphinous acid h2poh  
280 H3PO Phosphine oxide h3po  
281 H3O2+ hydrogen peroxide, protonated h3o2+  
282 CH3OH2+ Methanol, protonated ch3oh2+  
283 LiCl- lithium chloride anion licl-  
284 LiCl+ lithium chloride cation licl+  
285 NaF- sodium fluoride anion naf-  
286 KF Potassium Fluoride kf  
287 NaCl- sodium chloride anion nacl-  
288 NaCl+ sodium chloride cation nacl+  
289 KCl Potassium Chloride kcl  
290 CuF Copper monofluoride cuf  
291 LiBr- lithium bromide anion libr-  
292 LiBr+ lithium bromide cation libr+  
293 CuCl Copper monochloride cucl  
294 NaBr Sodium Bromide nabr  
295 NaBr- sodium bromide anion nabr-  
296 NaBr+ sodium bromide cation nabr+  
297 KBr Potassium Bromide kbr  
298 LiI Lithium Iodide lii  
299 NaI Sodium Iodide nai  
300 KI Potassium Iodide ki  
301 LiF- lithium fluoride anion lif-  
302 BeF Beryllium monofluoride bef  
303 BeF- Beryllium monofluoride anion bef-  
304 BeF+ Beryllium monofluoride cation bef+  
305 BeCl beryllium monochloride becl  
306 MgF Magnesium monofluoride mgf  
307 MgF- magnesium fluoride anion mgf-  
308 CaF Calcium monofluoride caf  
309 MgCl magnesium monochloride mgcl  
310 MgCl- magnesium monochloride anion mgcl-  
311 MgCl+ magnesium monochloride cation mgcl+  
312 CaCl calcium monochloride cacl  
313 ZnF- Zinc monofluoride anion znf-  
314 ZnF+ Zinc monofluoride cation znf+  
315 ZnCl Zinc monochloride zncl  
316 BeCl- beryllium monochloride anion becl-  
317 BeCl+ beryllium monochloride cation becl+  
318 BF- Boron monofluoride anion bf-  
319 BF+ Boron monofluoride cation bf+  
320 AlF- Aluminum monofluoride anion alf-  
321 AlF+ Aluminum monofluoride cation alf+  
322 BCl boron monochloride bcl  
323 BCl- boron monochloride anion bcl-  
324 BCl+ boron monochloride cation bcl+  
325 AlCl Aluminum monochloride alcl  
326 AlCl- aluminum monochloride anion alcl-  
327 AlCl+ aluminum monochloride cation alcl+  
328 BBr Boron monobromide bbr  
329 AlI Aluminum monoiodide ali  
330 CF- carbon monofluoride anion cf-  
331 CF+ carbon monofluoride cation cf+  
332 CCl carbon monochloride ccl  
333 CCl- carbon monochloride anion ccl-  
334 CCl+ carbon monochloride cation ccl+  
335 SiF- silicon monofluoride anion sif-  
336 SiCl- silicon monochloride anion sicl-  
337 SiCl+ silicon monochloride cation sicl+  
338 NF nitrogen fluoride nf  
339 NF- nitrogen monofluorine anion nf-  
340 NF+ nitrogen monofluoirde cation nf+  
341 NCl- nitrogen monochloride anion ncl-  
342 NCl+ nitrogen monochloride cation ncl+  
343 PF phosphorus monofluoride pf  
344 PF- phosphorus monofluoride anion pf-  
345 PF+ phosphorus monofluoride cation pf+  
346 PCl phosphorus chloride pcl  
347 PCl- phosphorus monochloride anion pcl-  
348 PCl+ phosphorus monochloride cation pcl+  
349 NBr nitrogen monobromide nbr  
350 SbF Antimony monofluoride sbf  
351 SbCl Antimony monochloride sbcl  
352 FO- flourine oxide anion fo-  
353 FO+ fluorine monoxide cation fo+  
354 ClO- chlorine monoxide anion clo-  
355 SF- sulfur monofluoride anion sf-  
356 SCl- sulfur monochloride anion scl-  
