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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 D2 Deuterium diatomic 1ΣgD∞h
5 H2 Hydrogen diatomic 1ΣgD∞h
6 H2- hydrogen diatomic anion 2Σu+D∞h
7 HD Deuterium hydride 1ΣgD∞h
8 Li Lithium atom 2SKh
9 Li- Lithium atom anion 1SKh
10 Be Beryllium atom 1SKh
11 Mg Magnesium atom 1SKh
12 BeH beryllium monohydride 2ΣC∞v
13 BeH2 beryllium dihydride 1ΣgD∞h
14 BeH2+ Beryllium dihydride cation 2ΣC∞v
15 BeH2+ Beryllium dihydride cation 2ΣuD∞h
16 B Boron atom 2PKh
17 Al Aluminum atom 2PKh
18 Al- Aluminum atom anion 3PKh
19 Al+ Aluminum atom cation 1SKh
20 BH Boron monohydride 1ΣC∞v
21 AlH aluminum monohydride 1ΣC∞v
22 AlH- aluminum monohydride anion 2ΠC∞v
23 BH2 boron dihydride 2A1C2v
24 AlH2 aluminum dihydride 2A1C2v
25 BH3 boron trihydride 1A1'D3h
26 BH3- boron trihydride anion 2A2"D3h
27 BH3+ boron trihydride cation 2E'D3h
28 BH3+ boron trihydride cation  C2v
29 AlH3 aluminum trihydride 1A1'D3h
30 AlH3- aluminum trihydride anion 2A2"D3h
31 BH4- borohydride anion 1A1Td
32 C Carbon atom 3P0Kh
33 C- Carbon atom anion 2DKh
34 Si Silicon atom 3PKh
35 Si- Silicon atom anion 4SKh
36 Ge Germanium atom 3PKh
37 Ge- Germanium anion 4SKh
38 Ge+ Germanium cation 2PKh
39 Sn Tin atom   
40 Sn+ Tin cation   
41 CH Methylidyne 2Π1/2C∞v
42 SiH Silylidyne 2ΠC∞v
43 GeH germylidene 2ΠC∞v
44 CH2 Methylene 3ΣGD∞h
45 CH2+ methylene cation 2ΠD∞h
46 SiH2 silicon dihydride 1A1C2v
47 GeH2 germylene 1A1C2v
48 GeH2- germylene anion 2B1C2v
49 CH3 Methyl radical 2A1D3h
50 SiH3 Silyl radical 2A1C3v
51 GeH3 Germyl radical 2A1C3v
52 GeH3+ germyl cation 1A1'D3h
53 CH2D2 methane-d2 1A1C2v
54 CH3D methane-d 1A1C3v
55 CH4 Methane 1A1Td
56 CH4- Methane anion 2A1Td
57 CH4- Methane anion 2A1C3v
58 CH4+ Methane cation 2B1C2v
59 CH4+ Methane cation 2T2Td
60 CHD3 methane-d3 1A1C3v
61 SiH4 Silane 1A1Td
62 SiH5+ Silane, protonated   
63 N Nitrogen atom 4SKh
64 P Phosphorus atom 4SKh
65 NH Imidogen 3Σ-C∞v
66 NH Imidogen 1Σ+C∞v
67 PH phosphorus monohydride 3Σ-C∞v
68 ND2 Amidogen-d2 2B1C2v
69 NH2 Amino radical 2B1C2v
70 PH2 Phosphino radical 2B1C2v
71 ND3 Ammonia-d3 1A1C3v
72 NH3 Ammonia 1A1C3v
73 NH3- Ammonia anion 2A1C3v
74 NH3+ ammonia cation 2A2"D3h
75 PH3 Phosphine 1A1C3v
76 NH4 Ammonium radical   
77 NH4+ ammonium cation 1A1Td
78 O Oxygen atom 3SKh
79 S Sulfur atom 3PKh
80 S Sulfur atom   
81 S- Sulfur atom anion 2PKh
82 S+ Sulfur atom cation 4SKh
83 DO Hydroxyl-d 2ΠC∞v
84 DS Mercapto-d 2ΠC∞v
85 HS Mercapto radical 2ΠC∞v
86 CrH Chromium hydride 6ΣC∞v
87 CrH+ Chromium hydride cation 5ΣC∞v
88 HSe- selenium monohydride anion 1ΣC∞v
89 D2O Deuterium oxide 1A1C2v
90 H2O- water anion 2A1C2v
91 HDO Water-d1 1A1C2v
92 D2S Hydrogen sulfide-d2 1A1C2v
93 H2S Hydrogen sulfide 1A1C2v
94 H2Se+ Hydrogen selenide cation 2B1C2v
95 H3O+ hydronium cation 1A1C3v
96 H3S+ Sulfonium cation 1A1C3v
97 F Fluorine atom 2PKh
98 F- Fluorine atom anion 1SKh
99 F+ Fluorine atom cation 3SKh
100 F+ Fluorine atom cation 1DKh
101 Cl Chlorine atom 2PKh
102 Cl- Chlorine atom anion 1SKh
103 Cl+ Chlorine atom cation 3PKh
104 Cl+ Chlorine atom cation 1DKh
105 Br Bromine atom 2PKh
106 Br- Bromine atom anion 1SKh
107 Br+ Bromine atom cation 3PKh
108 DF Hydrofluoric acid-d 1ΣC∞v
109 HF Hydrogen fluoride 1ΣC∞v
110 HF- hydrogen fluoride anion 2ΣC∞v
111 HF+ hydrogen fluoride cation 2ΠC∞v
112 DCl Hydrochloric acid-d 1ΣC∞v
113 HCl Hydrogen chloride 1ΣC∞v
114 HCl- hydrogen chloride anion 2ΣC∞v
115 HCl+ hydrogen chloride cation 2ΠC∞v
116 HBr hydrogen bromide 1ΣC∞v
117 HBr- hydrogen bromide anion 2ΣC∞v
118 HBr+ hydrogen bromide cation 2ΠC∞v
119 H2Cl+ dihydrogen monochloride cation 1A1C2v
120 H2Br+ protonated hydrogen bromide 2A1C2v
121 Xe Xenon atom 1SKh
122 Li2 Lithium diatomic 1ΣgD∞v
123 Mg2- magnesium diatomic anion 2ΠUD∞h
124 Mg2+ magnesium diatomic cation 2ΣuD∞h
125 LiAl Lithium Aluminum   
126 Al2 Aluminum diatomic 3ΣgD∞h
127 HBBH Diborane(2) 3ΣGD∞h
128 HBHHBH Diborane(4) C2V 1A1C2v
129 B2H6+ Diborane cation   
130 C2 Carbon diatomic 1Σg+D∞h
131 SiC silicon monocarbide 3ΣC∞v
132 GeC Germanium monocarbide 1ΣC∞v
133 C2H Ethynyl radical 2ΣC∞v
134 ZnCH2 Zinc methylene 1A1C2v
135 C2H2 Acetylene 1ΣgD∞h
136 C2H2+ acetylene cation 2ΠuD∞h
137 C2H2+ acetylene cation   
138 HCCH- acetylene anion   
139 Si2H2 disilyne   
140 Si2H2 disilyne   
141 Si2H2 disilyne   
142 Si2H2 disilyne   
143 ZnCH3 Zinc monomethyl 2A1C3v
144 C2H3 vinyl 2A'Cs
145 C2H3+ vinyl cation 1A1C2V bridging H
146 C2H3+ vinyl cation 1A1C2V HCCH2
147 C2H4 Ethylene 1AgD2h
148 C2H4+ Ethylene cation 2B3uD2h
149 Si2H4 Disilene   
150 Si2H4 Disilene   
151 Si2H4 Disilene   
152 C2H5 Ethyl radical 2A'Cs
153 C2H5+ Ethyl cation 1A1C2v
154 C2H6 Ethane 1A1gD3d
155 C2H6 Ethane 1A1'D3h
156 CH3SiH3 methyl silane 1A1C3
157 Si2H6 disilane 1EuD3d
158 LiN Lithium Nitride 3ΣC∞v
159 MgN Magnesium Nitride   
160 GaAs Gallium arsenide 1Σ 
161 CN Cyano radical 2ΣC∞v
162 CP Carbon monophosphide 2ΣC∞v
163 SiN Silicon nitride 2ΣC∞v
164 SiP Silicon monophosphide 2ΠC∞v
165 N2 Nitrogen diatomic 1ΣgD∞h
166 N2 Nitrogen diatomic   
167 PN Phosphorus mononitride 1ΣC∞v
168 P2 Phosphorus diatomic 1ΣgD∞h
169 HCN Hydrogen cyanide 1ΣC∞v
170 HCN+ hydrogen cyanide cation 2ΠC∞v
171 HCP Phosphaethyne 1ΣC∞v
172 HCP+ Phosphaethyne cation   
173 HPO Hydrogen phosphorus oxide 1A'Cs
174 LiNH2 lithium amide   
175 H2NN Isodiazene   
176 N2H2 (E)-diazene 1AgC2h
177 CH2NH Methanimine 1A'Cs
178 CHNH2+ Aminocarbene cation   
179 CH2NH2+ methyleneamine cation 1A1C2v
180 N2H4 Hydrazine 1AC2
181 P2H4 Diphosphine 1AC2
182 CH3NH2 methyl amine 1A'Cs
183 CH3PH2 Methyl phosphine 1A'Cs
184 SiH3NH2 Silane, amino   
185 N2H5+ protonated hydrazine 1A'Cs
186 CH3PH3+ methyl phosphine, protonated 1A1C3v
187 NH3NH3 Ammonia Dimer 1AgC2h
188 NH3NH3 Ammonia Dimer 1A'Cs
189 N2H7+ ammonia ammonium dimer   
190 LiO lithium oxide 2ΣC∞v
191 LiS+ Lithium sulfide cation 3ΣC∞v
192 BeO beryllium oxide 1ΣC∞v
193 BeO+ Beryllium monoxide cation 2ΠC∞v
194 BeS beryllium sulfide 1ΣC∞v
195 MgO magnesium oxide 1Σ+C∞v
196 BO boron monoxide 2ΣC∞v
197 AlO Aluminum monoxide 2ΣC∞v
198 BS boron sulfide 2ΣC∞v
199 AlS Aluminum sulfide 2ΣC∞v
200 CO Carbon monoxide 1ΣC∞v
201 CS carbon monosulfide 1ΣC∞v
202 SiO Silicon monoxide 1ΣC∞v
203 SiS silicon monosulfide 1ΣC∞v
204 GeO Germanium monoxide 1ΣC∞v
205 NO Nitric oxide 2ΠC∞v
206 NS Mononitrogen monosulfide 2ΠC∞v
207 PS phosphorus sulfide 2ΣC∞v
208 O2 Oxygen diatomic 3ΣgD∞h
209 O2- oxygen diatomic anion 2ΠD∞h
210 O2-- dioxygen dianion   
211 SO Sulfur monoxide 3ΣC∞v
212 SO Sulfur monoxide 1ΣC∞v
213 S2 Sulfur diatomic 3ΣgD∞h
214 LiOH lithium hydroxide 1ΣC∞v
215 BeOH beryllium monohydroxide 2A'Cs
216 BeOH beryllium monohydroxide 2ΣC∞v
217 MgOH magnesium hydroxide 2A'Cs
218 HBO Boron hydride oxide 1ΣC∞v
219 HBS hydrogen boron sulfide 1ΣC∞v
220 HCO Formyl radical 2A'Cs
221 HCO- formyl anion 1A'Cs
222 HCO+ Formyl cation 1ΣC∞v
223 HNO Nitrosyl hydride 1A'Cs
224 HO2 Hydroperoxy radical 2A"Cs
225 HSO+ Sulfur Monoxide, S-protonated   
226 SOH Sulfur Hydroxide   
227 SOH+ Sulfur Monoxide, protonated   
