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Release 22May 2022
NIST Standard Reference Database 101
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III.F.1. (I.A.4.)

List of which calculations are completed at QCISD /Def2TZVPP

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count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 He Helium atom 1SKh
3 He Helium atom   
4 He+ Helium atom cation 2SKh
5 HeH+ Helium hydride cation 1ΣC∞v
6 He2+ helium diatomic cation 2ΣuD∞h
7 K Potassium atom 2SKh
8 KH Potassium hydride 1ΣC∞v
9 MgH magnesium monohydride 2ΣC∞v
10 ZnH+ Zinc, protonated   
11 BeH2+ Beryllium dihydride cation   
12 Al- Aluminum atom anion 3PKh
13 Al+ Aluminum atom cation 1SKh
14 Ga Gallium atom 2P 
15 Ga- Gallium atom anion 3POh
16 Ga+ Gallium atom cation 1S 
17 GaH Gallium monohydride 1ΣC∞v
18 GaH+ Gallium monohydride cation 2ΣC∞v
19 BH3+ boron trihydride cation 2B2C2v
20 BH3+ boron trihydride cation  C2v
21 AlH3- aluminum trihydride anion  C3v
22 BH4- borohydride anion 1A1Td
23 C Carbon atom 3P0Kh
24 Si- Silicon atom anion 4SKh
25 Ge Germanium atom 3PKh
26 Ge- Germanium anion 4SKh
27 Ge+ Germanium cation 2PKh
28 Sn Tin atom   
29 Sn+ Tin cation   
30 CH Methylidyne 2Π1/2C∞v
31 SiH Silylidyne 2ΠC∞v
32 GeH germylidene 2ΠC∞v
33 CH2- methylene anion 2B1C2v
34 GeH2 germylene 1A1C2v
35 SiH3 Silyl radical 2A1C3v
36 SiH3+ Silyl cation 1A1'D3h
37 GeH3 Germyl radical 2A1C3v
38 GeH3+ germyl cation 1A1'D3h
39 SiH2D2 silane-d2   
40 GeH4 Germane 1A1Td
41 SnH4 Stannane   
42 SiH5+ Silane, protonated   
43 N Nitrogen atom 4SKh
44 P Phosphorus atom 4SKh
45 As Arsenic atomic 4SKh
46 As- Arsenic anion 3PKh
47 As+ Arsenic cation 3PKh
48 Sb Antimony atom   
49 PH phosphorus monohydride 3Σ-C∞v
50 AsH Arsenic monohydride 3ΣC∞v
51 SbH Antimony monohydride   
52 NH2 Amino radical 2B1C2v
53 NH2+ Amino cation 3B1C2v
54 NH2+ Amino cation 1A1C2v
55 PH3 Phosphine 1A1C3v
56 PH3+ Phosphine cation 2A1C3v
57 AsH3 Arsine 1A1C3v
58 AsH3+ Arsine cation 2A1C3v
59 SbH3 Stibine   
60 AsH4+ Arsonium   
61 NH4 Ammonium radical   
62 PH4 Phosphoranyl radical   
63 O Oxygen atom 3SKh
64 S Sulfur atom   
65 Se Selenium atom 3PKh
66 Se- Selenium atom anion 2PKh
67 Se+ Selenium atom cation 4SKh
68 Te Tellurium atom   
69 Te+ Tellurium atom cation   
70 OH Hydroxyl radical 2ΠC∞v
71 OH+ hydoxyl cation 3ΣC∞v
72 HS- mercapto anion 1ΣC∞v
73 HS+ sulfur monohydride cation 3ΣC∞v
74 HSe Selenium monohydride 2ΠC∞v
75 HSe- selenium monohydride anion 1ΣC∞v
76 HSe+ selenium monohydride cation 3ΣC∞v
77 TeH Telluryl radical   
78 H2O Water 1A1C2v
79 H2O- water anion 2A1C2v
80 H2O- water anion 2A'Cs
81 H2O+ water cation 2B1C2v
82 HDO Water-d1 1A1C2v
83 H2Se Hydrogen selenide 1A1C2v
84 H2Se+ Hydrogen selenide cation 2B1C2v
85 H2Te Hydrogen Telluride   
86 H3S+ Sulfonium cation 1A1C3v
87 H3Se+ Hydrogen Selenide, protonated 1A1C3v
88 F Fluorine atom 2PKh
89 Cl Chlorine atom 2PKh
90 Br Bromine atom 2PKh
91 Br- Bromine atom anion 1SKh
92 Br+ Bromine atom cation 3PKh
93 I Iodine atom 2PKh
94 I- Iodine atom anion 1SKh
95 I+ Iodine atom cation 3PKh
96 HF Hydrogen fluoride 1ΣC∞v
97 HF- hydrogen fluoride anion 2ΣC∞v
98 HF+ hydrogen fluoride cation 2ΠC∞v
99 HCl Hydrogen chloride 1ΣC∞v
100 HCl- hydrogen chloride anion 2ΣC∞v
101 HCl+ hydrogen chloride cation 2ΠC∞v
102 HBr hydrogen bromide 1ΣC∞v
103 HBr- hydrogen bromide anion 2ΣC∞v
104 HBr+ hydrogen bromide cation 2ΠC∞v
105 HI Hydrogen iodide 1ΣC∞v
106 HI+ Hydrogen iodide cation   
107 H2Cl+ dihydrogen monochloride cation 1A1C2v
108 H2Br+ protonated hydrogen bromide 2A1C2v
109 H2I+ Iodonium   
110 Ne Neon atom   
111 Kr Krypton atom 1SKh
112 Kr+ Krypton cation 2PKh
113 Xe Xenon atom 1SKh
114 HeLi+ Helium Lithium cation   
115 ArH+ Argon hydride cation 1ΣC∞v
116 KrH+ Protonated Krypton 1ΣC∞v
117 XeH+ Xenon, protonated 1ΣC∞v
118 NaLi lithium sodium 1ΣC∞v
119 Na2 Sodium diatomic 1ΣgD∞h
120 Na2- sodium diatomic anion 2ΣuD∞h
121 LiAl Lithium Aluminum   
122 HBBH Diborane(2) 3ΣGD∞h
123 B2H4 Diborane(4) D2d 1A1D2d
124 B2H6 Diborane 1AgD2h
125 B2H6+ Diborane cation   
126 CaC Calcium monocarbide   
127 GeC Germanium monocarbide 1ΣC∞v
128 SiGe Silicon Germanium   
129 C2H- Ethynyl anion 1ΣC∞v
130 C2H2+ acetylene cation 2ΠuD∞h
131 C2H2+ acetylene cation   
132 H2CC- vinylidene anion   
133 HCCH- acetylene anion   
134 HCCH- acetylene anion   
135 Si2H2 disilyne   
136 Si2H2 disilyne   
137 Si2H2 disilyne   
138 Si2H2 disilyne   
139 CH3Li methyl lithium 1A1C3v
140 C2H3 vinyl 2A'Cs
141 C2H3+ vinyl cation 1A1C2V bridging H
142 C2H3+ vinyl cation 1A1C2V HCCH2
143 Si2H4 Disilene   
144 Si2H4 Disilene   
145 Si2H4 Disilene   
146 C2H5 Ethyl radical 2A'Cs
147 Si2H6 disilane 1EuD3d
148 LiN Lithium Nitride 3ΣC∞v
149 LiP Lithium monophosphide   
150 LiP Lithium monophosphide   
151 MgN Magnesium Nitride   
152 MgN Magnesium Nitride   
153 GaAs Gallium arsenide 3Π 
154 GaAs Gallium arsenide 1Σ 
155 CN Cyano radical 2ΣC∞v
156 SiP Silicon monophosphide 2ΠC∞v
157 N2 Nitrogen diatomic   
158 PN Phosphorus mononitride 1ΣC∞v
159 HCN Hydrogen cyanide 1ΣC∞v
160 HCN+ hydrogen cyanide cation 2ΠC∞v
161 HNC+ hydrogen isocyanide cation   
162 HCP+ Phosphaethyne cation   
163 NNH+ Dinitrogen monohydride cation 1ΣC∞v
164 LiNH2 lithium amide   
165 HBNH Boranimine 1ΣC∞v
166 H2NN Isodiazene   
167 CH2NH Methanimine 1A'Cs
168 CH2NH+ Methanimine cation   
169 CHNH2 aminomethylene   
170 CHNH2+ Aminocarbene cation   
171 BH2NH2 Boranamine   
172 CH3NH2 methyl amine 1A'Cs
173 SiH3NH2 Silane, amino   
174 BH3PH3 borane phosphine   
175 CH3NH3 methyl ammonium radical 2A1C3v
176 N2H7+ ammonia ammonium dimer   
177 LiSe Lithium monoselenide   
178 CaO Calcium monoxide 1ΣC∞v
179 CaS Calcium sulfide 1ΣC∞v
180 BO boron monoxide 2ΣC∞v
181 GaO Gallium monoxide 2ΣC∞v
182 GaS Gallium monosulfide   
183 CO+ carbon monoxide cation 2ΣC∞v
184 SiO Silicon monoxide 1ΣC∞v
185 SiS silicon monosulfide 1ΣC∞v
186 CSe Carbon monoselenide 1ΣC∞v
187 GeO Germanium monoxide 1ΣC∞v
188 SiSe Silicon Monoselenide   
189 SiSe+ Silicon Monoselenide cation   
190 GeSe Germanium monoselenide   
191 NO Nitric oxide 2ΠC∞v
192 NO- nitric oxide anion 3ΣC∞v
193 NO+ nitric oxide cation 1ΣC∞v
194 PS phosphorus sulfide 2ΣC∞v
195 O2-- dioxygen dianion   
196 SO Sulfur monoxide 3ΣC∞v
197 SO Sulfur monoxide 1ΣC∞v
198 SO+ sulfur monoxide cation 2ΠC∞v
199 S2 Sulfur diatomic 3ΣgD∞h
200 SeO Selenium monoxide 3ΣC∞v
201 TeO Tellurium monoxide   
202 Se2 Selenium diatomic 3ΣgD∞h
203 Te2 Tellurium diatomic   
204 LiOH lithium hydroxide 1ΣC∞v
205 KOH Potassium hydroxide 1ΣC∞v
206 BeOH beryllium monohydroxide 2A'Cs
207 HBO Boron hydride oxide 1ΣC∞v
208 HBS hydrogen boron sulfide 1ΣC∞v
209 COH Hydroxymethylidyne   
210 HCO Formyl radical 2A'Cs
211 HCO- formyl anion 1A'Cs
212 HCO+ Formyl cation 1ΣC∞v
213 HNO Nitrosyl hydride 1A'Cs
214 HNO+ Nitrosyl hydride cation 2A'Cs
215 HSO+ Sulfur Monoxide, S-protonated   
216 SOH Sulfur Hydroxide   
217 SOH+ Sulfur Monoxide, protonated   
218 H2CO Formaldehyde 1A1C2v
219 H2CO- formaldehyde anion 2A'Cs
220 H2CO- formaldehyde anion   
221 H2CO+ formaldehyde cation 2B2C2v
222 H2CS Thioformaldehyde 1A1C2v
223 H2CS- thioformaldehyde anion   
224 H2CS- thioformaldehyde anion   
225 H2CSe Selenoformaldehyde   
226 H2O2 Hydrogen peroxide 1AC2
227 H2O2 Hydrogen peroxide 1AgC2h
228 H2OO water oxide   
229 HOSH hydrogen thioperoxide   
230 H2Se2 hydrogen diselenide   
231 NH2OH hydroxylamine 1A'Cs
232 NH2OH+ Hydroxylamine cation   
233 NH2SH Thiohydroxylamine   
234 NH2SH Thiohydroxylamine   
235 NH3S sulfidoazane   
236 CH3OH Methyl alcohol 1A'Cs
237 CH3OH+ Methyl alcohol cation 2A"Cs
238 SiH3OH silanol   
239 NH2OH2+ protonated hydroxylamine   
240 NH3OH+ N-protonated hydroxylamine   
241 H5O2+ Dihydroxonium ion 1AC2
242 LiF lithium fluoride 1ΣC∞v
243 LiCl lithium chloride 1ΣC∞v
244 NaF+ sodium fluoride cation 2ΣC∞v
245 LiBr Lithium Bromide 1ΣC∞v
246 LiI Lithium Iodide   
247 NaI Sodium Iodide   
248 LiF+ lithium fluoride cation 2ΠC∞v
249 CaBr Calcium monobromide   
250 BF Boron monofluoride 1ΣC∞v
251 AlF Aluminum monofluoride 1Σ+C∞v
252 GaF Gallium monofluoride 1ΣC∞v
253 AlBr Aluminum monobromide   
254 GaCl Gallium monochloride 1ΣGC∞v
255 AlI Aluminum monoiodide   
256 GaBr Gallium monobromide   
257 CF Fluoromethylidyne 2ΠC∞v
258 SiCl Clorosilylidyne 2ΠC∞v
259 CBr Carbon monobromide 2ΠC∞v
260 GeF Germanium monofluoride 2ΠC∞v
261 GeCl Germanium monochloride 2ΠC∞v
262 GeCl+ Germanium monochloride cation   
263 SiBr Silicon monobromide 2ΠC∞v
264 SiBr+ Silicon monobromide cation   
265 NCl nitrogen monochloride 3ΣC∞v
266 PBr Phosphorus monobromide   
267 ClO Monochlorine monoxide 2ΠC∞v
268 ClO+ chlorine monoxide cation 3ΣC∞v
269 SF Monosulfur monofluoride 2ΠC∞v
270 SF+ sulfur monofluoride cation 3ΣC∞v
271 SCl+ sulfur monochloride cation 3ΣgC∞v
272 BrO Bromine monoxide 2ΠC∞v
273 BrO+ Bromine monoxide cation   
274 SBr Sulfur monobromide radical   
275 SBr+ Sulfur monobromide cation   
276 IO Iodine monoxide   
277 SeBr Selenium monobromide   
278 BrCl Bromine monochloride 1ΣC∞v
279 F2 Fluorine diatomic 1ΣgD∞h
280 F2+ flourine diatomic cation 2ΠgD∞h
281 ClF Chlorine monofluoride 1Σ+C∞v
282 ClF+ clorine monofluoride cation 2ΠC∞v
283 Cl2+ chlorine diatomic cation 2ΠgD∞h
284 BrF Bromine monofluoride 1ΣC∞v
285 IF Iodine monofluoride 1ΣC∞v
286 Br2 Bromine diatomic 1ΣgD∞h
287 Br2- bromine diatomic anion 2ΣuD∞h
288 Br2+ bromine diatomic cation 2ΠgD∞h
289 ICl Iodine monochloride 1ΣC∞v
290 IBr Iodine monobromide 1ΣC∞v
291 I2 Iodine diatomic 1ΣgD∞h
292 I2+ Iodine diatomic cation 2ΠgD∞v
293 HCF Fluoromethylene 1A'Cs
294 HCF Fluoromethylene 3A"Cs
295 HSiF fluorosilylene   
296 HSiCl Chlorosilylene   
297 HSiBr monobromosilylene   
298 HOF Hypofluorous acid 1A'Cs
299 HOCl hypochlorous acid 1A'Cs
300 HOCl+ hypochlorous acid cation   
301 HOI Hypoiodous acid   