357 BrO- Bromine monoxide anion bro-  
358 IO Iodine monoxide io  
359 ClF- clorine monofluoride anion clf-  
360 Cl2- chlorine diatomic anion cl2-  
361 BrF- bromine fluoride anion brf-  
362 BrF+ bromine fluoride cation brf+  
363 BrCl- bromine chloride anion brcl-  
364 BrCl+ bromine chloride cation brcl+  
365 IF Iodine monofluoride if  
366 ICl Iodine monochloride icl  
367 IBr Iodine monobromide ibr  
368 I2 Iodine diatomic i2  
369 I2+ Iodine diatomic cation i2+  
370 HCCl Chloromethylene hccl  
371 CHBr bromomethylene chbr  
372 HOBr+ Hypobromous acid cation hobr+  
373 HOI Hypoiodous acid hoi  
374 FHF Hydrogen difluoride fhf  
375 FHF- Hydrogen difluoride anion fhf-  
376 NH2F monofluoroamine nh2f  
377 H2F2 Hydrogen fluoride dimer h2f2  
378 CD3F methylfluoride-d3 cd3f  
379 CD3Cl methyl chloride d3 cd3cl  
380 CH3I methyl iodide ch3i  
381 SiH3I Silyl Iodide sih3i  
382 Ne2 Neon diatomic ne2  
383 C3+ carbon trimer cation c3+  
384 C3H3- Propargyl anion c3h3-  
385 C3H3+ cyclopropenyl cation cpr+  
386 C3H3+ Propargyl cation c3h3+  
387 C3H5+ Allyl cation allyl+  
388 CH3CHCH 1-propenyl radical ch3chch  
389 Zn(CH3)2 dimethyl zinc dmz  
390 SiH2(CH3)2 dimethylsilane dms  
391 CuCN Copper cyanide cucn  
392 CN2 3H-Diazirin-3-ylidene cn2  
393 NCN Cyanoimidogen ncn  
394 N3- azide anion n3-  
395 HCNN diazomethyl radical hcnn  
396 CH2N2 diazirine ch2n2  
397 CH3CN+ Acetonitrile cation ch3cn+  
398 CH3NC methyl isocyanide ch3nc  
399 CH3CHN methylmethaniminyl radical ch3chn  
400 CH2CHNH2 aminoethene aminoethene  
401 CH2NCH3 N-methylmethanimine nmm  
402 CH3CHNH ethanimine ethanimine  
403 NH2BHNH2 diaminoborane nh2bhnh2  
404 NH2CH2NH2 diaminomethane nh2ch2nh2  
405 NH2CH2NH3+ diaminoethane, protonated pdam  
406 Li2O+ dilithium oxide cation li2o+  
407 CNO- fulminate cno-  
408 NCO- cyanate nco-  
409 SCN thiocyanato radical scn  
410 SCN- thiocyanide anion scn-  
411 BO2 Boron dioxide bo2  
412 BO2- Boron dioxide anion bo2-  
413 BO2+ Boron dioxide cation bo2+  
414 N2O+ Nitrous oxide cation n2o+  
415 NNS Nitrogen sulfide nns  
416 PPO Phosphorus oxide phosphide ppo  
417 CO2- Carbon dioxide anion co2-  
418 CO2+ Carbon dioxide cation co2+  
419 OCS+ Carbonyl sulfide cation cos+  
420 SiO2 silicon dioxide sio2  
421 CS2- Carbon disulfide anion cs2-  
422 CS2+ Carbon disulfide cation cs2+  
423 GeS2 Germanium disulfide ges2  
424 SCTe Carbon sulfide Telluride scte  
425 NO2- Nitrogen dioxide anion no2-  
426 PO2- Phosphorus dioxide anion po2-  
427 PO2+ Phosphorus dioxide cation po2+  
428 AsO2 Aresenic dioxide aso2  
429 O3- Ozone anion o3-  
430 O3+ Ozone cation o3+  
431 SO2- Sulfur dioxide anion so2-  
432 SO2+ Sulfur dioxide cation so2+  
433 S3- Sulfur trimer anion s3-  
434 TeO2 Tellurium Dioxide teo2  
435 CS2H+ Carbon disulfide, protonated cs2h+  
436 HCO2- formate anion hco2-  
437 HNNO nitrosoazane hnno  
438 HCOO formate neutral radical hcoo  
439 HOCO+ Hydrocarboxyl cation hoco+  
440 HNO2+ nitrous acid cation hno2+  
441 CH2CO+ Ketene cation ch2co+  
442 Mg(OH)2 Magnesium dihydroxide h2mgo2  
443 H2O3 Hydrogen trioxide h2o3  