228 H2CO Formaldehyde 1A1C2v
229 H2CO- formaldehyde anion 2A'Cs
230 H2CO- formaldehyde anion   
231 H2CS Thioformaldehyde 1A1C2v
232 H2NO nitroxide 2B1C2v
233 H2OO water oxide   
234 H2S2 Disulfane 1AC2
235 CH2OH Hydroxymethyl radical 2AC1
236 CH3O Methoxy radical 2A'C1
237 CH3S thiomethoxy 2A'C3v
238 NH2OH hydroxylamine 1A'Cs
239 NH2SH Thiohydroxylamine   
240 CH3OH Methyl alcohol 1A'Cs
241 CH3OH- Methyl alcohol anion 2A'CS eclipsed
242 CH3OH+ Methyl alcohol cation 2A"Cs
243 CH3SH Methanethiol 1A'Cs
244 CH3SH+ Methanethiol cation 2A"Cs
245 SiH3OH silanol   
246 NH2OH2+ protonated hydroxylamine   
247 NH3OH+ N-protonated hydroxylamine   
248 H2OH2O water dimer 1A'Cs
249 CH3SH2+ protonated methylsulfide 1A'Cs
250 H5O2+ Dihydroxonium ion 1AC2
251 LiF lithium fluoride 1ΣC∞v
252 LiCl lithium chloride 1ΣC∞v
253 LiBr Lithium Bromide 1ΣC∞v
254 LiI Lithium Iodide   
255 LiF+ lithium fluoride cation 2ΠC∞v
256 BeF Beryllium monofluoride 2ΣC∞v
257 BeCl beryllium monochloride 2ΣC∞v
258 BF Boron monofluoride 1ΣC∞v
259 AlF Aluminum monofluoride 1Σ+C∞v
260 BCl boron monochloride 1ΣC∞v
261 CF Fluoromethylidyne 2ΠC∞v
262 CCl carbon monochloride 2ΠC∞v
263 SiF silicon monofluoride 2ΠC∞v
264 SiCl Clorosilylidyne 2ΠC∞v
265 CBr Carbon monobromide 2ΠC∞v
266 GeF Germanium monofluoride 2ΠC∞v
267 GeCl Germanium monochloride 2ΠC∞v
268 GeCl+ Germanium monochloride cation   
269 NF nitrogen fluoride 3ΣC∞v
270 NCl nitrogen monochloride 3ΣC∞v
271 PF phosphorus monofluoride 3ΣC∞v
272 PCl phosphorus chloride 3ΣC∞v
273 FO Oxygen monofluoride 2ΠC∞v
274 ClO Monochlorine monoxide 2ΠC∞v
275 ClO+ chlorine monoxide cation 3ΣC∞v
276 SF Monosulfur monofluoride 2ΠC∞v
277 SF+ sulfur monofluoride cation 3ΣC∞v
278 SCl sulfur monochloride 2ΠC∞v
279 SCl+ sulfur monochloride cation 3ΣgC∞v
280 BrO Bromine monoxide 2ΠC∞v
281 BrO+ Bromine monoxide cation   
282 SBr Sulfur monobromide radical   
283 SBr+ Sulfur monobromide cation   
284 IO Iodine monoxide   
285 BrCl Bromine monochloride 1ΣC∞v
286 F2 Fluorine diatomic 1ΣgD∞h
287 ClF Chlorine monofluoride 1Σ+C∞v
288 Cl2 Chlorine diatomic 1ΣgD∞h
289 BrF Bromine monofluoride 1ΣC∞v
290 Br2 Bromine diatomic 1ΣgD∞h
291 Br2- bromine diatomic anion 2ΣuD∞h
292 Br2+ bromine diatomic cation 2ΠgD∞h
293 I2 Iodine diatomic 1ΣgD∞h
294 I2+ Iodine diatomic cation 2ΠgD∞v
295 HCF Fluoromethylene 1A'Cs
296 HSiF fluorosilylene   
297 HSiCl Chlorosilylene   
298 HSiBr monobromosilylene   
299 HOF Hypofluorous acid 1A'Cs
300 DOCl Hypochlorous acid-d 1A'Cs
301 HOCl hypochlorous acid 1A'Cs
302 HOBr Hypobromous acid 1A'Cs
303 ClFH+ Chlorine fluoride, F-protonated   
304 FClH+ Chlorine fluoride, Cl-protonated   
305 Cl2H+ Chlorine, protonated 1A'Cs
306 CH2Br bromomethyl radical   
307 CH2F+ fluoromethyl cation   
308 CH2Cl+ chloromethyl cation   
309 CH2Cl chloromethyl radical 2A'Cs
310 CH2Cl chloromethyl radical 2B1C2v
311 H2F2 Hydrogen fluoride dimer 1AgCs
312 CH3F+ methyl fluoride cation   
313 CH3F Methyl fluoride 1A1C3v
314 CH3Cl Methyl chloride 1A1C3v
315 SiH3F monofluorosilane 1A1C3v
316 SiH3Cl chlorosilane 1A1C1
317 CH3Br methyl bromide 1A1C3v
318 GeH3F monofluorogermane   
319 GeH3Cl monochlorogermane   
320 NH3Cl+ protonated monochloroammonia   
321 CH3ClH+ methyl chloride, protonated   
322 NH4Cl Ammonium chloride   
323 Ar2 Argon diatomic 1SgD∞h
324 C3 carbon trimer 1ΣgD∞h
325 C3 carbon trimer 1A1C2v
326 C3+ carbon trimer cation 2ΣuD∞h
327 SiC2 Silicon dicarbide   
328 C3H3 Propargyl radical 2B1Cs
329 CH2CCH2 allene 1A1D2d
330 CH3CCH propyne 1A'C3v
331 C3H6 Cyclopropane 1A1'D3h
332 CH2CHCH3 Propene 1A'Cs
333 C3H7 n-Propyl radical 2A"C1
334 C3H7+ cyclopropane, protonated   
335 CH3CHCH3 Isopropyl radical 2AC2
336 C3H8 Propane 1A1C2v
337 LiCN lithium cyanide 1A'Cs
338 AlCN Aluminum monocyanide   
339 AlNC Aluminum isocyanide   
340 CNN Diazocarbene   
341 HCCN cyanomethylene 3ΣC∞v
342 HN3 hydrogen azide 1A'Cs
343 HN3+ Hydrazoic acid cation   
344 NH2CN cyanamide 1A1C2v
345 HNNNH+ 1,2-Triazadienium   
346 NH2NN+ hydrazoic acid, protonated   
347 CH3CN Acetonitrile 1A1C3v
348 CH3CN- acetonitrile anion 2EC3v
349 CH3CN- acetonitrile anion 2A'Cs
350 HCNCH2+ 2H-Azirine cation   
351 HNCNH2+ diiminomethane, protonated 1A'Cs
352 NCNH3+ Cyanamide, protonated 1A1C3v
353 NH2CNH+ cyanamide, cn protonated   
354 NH3CN+ cyanamide, amine protonated   
355 C2H5N Aziridine 1A'C1
356 C2H5NH+ Protonated Aziridine 1A1C2v
357 C2H6N+ aziridine, protonated 1A1C2v
358 NH2CH2NH2 diaminomethane 1A1C2v
359 CH3CH2NH2 Ethylamine 1A'Cs
360 CH3CH2NH2 Ethylamine   
361 CH3NHCH3 Dimethylamine 1A'Cs
362 (CH3)2NH2+ dimethylammonium cation 1A1C2v
363 CH3CH2NH3+ ethylamine, protonated 1A'Cs
364 Li2O dilithium oxide 1ΣgD∞h
365 LiO2 Lithium dioxide   
366 BO2 Boron dioxide 2A'D∞h
367 N2O Nitrous oxide 1ΣC∞v
368 CO2 Carbon dioxide 1ΣgD∞h
369 OCS Carbonyl sulfide 1ΣC∞v
370 SiO2 silicon dioxide 1ΣgD∞h
371 CS2 Carbon disulfide 1ΣgD∞h
372 CS2- Carbon disulfide anion 2A1C2v
373 CS2+ Carbon disulfide cation 2ΠD∞h
374 GeO2 Germanium dioxide 1ΣgD∞h
375 NO2 Nitrogen dioxide 2A1C2v
376 NSO sulfinyl amidogen   
377 PO2 Phosphorus dioxide 2A1C2v
378 SNO Nitrogen oxide sulfide   
379 O3 Ozone 1A1Cs
380 SO2 Sulfur dioxide 1A1C2v
381 SSO Disulfur monoxide 1A'Cs
382 HCCO ketenyl radical 2ΠC∞v
383 HCCO ketenyl radical 2A"Cs
384 HCNO fulminic acid 1ΣC∞v
385 HNCO Isocyanic acid 1A'Cs
386 HCO2- formate anion 1A1C2v
387 HNO2 Nitrous acid 1A'Cs
388 O3H+ protonated ozone 1A'Cs
389 O3H+ protonated ozone   
390 SO2H+ protonated sulfur dioxide 1A'Cs
391 C2H2O Oxirene 1A1C2v
392 CH2CO Ketene 1A1C2v
393 HCCOH ethynol 1A'Cs
394 CH2CS Thioketene   
395 Be(OH)2 Beryllium hydroxide   
396 Be(OH)2 Beryllium hydroxide   
397 HCOOH Formic acid 1A'Cs
398 HCOOH Formic acid   
399 H2O3 Hydrogen trioxide 1AC2
400 BH3CO Borane carbonyl 1A1C3v
401 CHONH2 formamide 1A'Planar
402 CH3OO+ methylperoxy cation 1A'Cs
403 C2H4O Ethylene oxide 1A1C2v
404 CH2CHOH ethenol 1A'Cs
405 CH3CHO Acetaldehyde 1A'Cs
406 C2H4S Thiirane 1A1C2v
407 CH3CHS Thioacetaldehyde 1A'C1
408 H2CONH2+ protonated formamide 1A'Cs
409 NH2CHOH+ Formamide, O-protonated   
410 CH3OOH Methyl peroxide 1AC1
411 CH3SSH Hydrogen methyl disulfide   
412 HSCH2SH Methanedithiol   
413 C2H4OH+ ethylene oxide, protonated 1A'Cs
414 CH3CH2OH Ethanol 1A'Cs
415 CH3OCH3 Dimethyl ether 1A1C2v
416 CH3CH2SH ethanethiol 1A'Cs
417 CH3CH2SH ethanethiol 1AC1
418 CH3SCH3 Dimethyl sulfide 1A1C2v
419 CH3SCH3+ dimethyl sulfide cation   
420 FCN Cyanogen fluoride 1ΣC∞v
421 ClCN chlorocyanogen 1ΣC∞v
422 BrCN Cyanogen bromide 1ΣC∞v
423 ICN Cyanogen iodide 1ΣC∞v
424 FBO Boron monofluoride monoxide   
425 BeBr2 Beryllium bromide   
426 FNO Nitrosyl fluoride 1A'Cs
427 ClNO Nitrosyl chloride 1A'Cs
428 CF2 Difluoromethylene 1A1D∞h
429 SiF2 Silicon difluoride 1A1C2v
430 CCl2 dichloromethylene 1A1C2v
431 SiCl2 Dichlorosilylene 1A1C2v
432 GeCl2 Germanium dichloride 1A1C2v
433 FOO Dioxygen monofluoride radical 2A"Cs
434 FOO+ Fluorine dioxide cation   
435 ClOO chloroperoxy radical 2A"Cs
436 OClO Chlorine dioxide 2B1D∞h