302 F2H+ Fluorine, protonated 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 radical 2ACs
308 CH2F+ fluoromethyl cation   
309 CH2Cl+ chloromethyl cation   
310 CH2Cl chloromethyl radical 2A'Cs
311 CH2Cl chloromethyl radical 2B1C2v
312 NH2Cl chloramine 1A'Cs
313 CH3F+ methyl fluoride cation   
314 CH3Cl Methyl chloride 1A1C3v
315 CH3Cl+ Methyl chloride cation   
316 SiH3F monofluorosilane 1A1C3v
317 SiH3Cl chlorosilane 1A1C1
318 CH3Br methyl bromide 1A1C3v
319 GeH3F monofluorogermane   
320 GeH3Cl monochlorogermane   
321 CH3I methyl iodide 1A1C3v
322 SiH3I Silyl Iodide   
323 NH3Cl+ protonated monochloroammonia   
324 CH3ClH+ methyl chloride, protonated   
325 NH4Cl Ammonium chloride   
326 LiNe+ Lithium Neon cation   
327 Ar2 Argon diatomic 1SgD∞h
328 C3 carbon trimer 1ΣgD∞h
329 C3 carbon trimer 1A1C2v
330 SiC2 Silicon dicarbide   
331 C3H4 cyclopropene 1A1C2v
332 CH2CCH2 allene 1A1D2d
333 CH3CCH propyne 1A'C3v
334 CH2CHCH3 Propene 1A'Cs
335 C3H7 n-Propyl radical 2A"C1
336 CH3CHCH3 Isopropyl radical 2AC2
337 C3H8 Propane 1A1C2v
338 Si3H8 trisilane   
339 ZnCN Zinc monocyanide 2ΣC∞v
340 ZnNC Zinc isocyanide 2ΣC∞v
341 AlCN Aluminum monocyanide   
342 AlNC Aluminum isocyanide   
343 CNN Diazocarbene   
344 HN3 hydrogen azide 1A'Cs
345 HN3+ Hydrazoic acid cation   
346 HNCNH diiminomethane 1AC2
347 HNNNH+ 1,2-Triazadienium   
348 NH2NN+ hydrazoic acid, protonated   
349 CH3CN Acetonitrile 1A1C3v
350 CH3CN- acetonitrile anion 2EC3v
351 CH3CN- acetonitrile anion 2A'Cs
352 CHNCH2 2H-Azirine   
353 CHNHCH 1H-Azirine   
354 H2CCNH Ethenimine   
355 H2CNCH methyleneaminomethylene   
356 HCCNH2 Ethynamine   
357 HCNCH2+ 2H-Azirine cation   
358 NH2CNH+ cyanamide, cn protonated   
359 NH3CN+ cyanamide, amine protonated   
360 C2H6N+ aziridine, protonated 1A1C2v
361 CH3CH2NH2 Ethylamine   
362 Na2S Sodium sulfide   
363 Na2S Sodium sulfide   
364 LiO2 Lithium dioxide   
365 NaO2 Sodium superoxide   
366 NCO isocyanato radical 2ΠC∞v
367 N2O Nitrous oxide 1ΣC∞v
368 OCS Carbonyl sulfide 1ΣC∞v
369 CS2 Carbon disulfide 1ΣgD∞h
370 GeO2 Germanium dioxide 1ΣgD∞h
371 OCSe Carbonyl selenide 1ΣC∞v
372 SCSe Carbon sulfide selenide   
373 SCTe Carbon sulfide Telluride   
374 NSO sulfinyl amidogen   
375 SNO Nitrogen oxide sulfide   
376 SO2 Sulfur dioxide 1A1C2v
377 SSO Disulfur monoxide 1A'Cs
378 S3 Sulfur trimer 1A1C2v
379 S3 Sulfur trimer   
380 SeO2 Selenium dioxide 1A1C2v
381 TeO2 Tellurium Dioxide   
382 HCCO ketenyl radical 2ΠC∞v
383 HCCO ketenyl radical 2A"Cs
384 HCNO fulminic acid 1ΣC∞v
385 HNCS Isothiocyanic acid   
386 HSCN thiocyanic acid 1A'Cs
387 HOCO Hydrocarboxyl radical 1A'cis
388 HOCO Hydrocarboxyl radical 1A'trans
389 O3H+ protonated ozone 1A'Cs
390 O3H+ protonated ozone   
391 C2H2O Oxirene 1A1C2v
392 CH2CO Ketene 1A1C2v
393 CH2CS Thioketene   
394 Be(OH)2 Beryllium hydroxide   
395 Be(OH)2 Beryllium hydroxide   
396 HCOOH Formic acid   
397 BH3CO Borane carbonyl 1A1C3v
398 CH2COH+ ketene, protonated   
399 HOCHNH hydroxymethylimine 1A'CS H all up
400 CHSNH2 thioformamide   
401 NHCHSH Methanimidothioic acid   
402 C2H4O Ethylene oxide 1A1C2v
403 C2H4O+ ethylene oxide cation   
404 CH3CHO Acetaldehyde 1A'Cs
405 CH3CHO+ acetaldehyde cation   
406 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
407 C2H4S Thiirane 1A1C2v
408 CH2CHSH Ethenethiol   
409 CH3CHS Thioacetaldehyde 1A'C1
410 NH2CHOH+ Formamide, O-protonated   
411 CH3SSH Hydrogen methyl disulfide   
412 HSCH2SH Methanedithiol   
413 C2H4OH+ ethylene oxide, protonated 1A'Cs
414 NH2CH2OH aminomethanol   
415 CH3CH2SH ethanethiol 1A'Cs
416 CH3CH2SH ethanethiol 1AC1
417 CH3SCH3 Dimethyl sulfide 1A1C2v
418 CH3SCH3+ dimethyl sulfide cation   
419 BrCN Cyanogen bromide 1ΣC∞v
420 ICN Cyanogen iodide 1ΣC∞v
421 FBO Boron monofluoride monoxide   
422 BeBr2 Beryllium bromide   
423 CaBr2 Calcium dibromide   
424 FNO Nitrosyl fluoride 1A'Cs
425 ClNO Nitrosyl chloride 1A'Cs
426 FSN Thiazyl fluoride 1A'Cs
427 OPCl Phosphorus oxychloride   
428 INO Nitrosyl iodide 1A'Cs
429 CF2 Difluoromethylene 1A1D∞h
430 SiF2 Silicon difluoride 1A1C2v
431 GeCl2 Germanium dichloride 1A1C2v
432 FOO+ Fluorine dioxide cation   
433 OClO Chlorine dioxide 2B1D∞h
434 OClO- Chlorine dioxide anion 1A'Cs
435 BrOO Bromine dioxide   
436 OBrO Bromine dioxide radical 2B1C2v
437 PF2 Phosphorus difluoride   
438 PF2+ Phosphorus difluoride cation   
439 SF2 sulfur difluoride 1A1C2v
440 SeF2 Selenium difluoride   
441 SeCl2 Selenium Dichloride   
442 SBr2 Sulfur dibromide   
443 SeBr2 Selenium dibromide   
444 Br3- tribromide anion   
445 I3- triiodide   
446 SFCl Sulfur chloride fluoride   
447 HCCF Fluoroacetylene 1ΣC∞v
448 CHF2 difluoromethyl radical 2ACs
449 CHF2+ difluoromethyl cation   
450 CHFCl Chlorofluoromethyl radical   
451 CHFCl+ Chlorofluoromethyl cation   
452 CHCl2+ dichloromethyl cation   
453 CHBr2 dibromomethyl radical   
454 NHF2 difluoramine   
455 NHCl2 dichloroamine   
456 CH2F2 Methane, difluoro- 1A1C2v
457 SiH2F2 difluorosilane   
458 CH2Cl2 Methylene chloride 1A1C2v
459 CH2BrCl Methane, bromochloro- 1A'Cs
460 CH2FI fluoroiodomethane   
461 CH2Br2 dibromomethane 1A1C2v
462 CH2ClI chloroiodomethane   
463 CH2BrI bromoiodomethane   
464 CH2I2 Diiodomethane   
465 CH3MgBr Methyl Magnesium Bromide   
466 CH2CHF Ethene, fluoro- 1A'Cs
467 C2H3I Vinyl iodide   
468 CH2FOH fluoromethanol   
469 C2H5Br Ethyl bromide 1A'Cs
470 C2H5I Ethyl iodide   
471 XeF2 Xenon difluoride   
472 C4 Carbon tetramer 3ΣgD∞h
473 C4 Carbon tetramer   
474 C4H2+ diacetlyene cation 2ΠgD∞h
475 C4H4 Tetrahedrane   
476 C4H6 1-Methylcyclopropene 1AC1
477 CH2CHCH2CH3 1-Butene 1AC1
478 CH3CH2CH2CH3 Butane 1AgAnti
479 As4 Arsenic tetramer 1A1Td
480 H2CNCN cyanamide, methylene   
481 HNCCNH Ethenediimine   
482 C2H5CN ethyl cyanide 1A'Cs
483 H2NCHCHNH2 diaminoethylene   
484 N(SiH3)3 trisilylamine   
485 K2O2 dipotassium dioxide   
486 ONNO NO dimer 1Agtrans C2H
487 ONNO NO dimer 1A1cis C2V
488 CS3-- Carbonotrithioate   
489 SO3 Sulfur trioxide 1A1'D3h
490 SO3-- Sulfate dianion   
491 S4 Sulfur tetramer   
492 S4 Sulfur tetramer   
493 S4 Sulfur tetramer   
494 TeO3 Tellurium trioxide   
495 HNO3 Nitric acid 1A'Cs
496 C3H2O Propadienal   
497 C3H2O Propadienal   
498 C2H2O2 Ethanedial 1AgC2h
499 CH3NCO methylisocyante   
500 HOCH2CN cyanomethanol   
501 CH3NO2 Methane, nitro- 1A'Cs
502 H3AlO3 Aluminum hydroxide   
503 CH2CHCHO Acrolein 1A'Cs
504 CH2CHCHO Acrolein   
505 CH2C(OH)NH2 1-amino vinyl alchohol   
506 CH3C(OH)=NH Ethaninidic acid   
507 CH3CSNH2 Ethanethioamide   
508 CH3CH2CHO Propanal 1A'Cs
509 C3H7OH 1-Propanol   
510 Li2F2 Lithium fluoride dimer   
511 CF2O Carbonic difluoride 1A1C2v
512 CF2O+ Carbonic difluoride cation   
513 BF3+ boron trifluoride cation   
514 BClF2 Chlorodifluoroborane   
515 BCl3 Borane, trichloro- 1A1'D3h
516 BCl3+ Boron Trichloride cation   
517 GaF3 Gallium trifluoride 1A1'D3h
518 GaCl3 Gallium trichloride 1A1'D3h
519 CF2Cl difluorochloromethyl radical   
520 CFCl2 dichlorofluoromethyl radical   
521 CBr3 tribromomethyl radical   
522 SSCl2 Thiothionyl chloride   
523 NF3 Nitrogen trifluoride 1A1C3v
524 NCl3 nitrogen trichloride 1A1C3v
525 SbF3 Antimony Trifluoride   
526 SbCl3 Antimony Trichloride   
527 NBr3 Nitrogen Tribromide 1A1C3v
528 PI3 Phosphorus triiodide   
529 IF3 iodone trifluoride   
530 HClO3 Chloric Acid 1A'Cs
531 HClO3 Chloric Acid 1AC1
532 CHF3 Methane, trifluoro- 1A1C3v
533 SiHF3 trifluorosilane   
534 CHBrF2 Methane, bromodifluoro- 1A'Cs
535 CHBrCl2 Methane, bromodichloro- 1A'Cs
536 CHF2I difluoroiodomethane   
537 CHBr2F dibromofluoromethane   
538 CHFClI fluorochloroiodomethane   
539 AsF3H+ Arsenic trifluoride, protonated   
540 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
541 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
542 C2H4F2 1,2-difluoroethane 1AgC2H anti
543 C2H4F2 1,2-difluoroethane 1AC2 gauche
544 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
545 CH2BrCH2Cl 1-bromo-2-chloroethane   
546 CH2BrCH2Cl 1-bromo-2-chloroethane   
547 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
548 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
549 CH2CHCH2F Allyl Fluoride   
550 CH2CHCH2F Allyl Fluoride   
551 CH3CHCHF trans-1-Fluoro-1-propene   
552 CH2FCH2OH 2-fluoroethanol   
553 CH2FCH2CH3 1-Fluoropropane   
554 CH3CHFCH3 2-Fluoropropane 1A'Cs
555 B5H9 pentaborane9   
556 C5H4 pentatetraene   
557 C5H8 Bicyclo[1.1.1]pentane   
558 C4H5N Pyrrole 1A1C2v
559 C3O2 Carbon suboxide 1ΣGD∞h
560 B2O3 diboron trioxide   
561 B2O3 diboron trioxide   
562 CHOOCHO diformyl ether   
563 C3H3NO Isoxazole 1A'Cs
564 C3H3NS Thiazole   
565 C4H4Se selenophene   
566 HCOOC2H5 Ethyl formate 1A'Cs
567 C2H6O2S Dimethyl sulfone 1A1C2v
568 C4H8S Thiophene, tetrahydro- 1AC1
569 C4H10O Methyl propyl ether 1AC1
570 C4H9SH 1-Butanethiol   
571 CF3Cl Methane, chlorotrifluoro- 1A1C3v
572 CF2Cl2 difluorodichloromethane 1A1C2v
573 CF3Br Bromotrifluoromethane 1A1C3v
574 GeF4 Germanium tetrafluoride 1A1Td
575 CBrCl2F bromodichlorofluoromethane   
576 CBr2ClF dibromochlorofluoromethane   
577 CBr2Cl2 dibromodichloromethane 1A1C2v
578 CCl3I trichloroiodomethane   
579 CFClBrI fluorochlorobromoiodomethane   
580 CBr3Cl tribromochloromethane 1A1C3v
581 CF2I2 difluorodiiodomethane   
582 CBr4 Carbon tetrabromide 1A1Td
583 CCl2I2 dichlorodiiodomethane   
584 CI4 tetraiodomethane   
585 SiI4 silicon tetraiodide   
586 SF4 Sulfur tetrafluoride 1A1C2v
587 SeF4 Selenium tetrafluoride   
588 SCl4 Sulfur tetrachloride   
589 CH2ClCCCl 1,3-dichloropropyne   
590 CHCl2CCH 3,3-dichloropropyne   
591 CHCl2CHO dichloroacetaldehyde   
592 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
593 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
594 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
595 CH2FCH2CH2F 1,3-difluoropropane   