444 NaOCH3 Sodium methoxide naoch3  
445 CH2CHO Vinyloxy radical ch2cho  
446 CH3CO- Acetyl anion ch3co-  
447 CH3CO+ acetyl cation ch3co+  
448 CH2OOH CH2OOH radical ch2ooh  
449 CH3OO- methylperoxy anion ch3oo-  
450 CH3OO+ methylperoxy cation ch3oo+  
451 H2CONH2+ protonated formamide h2conh2+  
452 NH3CHO+ Formamide, N-Protonated nh3cho+  
453 CH2(OH)2 methanediol ch2o2h2  
454 CH2CH2OH 2-hydroxy ethyl radical ch2ch2oh  
455 CH3OCH2 methoxymethyl radical ch3och2  
456 ZnF2 Zinc difluoride znf2  
457 FCN Cyanogen fluoride fcn  
458 ClCN chlorocyanogen clcn  
459 ICN Cyanogen iodide icn  
460 BeF2 Beryllium fluoride bef2  
461 MgF2 Magnesium fluoride mgf2  
462 BeCl2 Beryllium chloride becl2  
463 MgCl2 Magnesium dichloride mgcl2  
464 CaCl2 Calcium Chloride cacl2  
465 ZnCl2 Zinc dichloride zncl2  
466 CaF2 Calcium difluoride caf2  
467 BrNO Nitrosyl bromide brno  
468 INO Nitrosyl iodide ino  
469 CF2- Difluoromethylene anion cf2-  
470 CF2+ Difluoromethylene cation cf2+  
471 CCl2- dichloromethylene anion ccl2-  
472 CCl2+ dichloromethylene cation ccl2+  
473 GeF2 Germanium difluoride gef2  
474 ClOO+ chloroperoxy cation cloo+  
475 OClO+ Chlorine dioxide cation oclo+  
476 NF2+ Difluoroamino cation nf2+  
477 SF2- sulfur difluoride anion sf2-  
478 SF2+ sulfur difluoride cation sf2+  
479 BrOCl Bromine hypochlorite brocl  
480 BrOBr Bromine oxide brobr  
481 F3- trifluoride anion f3-  
482 Cl3- trichloride anion cl3-  
483 I3- triiodide i3-  
484 HCCF+ fluoroacetylene cation hccf+  
485 HFCO formyl fluoride hfco  
486 COHCl Formyl chloride cohcl  
487 COHBr Formyl bromide cohbr  
488 HOClO Chlorous acid hoclo  
489 CH2FI fluoroiodomethane ch2fi  
490 CH2ClI chloroiodomethane ch2cli  
491 CH2BrI bromoiodomethane ch2bri  
492 CH2I2 Diiodomethane ch2i2  
493 CH2CHF+ fluoroethene cation ch2chf+  
494 C2H3I Vinyl iodide c2h3i  
495 CH3OCl methyl hypochlorite ch3ocl  
496 CH3SiFH2 fluoromethylsilane ch3sifh2  
497 C2H5I Ethyl iodide c2h5i  
498 KrF2 Krypton difluoride krf2  
499 XeF2 Xenon difluoride xef2  
500 C4+ Carbon tetramer cation c4+  
501 C4H4 cyclobutadiene cbd  
502 CH3CHCHCH2 methylallyl radical c4h7  
503 B(CH3)3 trimethylborane bme3  
504 Al(CH3)3 trimethyl aluminum tma  
505 SiH(CH3)3 trimethylsilane trimsi  
506 C2N2+ Cyanogen cation c2n2+  
507 P4 Phosphorus tetramer p4  
508 HCCCN Cyanoacetylene hcccn  
509 C3H3N+ acrylonitrile cation ch2chcn+  
510 CH5N3 Guanidine guanidine  
511 CH3NNCH3 (Z)-1,2-Dimethyldiazene dmdiazz  
512 CH6N3+ guanidinium ch6n3+  
513 C3H7N Azetidine azet  
514 CH3NHNHCH3 dimethyl hydrazine dmh  
515 As(CH3)3 trimethyl arsine tmas  
516 Li2O2 dilithium dioxide li2o2  
517 B2O2 Diboron dioxide b2o2  
518 CO3 Carbon trioxide co3  
519 CO3-- carbonate co3--  
520 NO3+ nitrogen trioxide cation no3+  
521 SO3- Sulfur trioxide anion so3-  
522 SO3+ Sulfur trioxide cation so3+  
523 SeO3 selenium trioxide seo3  
524 TeO3 Tellurium trioxide teo3  
525 HCO3- bicarbonate anion hco3-  
526 HSO3 Hydroxysulfonyl radical hso3  
527 C2H2CO cyclopropenone c2h2co  
528 HCCCHO 2-propynal hcccho  