437 BrOO Bromine dioxide   
438 NF2 Difluoroamino radical 2B1C2v
439 PF2 Phosphorus difluoride   
440 PF2+ Phosphorus difluoride cation   
441 F2O Difluorine monoxide 1A1C2v
442 SF2 sulfur difluoride 1A1C2v
443 SF2- sulfur difluoride anion 2A'Cs
444 SF2- sulfur difluoride anion 2ΠD∞h
445 Cl2O Dichlorine monoxide 1A1C2v
446 SCl2 Sulfur dichloride 1A1C2v
447 SBr2 Sulfur dibromide   
448 SeBr2 Selenium dibromide   
449 F3- trifluoride anion 1ΣgD∞h
450 F3- trifluoride anion 1ΣC∞v
451 Cl3- trichloride anion 1ΣgD∞h
452 Br3- tribromide anion   
453 HCCF Fluoroacetylene 1ΣC∞v
454 BHF2 Difluoroborane 1A1C2v
455 BHCl2 Borane, dichloro- 1A1C2v
456 CHF2 difluoromethyl radical 2ACs
457 CHF2+ difluoromethyl cation   
458 CHFCl Chlorofluoromethyl radical   
459 CHFCl+ Chlorofluoromethyl cation   
460 CHCl2+ dichloromethyl cation   
461 CHBr2 dibromomethyl radical   
462 CH2F2 Methane, difluoro- 1A1C2v
463 SiH2F2 difluorosilane   
464 CH2Cl2 Methylene chloride 1A1C2v
465 CH2BrCl Methane, bromochloro- 1A'Cs
466 CH2FI fluoroiodomethane   
467 CH2Br2 dibromomethane 1A1C2v
468 CH2ClI chloroiodomethane   
469 CH2I2 Diiodomethane   
470 SiH2Cl2 dichlorosilane 1A1C2v
471 CH3MgBr Methyl Magnesium Bromide   
472 CH2CHF Ethene, fluoro- 1A'Cs
473 C2H3Cl Ethene, chloro- 1A'Cs
474 C2H3Br vinyl bromide 1A'Cs
475 C2H3I Vinyl iodide   
476 CH2FOH fluoromethanol   
477 CH2CH2Cl 2-chloroethyl radical 2A'Cs
478 C2H5F fluoroethane 1A'Cs
479 CH3CH2Cl Ethyl chloride 1A'Cs
480 C2H5Br Ethyl bromide 1A'Cs
481 C2H5I Ethyl iodide   
482 B4H10 Tetraborane(10) 1A1C2v
483 C4 Carbon tetramer 3ΣgD∞h
484 C4 Carbon tetramer   
485 C4+ Carbon tetramer cation 2ΠgD∞h
486 C4H2 Diacetylene 1ΣgD∞h
487 C4H2+ diacetlyene cation 2ΠgD∞h
488 C2H3CCH 1-Buten-3-yne 1A'C1
489 C4H4 Tetrahedrane   
490 H2CCCCH2 Butatriene 1AgD2h
491 C4H6 1-Methylcyclopropene 1AC1
492 C4H6 Cyclobutene 1A1C2v
493 C4H6 Methylenecyclopropane 1A1C2v
494 CH2CCHCH3 1,2-Butadiene 1A'C1
495 CH2CHCHCH2 1,3-Butadiene 1AgC2h
496 CH3CCCH3 2-Butyne 1A1'D3h
497 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
498 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
499 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
500 Al(CH3)3 trimethyl aluminum 1A'C3h
501 C(CH3)3 Tert-butyl radical 2A"C3v
502 CH2CH(CH3)2 Isobutyl radical 2A'C1
503 CH3CHCH2CH3 2-Butyl radical 1AC1
504 CH3CH(CH3)CH3 Isobutane 1A1C3v
505 CH3CH2CH2CH3 Butane 1AgAnti
506 CH3CH2CH2CH3 Butane 1AGauche
507 C2N2 Cyanogen 1ΣgD∞h
508 C2N2+ Cyanogen cation 2ΠgD∞h
509 P4 Phosphorus tetramer 1A1Td
510 H2CNCN cyanamide, methylene   
511 HNCCNH Ethenediimine   
512 C3H3N acrylonitrile 1A'Cs
513 C3H3N+ acrylonitrile cation 2A"Cs
514 NH2CCNH2 Diaminoacetylene 1A1D2d
515 CH3NHN2+ methyl azide, protonated 1AC1
516 C2H5CN ethyl cyanide 1A'Cs
517 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
518 H2NCHCHNH2 diaminoethylene   
519 C3H7N Cyclopropylamine 1A'C1
520 C4H8 cyclobutane 1A1D2d
521 C2H8N2 Ethylenediamine 1AgC2h
522 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
523 N(CH3)3 Trimethylamine 1A1C3v
524 N(SiH3)3 trisilylamine   
525 (CH3)3NH+ protonated trimethyl amine   
526 C3H7NH3+ n-propylamine, protonated 1A'Cs
527 B2O2 Diboron dioxide 1ΣgD∞h
528 ONNO NO dimer 1Agtrans C2H
529 ONNO NO dimer 1A1cis C2V
530 S2N2 Disulfur dinitride 1AGD2h
531 CS3-- Carbonotrithioate   
532 NO3 Nitrogen trioxide 2A1'all bonds equal
533 NO3+ nitrogen trioxide cation 1A1C2v
534 SO3 Sulfur trioxide 1A1'D3h
535 SO3-- Sulfate dianion   
536 SO3+ Sulfur trioxide cation 2A2'D3h
537 S4 Sulfur tetramer   
538 S4 Sulfur tetramer   
539 S4 Sulfur tetramer   
540 HCO3- bicarbonate anion   
541 HNO3 Nitric acid 1A'Cs
542 C3H2O Propadienal   
543 C3H2O Propadienal   
544 C2H2O2 Ethanedial 1AgC2h
545 CH3NCO methylisocyante   
546 CH3NO2 Methane, nitro- 1A'Cs
547 CH3ONO Methyl nitrite 1A'C1
548 NH2COOH Carbamic acid 1A'Cs
549 C3H4O Cyclopropanone 1A1C2v
550 CH2CHCHO Acrolein 1A'Cs
551 CH2CHCHO Acrolein   
552 NH2CONH2 Urea 1AC2
553 NH2CONH2 Urea 1A'Cs
554 NH2CONH2 Urea 1A1C2v
555 NH2CSNH2 Thiourea 1AC2
556 CH3OCHO methyl formate 1A'Cs
557 NH2COOH2+ Carbamic acid, O-protonated 1AC1
558 NH3COOH+ protonated Carbamic acid 1A'Cs
559 CH2C(OH)NH2 1-amino vinyl alchohol   
560 CH3C(OH)=NH Ethaninidic acid   
561 CH3CHNOH Acetaldoxime 1A'CS trans
562 CH3CONH2 Acetamide 1A'C1
563 CH3CSNH2 Ethanethioamide   
564 CH5N2O+ urea, N-protonated 1A'Cs
565 H2NCOHNH2+ urea, protonated 1A'Cs
566 C3H6O Propylene oxide 1AC1
567 CH3CH2CHO Propanal 1A'Cs
568 CH3COCH3 Acetone 1A1C2v
569 CH3COCH3- acetone anion 2A'Cs
570 C3H6S Thietane 1A'Cs
571 C3H6S Thiirane, methyl- 1AC1
572 C2H6O2 1,2-Ethanediol 1AgC2h
573 CH3OOCH3 dimethylperoxide 1AgC2h
574 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
575 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
576 CH3SSCH3 Disulfide, dimethyl 1AC2
577 C3H7OH 1-Propanol   
578 CH3CHOHCH3 Isopropyl alcohol 1AC1
579 CH3OC2H5 Ethane, methoxy- 1A'Cs
580 C3H7SH 1-Propanethiol 1A'Cs
581 CH3CHSHCH3 2-Propanethiol 1A'Cs
582 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
583 Li2F2 Lithium fluoride dimer   
584 C2F2 difluoroacetylene 1ΣgD∞h
585 ClNO2 Nitryl chloride 1A1C2v
586 N2F2 (Z)-Difluorodiazene 1A1C2v
587 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
588 CF2O Carbonic difluoride 1A1C2v
589 CF2O+ Carbonic difluoride cation   
590 CCl2O Phosgene 1A1C2v
591 BF3 Borane, trifluoro- 1A'D3h
592 BF3- Borane, trifluoro- anion 2A1D3h
593 BF3+ boron trifluoride cation 2A2'D3h
594 BF3+ boron trifluoride cation   
595 AlF3 Aluminum trifluoride 1A1'D3h
596 BClF2 Chlorodifluoroborane   
597 AlF2Cl Aluminum chloride difluoride 1A1C2v
598 AlFCl2 Aluminum dichloride fluoride 1A1C2v
599 BCl3 Borane, trichloro- 1A1'D3h
600 BCl3+ Boron Trichloride cation   
601 AlCl3 Aluminum trichloride 1A1'D3h
602 CF3 Trifluoromethyl radical 2A1C3v
603 CF2Cl difluorochloromethyl radical   
604 CFCl2 dichlorofluoromethyl radical   
605 CBr3 tribromomethyl radical   
606 SOCl2 thionyl chloride 1A'Cs
607 NF3 Nitrogen trifluoride 1A1C3v
608 PF3 Phosphorus trifluoride 1A1C3v
609 PCl3 Phosphorus trichloride 1A1C3v
610 NBr3 Nitrogen Tribromide 1A1C3v
611 NI3 Nitrogen triiodide   
612 PI3 Phosphorus triiodide   
613 ClSSCl Disulfur dichloride 1AC2
614 HClO3 Chloric Acid 1AC1
615 CHF3 Methane, trifluoro- 1A1C3v
616 CHF2Cl difluorochloromethane 1A'Cs
617 SiHF3 trifluorosilane   
618 CHFCl2 fluorodichloromethane 1A'Cs
619 CHCl3 Chloroform 1A1C3v
620 CHBrF2 Methane, bromodifluoro- 1A'Cs
621 SiHCl3 Trichlorosilane 1A1C3v
622 CHBrCl2 Methane, bromodichloro- 1A'Cs
623 CHBr2F dibromofluoromethane   
624 CHFClI fluorochloroiodomethane   
625 NF3H+ protonated nitrogen trifluoride 1A1C3v
626 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
627 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
628 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
629 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
630 CH3COF Acetyl fluoride 1A'NULL
631 C2H4F2 1,2-difluoroethane 1AgC2H anti
632 C2H4F2 1,2-difluoroethane 1AC2 gauche