596 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
597 XeF4 Xenon tetrafluoride   
598 C2H2N2O Furazan   
599 C6H6 Prismane   
600 C6H6 1,2,4,5-Hexatetraene 1AgC2h
601 C6H6 Dewar Benzene   
602 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
603 N2O4 Dinitrogen tetroxide 1AgD2d
604 C3H2O3 vinylene carbonate   
605 C4H6O2 γ–Butyrolactone 1AC1
606 C3H6O3 1,3,5-Trioxane 1A1C1
607 C5H10O 3-Pentanone 1A1C2v
608 C4F2 difluorobutadiyne   
609 C2ClF3 Ethene, chlorotrifluoro-   
610 C2Br4 tetrabromoethene   
611 SiF5- silicon pentafluoride anion   
612 IF5 pentafluoroiodine   
613 CH2ClCCl3 1,1,1,2-tetrachloroethane   
614 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
615 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
616 CH(CN)3 tricyanomethane   
617 HN=C=C(CN)2 Dicyanoketenimine   
618 C6H12O Oxepane   
619 F2CCCF2 tetrafluoroallene   
620 SF6 Sulfur Hexafluoride 1A1GOh
621 C6H5CHO benzaldehyde 1A'Cs
622 C2Cl6 hexachloroethane 1A1gD3d
623 C3F6 hexafluoropropene   
624 C8H18O 1-Octanol   
625 C10H10 bullvalene   
626 B12H12-- Dodecahydrododecaborate(2-)   

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 H- Hydrogen atom anion h-  
5 H+ Hydrogen atom cation h+  
6 D2 Deuterium diatomic d2  
7 H2 Hydrogen diatomic h2  
8 H2- hydrogen diatomic anion h2-  
9 H2+ Hydrogen cation h2+  
10 HD Deuterium hydride hd  
11 H3+ hydrogen trimer cation h3+  
12 He- Helium atom anion he-  
13 HeH Helium hydride heh  
14 Li Lithium atom li  
15 Li- Lithium atom anion li-  
16 Li+ Lithium atom cation li+  
17 Na Sodium atom na  
18 Na- Sodium atom anion na-  
19 Na+ Sodium atom cation na+  
20 K- Potassium atom anion k-  
21 K+ Potassium atom cation k+  
22 Cu Copper atom cu  
23 Cu- Copper atom anion cu-  
24 Cu+ Copper atom cation cu+  
25 LiH Lithium Hydride lih  
26 LiH- lithium hydride anion lih-  
27 LiH+ lithium hydride cation lih+  
28 NaH sodium hydride nah  
29 NaH- sodium hydride anion nah-  
30 NaH+ sodium hydride cation nah+  
31 KH+ Potassium hydrogen cation kh+  
32 CuH Copper monohydride cuh  
33 Be Beryllium atom be  
34 Be- Beryllium atom anion be-  
35 Be+ Beryllium atom cation be+  
36 Mg Magnesium atom mg  
37 Mg- Magnesium atom anion mg-  
38 Mg+ Magnesium atom cation mg+  
39 Ca Calcium atom ca  
40 Ca- Calcium atom anion ca-  
41 Ca+ Calcium atom cation ca+  
42 Zn Zinc atom zn  
43 Zn- Zinc atom anion zn-  
44 Zn+ Zinc atom cation zn+  
45 BeH beryllium monohydride beh  
46 BeH- berylium monohydride anion beh-  
47 BeH+ beryllium monohydride cation beh+  
48 MgH- magnesium monohydride anion mgh-  
49 MgH+ magnesium monohydride cation mgh+  
50 CaH Calcium monohydride cah  
51 CaH+ Calcium monohydride cation cah+  
52 TiH Titanium monohydride tih  
53 ZnH Zinc monohydride znh  
54 BeH2 beryllium dihydride beh2  
55 MgH2 magnesium dihydride mgh2  
56 CaH2 Calcium Hydride cah2  
57 ZnH2 Zinc hydride znh2  
58 B Boron atom b  
59 B- Boron atom anion b-  
60 B+ Boron atom cation b+  
61 Al Aluminum atom al  
62 Sc Scandium atom sc  
63 Sc+ Scandium cation sc+  
64 BH Boron monohydride bh  
65 BH- boron monohydride anion bh-  
66 BH+ boron monohydride cation bh+  
67 AlH aluminum monohydride alh  
68 AlH- aluminum monohydride anion alh-  
69 AlH+ aluminum monohydride cation alh+  
70 ScH Scandium monohydride sch  
71 ScH+ Scandium monohydride cation sch+  
72 BH2 boron dihydride bh2  
73 BH2- boron dihydride anion bh2-  
74 BH2+ Boron dihydride cation bh2+  
75 AlH2 aluminum dihydride alh2  
76 AlH2- aluminum dihydride anion alh2-  
77 AlH2+ aluminum dihydride cation alh2+  
78 BH3 boron trihydride bh3  
79 BH3- boron trihydride anion bh3-  
80 AlH3 aluminum trihydride alh3  
81 AlH3+ aluminum trihydride cation alh3+  
82 ScH3 Scandium trihydride sch3  
83 GaH3 Gallium trihydride gah3  
84 BH4 borohydride bh4  
85 AlH4- Aluminum tetrahydride anion alh4-  
86 C- Carbon atom anion c-  
87 C+ Carbon atom cation c+  
88 Si Silicon atom si  
89 Si+ Silicon atom cation si+  
90 Ti Titanium atom ti  
91 Ti- Titanium atom anion ti-  
92 Ti+ Titanium atom cation ti+  
93 CH- methylidyne anion ch-  
94 CH+ Methylidyne cation ch+  
95 SiH- silicon monohydride anion sih-  
96 SiH+ silicon monohydride cation sih+  
97 GeH+ Germaniun monohyrdide cation geh+  
98 CH2 Methylene ch2  
99 CH2+ methylene cation ch2+  
100 SiH2 silicon dihydride sih2  
101 SiH2- silicon dihydride anion sih2-  
102 SiH2+ silicon dihydride cation sih2+  
103 GeH2- germylene anion geh2-  
104 CH3 Methyl radical ch3  
105 CH3- methyl anion ch3-  
106 CH3+ methyl cation ch3+  
107 SiH3- Silyl anion sih3-  
108 CD4 methane-d4 cd4  
109 CH2D2 methane-d2 ch2d2  
110 CH3D methane-d ch3d  
111 CH4 Methane ch4  
112 CH4- Methane anion ch4-  
113 CH4+ Methane cation ch4+  
114 CHD3 methane-d3 chd3  
115 SiH4 Silane sih4  
116 SiH4+ Silane cation sih4+  
117 N- Nitrogen atom anion n-  
118 N+ Nitrogen atom cation n+  
119 P- Phosphorus atom anion p-  
120 P+ Phosphorus atom cation p+  
121 V Vanadium atom v  
122 V+ Vanadium atom cation v+  
123 NH Imidogen nh  
124 NH- Imidogen anion nh-  
125 NH+ imidogen cation nh+  
126 PH- phosphorus monohydride anion ph-  
127 PH+ phosphorus monohydride cation ph+  
128 AsH+ Arsenic monohydride cation ash+  
129 ND2 Amidogen-d2 nd2  
130 NH2- amino anion nh2-  
131 PH2 Phosphino radical ph2  
132 PH2- Phosphino anion ph2-  
133 PH2+ Phosphino cation ph2+  
134 AsH2 Arsenic dihydride ash2  
135 AsH2+ Arsenic dihydride cation ash2+  
136 ND3 Ammonia-d3 nd3  
137 NH3 Ammonia nh3  
138 NH3- Ammonia anion nh3-  
139 NH3+ ammonia cation nh3+  
140 NH4+ ammonium cation nh4+  
141 PH4+ phosphonium cation ph4+  
142 O- Oxygen atom anion o-  
143 O+ Oxygen atom cation o+  
144 S Sulfur atom s  
145 S- Sulfur atom anion s-  
146 S+ Sulfur atom cation s+  
147 Cr Chromium atom cr  
148 DO Hydroxyl-d od  
149 OH- hydroxide anion oh-  
150 DS Mercapto-d ds  
151 HS Mercapto radical hs  
152 CrH Chromium hydride crh  
153 CrH+ Chromium hydride cation crh+  
154 D2O Deuterium oxide d2o  
155 D2S Hydrogen sulfide-d2 d2s  
156 H2S Hydrogen sulfide h2s  
157 H2S- Hydrogen sulfide anion h2s-  
158 H2S+ Hydrogen sulfide cation h2s+  
159 H3O+ hydronium cation h3o+  
160 F- Fluorine atom anion f-  
161 F+ Fluorine atom cation f+  
162 Cl- Chlorine atom anion cl-  
163 Cl+ Chlorine atom cation cl+  
164 Mn Manganese atom mn  
165 DF Hydrofluoric acid-d df  
166 DCl Hydrochloric acid-d dcl  
167 H2F+ dihydrogen fluoride cation h2f+  
168 Ne Neon atom ne  
169 Ne- Neon atom anion ne-  
170 Ne+ Neon atom cation ne+  
171 Ar Argon atom ar  
172 Ar- Argon atom anion ar-  
173 Ar+ Argon atom cation ar+  
174 Fe Iron atom fe  
175 NeH neon hydrogen neh  
176 NeH+ neon hydrogen cation neh+  
177 H2Ar H2 Ar dimer h2ar  
178 Co Cobalt atom cobalt  
179 Ni Nickel atom ni  
180 Li2 Lithium diatomic li2  
181 Li2- lithium diatomic anion li2-  
182 Li2+ lithium diatomic cation li2+  
183 NaLi- lithium sodium anion lina-  
184 NaLi+ lithium sodium cation lina+  
185 LiK Lithium Potassium lik  
186 Na2+ sodium diatomic cation na2+  
187 NaK Sodium Potassium nak  
188 NaK+ Sodium Potassium diatomic cation nak+  
189 K2 Potassium diatomic k2  
190 Cu2 Copper diatomic cu2  
191 LiBe Lithium Beryllium libe  
192 LiMg Lithium magnesium limg  
193 NaBe Sodium Beryllium nabe  
194 NaMg Sodium Magnesium namg  
195 Be2 Beryllium diatomic be2  
196 Be2- Beryllium diatomic anion be2-  
197 Be2+ Beryllium diatomic cation be2+  
198 BeMg Beryllium Magnesium bemg  
199 Mg2 Magnesium diatomic mg2  
200 Mg2- magnesium diatomic anion mg2-  
201 Mg2+ magnesium diatomic cation mg2+  
202 Ca2 Calcium diatomic ca2  
203 LiB Lithium boride lib  
204 NaAl Sodium aluminum naal  
205 BeB Beryllium monoboride beb  
206 B2 Boron diatomic b2  
207 B2- Boron diatomic anion b2-  
208 B2+ Boron diatomic cation b2+  
209 BAl Boron Aluminum bal  
210 Al2 Aluminum diatomic al2  
211 Al2- aluminum diatomic anion al2-  
212 Al2+ aluminum diatomic cation al2+  
213 BGa Boron Gallium bga  
214 AlGa Aluminum Gallium alga  
215 Ga2 Gallium diatomic ga2  
216 LiBH4 Lithium borohydride libh4  
217 HBHHBH Diborane(4) C2V hbhhbh  
218 Al2H6 dialane al2h6  
219 Ga2H6 digallane ga2h6  
220 LiC Lithium Carbide lic  
221 BeC Beryllium Carbide bec  
222 BC boron monocarbide bc  
223 BC- boron monocarbide anion bc-  
224 BC+ boron monocarbide cation bc+  
225 AlC Aluminum carbide alc  
226 BSi Boron silicide bsi  
227 C2 Carbon diatomic c2  
228 C2- carbon diatomic anion c2-  
229 C2+ carbon diatomic cation c2+  
230 SiC silicon monocarbide sic  
231 SiC- silicon monocarbide anion sic-  
232 SiC+ silicon monocarbide cation sic+  
233 Si2 Silicon diatomic si2  
234 Si2- silcon diatomic anion si2-  
235 Si2+ silcon diatomic cation si2+  
236 Ge2 Germanium diatomic ge2  
237 C2H Ethynyl radical c2h  
238 C2H+ Ethynyl cation c2h+  
239 ZnCH2 Zinc methylene znch2  
240 C2H2 Acetylene c2h2  
241 CCH2 vinylidene vinylidene  
242 CuCH3 monomethyl copper cuch3  
243 ZnCH3 Zinc monomethyl znch3  
244 CH2BH methyleneborane ch2bh  
245 C2H3- vinyl anion c2h3-  
246 C2H4 Ethylene c2h4  
247 C2H4- Ethylene anion c2h4-  
248 C2H4+ Ethylene cation c2h4+  
249 CH3CH methylmethylene ch3ch  
250 CH2SiH2 silaethylene ch2sih2  
251 CH3BH2 methylborane ch3bh2  
252 C2H5- Ethyl anion c2h5-  
253 C2H5+ Ethyl cation c2h5+  
254 C2H6 Ethane c2h6  
255 C2H6+ ethane cation c2h6+  
256 CH3SiH3 methyl silane ch3sih3  
257 GeH3CH3 methyl germane geh3ch3  
258 C2H7+ Ethane, protonated c2h7+  
259 LiN+ Lithium Nitride cation lin+  
260 BeN Beryllium mononitride ben  
261 BeN- Beryllium mononitride anion ben-  
262 BeN+ Beryllium mononitride cation ben+  
263 BN- boron nitride anion bn-  
264 AlN- aluminum mononitride anion aln-  
265 AlN+ aluminum mononitride cation aln+  