529 C2H2O2+ Ethanedial cation c2h2o2+  
530 H2CO3 Carbonic acid h2co3  
531 H2CS3 thiocarbonic acid h2cs3  
532 H2NO3+ Nitric Acid, Protonated h2no3+  
533 CH3COO- acetate anion ch3coo-  
534 H3BO3 Boric acid h3bo3  
535 H3CO3+ carbonic acid, protonated h3co3+  
536 NH2CONH2+ Urea cation urea+  
537 C2H4O2 1,3-dioxetane c2h4o2  
538 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
539 C2H5OO ethylperoxy radical c2h5oo  
540 CH3NNCH3 (E)-1,2-Dimethyldiazene dmdiaze  
541 CH3COCH3- acetone anion ch3coch3-  
542 CH3CSCH3 Thioacetone ch3csch3  
543 CH3OOCH3 dimethylperoxide dmp  
544 CH3COHCH3+ acetone, protonated acetoneh+  
545 HOCH2CH2NH2 monoethanolamine mea  
546 CH3SCH2CH3 Ethane, (methylthio)- etsme  
547 Na2F2 Sodium Fluoride Dimer na2f2  
548 C2F2 difluoroacetylene c2f2  
549 C2Cl2 dichloroacetylene c2cl2  
550 C2Cl2+ dichloroacetylene cation c2cl2+  
551 BrONO Bromine nitrite brono  
552 COFCl Carbonic chloride fluoride cofcl  
553 Cl2CS Thiophosgene cl2cs  
554 COBr2 Carbonic dibromide cobr2  
555 BF3- Borane, trifluoro- anion bf3-  
556 AlBr3 Aluminum Bromide albr3  
557 ClO3 Chlorine trioxide clo3  
558 ClO3- chlorate anion clo3-  
559 BrO3- Bromate anion bro3-  
560 CF3 Trifluoromethyl radical cf3  
561 CCl3 Trichloromethyl radical ccl3  
562 CCl3- Trichloromethyl anion ccl3-  
563 CCl3+ Trichloromethyl cation ccl3+  
564 SiCl3 trichlorosilyl radical sicl3  
565 SiCl3+ trichlorosilyl cation sicl3+  
566 FOOF Perfluoroperoxide foof  
567 F2SO Thionyl Fluoride f2so  
568 FSSF Difluorodisulfane fssf  
569 S2F2 Thio-thionyl fluoride s2f2  
570 SeOCl2 selenium oxychloride seocl2  
571 NF3- Nitrogen trifluoride anion nf3-  
572 NF3+ Nitrogen trifluoride cation nf3+  
573 AsF3 Arsenic trifluoride asf3  
574 SbF3 Antimony Trifluoride sbf3  
575 SbCl3 Antimony Trichloride sbcl3  
576 PBr3 Phosphorus tribromide pbr3  
577 AsBr3 Arsenic tribromide asbr3  
578 NI3 Nitrogen triiodide ni3  
579 PI3 Phosphorus triiodide pi3  
580 SF3 Sulfur trifluoride sf3  
581 IF3 iodone trifluoride if3  
582 CDCl3 trichloromethane-d cdcl3  
583 CHF2I difluoroiodomethane chf2i  
584 CHFClI fluorochloroiodomethane chfcli  
585 CHCl2I dichloroiodomethane chcl2i  
586 CHClBr2 Methane, dibromochloro- chclbr2  
587 CHI3 Iodoform chi3  
588 C2H2Br2 1,1-dibromoethene c2h2br2  
589 CH2FCHO Fluoroacetaldehyde ch2fcho  
590 CH2ClCHO chloroacetaldehyde ch2clcho  
591 CH2CFCH3 2-fluoropropene 2fpro  
592 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
593 CH3CH2CH2Br n-propyl bromide prbr  
594 CH3CHBrCH3 i-propyl bromide iprbr  
595 C3H9O+ trimethyl oxonium cation c3h9o+  
596 C5H5 cyclopentadienyl radical c5h5  
597 C5H5- cylopentadienyl anion c5h5-  
598 C5H7 1,3-pentadienyl radical pdyl  
599 C5H7 cyclopentenyl radical cpyl  
600 C5H8 1-pentyne a1pentyne  
601 CH3CCCH2CH3 2-Pentyne 2pentyne  
602 C5H10 1-Butene, 2-methyl- c563462  
603 C5H10 Cyclopentane c287923  
604 CH2CHCH2CH2CH3 1-pentene pentene  
605 C5H12 Propane, 2,2-dimethyl- neopentane  
606 Si(CH3)4 tetramethylsilane tms  
607 C3H3N2 imidazolyl radical im  
608 C3H3N2- imidizolyl anion im-  