633 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
634 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
635 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
636 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
637 CH2BrCH2Cl 1-bromo-2-chloroethane   
638 CH2BrCH2Cl 1-bromo-2-chloroethane   
639 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
640 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
641 CH2CHCH2F Allyl Fluoride   
642 CH2CHCH2F Allyl Fluoride   
643 CH3CHCHF trans-1-Fluoro-1-propene   
644 C3H5Cl 1-Propene, 3-chloro- 1AC1
645 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
646 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
647 CH2FCH2OH 2-fluoroethanol   
648 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
649 CH2FCH2CH3 1-Fluoropropane   
650 B5H9 pentaborane9   
651 C5H5 cyclopentadienyl radical 2B1C2v
652 C5H6 1,3-Cyclopentadiene 1A1C2v
653 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
654 C5H6 3-Penten-1-yne, (E)- 1A'Cs
655 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
656 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
657 C5H6 Cyclopropylacetylene 1A'C1
658 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
659 C5H8 1,2-Pentadiene 1A'C1
660 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
661 C5H8 1,3-Pentadiene, (E)- 1A'C1
662 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
663 C5H8 1,4-Pentadiene 1AC2
664 C5H8 2,3-Pentadiene 1AC1
665 C5H8 Bicyclo[1.1.1]pentane   
666 C5H8 Cyclobutane, methylene- 1A'Cs
667 C5H8 Cyclopentene 1A'Cs
668 C5H10 1-Butene, 2-methyl- 1AC1
669 C5H10 2-Butene, 2-methyl- 1A'Cs
670 C5H10 2-Pentene, (E)- 1A'Cs
671 C5H10 2-Pentene, (Z)- 1AC1
672 C5H10 Cyclopentane 1AC1
673 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
674 CH2CHCH2CH2CH3 1-pentene 1AC1
675 C5H11 2-Methylbut-2-yl radical 1AC1
676 C5H12 Butane, 2-methyl- 1AC1
677 C5H12 Pentane 1A1C2v
678 C5H12 Propane, 2,2-dimethyl- 1A1Td
679 N2O3 Dinitrogen trioxide 1A'Cs
680 C3H2N2 Malononitrile 1A1Cs
681 C4H4N pyrrolide radical 2A2C2v
682 C3H4N2 1H-Imidazole 1A'Cs
683 C3H4N2 1H-Pyrazole 1A'Cs
684 C3H4N2 4H-Imidazole 1A'Cs
685 C4H5N (E)-2-Butenenitrile 1A'Cs
686 C4H5N (Z)-2-Butenenitrile 1A'Cs
687 C4H5N Cyclopropanecarbonitrile 1A'Cs
688 C4H5N Pyrrole 1A1C2v
689 C4H6N+ pyrrole, alpha-protonated 1A'Cs
690 C4H6N+ pyrrole, beta-protonated 1A'Cs
691 C4H6N+ pyrrole, protonated 1A1C2v
692 C3H6N2 3-Aminopropionitrile 1A'Cs
693 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
694 C5H8 Spiropentane 1A1D2d
695 C4H9N Cyclobutylamine 1A'Cs
696 C4H9N Pyrrolidine 1A'Cs
697 C3H10N2 1,2-Diaminopropane 1AC1
698 C(CH3)3NH2 2-Propanamine, 2-methyl- 1AC1
699 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
700 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
701 NC4H12+ tetramethyl ammonium cation 1A1Td
702 C3O2 Carbon suboxide 1ΣGD∞h
703 B2O3 diboron trioxide   
704 B2O3 diboron trioxide   
705 HSO4- bisulfate anion 1A'Cs
706 CHOOCHO diformyl ether   
707 H2SO4 Sulfuric acid 1AC1
708 C3H3NO Isoxazole 1A'Cs
709 C3H3NS Thiazole   
710 CH3NO3 Methyl nitrate 1A'Cs
711 C4H4O Furan 1A1C2
712 C4H4S Thiophene 1A1C2v
713 C3H4O2 β–Propiolactone 1A'Cs
714 C3H4O2 2-Propenoic acid 1A'Cs
715 C3H4O2 Methyl glyoxal 1A'Cs
716 C3H4O2 propanedial 1AC1
717 C3H4O2 propenalol 1A'Cs
718 CH2CHCONH2 Acrylamide 1ACs
719 CH3OCH2CN Methoxyacetonitrile 1A'Cs
720 CH5N3S Hydrazinecarbothioamide 1AC1
721 H2NCH2COOH Glycine 1A'Cs
722 C4H6O Cyclobutanone 1A1C2v
723 C4H6O Furan, 2,3-dihydro- 1AC1
724 CH2CHOCHCH2 Vinyl ether 1A1C2v
725 CHOCHCHCH3 2-Butenal 1A'Cs
726 C4H6S Thiophene, 2,3-dihydro- 1AC1
727 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
728 CH2CHSCHCH2 Divinyl sulfide 1AC2v
729 C2H6N2O Urea, methyl- 1AC1
730 C3H6O2 1,3-Dioxolane 1AC2
731 CH3CH2COOH Propanoic Acid 1A'Cs
732 CH3COOCH3 methyl acetate 1A'Cs
733 C2H6O2S Dimethyl sulfone 1A1C2v
734 C3H7NO Propanamide 1A'C1
735 C2H3OC2H5 Ethene, ethoxy- 1AC1
736 C4H8O Cyclobutanol 1A'C1
737 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
738 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
739 CHOCH2CH2CH3 Butanal 1A'Cs
740 C4H8S Thiophene, tetrahydro- 1AC1
741 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
742 C3H8O2 Methane, dimethoxy- 1A1C2v
743 C3H8O2 Propylene glycol 1AC1
744 C3H8S2 1,3-Propanedithiol 1A1C1
745 C4H10O 2-Butanol, (.+/-.)- 1AC1
746 C4H10O Ethanol, 1,1-dimethyl- 1A'Cs
747 C4H10O Ethoxy ethane 1A1C2v
748 C4H10O Methyl propyl ether 1AC1
749 C4H10O Propane, 2-methoxy- 1A'Cs
750 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
751 C2H5SC2H5 Diethyl sulfide 1A1C2v
752 C4H9SH 1-Butanethiol   
753 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
754 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
755 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
756 FNO3 Fluorine nitrate 1A'Cs
757 ClFO3 Perchloryl fluoride 1A1Cs
758 SO2Cl2 Sulfuryl chloride 1A1C2v
759 F3NO Nitrogen trifluoride oxide 1A1C3v
760 F3PO Phosphoryl fluoride 1A1C3v
761 Cl3PO Phosphoryl chloride 1A1C3v
762 CF4 Carbon tetrafluoride 1A1Td
763 CF3Cl Methane, chlorotrifluoro- 1A1C3v
764 SiF4 Silicon tetrafluoride 1A1Td
765 CF2Cl2 difluorodichloromethane 1A1C2v
766 CFCl3 Trichloromonofluoromethane 1A1C3v
767 CF3Br Bromotrifluoromethane 1A1C3v
768 GeF4 Germanium tetrafluoride 1A1Td
769 CCl4 Carbon tetrachloride 1A1Td
770 SiCl4 Silane, tetrachloro- 1A1Td
771 CBr2ClF dibromochlorofluoromethane   
772 CCl3I trichloroiodomethane   
773 CBr4 Carbon tetrabromide 1A1Td
774 CCl2I2 dichlorodiiodomethane   
775 GeBr4 Germanium tetrabromide   
776 CI4 tetraiodomethane   
777 SF4 Sulfur tetrafluoride 1A1C2v
778 SCl4 Sulfur tetrachloride   
779 C2HF3 Trifluoroethylene 1A'Cs
780 CHClCCl2 Trichloroethylene 1A'Cs
781 HSO3F Fluorosulfonic acid 1AC1
782 CHCl2CHO dichloroacetaldehyde   
783 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
784 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
785 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
786 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
787 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
788 C3H5ClO Oxirane, (chloromethyl)- 1AC1
789 CH2FCH2CH2F 1,3-difluoropropane   
790 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
791 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
792 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
793 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
794 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
795 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
796 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
797 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
798 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
799 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
800 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
801 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
802 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
803 C2H2N2O Furazan   
804 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