266 BP Boron monophosphide bp  
267 AlP Aluminum monophosphide alp  
268 GaN Gallium mononitride gan  
269 GaP Gallium monophosphide gap  
270 BN boron nitride bn  
271 BN+ boron nitride cation bn+  
272 AlN Aluminum nitride aln  
273 CN- cyanide anion cn-  
274 CN+ Cyano cation cn+  
275 CP Carbon monophosphide cp  
276 CP- carbon monophosphide anion cp-  
277 CP+ carbon monophosphide cation cp+  
278 SiN Silicon nitride sin  
279 SiN- silicon mononitride anion sin-  
280 SiN+ silicon mononitride cation sin+  
281 SiP- Silicon monophosphide anion sip-  
282 SiP+ Silicon monophosphide cation sip+  
283 TiN Titanium mononitride tin  
284 N2 Nitrogen diatomic n2  
285 N2- nitrogen diatomic anion n2-  
286 N2+ diatomic nitrogen cation n2+  
287 PN- phosphorus nitride anion pn-  
288 PN+ phosphorus nitride cation pn+  
289 P2 Phosphorus diatomic p2  
290 P2- phosphorus diatomic anion p2-  
291 P2+ phosphorus diatomic cation p2+  
292 AsN Arsenic mononitride asn  
293 AsP Arsenic monophosphide asp  
294 SbN Antimony nitride sbn  
295 As2 Arsenic diatomic as2  
296 HNB hydrogen nitrogen boron hnb  
297 HNC hydrogen isocyanide hnc  
298 HCN- Hydrogen cyanide anion hcn-  
299 HCP Phosphaethyne hcp  
300 NNH Dinitrogen monohydride nnh  
301 HPO Hydrogen phosphorus oxide hpo  
302 HPO+ Hydrogen phosphorus oxide cation hpo+  
303 CNH2 Aminomethylidyne radical cnh2  
304 CNH2+ N-protonated hydrogen isocyanide cnh2+  
305 H2CN Dihydrogen cyanide radical h2cn  
306 H2CN+ hydrocyanonium cation h2cn+  
307 HCNH methyleneazane hcnh  
308 HCNH+ N-protonated HCN hcnh+  
309 N2H2 (E)-diazene n2h2  
310 N2H2 (Z)-Diazene n2h2z  
311 N2H2+ trans-diazene cation n2h2+  
312 CH2PH Phosphaethene ch3p  
313 CH2NH2+ methyleneamine cation ch2nh2+  
314 N2H4 Hydrazine n2h4  
315 N2H4+ hydrazine cation n2h4+  
316 P2H4 Diphosphine p2h4  
317 CH3NH2+ methyl amine cation ch3nh2+  
318 CH3PH2 Methyl phosphine ch3ph2  
319 N2H5+ protonated hydrazine n2h5+  
320 BH3NH3 borane ammonia bh3nh3  
321 CH3NH3+ protonated methylamine ch3nh3+  
322 CH3PH3+ methyl phosphine, protonated ch3ph3+  
323 NH3NH3 Ammonia Dimer nh3nh3  
324 LiO lithium oxide lio  
325 LiO- lithium oxide anion lio-  
326 LiO+ lithium oxide cation lio+  
327 LiS Lithium monosulfide lis  
328 LiS+ Lithium sulfide cation lis+  
329 NaO sodium monoxide nao  
330 NaO- sodium oxide anion nao-  
331 NaO+ sodium oxide cation nao+  
332 KO Potassium monoxide ko  
333 KO+ Potassium monoxide cation ko+  
334 NaS Sodium sulfide nas  
335 CuO Copper Monoxide cuo  
336 BeO beryllium oxide beo  
337 BeO- Beryllium monoxide anion beo-  
338 BeO+ Beryllium monoxide cation beo+  
339 BeS beryllium sulfide bes  
340 MgO magnesium oxide mgo  
341 MgO- magnesium oxide anion mgo-  
342 MgO+ magnesium oxide cation mgo+  
343 MgS magnesium sulfide mgs  
344 MgS- magnesium sulfide anion mgs-  
345 MgS+ magnesium sulfide cation mgs+  
346 ZnO zinc monoxide zno  
347 ZnS Zinc sulfide zns  
348 BeS- Beryllium monosulfide anion bes-  
349 BeS+ Beryllium monosulfide cation bes+  
350 BO- boron monoxide anion bo-  
351 AlO Aluminum monoxide alo  
352 AlO- Aluminum monoxide anion alo-  
353 AlO+ aluminum monoxide cation alo+  
354 BS boron sulfide bs  
355 BS- boron monosulfide anion bs-  
356 BS+ boron monosulfide cation bs+  
357 AlS Aluminum sulfide als  
358 AlS- aluminum monosulfide anion als-  
359 AlS+ aluminum monosulfide cation als+  
360 ScO Scandium monoxide sco  
361 BO+ boron monoxide cation bo+  
362 CO Carbon monoxide co  
363 CO- carbon monoxide anion co-  
364 CS carbon monosulfide cs  
365 CS- carbon monosulfide anion cs-  
366 CS+ carbon monosulfide cation cs+  
367 SiO- silicon monoxide anion sio-  
368 SiO+ silicon monoxide cation sio+  
369 SiS- silicon monosulfide anion sis-  
370 SiS+ silicon monosulfide cation sis+  
371 TiO Titanium monoxide tio  
372 CSe- Carbon monoselenide anion cse-  
373 CSe+ Carbon monoselenide cation cse+  
374 GeO+ Germanium monoxide cation geo+  
375 GeS Germanium monosulfide ges  
376 NS Mononitrogen monosulfide ns  
377 NS- nitrogen sulfide anion ns-  
378 NS+ nitrogen sulfide cation ns+  
379 PO Phosphorus monoxide po  
380 PO- phosphorus monoxide anion po-  
381 PO+ phosphorus monoxide cation po+  
382 PS- phosphorus monosulfide anion ps-  
383 PS+ phosphorus monosulfide cation ps+  
384 VO Vanadium monoxide vo  
385 AsO Arsenic monoxide aso  
386 NSe Nitrogen monoselenide nse  
387 AsS Arsenic monosulfide ass  
388 PSe Phosphorus monoselenide pse  
389 AsSe Arsenic monoselenide asse  
390 O2 Oxygen diatomic o2  
391 O2- oxygen diatomic anion o2-  
392 O2+ diatomic oxygen cation o2+  
393 SO- sulfur monoxide anion so-  
394 S2- sulfur diatomic anion s2-  
395 S2+ sulfur diatomic cation s2+  
396 SeO- selenium monoxide anion seo-  
397 SeO+ selenium monoxide cation seo+  
398 SeS Selenium monosulfide ses  
399 SeS- selenium monosulfide anion ses-  
400 SeS+ selenium monosulfide cation ses+  
401 Se2- selenium diatomic anion se2-  
402 Se2+ selenium diatomic cation se2+  
403 NaOH sodium hydroxide naoh  
404 MgOH magnesium hydroxide mgoh  
405 CaOH Calcium monohydroxide caoh  
406 COH+ Carbon Monoxide, protonated coh+  
407 HCS Thioformyl radical hcs  
408 HCS- Thioformyl anion hcs-  
409 HCS+ Thioformyl cation hcs+  
410 HNO- Nitrosyl hydride anion hno-  
411 NOH Hydroxyimidogen noh  
412 NOH+ O-protonated nitric oxide noh+  
413 HNS Sulfur imide hns  
414 HNS- Sulfur imide anion hns-  
415 HO2 Hydroperoxy radical ho2  
416 HO2- Hydroperoxy anion ho2-  
417 HO2+ Hydroperoxy cation ho2+  
418 HS2 Thiosulfeno radical hs2  
419 HOCH hydroxycarbene hoch  
420 H2CS+ thioformaldehyde cation h2cs+  
421 H2NO nitroxide h2no  
422 H2O2+ Hydrogen peroxide cation h2o2+  
423 H2S2 Disulfane h2s2  
424 H2S2+ hydrogen disulfide cation h2s2+  
425 CH2OH Hydroxymethyl radical ch2oh  
426 CH2OH+ hydroxymethyl cation ch2oh+  
427 CH3O Methoxy radical ch3o  
428 CH3O- methoxy anion ch3o-  
429 CH3O+ Methoxy cation ch3o+  
430 CH3S thiomethoxy ch3s  
431 H2CSH+ Thioformaldehyde, protonated h2csh+  
432 NH3O Ammonia Oxide nh3o  
433 H2POH Phosphinous acid h2poh  
434 H3PO Phosphine oxide h3po  
435 H3O2+ hydrogen peroxide, protonated h3o2+  
436 CH3OH- Methyl alcohol anion ch3oh-  
437 CH3SH Methanethiol ch3sh  
438 CH3SH+ Methanethiol cation ch3sh+  
439 CH3SeH Methane selenol ch3seh  
440 H2OH2O water dimer h2oh2o  
441 CH3OH2+ Methanol, protonated ch3oh2+  
442 CH3SH2+ protonated methylsulfide ch3sh2+  
443 H2ONH3 Water Ammonia Dimer h2onh3  
444 LiCl- lithium chloride anion licl-  
445 LiCl+ lithium chloride cation licl+  
446 NaF sodium fluoride naf  
447 NaF- sodium fluoride anion naf-  
448 KF Potassium Fluoride kf  
449 NaCl Sodium Chloride nacl  
450 NaCl- sodium chloride anion nacl-  
451 NaCl+ sodium chloride cation nacl+  
452 KCl Potassium Chloride kcl  
453 CuF Copper monofluoride cuf  
454 LiBr- lithium bromide anion libr-  
455 LiBr+ lithium bromide cation libr+  
456 CuCl Copper monochloride cucl  
457 NaBr Sodium Bromide nabr  
458 NaBr- sodium bromide anion nabr-  
459 NaBr+ sodium bromide cation nabr+  
460 KBr Potassium Bromide kbr  
461 KI Potassium Iodide ki  
462 LiF- lithium fluoride anion lif-  
463 BeF Beryllium monofluoride bef  
464 BeF- Beryllium monofluoride anion bef-  
465 BeF+ Beryllium monofluoride cation bef+  
466 BeCl beryllium monochloride becl  
467 MgF Magnesium monofluoride mgf  
468 MgF- magnesium fluoride anion mgf-  
469 MgF+ magnesium fluoride cation mgf+  
470 CaF Calcium monofluoride caf  
471 MgCl magnesium monochloride mgcl  
472 MgCl- magnesium monochloride anion mgcl-  
473 MgCl+ magnesium monochloride cation mgcl+  
474 CaCl calcium monochloride cacl  
475 TiCl Titanium Monochloride ticl  
476 ZnF Zinc monofluoride znf  
477 ZnF- Zinc monofluoride anion znf-  
478 ZnF+ Zinc monofluoride cation znf+  
479 ZnCl Zinc monochloride zncl  
480 BeCl- beryllium monochloride anion becl-  
481 BeCl+ beryllium monochloride cation becl+  
482 BF- Boron monofluoride anion bf-  
483 BF+ Boron monofluoride cation bf+  
484 AlF- Aluminum monofluoride anion alf-  
485 AlF+ Aluminum monofluoride cation alf+  
486 BCl boron monochloride bcl  
487 BCl- boron monochloride anion bcl-  
488 BCl+ boron monochloride cation bcl+  
489 AlCl Aluminum monochloride alcl  
490 AlCl- aluminum monochloride anion alcl-  
491 AlCl+ aluminum monochloride cation alcl+  
492 ScF Scandium monofluoride scf  
493 BBr Boron monobromide bbr  
494 GaF+ Gallium monofluoride cation gaf+  
495 GaCl+ Gallium monochloride cation gacl+  
496 CF- carbon monofluoride anion cf-  
497 CF+ carbon monofluoride cation cf+  
498 CCl carbon monochloride ccl  
499 CCl- carbon monochloride anion ccl-  
500 CCl+ carbon monochloride cation ccl+  
501 SiF silicon monofluoride sif  
502 SiF- silicon monofluoride anion sif-  
503 SiF+ silicon monofluoride cation sif+  
504 SiCl- silicon monochloride anion sicl-  
505 SiCl+ silicon monochloride cation sicl+  
506 GeF+ Germanium monofluoride cation gef+  
507 NF nitrogen fluoride nf  
508 NF- nitrogen monofluorine anion nf-  
509 NF+ nitrogen monofluoirde cation nf+  
510 NCl- nitrogen monochloride anion ncl-  
511 NCl+ nitrogen monochloride cation ncl+  
512 PF phosphorus monofluoride pf  
513 PF- phosphorus monofluoride anion pf-  
514 PF+ phosphorus monofluoride cation pf+  
515 PCl phosphorus chloride pcl  
516 PCl- phosphorus monochloride anion pcl-  
517 PCl+ phosphorus monochloride cation pcl+  
518 AsF Arsenic monofluoride asf  
519 NBr nitrogen monobromide nbr  
520 AsCl Arsenic monochloride ascl  
521 SbF Antimony monofluoride sbf  
522 SbCl Antimony monochloride sbcl  
523 FO Oxygen monofluoride fo  
524 FO- flourine oxide anion fo-  
525 FO+ fluorine monoxide cation fo+  
526 ClO- chlorine monoxide anion clo-  