609 C2H3N3 1H-1,2,4-Triazole c288880  
610 C4H4N pyrrolide radical c4h4n  
611 C4H4N- pyrrolide anion c4h4n-  
612 C4H5N 2H-pyrrole pyrrole2  
613 C4H5N 3H-pyrrole pyrrole3  
614 CH2CHCH2CN Allylcyanide ch2chch2cn  
615 NC4H12+ tetramethyl ammonium cation nc4h12+  
616 C3O2+ Carbon suboxide cation c3o2+  
617 CaCO3 Calcium Carbonate caco3  
618 ONONO Nitrosyl nitrite onono  
619 PO4--- phosphate po4---  
620 SO4-- sulfate so4--  
621 HOONO2 peroxy nitric acid hoono2  
622 HSO4- bisulfate anion hso4-  
623 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
624 C3H2O2 Propiolic acid c3h2o2  
625 CHOCOOH oxo acetic acid oaa  
626 H2SeO4 Selenic acid h2seo4  
627 CH3C(O)OO acetyl peroxy radical ch3coo2  
628 H3PO4 Phosphoric Acid h3po4  
629 C4H4O+ Furan cation furan+  
630 C3H4O2 Methyl glyoxal megly  
631 C3H4O2 propanedial propanedial  
632 C3H4O2 propenalol propenalol  
633 HOCHCCHOH allenediol aldiol  
634 C2H4O3 1,2,3-trioxolane c2h4o3  
635 C2H4O3 trioxolane124 triox  
636 HOCH2COOH Hydroxyacetic acid hac  
637 C4H6O cis-2-butenal butenal2c  
638 C4H6O Furan, 2,3-dihydro- furan23h  
639 C4H6O Furan, 2,5-dihydro- furan25h  
640 CH3CH2COOH Propanoic Acid propanoic  
641 CH3SSSCH3 dimethyl trisulfide c2h6s3  
642 C3H7NO dimethylformamide dmf  
643 C4H8O Furan, tetrahydro- thf  
644 C4H10O+ 1-Butanol cation butanol1+  
645 FNO3 Fluorine nitrate fno3  
646 ClONO2 Chlorine nitrate clono2  
647 TiCl4 Titanium tetrachloride ticl4  
648 ClO4- perchlorate anion clo4-  
649 BF4- tetrafluoroboron anion bf4-  
650 SO2F2 Sulfuryl fluoride so2f2  
651 CF4 Carbon tetrafluoride cf4  
652 SiF4 Silicon tetrafluoride sif4  
653 CCl4+ Carbon tetrachloride cation ccl4+  
654 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
655 SiCl4 Silane, tetrachloro- sicl4  
656 CF3I trifluoroiodomethane cf3i  
657 CBrCl3 Methane, bromotrichloro- cbrcl3  
658 CBr2F2 Methane, dibromodifluoro- cbr2f2  
659 GeCl4 Germanium Tetrachloride gecl4  
660 CCl3I trichloroiodomethane ccl3i  
661 CFClBrI fluorochlorobromoiodomethane cfclbri  
662 CF2I2 difluorodiiodomethane cf2i2  
663 CCl2I2 dichlorodiiodomethane ccl2i2  
664 CBr3I tribromoiododmethane cbr3i  
665 CI4 tetraiodomethane ci4  
666 SiI4 silicon tetraiodide sii4  
667 C2HF3 Trifluoroethylene c2hf3  
668 C2HF3+ Trifluoroethylene cation c2hf3+  
669 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
670 HClO4 perchloric acid hclo4  
671 CF3OH trifluoromethanol cf3oh  
672 CHClCCHCl 1,3-dichloroallene chclcchcl  
673 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
674 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
675 SiCl3CH3 methyltrichlorosilane sicl3ch3  
676 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
677 NH3BCl3 Amminetrichloroboron nh3bcl3  
678 SiH3CCl3 (trichloromethyl)silane sih3ccl3  
679 C3H5ClO Oxirane, (chloromethyl)- c106898  
680 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
681 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
682 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
683 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