805 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
806 C6H5 phenyl 2A1C2v
807 C6H6 2,4-Hexadiyne 1A1'D3h
808 C6H6 Benzene 1A1gD6h
809 C6H6 Dewar Benzene   
810 C6H7+ benzene, protonated 1A1C2v
811 C6H8 (E)-hexa-1,3,5-triene 1AgCs
812 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
813 C6H8 1,4-Cyclohexadiene 1AgC2v
814 C6H8 3-Methylenecyclopentene 1AC1
815 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
816 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
817 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
818 C6H10 1,3-Hexadiene, (E)- 1A'Cs
819 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
820 C6H10 1,4-Hexadiene, (E)- 1AC1
821 C6H10 1,4-Hexadiene, (Z)- 1AC1
822 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
823 C6H10 1-Hexyne 1A'Cs
824 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
825 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
826 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
827 C6H10 2-Hexyne 1A'C1
828 C6H10 3-Hexyne 1A1C2v
829 C6H10 cyclohexene 1AC2
830 C6H10 Cyclopentene, 1-methyl- 1AC1
831 C6H10 Cyclopentene, 3-methyl- 1AC1
832 C6H10 Cyclopentene, 4-methyl- 1AC1
833 C6H12 (E)-2-Hexene 1A'Cs
834 C6H12 (E)-3-methylpent-2-ene 1AC1
835 C6H12 (E)-hex-3-ene 1AGCi
836 C6H12 (Z)-3-methylpent-2-ene 1AC1
837 C6H12 2,3-dimethylbut-1-ene 1A'C2
838 C6H12 3-methylenepentane 1AC1
839 C6H12 Cyclohexane 1A1gChair
840 C6H12 Cyclopentane, methyl- 1AC1
841 C6H12 Ethylcyclobutane 1AC1
842 C6H12 hex-1-ene 1A'Cs
843 C6H14 Butane, 2,2-dimethyl- 1A'C1
844 C6H14 Butane, 2,3-dimethyl- 1AgC2h
845 C6H14 Hexane 1AgC2h
846 C6H14 Pentane, 2-methyl- 1AC1
847 C6H14 Pentane, 3-methyl- 1A'Cs
848 C4N2 2-Butynedinitrile 1ΣgD∞h
849 C3H3N3 1,3,5-Triazine 1A1'D3h
850 CH3N5 5-Aminotetrazole 1AC1
851 C4H4N2 1,3-Diazine 1A1C2v
852 C4H4N2 Pyrazine 1AgD2h
853 C4H4N2 Pyridazine 1A1C2v
854 C4H4N2 Succinonitrile 1AgC2h
855 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
856 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
857 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
858 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
859 C5H5N Pyridine 1A1C2v
860 C6H6 Fulvene 1A1C2v
861 C5H6N+ Pyridinium 1A1C2v
862 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
863 C5H7N (E)-2-Pentenenitrile 1A'Cs
864 C5H7N (E)-3-Pentenenitrile 1AC1
865 C5H7N (Z)-2-Pentenenitrile 1AC1
866 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
867 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
868 C5H9N Butanenitrile, 2-methyl- 1AC1
869 C5H9N Pentanenitrile 1A'Cs
870 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
871 C5H11N Cyclopentanamine 1A'Cs
872 C4H12N2 1,2-Butanediamine 1AC1
873 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
874 C2O4-- oxalate anion 1A1D2d
875 N2O4 Dinitrogen tetroxide 1AgD2d
876 C3H2O3 vinylene carbonate   
877 C2H3NO3 Oxamic acid 1A'H out
878 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
879 C2H4N2O2 Oxalamide 1AgC2h
880 C2H4N2S2 Ethanedithioamide 1AGC2h
881 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
882 C3H4S3 1,3-Dithiolane-2-thione 1AC1
883 C4H5NO 3-Methylisoxazole 1AC1
884 C4H5NO Isoxazole, 5-methyl- 1AC1
885 C4H5NS 4-Methylthiazole 1AC1
886 C5H6S Thiophene, 2-methyl- 1A'Cs
887 C5H6S Thiophene, 3-methyl- 1A'Cs
888 C4H6O2 γ–Butyrolactone 1AC1
889 C4H6O2 2,3-Butanedione 1AgC2h
890 C4H6O2 2,3-Butanedione 1AgCi
891 C4H6O2 2-Propenoic acid, methyl ester 1AC1
892 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
893 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
894 CH6N4S Carbonothioic dihydrazide 1AC2
895 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
896 C2H6N2O2 Dimethylnitroamine 1AC1
897 C3H6O3 1,3,5-Trioxane 1A1C1
898 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
899 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
900 C4H7NO 2-Pyrrolidinone 1AC1
901 C4H7NO Methacrylamide 1AC1
902 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
903 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
904 NH2COOC2H5 Urethane 1AC1
905 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
906 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
907 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
908 NH2CONHC2H5 Urea, ethyl- 1AC1
909 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
910 C4H8O2 1,4-Dioxane 1AgC2h
911 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
912 C4H8O2 Ethyl acetate 1A'Cs
913 C4H8OS s-Ethyl thioacetate 1AC1
914 C3H8O3 1,2,3-Propanetriol 1AC1
915 C3H8O2S (Methylsulfonyl)ethane 1AC1
916 C4H9NO Butanamide 1AC1
917 C4H9NO Propanamide, 2-methyl- 1AC1
918 C5H10O 2-Butanone, 3-methyl- 1AC1
919 C5H10O 2H-Pyran, tetrahydro- 1A'C1
920 C5H10O 2-Pentanone 1A'Cs
921 C5H10O 3-Pentanone 1A1C2v
922 C5H10O Cyclopentanol 1AC1
923 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
924 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
925 C5H10S 3-Ethylthio-1-propene 1A'C1
926 C5H10S Cyclopentanethiol 1AC1
927 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
928 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
929 C4H10O2 1,1-Dimethoxyethane 1A'Cs
930 C4H10O2 1,3-Butanediol 1AC1
931 C4H10O2 1,4-Butanediol 1AgC2h
932 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
933 C4H10OS Diethyl sulfoxide 1AC1
934 C4H10S2 1,4-Butanedithiol 1AgC2h
935 C4H11NO Diethylhydroxylamine 1A'Cs
936 C5H12O 1-Butanol, 2-methyl- 1AC1
937 C5H12O 1-Butanol, 3-methyl- 1A'Cs
938 C5H12O 1-Pentanol 1A'Cs
939 C5H12O 2-Butanol, 3-methyl- 1AC1
940 C5H12O 2-Pentanol 1AC1
941 C5H12O Butane, 1-methoxy- 1A'Cs
942 C5H12O Propane, 1-ethoxy- 1A'Cs
943 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
944 C5H12S 1-Butanethiol, 2-methyl- 1AC1
945 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
946 C5H12S 1-Pentanethiol 1A'C1
947 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
948 C5H12S 2-Butanethiol, 3-methyl- 1AC1
949 C5H12S Butane, 1-(methylthio)- 1A'Cs
950 C5H12S Ethyl propyl sulfide 1A'Cs
951 C5H12S Propane, 2-(ethylthio)- 1A'C1
952 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
953 C4F2 difluorobutadiyne   
954 ClCOClCO Oxalyl chloride 1AGC2h
955 CF3CN Acetonitrile, trifluoro- 1A1C3v
956 B2F4 Diboron tetrafluoride 1AGD2h
957 B2Cl4 Diboron tetrachloride 1A1D2
958 C2F4 Tetrafluoroethylene 1AgD2h
959 C2ClF3 Ethene, chlorotrifluoro-   
960 C2Cl4 Tetrachloroethylene 1AgD2h
961 C2Br4 tetrabromoethene   
962 SiF5- silicon pentafluoride anion   
963 PF5 Phosphorus pentafluoride 1A1'D3h
964 PCl5 Phosphorus pentachloride 1A1'C4v
965 SF5 Sulfur pentafluoride 2A1C4v
966 IF5 pentafluoroiodine   
967 CH2ClCCl3 1,1,1,2-tetrachloroethane   
968 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
969 C4H3ClO Furan,3-chloro 1A'Cs
970 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
971 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
972 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
973 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
974 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