527 SF- sulfur monofluoride anion sf-  
528 SCl sulfur monochloride scl  
529 SCl- sulfur monochloride anion scl-  
530 BrO- Bromine monoxide anion bro-  
531 SeF Selenium monofluoride sef  
532 SeCl Selenium monochloride secl  
533 F2- flourine diatomic anion f2-  
534 ClF- clorine monofluoride anion clf-  
535 Cl2 Chlorine diatomic cl2  
536 Cl2- chlorine diatomic anion cl2-  
537 BrF- bromine fluoride anion brf-  
538 BrF+ bromine fluoride cation brf+  
539 BrCl- bromine chloride anion brcl-  
540 BrCl+ bromine chloride cation brcl+  
541 HCCl Chloromethylene hccl  
542 CHBr bromomethylene chbr  
543 DOCl Hypochlorous acid-d docl  
544 HOBr Hypobromous acid hobr  
545 HOBr+ Hypobromous acid cation hobr+  
546 FHF Hydrogen difluoride fhf  
547 FHF- Hydrogen difluoride anion fhf-  
548 NH2F monofluoroamine nh2f  
549 H2F2 Hydrogen fluoride dimer h2f2  
550 CD3F methylfluoride-d3 cd3f  
551 CH3F Methyl fluoride ch3f  
552 CD3Cl methyl chloride d3 cd3cl  
553 SiH3Br bromosilane sih3br  
554 Ne2 Neon diatomic ne2  
555 Ne2+ Neon diatomic cation ne2+  
556 Ar2+ Argon diatomic cation ar2+  
557 Li3 Lithium trimer li3  
558 Li3+ Lithium trimer cation li3+  
559 C3+ carbon trimer cation c3+  
560 C3H3 cyclopropenyl radical cpr  
561 C3H3 Propargyl radical propargyl  
562 C3H3- Propargyl anion c3h3-  
563 C3H3+ cyclopropenyl cation cpr+  
564 C3H3+ Propargyl cation c3h3+  
565 C3H5 Allyl radical allyl  
566 C3H5+ Allyl cation allyl+  
567 CH3CHCH 1-propenyl radical ch3chch  
568 Zn(CH3)2 dimethyl zinc dmz  
569 C3H6 Cyclopropane c3h6  
570 C3H7+ cyclopropane, protonated c3h7+  
571 CH3CHCH3+ Isopropyl cation prop2yl+  
572 SiH2(CH3)2 dimethylsilane dms  
573 LiCN lithium cyanide licn  
574 NaCN Sodium Cyanide nacn  
575 KCN Potassium cyanide kcn  
576 CuCN Copper cyanide cucn  
577 CN2 3H-Diazirin-3-ylidene cn2  
578 NCN Cyanoimidogen ncn  
579 N3 azide radical n3  
580 N3- azide anion n3-  
581 N3+ azide cation n3+  
582 HCCN cyanomethylene hccn  
583 HCNN diazomethyl radical hcnn  
584 CH2N2 diazirine ch2n2  
585 CH2NN diazomethane ch2nn  
586 NH2CN cyanamide cyanamide  
587 CH3CN+ Acetonitrile cation ch3cn+  
588 CH3NC methyl isocyanide ch3nc  
589 HNCNH2+ diiminomethane, protonated hncnh2+  
590 NCNH3+ Cyanamide, protonated ncnh3+  
591 CH2CHNH vinylazine ch2chnh  
592 CH3CHN methylmethaniminyl radical ch3chn  
593 NHCHNH2 aminomethanimine cn2h4  
594 C2H5N Aziridine c2h5n  
595 CH2CHNH2 aminoethene aminoethene  
596 CH2NCH3 N-methylmethanimine nmm  
597 CH3CHNH ethanimine ethanimine  
598 NH2BHNH2 diaminoborane nh2bhnh2  
599 C2H5NH+ Protonated Aziridine c2h5nh+  
600 NH2CH2NH2 diaminomethane nh2ch2nh2  
601 CH3NHCH3 Dimethylamine ch3nhch3  
602 CH3PHCH3 dimethylphosphine ch3phch3  
603 NH2CH2NH3+ diaminoethane, protonated pdam  
604 (CH3)2NH2+ dimethylammonium cation dmam  
605 CH3CH2NH3+ ethylamine, protonated pea  
606 Li2O dilithium oxide li2o  
607 Li2O+ dilithium oxide cation li2o+  
608 Li2S dilithium sulfide li2s  
609 Na2O disodium monoxide na2o  
610 CCO Dicarbon monoxide cco  
611 CNO- fulminate cno-  
612 NCO- cyanate nco-  
613 SCN thiocyanato radical scn  
614 SCN- thiocyanide anion scn-  
615 BO2 Boron dioxide bo2  
616 BO2- Boron dioxide anion bo2-  
617 BO2+ Boron dioxide cation bo2+  
618 N2O- Nitrous oxide anion n2o-  
619 N2O+ Nitrous oxide cation n2o+  
620 NNS Nitrogen sulfide nns  
621 PPO Phosphorus oxide phosphide ppo  
622 CO2 Carbon dioxide co2  
623 CO2- Carbon dioxide anion co2-  
624 CO2+ Carbon dioxide cation co2+  
625 OCS+ Carbonyl sulfide cation cos+  
626 SiO2 silicon dioxide sio2  
627 CS2- Carbon disulfide anion cs2-  
628 CS2+ Carbon disulfide cation cs2+  
629 TiO2 Titanium dioxide tio2  
630 SiS2 Silicon disulfide sis2  
631 GeS2 Germanium disulfide ges2  
632 CSe2 Carbon diselenide cse2  
633 NO2 Nitrogen dioxide no2  
634 NO2- Nitrogen dioxide anion no2-  
635 NO2+ Nitrogen dioxide cation no2+  
636 PO2 Phosphorus dioxide po2  
637 PO2- Phosphorus dioxide anion po2-  
638 PO2+ Phosphorus dioxide cation po2+  
639 AsO2 Aresenic dioxide aso2  
640 O3 Ozone o3  
641 O3- Ozone anion o3-  
642 O3+ Ozone cation o3+  
643 SO2- Sulfur dioxide anion so2-  
644 SO2+ Sulfur dioxide cation so2+  
645 S3- Sulfur trimer anion s3-  
646 S3+ Sulfur trimer cation s3+  
647 SeO2+ Selenium dioxide cation seo2+  
648 CS2H+ Carbon disulfide, protonated cs2h+  
649 HNCO Isocyanic acid hnco  
650 HOCN cyanic acid hocn  
651 HCO2- formate anion hco2-  
652 HNNO nitrosoazane hnno  
653 HNNO+ Nitrous oxide, N-protonated hnno+  
654 NNOH+ Nitrous Oxide, O-protonated nnoh+  
655 HCOO formate neutral radical hcoo  
656 HOCO+ Hydrocarboxyl cation hoco+  
657 HNO2 Nitrous acid hno2  
658 HNO2+ nitrous acid cation hno2+  
659 SO2H+ protonated sulfur dioxide so2h+  
660 CH2CO+ Ketene cation ch2co+  
661 HCCOH ethynol hccoh  
662 Mg(OH)2 Magnesium dihydroxide h2mgo2  
663 NH2NO Nitrosamide nh2no  
664 CH2O2 Dioxirane diox  
665 H2COO Dioxymethyl radical h2coo  
666 H2COO+ dioxymethyl cation h2coo+  
667 H2O3 Hydrogen trioxide h2o3  
668 HSSSH trisulfane hsssh  
669 NaOCH3 Sodium methoxide naoch3  
670 CH2BOH hydroxy(methylene)borane ch2boh  
671 CH3BO Borane, methyloxo- ch3bo  
672 CH2CHO Vinyloxy radical ch2cho  
673 CH3CO Acetyl radical ch3co  
674 CH3CO- Acetyl anion ch3co-  
675 CH3CO+ acetyl cation ch3co+  
676 CH2NOH formaldoxime ch2noh  
677 CH3NO nitrosomethane ch3no  
678 CHONH2 formamide formamide  
679 CNOH3 1,2-oxaziridine cnoh3  
680 CH2OOH CH2OOH radical ch2ooh  
681 CH3OO methylperoxy radical ch3oo  
682 CH3OO- methylperoxy anion ch3oo-  
683 CH3OO+ methylperoxy cation ch3oo+  
684 CH2CHOH ethenol ch2choh  
685 H2CONH2+ protonated formamide h2conh2+  
686 NH3CHO+ Formamide, N-Protonated nh3cho+  
687 CH2(OH)2 methanediol ch2o2h2  
688 CH3OOH Methyl peroxide ch3ooh  
689 H2OH2CO water formaldehyde dimer h2oh2co  
690 CH2CH2OH 2-hydroxy ethyl radical ch2ch2oh  
691 CH3CH2O Ethoxy radical ethoxy  
692 CH3CHOH 1-hydroxy-ethyl radical ch3choh  
693 CH3CHOH+ acetaldehyde, protonated ch3choh+  
694 CH3OCH2 methoxymethyl radical ch3och2  
695 CH3CH2OH Ethanol etoh  
696 CH3OCH3 Dimethyl ether meome  
697 CH3SeCH3 dimethylselenide dmse  
698 CH3OHH2O methanol water dimer ch3ohh2o  
699 H2OCH3OH water methanol dimer h2och3oh  
700 CuF2 Copper difluoride cuf2  
701 ZnF2 Zinc difluoride znf2  
702 CNF iso cyanogen fluoride cnf  
703 FCN Cyanogen fluoride fcn  
704 ClCN chlorocyanogen clcn  
705 BeF2 Beryllium fluoride bef2  
706 MgF2 Magnesium fluoride mgf2  
707 BeCl2 Beryllium chloride becl2  
708 MgCl2 Magnesium dichloride mgcl2  
709 CaCl2 Calcium Chloride cacl2  
710 ZnCl2 Zinc dichloride zncl2  
711 CaF2 Calcium difluoride caf2  
712 FCO Carbonyl fluoride fco  
713 FCO+ Carbonyl fluoride cation fco+  
714 ClCO carbonyl monochloride clco  
715 BF2 Boron difluoride radical bf2  
716 FNS Thionitrosyl fluoride fns  
717 BrNO Nitrosyl bromide brno  
718 CF2- Difluoromethylene anion cf2-  
719 CF2+ Difluoromethylene cation cf2+  
720 CFCl chlorofluoromethylene cfcl  
721 SiF2+ Silicon difluoride cation sif2+  
722 CCl2 dichloromethylene ccl2  
723 CCl2- dichloromethylene anion ccl2-  
724 CCl2+ dichloromethylene cation ccl2+  
725 SiCl2 Dichlorosilylene sicl2  
726 GeF2 Germanium difluoride gef2  
727 CBr2 dibromomethylene cbr2  
728 FOO Dioxygen monofluoride radical foo  
729 ClOO chloroperoxy radical cloo  
730 ClOO+ chloroperoxy cation cloo+  
731 OClO+ Chlorine dioxide cation oclo+  
732 ClSO Sulfur chloride oxide clso  
733 ClS2 Sulfur chloride cls2  
734 NF2 Difluoroamino radical nf2  
735 NF2+ Difluoroamino cation nf2+  
736 FClO chlorosyl fluoride fclo  
737 F2O Difluorine monoxide f2o  
738 ClOF Chlorine hypofluorite clof  
739 SF2- sulfur difluoride anion sf2-  
740 SF2+ sulfur difluoride cation sf2+  
741 Cl2O Dichlorine monoxide cl2o  
742 SCl2 Sulfur dichloride scl2  
743 BrOCl Bromine hypochlorite brocl  
744 BrOBr Bromine oxide brobr  
745 F3- trifluoride anion f3-  
746 Cl3- trichloride anion cl3-  
747 HCCF+ fluoroacetylene cation hccf+  
748 HCCCl Chloroacetylene hcccl  
749 HCCBr bromoacetylene hccbr  
750 HFCO formyl fluoride hfco  
751 HFCO+ formyl fluoride cation hfco+  
752 COHCl Formyl chloride cohcl  
753 COHBr Formyl bromide cohbr  
754 BHF2 Difluoroborane bhf2  
755 BHCl2 Borane, dichloro- bhcl2  
756 CHCl2 dichloromethyl radical chcl2  
757 HOClO Chlorous acid hoclo  
758 CH2FCl fluorochloromethane ch2fcl  
759 CH2BrF Methane, bromofluoro- ch2fbr  
760 SiH2Cl2 dichlorosilane sih2cl2  
761 CH2CHF+ fluoroethene cation ch2chf+  
762 C2H3Cl Ethene, chloro- ch2chcl  
763 C2H3Br vinyl bromide c2h3br  
764 CH3OCl methyl hypochlorite ch3ocl  
765 CH2CH2Cl 2-chloroethyl radical ch2ch2cl  
766 CHClCH3 1-chloroethyl radical chclch3  
767 C2H5F fluoroethane c2h5f  
768 CH3CH2Cl Ethyl chloride c2h5cl  
769 CH3SiFH2 fluoromethylsilane ch3sifh2  
770 KrF2 Krypton difluoride krf2  
771 B4H10 Tetraborane(10) b4h10  
772 C4+ Carbon tetramer cation c4+  
773 C4H2 Diacetylene c4h2  
774 C2H3CCH 1-Buten-3-yne c2h3cch  
775 C4H4 cyclobutadiene cbd  
776 H2CCCCH2 Butatriene h2cccch2  
777 C4H6 Cyclobutene c822355  
778 C4H6 Methylenecyclopropane c6142730  
779 CH2CCHCH3 1,2-Butadiene butad12  
780 CH2CHCHCH2 1,3-Butadiene c106990  
781 CH3CCCH3 2-Butyne c503173  
782 CHCCH2CH3 1-Butyne c107006  
783 CH3CHCHCH2 methylallyl radical c4h7  
784 C4H8 methylcyclopropane mcp  
785 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
786 CH3CHCHCH3 2-Butene, (E)- bute2e  
787 CH3CHCHCH3 2-Butene, (Z)- bute2z  
788 B(CH3)3 trimethylborane bme3  
789 Al(CH3)3 trimethyl aluminum tma  
790 C(CH3)3 Tert-butyl radical tbutyl  
791 CH2CH(CH3)2 Isobutyl radical isobutyl  
792 CH3CHCH2CH3 2-Butyl radical butyl2  
793 CH3CH(CH3)CH3 Isobutane isobutane  
794 SiH(CH3)3 trimethylsilane trimsi  