684 C4H9F 1-fluorobutane butaf1  
685 CH3CHFCH2CH3 2-fluorobutane butaf2  
686 XeF4 Xenon tetrafluoride xef4  
687 C6H4 Benzyne benzyne  
688 C6H5- phenyl anion phenyl-  
689 C6H6 3,4-Dimethylenecyclobutene cb34m  
690 C6H6 Trimethylenecycopropane tmcp  
691 C6H6+ Benzene cation c6h6+  
692 C6H8 1,3-Cyclohexadiene cyhexadiene13  
693 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
694 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
695 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
696 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
697 C6H12 (E)-2-Hexene e2hexene  
698 C6H12 (E)-hex-3-ene e3hexene  
699 C6H12 (Z)-hex-2-ene z2hexene  
700 C6H12 (Z)-hex-3-ene z3hexene  
701 C6H12 2,3-dimethyl-but-2-ene tmeet  
702 C6H12 3-methylenepentane c760214  
703 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
704 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
705 C4N2 2-Butynedinitrile c4n2  
706 C2H2N4 sym-tetrazine ttz  
707 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
708 C5H5N E-2,4-pentadienenitrile bdcn  
709 B3N3H6 borazine borazine  
710 C5H7N Cyclobutanecarbonitrile c4426113  
711 Li2CO3 Lithium Carbonate li2co3  
712 Na2CO3 Sodium Carbonate na2co3  
713 C2O4-- oxalate anion c2o4  
714 C4H4O2 2(5H)-Furanone furanone  
715 C2H4CO3 Ethylene carbonate etco3  
716 C5H6O 2-methylfuran furan2m  
717 C5H6O 3-Methylfuran furan3m  
718 C4H6O2 2,3-Butanedione c431038  
719 C4H6O2 Crotonic Acid crot  
720 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
721 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
722 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
723 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
724 CH6N4S Carbonothioic dihydrazide thiacarb  
725 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
726 NH2COOC2H5 Urethane urethane  
727 C4H9NO Propanamide, 2-methyl- c563837  
728 C5H10O 2-Butanone, 3-methyl- c563804  
729 C5H10O 2-Pentanone mpk  
730 C5H10O Pentanal pal  
731 C5H12O 3-Pentanol pentan3ol  
732 C5H12S 2-Butanethiol, 2-methyl- c1679090  
733 CF3CN Acetonitrile, trifluoro- cf3cn  
734 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
735 B2F4 Diboron tetrafluoride b2f4  
736 C2F4+ Tetrafluoroethylene cation c2f4+  
737 C2FCl3 fluorotrichloroethene c2fcl3  
738 AsF5 Arsenic pentafluoride asf5  
739 SF5 Sulfur pentafluoride sf5  
740 SbCl5 Antimony pentachloride sbcl5  
741 BrF5 bromine pentafluoride brf5  
742 ClF5 chlorinepentafluoride clf5  
743 IF5 pentafluoroiodine if5  
744 CF3CHO trifluoroacetaldehyde cf3cho  
745 CCl3CHO trichloroacetaldehyde ccl3cho  
746 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
747 CHF2CHF2 1,1,2,2-tetrafluoroethane chf2chf2  
748 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
749 CF3COOH trifluoroacetic acid cf3cooh  
750 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
751 C7H8 cycloheptatriene cht  
752 C7H8 Norbornadiene norbor  
753 C7H8 Quadricyclane qucy  
754 C7H12 Norbornane nor  
755 C7H14 cycloheptane c7h14  
756 C7H16 2-methylhexane 2mhex  
757 C7H16 3-methylhexane hex3m  