975 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
976 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
977 C5H11Cl Pentane, 1-chloro- 1A'Cs
978 C6H5CH2 benzyl radical 2B1Cs
979 C7H7 cycloheptatrienyl radical 2A2C2v
980 C6H5CH3 toluene 1A'Cs
981 C7H12 Norbornane 1A1C2v
982 C7H16 3-methylhexane   
983 C7H16 heptane 1A1C2v
984 CH(CN)3 tricyanomethane   
985 HN=C=C(CN)2 Dicyanoketenimine   
986 C6H5NH2 aniline 1A'Cs
987 C6H5OH phenol 1A'Cs
988 C5H8O2 Acetylacetone 1AC2
989 C6H10O cyclohexanone 1A'Cs
990 C6H12O Oxepane   
991 CF3COO- trifluoro acetate anion 1A'Cs
992 CF3COF trifluoroacetyl fluoride 1A'Cs
993 SF6 Sulfur Hexafluoride 1A1GOh
994 C6H5F Fluorobenzene 1A1C2v
995 C6H5Cl chlorobenzene 1A1C2v
996 C6H5CCH phenylacetylene 1A1C2v
997 C8H6 benzocyclobutadiene 1A1C2v
998 C6H5CHCH2 Styrene 1A'Cs
999 C8H8 cubane 1A1GOh
1000 C8H8 cyclooctatetraene 1A1D2d
1001 C6H5CH2CH3 Ethylbenzene 1A'Cs
1002 C8H16 cyclooctane 1A1D4d
1003 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1004 C6H12N2 Triethylenediamine 1A1D3
1005 S4N4 Tetrasulfur tetranitride   
1006 C6H5CHO benzaldehyde 1A'Cs
1007 C6H5OCH3 Anisole 1A'Cs
1008 C6H12O2 Hexanoic acid 1A1Cs
1009 C4F4 tetrafluorcyclobutadiene 1AGC2h
1010 C2F6 hexafluoroethane 1A1gD3d
1011 C2Cl6 hexachloroethane 1A1gD3d
1012 C6H5NO nitrosobenzene 1A'Cs
1013 C9H12 n-propyl benzene 1A'Cs
1014 C6H5NO2 Nitrobenzene 1A1C2v
1015 C6H5COOH benzoic acid 1A'Cs
1016 C3F6 hexafluoropropene   
1017 C8H18O 1-Octanol   
1018 C10H8 Azulene 1A1C2v
1019 C10H8 naphthalene 1AgD2h
1020 C10H10 bullvalene   
1021 C10H16 adamantane 1A1Td
1022 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1023 C3F8 perfluoropropane 1A1C2v
1024 S2F10 disulphur decafluoride   
1025 C13H10 Fluorene   
1026 C14H14 Bibenzyl 1AC2
1027 C12H10N2 azobenzene 1AGC2h
1028 C6H5COC6H5 benzophenone 1AC2
1029 C19H16 Triphenylmethane 1AC3
1030 C24H12 Coronene 1A1GD6h

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 H3+ hydrogen trimer cation h3+  
5 He Helium atom he  
6 He- Helium atom anion he-  
7 He+ Helium atom cation he+  
8 HeH Helium hydride heh  
9 HeH+ Helium hydride cation heh+  
10 He2+ helium diatomic cation he2+  
11 Li+ Lithium atom cation li+  
12 Na Sodium atom na  
13 Na- Sodium atom anion na-  
14 Na+ Sodium atom cation na+  
15 K Potassium atom k  
16 K- Potassium atom anion k-  
17 K+ Potassium atom cation k+  
18 Cu Copper atom cu  
19 Cu- Copper atom anion cu-  
20 Cu+ Copper atom cation cu+  
21 NaH sodium hydride nah  
22 NaH- sodium hydride anion nah-  
23 NaH+ sodium hydride cation nah+  
24 KH Potassium hydride kh  
25 KH+ Potassium hydrogen cation kh+  
26 CuH Copper monohydride cuh  
27 Be- Beryllium atom anion be-  
28 Be+ Beryllium atom cation be+  
29 Mg- Magnesium atom anion mg-  
30 Mg+ Magnesium atom cation mg+  
31 Ca Calcium atom ca  
32 Ca- Calcium atom anion ca-  
33 Ca+ Calcium atom cation ca+  
34 Zn Zinc atom zn  
35 Zn- Zinc atom anion zn-  
36 Zn+ Zinc atom cation zn+  
37 CaH Calcium monohydride cah  
38 CaH+ Calcium monohydride cation cah+  
39 TiH Titanium monohydride tih  
40 CaH2 Calcium Hydride cah2  
41 B- Boron atom anion b-  
42 B+ Boron atom cation b+  
43 Sc Scandium atom sc  
44 Sc+ Scandium cation sc+  
45 Ga Gallium atom ga  
46 Ga- Gallium atom anion ga-  
47 Ga+ Gallium atom cation ga+  
48 ScH Scandium monohydride sch  
49 ScH+ Scandium monohydride cation sch+  
50 GaH Gallium monohydride gah  
51 GaH+ Gallium monohydride cation gah+  
52 AlH3+ aluminum trihydride cation alh3+  
53 ScH3 Scandium trihydride sch3  
54 GaH3 Gallium trihydride gah3  
55 AlH4- Aluminum tetrahydride anion alh4-  
56 C- Carbon atom anion c-  
57 C+ Carbon atom cation c+  
58 Si+ Silicon atom cation si+  
59 Ti Titanium atom ti  
60 Ti- Titanium atom anion ti-  
61 Ti+ Titanium atom cation ti+  
62 SiH4+ Silane cation sih4+  
63 SnH4 Stannane snh4  
64 N- Nitrogen atom anion n-  
65 N+ Nitrogen atom cation n+  
66 P- Phosphorus atom anion p-  
67 P+ Phosphorus atom cation p+  
68 V Vanadium atom v  
69 V+ Vanadium atom cation v+  
70 As Arsenic atomic as  
71 As- Arsenic anion as-  
72 As+ Arsenic cation as+  
73 Sb Antimony atom sb  
74 AsH+ Arsenic monohydride cation ash+  
75 SbH Antimony monohydride sbh  
76 AsH2 Arsenic dihydride ash2  
77 AsH2+ Arsenic dihydride cation ash2+  
78 AsH3 Arsine ash3  
79 AsH3+ Arsine cation ash3+  
80 SbH3 Stibine sbh3  
81 O- Oxygen atom anion o-  
82 O+ Oxygen atom cation o+  
83 Cr Chromium atom cr  
84 Se Selenium atom se  
85 Se- Selenium atom anion se-  
86 Se+ Selenium atom cation se+  
87 Te Tellurium atom te  
88 Te+ Tellurium atom cation te+  
89 HSe Selenium monohydride hse  
90 TeH Telluryl radical teh  
91 H2Se Hydrogen selenide h2se  
92 H2Te Hydrogen Telluride h2te  
93 H3Se+ Hydrogen Selenide, protonated h3se+  
94 Mn Manganese atom mn  
95 I Iodine atom iodine  
96 I- Iodine atom anion iodine-  
97 I+ Iodine atom cation iodine+  
98 HI Hydrogen iodide hi  
99 HI+ Hydrogen iodide cation hi+  
100 H2F+ dihydrogen fluoride cation h2f+  
101 H2I+ Iodonium h2i+  
102 Ne Neon atom ne  
103 Ne- Neon atom anion ne-  
104 Ne+ Neon atom cation ne+  
105 Ar Argon atom ar  
106 Ar- Argon atom anion ar-  
107 Ar+ Argon atom cation ar+  
108 Fe Iron atom fe  
109 Kr+ Krypton cation kr+  
110 HeLi+ Helium Lithium cation heli+  
111 NeH neon hydrogen neh  
112 NeH+ neon hydrogen cation neh+  
113 ArH+ Argon hydride cation arh+  
114 XeH+ Xenon, protonated xeh+  
115 Co Cobalt atom cobalt  
116 Ni Nickel atom ni  
117 NaLi lithium sodium lina  
118 NaLi- lithium sodium anion lina-  
119 NaLi+ lithium sodium cation lina+  
120 LiK Lithium Potassium lik  
121 Na2+ sodium diatomic cation na2+  
122 NaK Sodium Potassium nak  
123 NaK+ Sodium Potassium diatomic cation nak+  
124 K2 Potassium diatomic k2  
125 Cu2 Copper diatomic cu2  
126 LiBe Lithium Beryllium libe  
127 LiMg Lithium magnesium limg  
128 NaBe Sodium Beryllium nabe  
129 NaMg Sodium Magnesium namg  
130 Ca2 Calcium diatomic ca2  
131 NaAl Sodium aluminum naal  
132 BGa Boron Gallium bga  
133 AlGa Aluminum Gallium alga  
134 Ga2 Gallium diatomic ga2  
135 Ga2H6 digallane ga2h6  
136 CaC Calcium monocarbide cac  
137 Ge2 Germanium diatomic ge2  
138 CuCH3 monomethyl copper cuch3  
139 C2H6+ ethane cation c2h6+  
140 GeH3CH3 methyl germane geh3ch3  
141 C2H7+ Ethane, protonated c2h7+  
142 LiN+ Lithium Nitride cation lin+  
143 GaN Gallium mononitride gan  
144 GaP Gallium monophosphide gap  
145 SiN+ silicon mononitride cation sin+  
146 TiN Titanium mononitride tin  
147 AsN Arsenic mononitride asn  
148 AsP Arsenic monophosphide asp  
149 SbN Antimony nitride sbn  
150 As2 Arsenic diatomic as2  
151 HNC hydrogen isocyanide hnc  
152 CNH2+ N-protonated hydrogen isocyanide cnh2+  
153 HCNH+ N-protonated HCN hcnh+  
154 NaO sodium monoxide nao  
155 NaO+ sodium oxide cation nao+  
156 KO Potassium monoxide ko  
157 KO+ Potassium monoxide cation ko+  
158 NaS Sodium sulfide nas  
159 CuO Copper Monoxide cuo  