795 Li3N trilithium nitride li3n  
796 C2N2 Cyanogen c2n2  
797 C2N2+ Cyanogen cation c2n2+  
798 P4 Phosphorus tetramer p4  
799 HCCCN Cyanoacetylene hcccn  
800 HCCCN+ Cyanoacetylene cation hcccn+  
801 C3H3N acrylonitrile ch2chcn  
802 C3H3N+ acrylonitrile cation ch2chcn+  
803 CH3N3 methyl azide ch3n3  
804 NH2CCNH2 Diaminoacetylene daa  
805 NH2CH2CN Aminoacetonitrile aan  
806 CH3NHN2+ methyl azide, protonated ch3nhn2+  
807 CH5N3 Guanidine guanidine  
808 C4H6 Bicyclo[1.1.0]butane c157335  
809 CH3NNCH3 (Z)-1,2-Dimethyldiazene dmdiazz  
810 CH6N3+ guanidinium ch6n3+  
811 C3H7N Cyclopropylamine cpram  
812 CH7N3 triaminomethane tam  
813 C3H7N Azetidine azet  
814 C4H8 cyclobutane cbutane  
815 C2H8N2 Ethylenediamine ethdiam  
816 CH3NHNHCH3 dimethyl hydrazine dmh  
817 CH3CH(NH2)CH3 2-Propanamine pram2  
818 N(CH3)3 Trimethylamine trimeam  
819 NH2CH2CH2CH3 1-Propanamine pram1  
820 P(CH3)3 trimethylphosphine tmp  
821 As(CH3)3 trimethyl arsine tmas  
822 (CH3)3NH+ protonated trimethyl amine ptma  
823 C3H7NH3+ n-propylamine, protonated c3h7nh2  
824 Li2O2 dilithium dioxide li2o2  
825 Na2O2 disodium dioxide na2o2  
826 C3O Tricarbon monoxide c3o  
827 B2O2 Diboron dioxide b2o2  
828 S2N2 Disulfur dinitride s2n2  
829 CO3 Carbon trioxide co3  
830 CO3-- carbonate co3--  
831 NO3 Nitrogen trioxide no3  
832 NO3- nitrate anion no3-  
833 NO3+ nitrogen trioxide cation no3+  
834 SO3- Sulfur trioxide anion so3-  
835 SO3+ Sulfur trioxide cation so3+  
836 SeO3 selenium trioxide seo3  
837 HCO3- bicarbonate anion hco3-  
838 HSO3 Hydroxysulfonyl radical hso3  
839 NH2NO2 nitramide nh2no2  
840 C2H2CO cyclopropenone c2h2co  
841 HCCCHO 2-propynal hcccho  
842 C2H2O2+ Ethanedial cation c2h2o2+  
843 H2CO3 Carbonic acid h2co3  
844 H2CS3 thiocarbonic acid h2cs3  
845 H2NO3+ Nitric Acid, Protonated h2no3+  
846 H2SO3 Sulfurous acid h2so3  
847 C2H3NO Nitrosoethylene c2h3no  
848 CH3COO- acetate anion ch3coo-  
849 CH3ONO Methyl nitrite ch3ono  
850 NH2COOH Carbamic acid nh2cooh  
851 H3BO3 Boric acid h3bo3  
852 H3CO3+ carbonic acid, protonated h3co3+  
853 C3H4O 2-Propyn-1-ol c107197  
854 C3H4O allenol c9000071  
855 C3H4O Cyclopropanone cpone  
856 C3H4O Methylketene c6004440  
857 NH2CONH2 Urea urea  
858 NH2CONH2+ Urea cation urea+  
859 NH2CSNH2 Thiourea thiourea  
860 C2H4O2 1,3-dioxetane c2h4o2  
861 CH3COOH Acetic acid ch3cooh  
862 CH3OCHO methyl formate ch3ocho  
863 CHOCH2OH hydroxy acetaldehyde haa  
864 NH2COOH2+ Carbamic acid, O-protonated nh2cooh2+  
865 NH3COOH+ protonated Carbamic acid nh3cooh+  
866 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
867 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
868 HCOOHH2O Formic acid water dimer hcoohh2o  
869 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
870 CH3COCH2 Acetonyl radical ch3coch2  
871 CH3CHNOH Acetaldoxime acetaldoxime  
872 CH3CONH2 Acetamide acetamide  
873 HCONHCH3 N-methylformamide nmfa  
874 CH5N2O+ urea, N-protonated ch4n2o+  
875 H2NCOHNH2+ urea, protonated ureah+  
876 C2H5OO ethylperoxy radical c2h5oo  
877 CH3NNCH3 (E)-1,2-Dimethyldiazene dmdiaze  
878 C3H5OH Cyclopropanol cproh  
879 C3H6O 2-Propen-1-ol c107186  
880 C3H6O Acetone enol enol  
881 C3H6O Oxetane oxetane  
882 C3H6O Propylene oxide prox  
883 CH3COCH3 Acetone acetone  
884 CH3COCH3- acetone anion ch3coch3-  
885 C3H6S Thietane thietane  
886 C3H6S Thiirane, methyl- methiirane  
887 CH3CSCH3 Thioacetone ch3csch3  
888 C2H6O2 1,2-Ethanediol ethdiol  
889 CH3OOCH3 dimethylperoxide dmp  
890 CH3SOCH3 Dimethyl sulfoxide dmso  
891 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
892 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
893 CH3COHCH3+ acetone, protonated acetoneh+  
894 HOCH2CH2NH2 monoethanolamine mea  
895 CH3CHOHCH3 Isopropyl alcohol isoproh  
896 CH3OC2H5 Ethane, methoxy- etome  
897 C3H7SH 1-Propanethiol prsh  
898 CH3CHSHCH3 2-Propanethiol isoprsh  
899 CH3SCH2CH3 Ethane, (methylthio)- etsme  
900 H2OCH3OCH3 water dimethylether dimer h2och3och3  
901 Na2F2 Sodium Fluoride Dimer na2f2  
902 Na2Cl2 Disodium dichloride na2cl2  
903 C2F2 difluoroacetylene c2f2  
904 C2Cl2 dichloroacetylene c2cl2  
905 C2Cl2+ dichloroacetylene cation c2cl2+  
906 FNO2 Nitryl fluoride fno2  
907 FONO Nitrosyl hypofluorite fono  
908 ClNO2 Nitryl chloride clno2  
909 ClONO chlorine nitrite clono  
910 BrONO Bromine nitrite brono  
911 N2F2 (Z)-Difluorodiazene n2f2_z  
912 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
913 COFCl Carbonic chloride fluoride cofcl  
914 CCl2O Phosgene cl2co  
915 Cl2CS Thiophosgene cl2cs  
916 COBr2 Carbonic dibromide cobr2  
917 BF3 Borane, trifluoro- bf3  
918 BF3- Borane, trifluoro- anion bf3-  
919 AlF3 Aluminum trifluoride alf3  
920 AlF2Cl Aluminum chloride difluoride alclf2  
921 ScF3 Scandium trifluoride ScF3  
922 AlFCl2 Aluminum dichloride fluoride alcl2f  
923 AlCl3 Aluminum trichloride alcl3  
924 BBr3 Boron tribromide bbr3  
925 AlBr3 Aluminum Bromide albr3  
926 ClO3 Chlorine trioxide clo3  
927 ClO3- chlorate anion clo3-  
928 BrO3- Bromate anion bro3-  
929 CF3 Trifluoromethyl radical cf3  
930 CF3- Trifluoromethyl anion cf3-  
931 CF3+ Trifluoromethyl cation cf3+  
932 SiF3 Silicon trifluoride radical sif3  
933 SiF3+ Silicon trifluoride cation sif3+  
934 CCl3 Trichloromethyl radical ccl3  
935 CCl3- Trichloromethyl anion ccl3-  
936 CCl3+ Trichloromethyl cation ccl3+  
937 SiCl3 trichlorosilyl radical sicl3  
938 SiCl3+ trichlorosilyl cation sicl3+  
939 FOOF Perfluoroperoxide foof  
940 ClO2F Chloryl fluoride clo2f  
941 F2SO Thionyl Fluoride f2so  
942 ClOOCl Dichlorine dioxide cloocl  
943 FSSF Difluorodisulfane fssf  
944 S2F2 Thio-thionyl fluoride s2f2  
945 SOCl2 thionyl chloride socl2  
946 SeOCl2 selenium oxychloride seocl2  
947 NF3- Nitrogen trifluoride anion nf3-  
948 NF3+ Nitrogen trifluoride cation nf3+  
949 PF3 Phosphorus trifluoride pf3  
950 AsF3 Arsenic trifluoride asf3  
951 PCl3 Phosphorus trichloride pcl3  
952 AsCl3 Arsenous trichloride ascl3  
953 PBr3 Phosphorus tribromide pbr3  
954 AsBr3 Arsenic tribromide asbr3  
955 NI3 Nitrogen triiodide ni3  
956 ClSSCl Disulfur dichloride s2cl2  
957 SF3 Sulfur trifluoride sf3  
958 ClF3 Chlorine trifluoride clf3  
959 BrF3 Bromine trifluoride brf3  
960 CHF2Cl difluorochloromethane chf2cl  
961 CHFCl2 fluorodichloromethane chfcl2  
962 CDCl3 trichloromethane-d cdcl3  
963 CHCl3 Chloroform chcl3  
964 SiHCl3 Trichlorosilane sihcl3  
965 CHFClBr fluorochlorobromomethane chfclbr  
966 CHCl2I dichloroiodomethane chcl2i  
967 CHClBr2 Methane, dibromochloro- chclbr2  
968 CHBr3 bromoform chbr3  
969 CHI3 Iodoform chi3  
970 NF3H+ protonated nitrogen trifluoride nf3h+  
971 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
972 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
973 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
974 C2H2ClF 1-chloro-1-fluoroethylene c2h2clf  
975 CHFCHCl (E)-1-chloro-2-fluoroethene chfchcle  
976 CHFCHClz (Z)-1-Chloro-2-fluoroethene chfchclz  
977 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
978 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
979 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
980 C2H2Br2 1,1-dibromoethene c2h2br2  
981 CH2FCHO Fluoroacetaldehyde ch2fcho  
982 CH3COF Acetyl fluoride ch3cof  
983 CH2ClCHO chloroacetaldehyde ch2clcho  
984 CH3COCl Acetyl Chloride ch3cocl  
985 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- ch2fch2cl  
986 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
987 CH2ClCH2Cl Ethane, 1,2-dichloro- ch2clch2cl  
988 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
989 CH2CFCH3 2-fluoropropene 2fpro  
990 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
991 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
992 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
993 CH2ClCH2OH 2-Chloroethanol ch2clch2oh  
994 CH2ClCH2OH2+ 2-chloroethanol, protonated ch2clch2oh2+  
995 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
996 CH3CHClCH3 Propane, 2-chloro- prcl2  
997 CH3CH2CH2Br n-propyl bromide prbr  
998 CH3CHBrCH3 i-propyl bromide iprbr  
999 C3H9O+ trimethyl oxonium cation c3h9o+  
1000 C5H5 cyclopentadienyl radical c5h5  
1001 C5H5- cylopentadienyl anion c5h5-  
1002 C5H6 1,3-Cyclopentadiene c542927  
1003 C5H6 1-Buten-3-yne, 2-methyl- c78808  
1004 C5H6 3-Penten-1-yne, (E)- c2004695  
1005 C5H6 3-Penten-1-yne, (Z)- c1574409  
1006 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
1007 C5H6 Cyclopropylacetylene c6746947  
1008 C5H6 Propellane propellane  
1009 C5H7 1,3-pentadienyl radical pdyl  
1010 C5H7 cyclopentenyl radical cpyl  
1011 C5H8 1,2-Butadiene, 3-methyl- c598254  
1012 C5H8 1,2-Pentadiene c591957  
1013 C5H8 1,3-Butadiene, 2-methyl- c78795  
1014 C5H8 1,3-Pentadiene, (E)- c2004708  
1015 C5H8 1,3-Pentadiene, (Z)- c1574410  
1016 C5H8 1,4-Pentadiene c591935  
1017 C5H8 1-pentyne a1pentyne  
1018 C5H8 2,3-Pentadiene c591968  
1019 C5H8 Cyclobutane, methylene- c1120565  
1020 C5H8 Cyclopentene c142290  
1021 C5H8 Ethenylcyclopropane c693867  
1022 CH3CCCH2CH3 2-Pentyne 2pentyne  
1023 C5H10 1-Butene, 2-methyl- c563462  
1024 C5H10 2-Butene, 2-methyl- c513359  
1025 C5H10 2-Pentene, (E)- c646048  
1026 C5H10 2-Pentene, (Z)- c627203  
1027 C5H10 Cyclopentane c287923  
1028 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
1029 CH2CHCH2CH2CH3 1-pentene pentene  
1030 C5H11 2-Methylbut-2-yl radical c4348350  
1031 C5H12 Butane, 2-methyl- buta2  
1032 C5H12 Pentane pentane  
1033 C5H12 Propane, 2,2-dimethyl- neopentane  
1034 Si(CH3)4 tetramethylsilane tms  
1035 N2O3 Dinitrogen trioxide n2o3  
1036 C3H2N2 Malononitrile c3h2n2  
1037 CH2N4 1H-Tetrazole 1htz  
1038 C3H3N2 imidazolyl radical im  
1039 C3H3N2- imidizolyl anion im-  
1040 C2H3N3 1H-1,2,4-Triazole c288880  