758 C6H7N 2-Methylpyridine mp  
759 C6H13N 2-Methylpiperidine pip2m  
760 C6H13N cyclohexanamine cham  
761 C6H15N triethylamine tea  
762 N2O5 Dinitrogen pentoxide n2o5  
763 C4H2O3 Maleic Anhydride malan  
764 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
765 C6H5O phenoxy radical phenoxy  
766 C6H6O 2,4-Cyclohexadienone c24599573  
767 C6H5SH Benzenethiol phsh  
768 HO2CCHNH2CH2OH Serine serine  
769 C4H8O2S Sulfolane sulfolane  
770 CH(C2H3)3 trivinyl methane tvm  
771 C6H12O hexanal c6h12o  
772 C3H7OC3H7 di-n-propyl ether propr  
773 CF3COCl trifluoroacetyl chloride cf3cocl  
774 SF5Cl sulfur chloropentafluoride sf5cl  
775 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
776 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
777 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
778 CCl3CHCl2 pentachloroethane ccl3chcl2  
779 C6H5F Fluorobenzene bzf  
780 C6H5Cl chlorobenzene bzcl  
781 C6H5Br bromobenzene bzbr  
782 C8H6 Calicene calicene  
783 C8H6 benzocyclobutadiene bcbd  
784 C8H6 Pentalene pentalene  
785 C6H5CHCH2 Styrene styrene  
786 C8H8 cyclooctatetraene cot  
787 C6H5CH2CH3 Ethylbenzene etbz  
788 CH3C6H4CH3 meta-xylene mxylene  
789 CH3C6H4CH3 paraxylene pxylene  
790 C8H16 cyclooctane cyclooct  
791 C8H18 Octane c8h18  
792 C6H5CN phenyl cyanide phcn  
793 C6H12N2 Triethylenediamine ted  
794 C4O4-- squarate dianion c4o4--  
795 C6H4O2 parabenzoquinone pbq  
796 C4H4N2O2 Uracil uracil  
797 C6H5OCH3 Anisole anisole  
798 C6H12O2 Methyl pivalate c598981  
799 C6H12O2 Hexanoic acid hexa  
800 C4F4 tetrafluorcyclobutadiene c4f4  
801 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- al2cl6  
802 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
803 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
804 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
805 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
806 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
807 IF7 Iodine heptafluoride if7  
808 C6H4F2 metadifluorobenzene mdfb  
809 C6H4F2 orthodifluorobenzene odfb  
810 C9H8 Indene indene  
811 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
812 C9H12 n-propyl benzene prbz  
813 C(CN)4 tetracyanomethane c5n4  
814 C5H4N4 purine purine  
815 C8H7N Indole indole  
816 CH3COC6H5 acetophenone acph  
817 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
818 C6H3F3 Benzene trifluoride 123 bzf3a  
819 C10H16 adamantane adamantane  
820 C6N4 Tetracyanoethylene tcne  
821 C6N4- tetracyanoethylene anion tcne-  
822 C4F6 perfluorobutadiene c4f6  
823 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
824 C3F8 perfluoropropane c3f8  
825 Fe(CO)5 Iron pentacarbonyl ipc  
826 Fe(C5H5)2 ferrocene fecp2  
827 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
828 C12H8 Acenaphthylene acenaph  
829 C12H10 biphenyl biphenyl  
830 C12H10 Heptalene heptalene  
831 C6F6 hexafluorobenzene c6f6  
832 C14H10 Anthracene anth  
833 C14H10 Phenanthrene phenanthrene  
834 C12H10N2 azobenzene azobenzene  
835 C16H10 Pyrene pyrene  
836 C18H12 Tetracene tetracene  
837 C24H12 Coronene coronene