160 LiSe Lithium monoselenide lise  
161 MgO- magnesium oxide anion mgo-  
162 MgS magnesium sulfide mgs  
163 MgS- magnesium sulfide anion mgs-  
164 CaS Calcium sulfide cas  
165 ZnO zinc monoxide zno  
166 ZnS Zinc sulfide zns  
167 ScO Scandium monoxide sco  
168 GaO Gallium monoxide gao  
169 GaS Gallium monosulfide gas  
170 TiO Titanium monoxide tio  
171 CSe Carbon monoselenide cse  
172 CSe- Carbon monoselenide anion cse-  
173 CSe+ Carbon monoselenide cation cse+  
174 SiSe+ Silicon Monoselenide cation sise+  
175 GeSe Germanium monoselenide gese  
176 VO Vanadium monoxide vo  
177 AsO Arsenic monoxide aso  
178 NSe Nitrogen monoselenide nse  
179 PSe Phosphorus monoselenide pse  
180 AsSe Arsenic monoselenide asse  
181 SeO Selenium monoxide seo  
182 SeS Selenium monosulfide ses  
183 SeS+ selenium monosulfide cation ses+  
184 TeO Tellurium monoxide teo  
185 Se2 Selenium diatomic se2  
186 Se2- selenium diatomic anion se2-  
187 Se2+ selenium diatomic cation se2+  
188 Te2 Tellurium diatomic te2  
189 NaOH sodium hydroxide naoh  
190 KOH Potassium hydroxide koh  
191 CaOH Calcium monohydroxide caoh  
192 HNS Sulfur imide hns  
193 HNS- Sulfur imide anion hns-  
194 H2CSe Selenoformaldehyde h2cse  
195 H2Se2 hydrogen diselenide h2se2  
196 H3O2+ hydrogen peroxide, protonated h3o2+  
197 CH3SeH Methane selenol ch3seh  
198 CH3OH2+ Methanol, protonated ch3oh2+  
199 H2ONH3 Water Ammonia Dimer h2onh3  
200 NaF sodium fluoride naf  
201 NaF- sodium fluoride anion naf-  
202 NaF+ sodium fluoride cation naf+  
203 KF Potassium Fluoride kf  
204 NaCl Sodium Chloride nacl  
205 NaCl- sodium chloride anion nacl-  
206 NaCl+ sodium chloride cation nacl+  
207 KCl Potassium Chloride kcl  
208 CuF Copper monofluoride cuf  
209 CuCl Copper monochloride cucl  
210 NaBr- sodium bromide anion nabr-  
211 NaBr+ sodium bromide cation nabr+  
212 KBr Potassium Bromide kbr  
213 NaI Sodium Iodide nai  
214 KI Potassium Iodide ki  
215 CaF Calcium monofluoride caf  
216 CaCl calcium monochloride cacl  
217 TiCl Titanium Monochloride ticl  
218 ZnF- Zinc monofluoride anion znf-  
219 ZnF+ Zinc monofluoride cation znf+  
220 CaBr Calcium monobromide cabr  
221 ScF Scandium monofluoride scf  
222 GaF Gallium monofluoride gaf  
223 GaF+ Gallium monofluoride cation gaf+  
224 GaCl Gallium monochloride gacl  
225 GaCl+ Gallium monochloride cation gacl+  
226 AlI Aluminum monoiodide ali  
227 CF- carbon monofluoride anion cf-  
228 SiCl- silicon monochloride anion sicl-  
229 AsF Arsenic monofluoride asf  
230 AsCl Arsenic monochloride ascl  
231 SbF Antimony monofluoride sbf  
232 SbCl Antimony monochloride sbcl  
233 SeF Selenium monofluoride sef  
234 SeCl Selenium monochloride secl  
235 SeBr Selenium monobromide sebr  
236 ClF- clorine monofluoride anion clf-  
237 IF Iodine monofluoride if  
238 ICl Iodine monochloride icl  
239 IBr Iodine monobromide ibr  
240 CHBr bromomethylene chbr  
241 HOI Hypoiodous acid hoi  
242 FHF Hydrogen difluoride fhf  
243 FHF- Hydrogen difluoride anion fhf-  
244 CH3Cl+ Methyl chloride cation ch3cl+  
245 CH3I methyl iodide ch3i  
246 SiH3I Silyl Iodide sih3i  
247 LiNe+ Lithium Neon cation line+  
248 Ne2 Neon diatomic ne2  
249 Ne2+ Neon diatomic cation ne2+  
250 Ar2+ Argon diatomic cation ar2+  
251 C3H5+ Allyl cation allyl+  
252 NaCN Sodium Cyanide nacn  
253 CuCN Copper cyanide cucn  
254 N3- azide anion n3-  
255 HCNN diazomethyl radical hcnn  
256 CH2N2 diazirine ch2n2  
257 CH3CN+ Acetonitrile cation ch3cn+  
258 NHCHNH2 aminomethanimine cn2h4  
259 NH2BHNH2 diaminoborane nh2bhnh2  
260 NH2CH2NH3+ diaminoethane, protonated pdam  
261 Li2O+ dilithium oxide cation li2o+  
262 SCN- thiocyanide anion scn-  
263 BO2- Boron dioxide anion bo2-  
264 CO2- Carbon dioxide anion co2-  
265 TiO2 Titanium dioxide tio2  
266 SCSe Carbon sulfide selenide scse  
267 CSe2 Carbon diselenide cse2  
268 SCTe Carbon sulfide Telluride scte  
269 AsO2 Aresenic dioxide aso2  
270 S3- Sulfur trimer anion s3-  
271 SeO2 Selenium dioxide seo2  
272 SeO2+ Selenium dioxide cation seo2+  
273 TeO2 Tellurium Dioxide teo2  
274 CS2H+ Carbon disulfide, protonated cs2h+  
275 HNNO nitrosoazane hnno  
276 Mg(OH)2 Magnesium dihydroxide h2mgo2  
277 NaOCH3 Sodium methoxide naoch3  
278 CH2CHO Vinyloxy radical ch2cho  
279 CH3CO- Acetyl anion ch3co-  
280 CH2OOH CH2OOH radical ch2ooh  
281 NH3CHO+ Formamide, N-Protonated nh3cho+  
282 H2OH2CO water formaldehyde dimer h2oh2co  
283 CH2CH2OH 2-hydroxy ethyl radical ch2ch2oh  
284 CH3CH2O Ethoxy radical ethoxy  
285 CH3OCH2 methoxymethyl radical ch3och2  
286 CH3SeCH3 dimethylselenide dmse  
287 CH3OHH2O methanol water dimer ch3ohh2o  
288 H2OCH3OH water methanol dimer h2och3oh  
289 CuF2 Copper difluoride cuf2  
290 MgCl2 Magnesium dichloride mgcl2  
291 CaCl2 Calcium Chloride cacl2  
292 CaBr2 Calcium dibromide cabr2  
293 CaF2 Calcium difluoride caf2  
294 BrNO Nitrosyl bromide brno  
295 INO Nitrosyl iodide ino  
296 CCl2- dichloromethylene anion ccl2-  
297 OBrO Bromine dioxide radical obro  
298 SeF2 Selenium difluoride sef2  
299 BrOCl Bromine hypochlorite brocl  
300 SeCl2 Selenium Dichloride secl2  
301 BrOBr Bromine oxide brobr  
302 I3- triiodide i3-  
303 COHCl Formyl chloride cohcl  
304 COHBr Formyl bromide cohbr  
305 HOClO Chlorous acid hoclo  
306 CH2FCl fluorochloromethane ch2fcl  
307 CH2BrI bromoiodomethane ch2bri  
308 CH2CHF+ fluoroethene cation ch2chf+  
309 CH3OCl methyl hypochlorite ch3ocl  
310 CH3SiFH2 fluoromethylsilane ch3sifh2  
311 KrF2 Krypton difluoride krf2  
312 XeF2 Xenon difluoride xef2  
313 B(CH3)3 trimethylborane bme3  
314 SiH(CH3)3 trimethylsilane trimsi  
315 CH5N3 Guanidine guanidine  
316 CH6N3+ guanidinium ch6n3+  
317 C3H7N Azetidine azet  
318 As(CH3)3 trimethyl arsine tmas  
319 Li2O2 dilithium dioxide li2o2  
320 Na2O2 disodium dioxide na2o2  
321 K2O2 dipotassium dioxide k2o2  
322 CO3-- carbonate co3--  
323 SeO3 selenium trioxide seo3  
324 TeO3 Tellurium trioxide teo3  
325 HSO3 Hydroxysulfonyl radical hso3  
326 C2H2CO cyclopropenone c2h2co  
327 HCCCHO 2-propynal hcccho  
328 C2H2O2+ Ethanedial cation c2h2o2+  
329 H2CO3 Carbonic acid h2co3  
330 H2CS3 thiocarbonic acid h2cs3  
331 H2NO3+ Nitric Acid, Protonated h2no3+  
332 C2H3NO Nitrosoethylene c2h3no  
333 CH3COO- acetate anion ch3coo-  
334 H3CO3+ carbonic acid, protonated h3co3+  
335 C3H4O 2-Propyn-1-ol c107197  
336 C3H4O Methylketene c6004440  
337 NH2CONH2+ Urea cation urea+  
338 C2H4O2 1,3-dioxetane c2h4o2  
339 CH3COOH Acetic acid ch3cooh  
340 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
341 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
342 HCOOHH2O Formic acid water dimer hcoohh2o  
343 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
344 C2H5OO ethylperoxy radical c2h5oo  
345 CH3COHCH3+ acetone, protonated acetoneh+  
346 H2OCH3OCH3 water dimethylether dimer h2och3och3  
347 Na2F2 Sodium Fluoride Dimer na2f2  
348 Na2Cl2 Disodium dichloride na2cl2  