1041 C4H4N pyrrolide radical c4h4n  
1042 C4H4N- pyrrolide anion c4h4n-  
1043 C3H4N2 1H-Imidazole 1himidaz  
1044 C3H4N2 1H-Pyrazole 1hpyraz  
1045 C3H4N2 2H-Imidazole imid2h  
1046 C3H4N2 4H-Imidazole imid4h  
1047 C4H5N (E)-2-Butenenitrile c627269  
1048 C4H5N (Z)-2-Butenenitrile c1190767  
1049 C4H5N 2H-pyrrole pyrrole2  
1050 C4H5N 3H-pyrrole pyrrole3  
1051 C4H5N Cyclopropanecarbonitrile c5500210  
1052 CH2CHCH2CN Allylcyanide ch2chch2cn  
1053 C4H6N+ pyrrole, alpha-protonated appyr  
1054 C4H6N+ pyrrole, beta-protonated bppyr  
1055 C4H6N+ pyrrole, protonated ppyr  
1056 C3H6N2 3-Aminopropionitrile c151188  
1057 CH3CH(CH3)CN Propanenitrile, 2-methyl- c4h7n  
1058 CH3CH2CH2CN Butanenitrile c109740  
1059 C5H8 Bicyclo[2.1.0]pentane c185944  
1060 C5H8 Spiropentane c157404  
1061 C4H9N Cyclobutylamine cbam  
1062 C4H9N Pyrrolidine pyrrolidine  
1063 C3H10N2 1,2-Diaminopropane diampr12  
1064 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
1065 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
1066 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
1067 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
1068 NH(C2H5)2 diethylamine dea  
1069 NC4H12+ tetramethyl ammonium cation nc4h12+  
1070 C3O2+ Carbon suboxide cation c3o2+  
1071 MgCO3 Magnesium Carbonate mgco3  
1072 BeCO3 Beryllium Carbonate beco3  
1073 CaCO3 Calcium Carbonate caco3  
1074 ONONO Nitrosyl nitrite onono  
1075 PO4--- phosphate po4---  
1076 SO4-- sulfate so4--  
1077 HOONO2 peroxy nitric acid hoono2  
1078 HSO4- bisulfate anion hso4-  
1079 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
1080 C3H2O2 Propiolic acid c3h2o2  
1081 CHOCOOH oxo acetic acid oaa  
1082 H2SO4 Sulfuric acid h2so4  
1083 H2SeO4 Selenic acid h2seo4  
1084 C3H3NO Oxazole oxazole  
1085 CH3C(O)OO acetyl peroxy radical ch3coo2  
1086 CH3NO3 Methyl nitrate ch3no3  
1087 H3PO4 Phosphoric Acid h3po4  
1088 C4H4O Furan furan  
1089 C4H4O+ Furan cation furan+  
1090 CH3COCCH 3-butyn-2-one c1423605  
1091 C4H4S Thiophene furans  
1092 C3H4O2 β–Propiolactone beta  
1093 C3H4O2 2-Propenoic acid propenoic2  
1094 C3H4O2 Methyl glyoxal megly  
1095 C3H4O2 propanedial propanedial  
1096 C3H4O2 propenalol propenalol  
1097 HOCHCCHOH allenediol aldiol  
1098 C2H4O3 1,2,3-trioxolane c2h4o3  
1099 C2H4O3 trioxolane124 triox  
1100 HOCH2COOH Hydroxyacetic acid hac  
1101 CH2CHCONH2 Acrylamide c79061  
1102 CH3OCH2CN Methoxyacetonitrile c1738369  
1103 CH5N3S Hydrazinecarbothioamide c79196  
1104 H2NCH2COOH Glycine glycine  
1105 CH3SO2NH2 methanesulfonamide ch3so2nh2  
1106 C4H6O cis-2-butenal butenal2c  
1107 C4H6O Cyclobutanone cbutone  
1108 C4H6O Furan, 2,3-dihydro- furan23h  
1109 C4H6O Furan, 2,5-dihydro- furan25h  
1110 CH2CHOCHCH2 Vinyl ether vinylether  
1111 CHOCHCHCH3 2-Butenal butenal2  
1112 C4H6S Thiophene, 2,3-dihydro- thiop23h  
1113 C4H6S Thiophene, 2,5-dihydro- thiop25h  
1114 CH2CHSCHCH2 Divinyl sulfide divis  
1115 C2H6N2O Urea, methyl- c598505  
1116 C3H6O2 1,3-Dioxolane dioxolane  
1117 CH3CH2COOH Propanoic Acid propanoic  
1118 CH3COOCH3 methyl acetate aame  
1119 CH3SSSCH3 dimethyl trisulfide c2h6s3  
1120 C3H7NO dimethylformamide dmf  
1121 C3H7NO Propanamide propanam  
1122 C2H3OC2H5 Ethene, ethoxy- c109922  
1123 C4H8O Cyclobutanol c2919235  
1124 C4H8O Furan, tetrahydro- thf  
1125 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
1126 CH3COCH2CH3 2-Butanone buta2one  
1127 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
1128 CHOCH2CH2CH3 Butanal butanal  
1129 C3H8O2 1,3-Propanediol c504632  
1130 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
1131 C3H8O2 Methane, dimethoxy- c109875  
1132 C3H8O2 Propylene glycol c57556  
1133 C3H8S2 1,3-Propanedithiol c109808  
1134 C4H10O 1-Butanol butanol1  
1135 C4H10O 1-Propanol, 2-methyl- c78831  
1136 C4H10O 2-Butanol, (.+/-.)- butanol2  
1137 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
1138 C4H10O Ethoxy ethane etoet  
1139 C4H10O Propane, 2-methoxy- c598538  
1140 C4H10O+ 1-Butanol cation butanol1+  
1141 C(CH3)3SH 2-Propanethiol, 2-methyl- tbush  
1142 C2H5SC2H5 Diethyl sulfide etset  
1143 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
1144 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
1145 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
1146 FNO3 Fluorine nitrate fno3  
1147 ClONO2 Chlorine nitrate clono2  
1148 BrONO2 Bromine nitrate brono2  
1149 TiCl4 Titanium tetrachloride ticl4  
1150 ClO4- perchlorate anion clo4-  
1151 BF4- tetrafluoroboron anion bf4-  
1152 ClFO3 Perchloryl fluoride clfo3  
1153 SO2F2 Sulfuryl fluoride so2f2  
1154 SO2Cl2 Sulfuryl chloride so2cl2  
1155 F3NO Nitrogen trifluoride oxide f3no  
1156 F3PO Phosphoryl fluoride pf3o  
1157 Cl3PO Phosphoryl chloride pcl3o  
1158 CF4 Carbon tetrafluoride cf4  
1159 SiF4 Silicon tetrafluoride sif4  
1160 TiF4 Titanium tetrafluoride tif4  
1161 CFCl3 Trichloromonofluoromethane cfcl3  
1162 CCl4 Carbon tetrachloride ccl4  
1163 CCl4+ Carbon tetrachloride cation ccl4+  
1164 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
1165 SiCl4 Silane, tetrachloro- sicl4  
1166 CF3I trifluoroiodomethane cf3i  
1167 CBrCl3 Methane, bromotrichloro- cbrcl3  
1168 CBr2F2 Methane, dibromodifluoro- cbr2f2  
1169 GeCl4 Germanium Tetrachloride gecl4  
1170 CFBr3 fluorotribromomethane cfbr3  
1171 SiBr4 Silicon tetrabromide sibr4  
1172 CBr3I tribromoiododmethane cbr3i  
1173 GeBr4 Germanium tetrabromide gebr4  
1174 ClOF3 Chlorine trifluoride oxide clof3  
1175 C2HF3 Trifluoroethylene c2hf3  
1176 C2HF3+ Trifluoroethylene cation c2hf3+  
1177 CHClCCl2 Trichloroethylene chclccl2  
1178 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
1179 HClO4 perchloric acid hclo4  
1180 HSO3F Fluorosulfonic acid hso3f  
1181 CF3OH trifluoromethanol cf3oh  
1182 CHClCCHCl 1,3-dichloroallene chclcchcl  
1183 PF3CH2 phosphorane, trifluoromethylene- pf3ch2  
1184 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
1185 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
1186 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
1187 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
1188 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
1189 SiCl3CH3 methyltrichlorosilane sicl3ch3  
1190 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
1191 NH3BCl3 Amminetrichloroboron nh3bcl3  
1192 SiH3CCl3 (trichloromethyl)silane sih3ccl3  
1193 C3H5ClO Oxirane, (chloromethyl)- c106898  
1194 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
1195 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
1196 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
1197 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
1198 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
1199 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
1200 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
1201 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
1202 CH2ClCHCHCH3 2-Butene, 1-chloro- bute2cl1  
1203 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
1204 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
1205 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
1206 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
1207 C4H9F 1-fluorobutane butaf1  
1208 CH3CHFCH2CH3 2-fluorobutane butaf2  
1209 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
1210 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
1211 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
1212 CF3PH2 phosphine, (trifluoromethyl)- cf3ph2  
1213 NH3BF3 Amminetrifluoroboron nh3bf3  
1214 C6H2 hexatriyne c6h2  
1215 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
1216 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
1217 C6H4 Benzyne benzyne  
1218 C6H5 phenyl phenyl  
1219 C6H5- phenyl anion phenyl-  
1220 C6H6 2,4-Hexadiyne hexadiyne  
1221 C6H6 3,4-Dimethylenecyclobutene cb34m  
1222 C6H6 Benzene benzene  
1223 C6H6 Benzvalene bv  
1224 C6H6 Hexa-1,5-diene-3-yne hdy153  
1225 C6H6 Trimethylenecycopropane tmcp  
1226 C6H6+ Benzene cation c6h6+  
1227 C6H7+ benzene, protonated c6h7+  
1228 C6H8 (E)-hexa-1,3,5-triene c821078  
1229 C6H8 (E)-hexa-2,3,4-triene c59660650  
1230 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
1231 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
1232 C6H8 1,3-Cyclohexadiene cyhexadiene13  
1233 C6H8 1,4-Cyclohexadiene cyhexadiene14  
1234 C6H8 3-Methylenecyclopentene c930267  
1235 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
1236 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
1237 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
1238 C6H10 1,3-Hexadiene, (E)- hexdi13e  
1239 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
1240 C6H10 1,4-Hexadiene, (E)- hexdi14t  
1241 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
1242 C6H10 1,5-Hexadiene c592427  
1243 C6H10 1-Butyne, 3,3-dimethyl- c917920  
1244 C6H10 1-Hexyne hexyne1  
1245 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
1246 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
1247 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
1248 C6H10 2-Hexyne c764352  
1249 C6H10 3-Hexyne hexyne3  
1250 C6H10 cyclohexene cyclohexene  
1251 C6H10 Cyclopentene, 1-methyl- c693890  
1252 C6H10 Cyclopentene, 3-methyl- c1120623  
1253 C6H10 Cyclopentene, 4-methyl- c1759815  
1254 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
1255 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
1256 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
1257 C6H12 (E)-2-Hexene e2hexene  
1258 C6H12 (E)-3-methylpent-2-ene c616126  
1259 C6H12 (E)-hex-3-ene e3hexene  
1260 C6H12 (Z)-3-methylpent-2-ene c922623  
1261 C6H12 (Z)-hex-2-ene z2hexene  
1262 C6H12 (Z)-hex-3-ene z3hexene  
1263 C6H12 2,3-dimethylbut-1-ene c563780  
1264 C6H12 2,3-dimethyl-but-2-ene tmeet  