349 C2Cl2 dichloroacetylene c2cl2  
350 BrONO Bromine nitrite brono  
351 COFCl Carbonic chloride fluoride cofcl  
352 COBr2 Carbonic dibromide cobr2  
353 ScF3 Scandium trifluoride ScF3  
354 GaF3 Gallium trifluoride gaf3  
355 GaCl3 Gallium trichloride gacl3  
356 AlBr3 Aluminum Bromide albr3  
357 ClO3 Chlorine trioxide clo3  
358 ClO3- chlorate anion clo3-  
359 BrO3- Bromate anion bro3-  
360 FOOF Perfluoroperoxide foof  
361 SeOCl2 selenium oxychloride seocl2  
362 AsF3 Arsenic trifluoride asf3  
363 SbF3 Antimony Trifluoride sbf3  
364 AsCl3 Arsenous trichloride ascl3  
365 SbCl3 Antimony Trichloride sbcl3  
366 AsBr3 Arsenic tribromide asbr3  
367 BrF3 Bromine trifluoride brf3  
368 IF3 iodone trifluoride if3  
369 CHF2I difluoroiodomethane chf2i  
370 CHCl2I dichloroiodomethane chcl2i  
371 CHClBr2 Methane, dibromochloro- chclbr2  
372 CHBr3 bromoform chbr3  
373 CHI3 Iodoform chi3  
374 C2H2Br2 1,1-dibromoethene c2h2br2  
375 CH2FCHO Fluoroacetaldehyde ch2fcho  
376 CH2ClCHO chloroacetaldehyde ch2clcho  
377 CH2CFCH3 2-fluoropropene 2fpro  
378 CH3CH2CH2Br n-propyl bromide prbr  
379 CH3CHBrCH3 i-propyl bromide iprbr  
380 C3H9O+ trimethyl oxonium cation c3h9o+  
381 C5H7 1,3-pentadienyl radical pdyl  
382 C5H7 cyclopentenyl radical cpyl  
383 CH3CCCH2CH3 2-Pentyne 2pentyne  
384 Si(CH3)4 tetramethylsilane tms  
385 C2H3N3 1H-1,2,4-Triazole c288880  
386 C4H5N 2H-pyrrole pyrrole2  
387 C4H5N 3H-pyrrole pyrrole3  
388 CH2CHCH2CN Allylcyanide ch2chch2cn  
389 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
390 CaCO3 Calcium Carbonate caco3  
391 PO4--- phosphate po4---  
392 SO4-- sulfate so4--  
393 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
394 C3H2O2 Propiolic acid c3h2o2  
395 CHOCOOH oxo acetic acid oaa  
396 H2SeO4 Selenic acid h2seo4  
397 CH3C(O)OO acetyl peroxy radical ch3coo2  
398 H3PO4 Phosphoric Acid h3po4  
399 C4H4O+ Furan cation furan+  
400 C2H4O3 trioxolane124 triox  
401 C4H6O cis-2-butenal butenal2c  
402 C4H6O Furan, 2,5-dihydro- furan25h  
403 C4H8O Furan, tetrahydro- thf  
404 C4H10O+ 1-Butanol cation butanol1+  
405 ClONO2 Chlorine nitrate clono2  
406 TiCl4 Titanium tetrachloride ticl4  
407 ClO4- perchlorate anion clo4-  
408 BF4- tetrafluoroboron anion bf4-  
409 SO2F2 Sulfuryl fluoride so2f2  
410 TiF4 Titanium tetrafluoride tif4  
411 CCl4+ Carbon tetrachloride cation ccl4+  
412 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
413 CF3I trifluoroiodomethane cf3i  
414 CBrCl3 Methane, bromotrichloro- cbrcl3  
415 CBr2F2 Methane, dibromodifluoro- cbr2f2  
416 GeCl4 Germanium Tetrachloride gecl4  
417 CFClBrI fluorochlorobromoiodomethane cfclbri  
418 CF2I2 difluorodiiodomethane cf2i2  
419 CBr3I tribromoiododmethane cbr3i  
420 SiI4 silicon tetraiodide sii4  
421 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
422 HClO4 perchloric acid hclo4  
423 CHClCCHCl 1,3-dichloroallene chclcchcl  
424 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
425 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
426 NH3BCl3 Amminetrichloroboron nh3bcl3  
427 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
428 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
429 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
430 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
431 C4H9F 1-fluorobutane butaf1  
432 CH3CHFCH2CH3 2-fluorobutane butaf2  
433 XeF4 Xenon tetrafluoride xef4  
434 C6H6 3,4-Dimethylenecyclobutene cb34m  
435 C6H6+ Benzene cation c6h6+  
436 C6H8 1,3-Cyclohexadiene cyhexadiene13  
437 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
438 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
439 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
440 C6H12 2,3-dimethyl-but-2-ene tmeet  
441 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
442 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
443 C5H5N E-2,4-pentadienenitrile bdcn  
444 C6H10 Bicyclo[3.1.0]hexane c285585  
445 Li2CO3 Lithium Carbonate li2co3  
446 Na2CO3 Sodium Carbonate na2co3  
447 C4H4O2 2(5H)-Furanone furanone  
448 C2H4O4 Formic acid dimer fadimer  
449 C4H6O2 Crotonic Acid crot  
450 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
451 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
452 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
453 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
454 HCONH2CN2H4 formamide aminomethanimine dimer d13  
455 C3H7ONO Propyl nitrite prono  
456 C5H12S 2-Butanethiol, 2-methyl- c1679090  
457 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
458 C2F4+ Tetrafluoroethylene cation c2f4+  
459 C2FCl3 fluorotrichloroethene c2fcl3  
460 AsF5 Arsenic pentafluoride asf5  
461 SbCl5 Antimony pentachloride sbcl5  
462 CF3CHO trifluoroacetaldehyde cf3cho  
463 CCl3CHO trichloroacetaldehyde ccl3cho  
464 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
465 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
466 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
467 C7H8 cycloheptatriene cht  
468 C7H8 Quadricyclane qucy  
469 C6H7N 2-Methylpyridine mp  
470 N2O5 Dinitrogen pentoxide n2o5  
471 C4H2O3 Maleic Anhydride malan  
472 C5H5NO 2(1H)-Pyridinone c72762006  
473 C5H5NO 2(3H)-Pyridinone c9000048  
474 C5H5NO 2(5H)-Pyridinone c9000037  
475 C5H5NO 2-Pyridinol c109104  
476 C5H5NO 3(2H)-Pyridinone c9000004  
477 C5H5NO 3(4H)-Pyridinone c9000026  
478 C5H5NO 3(6H)-Pyridinone c9000015  
479 C5H5NO 3-Pyridinol c109002  
480 C5H5NO 4(1H)-Pryidinone c9000060  
481 C5H5NO 4(3H)-Pryidinone c9000059  
482 C5H5NO 4-Pyridinol c626642  
483 C6H6O 2,4-Cyclohexadienone c24599573  
484 C6H5SH Benzenethiol phsh  
485 C4H8O2S Sulfolane sulfolane  
486 CH(C2H3)3 trivinyl methane tvm  
487 C6H12O hexanal c6h12o  
488 CF3COCl trifluoroacetyl chloride cf3cocl  
489 SeF6 Selenium hexafluoride sef6  
490 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
491 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
492 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
493 CCl3CHCl2 pentachloroethane ccl3chcl2  
494 CH3C6H4CH3 meta-xylene mxylene  
495 CH3C6H4CH3 paraxylene pxylene  
496 C4O4-- squarate dianion c4o4--  
497 C6H4O2 parabenzoquinone pbq  
498 C4H4N2O2 Uracil uracil  
499 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
500 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
501 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
502 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
503 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
504 IF7 Iodine heptafluoride if7  
505 C6H4F2 metadifluorobenzene mdfb  
506 C5H4N4 purine purine  
507 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
508 C4F6 perfluorobutadiene c4f6  
509 Fe(CO)5 Iron pentacarbonyl ipc  
510 Fe(C5H5)2 ferrocene fecp2  
511 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
512 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
513 C12H8 Acenaphthylene acenaph  
514 C14H10 Phenanthrene phenanthrene  
515 C16H10 Pyrene pyrene  
516 C18H12 Tetracene tetracene