1265 C6H12 3-methylenepentane c760214  
1266 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
1267 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
1268 C6H12 Cyclohexane cyclohexane  
1269 C6H12 Cyclopentane, methyl- c96377  
1270 C6H12 Ethylcyclobutane c4806615  
1271 C6H12 hex-1-ene hexene1  
1272 C6H14 Butane, 2,2-dimethyl- buta22  
1273 C6H14 Butane, 2,3-dimethyl- buta23  
1274 C6H14 Hexane hexane  
1275 C6H14 Pentane, 2-methyl- penta2  
1276 C6H14 Pentane, 3-methyl- penta3  
1277 C4N2 2-Butynedinitrile c4n2  
1278 C4H2N2 Fumaronitrile c4h2n2  
1279 C2H2N4 sym-tetrazine ttz  
1280 C3H3N3 1,3,5-Triazine triazine135  
1281 CH3N5 5-Aminotetrazole c4418615  
1282 C4H4N2 1,3-Diazine diazine13  
1283 C4H4N2 Pyrazine pyrazine  
1284 C4H4N2 Pyridazine pyridazine  
1285 C4H4N2 Succinonitrile c110612  
1286 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
1287 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
1288 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
1289 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
1290 C5H5N E-2,4-pentadienenitrile bdcn  
1291 C5H5N Pyridine pyridine  
1292 B3N3H6 borazine borazine  
1293 C6H6 Fulvene fulvene  
1294 C5H6N+ Pyridinium c5h6n  
1295 C4H6N2 1H-Imidazole, 2-methyl- c693981  
1296 C5H7N (E)-2-Pentenenitrile c26294984  
1297 C5H7N (E)-3-Pentenenitrile c16529661  
1298 C5H7N (Z)-2-Pentenenitrile c25899507  
1299 C5H7N 1H-Pyrrole, 1-methyl- c96548  
1300 C5H7N Cyclobutanecarbonitrile c4426113  
1301 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
1302 C5H9N Butanenitrile, 2-methyl- c18936179  
1303 C5H9N Pentanenitrile c110598  
1304 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
1305 C6H10 Bicyclo[3.1.0]hexane c285585  
1306 C5H11N Cyclopentanamine cypentam  
1307 C5H11N Piperidine piper  
1308 C4H12N2 1,2-Butanediamine c4426486  
1309 C4H12N2 2-Methyl-1,2-propanediamine c811938  
1310 Li2CO3 Lithium Carbonate li2co3  
1311 Na2CO3 Sodium Carbonate na2co3  
1312 C2O4-- oxalate anion c2o4  
1313 MgSO4 Magnesium Sulfate mgso4  
1314 C2H2O4 Oxalic Acid oxalic  
1315 C2H3NO3 Oxamic acid oxamic  
1316 C4H4O2 2(5H)-Furanone furanone  
1317 C4H4O2 2-Oxetanone, 4-methylene- c674828  
1318 C2H4N2O2 Oxalamide oxalamide  
1319 C2H4N2S2 Ethanedithioamide c79403  
1320 C2H4CO3 Ethylene carbonate etco3  
1321 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
1322 C3H4S3 1,3-Dithiolane-2-thione c822388  
1323 C2H4O4 Formic acid dimer fadimer  
1324 C4H5NO 3-Methylisoxazole isox3m  
1325 C4H5NO Isoxazole, 5-methyl- c5765446  
1326 C4H5NS 4-Methylthiazole c693958  
1327 C2H5NO3 Nitric acid, ethyl ester c625581  
1328 C5H6O 2H-Pyran pyran2  
1329 C5H6O 2-methylfuran furan2m  
1330 C5H6O 3-Methylfuran furan3m  
1331 C5H6O Pentadienal pdal  
1332 C5H6S Thiophene, 2-methyl- c554143  
1333 C5H6S Thiophene, 3-methyl- c616444  
1334 C4H6O2 2,3-Butanedione c431038  
1335 C4H6O2 2-Propenoic acid, methyl ester c96333  
1336 C4H6O2 Crotonic Acid crot  
1337 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
1338 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
1339 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
1340 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
1341 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
1342 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
1343 C4H6OS Vinyl sulfoxide c1115157  
1344 CH6N4S Carbonothioic dihydrazide thiacarb  
1345 C2H6N2O2 (E)-Azodioxymethane c37765154  
1346 C2H6N2O2 Dimethylnitroamine c4164287  
1347 C3H6S3 1,3,5-Trithiane c3h6s3  
1348 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
1349 C2H6O3S Sulfurous acid, dimethyl ester c616422  
1350 C4H7NO 2-Pyrrolidinone c616455  
1351 C4H7NO Ethoxyacetonitrile etoaccn  
1352 C4H7NO Methacrylamide c79390  
1353 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
1354 HCONH2CN2H4 formamide aminomethanimine dimer d13  
1355 C3H7ONO Propyl nitrite prono  
1356 CH3CH(CH3)ONO Isopropyl nitrite c541424  
1357 CH3CH(NH2)COOH Alanine alanine  
1358 CH3NHCH2COOH Sarcosine sarcosine  
1359 NH2CH2CH2COOH β–alanine betaalanine  
1360 NH2COOC2H5 Urethane urethane  
1361 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
1362 C5H8O Cyclopentanone c120923  
1363 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
1364 C5H8O Methyl cyclopropyl ketone c765435  
1365 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
1366 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- c96311  
1367 NH2CONHC2H5 Urea, ethyl- c625525  
1368 C4H8O2 1,3-Dioxane dioxan13  
1369 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
1370 C4H8O2 1,4-Dioxane dioxan14  
1371 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
1372 C4H8O2 Ethyl acetate c141786  
1373 C4H8OS s-Ethyl thioacetate c625605  
1374 C3H8O3 1,2,3-Propanetriol glycerin  
1375 C3H8O2S (Methylsulfonyl)ethane c594434  
1376 C4H9NO Butanamide c541355  
1377 C4H9NO Propanamide, 2-methyl- c563837  
1378 C5H10O 2-Butanone, 3-methyl- c563804  
1379 C5H10O 2H-Pyran, tetrahydro- c142687  
1380 C5H10O 2-methylbutyraldehyde 2meba  
1381 C5H10O 2-Pentanone mpk  
1382 C5H10O Cyclopentanol c96413  
1383 C5H10O Oxetane, 3,3-dimethyl- c6921353  
1384 C5H10O Pentanal pal  
1385 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
1386 C5H10S 3-Ethylthio-1-propene c5296628  
1387 C5H10S Cyclopentanethiol c1679078  
1388 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
1389 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
1390 C4H10O2 1,1-Dimethoxyethane c534156  
1391 C4H10O2 1,3-Butanediol budiol13  
1392 C4H10O2 1,4-Butanediol budiol14  
1393 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
1394 C4H10OS Diethyl sulfoxide c70291  
1395 C4H10S2 1,4-Butanedithiol budisl14  
1396 C4H11NO Diethylhydroxylamine c3710847  
1397 C5H12O 1-Butanol, 2-methyl- c137326  
1398 C5H12O 1-Butanol, 3-methyl- c123513  
1399 C5H12O 1-Pentanol pentanol1  
1400 C5H12O 2-Butanol, 3-methyl- c598754  
1401 C5H12O 2-Pentanol peol2  
1402 C5H12O 3-Pentanol pentan3ol  
1403 C5H12O Butane, 1-methoxy- meobu  
1404 C5H12O Propane, 1-ethoxy- proet  
1405 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
1406 C5H12S 1-Butanethiol, 2-methyl- c1878188  
1407 C5H12S 1-Butanethiol, 3-methyl- c541311  
1408 C5H12S 1-Pentanethiol c110667  
1409 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
1410 C5H12S 2-Butanethiol, 2-methyl- c1679090  
1411 C5H12S 2-Butanethiol, 3-methyl- c2084186  
1412 C5H12S Butane, 1-(methylthio)- c628295  
1413 C5H12S Ethyl propyl sulfide c4110503  
1414 C5H12S Propane, 2-(ethylthio)- c5145993  
1415 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
1416 ClCOClCO Oxalyl chloride oxcl  
1417 CF3CN Acetonitrile, trifluoro- cf3cn  
1418 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
1419 B2F4 Diboron tetrafluoride b2f4  
1420 B2Cl4 Diboron tetrachloride b2cl4  
1421 C2F4 Tetrafluoroethylene c2f4  
1422 C2F4+ Tetrafluoroethylene cation c2f4+  
1423 CF2CCl2 difluorodichloroethylene cf2ccl2  
1424 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene cfclcclf  
1425 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene cfclcfcl  
1426 C2FCl3 fluorotrichloroethene c2fcl3  
1427 C2Cl4 Tetrachloroethylene c2cl4  
1428 CF3OF Trifluoromethylhypofluorite cf3of  
1429 SOF4 Sulfur tetrafluoride oxide sof4  
1430 PF5 Phosphorus pentafluoride pf5  
1431 AsF5 Arsenic pentafluoride asf5  
1432 PCl5 Phosphorus pentachloride pcl5  
1433 SF5 Sulfur pentafluoride sf5  
1434 SF5+ pentafluoro sulfur cation sf5+  
1435 SbCl5 Antimony pentachloride sbcl5  
1436 BrF5 bromine pentafluoride brf5  
1437 ClF5 chlorinepentafluoride clf5  
1438 CF3CHO trifluoroacetaldehyde cf3cho  
1439 CCl3CHO trichloroacetaldehyde ccl3cho  
1440 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- chfclchclf  
1441 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
1442 CHF2CHF2 1,1,2,2-tetrafluoroethane chf2chf2  
1443 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
1444 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR chfclchfcl  
1445 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane c2h2cl2f2  
1446 CF3COOH trifluoroacetic acid cf3cooh  
1447 C4H3ClO Furan, 2-chloro fur2cl  
1448 C4H3ClO Furan,3-chloro fur3cl  
1449 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
1450 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
1451 C4H8Cl2 1,4-Dichlorobutane c110565  
1452 C4H8Cl2 Butane, 1,2-dichloro- c616217  
1453 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
1454 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
1455 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
1456 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
1457 C5H11Cl Pentane, 1-chloro- pencl1  
1458 C4H8O2 Butanoic acid bua  
1459 C6H5CH2 benzyl radical benzyl  
1460 C7H7 cycloheptatrienyl radical c7h7  
1461 C7H7+ cycloheptatrienyl cation c7h7+  
1462 C6H5CH3 toluene toluene  
1463 C7H8 cycloheptatriene cht  
1464 C7H8 Norbornadiene norbor  
1465 C7H8 Quadricyclane qucy  
1466 C7H12 Norbornane nor  
1467 C7H14 cycloheptane c7h14  
1468 C7H16 2-methylhexane 2mhex  
1469 C7H16 3-methylhexane hex3m  
1470 C7H16 heptane heptane  
1471 C6H7N 2-Methylpyridine mp  
1472 C6H5NH2 aniline aniline  
1473 C6H13N 2-Methylpiperidine pip2m  
1474 C6H13N cyclohexanamine cham  
1475 C6H15N triethylamine tea  
1476 N2O5 Dinitrogen pentoxide n2o5  
1477 C4H2O3 Maleic Anhydride malan  
1478 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
1479 C5H4O2 furfural furfural  
1480 C6H5O phenoxy radical phenoxy  
1481 C5H5NO 2(1H)-Pyridinone c72762006  
1482 C5H5NO 2(3H)-Pyridinone c9000048  
1483 C5H5NO 2(5H)-Pyridinone c9000037  
1484 C5H5NO 2-Pyridinol c109104  
1485 C5H5NO 3(2H)-Pyridinone c9000004  
1486 C5H5NO 3(4H)-Pyridinone c9000026  
1487 C5H5NO 3(6H)-Pyridinone c9000015  
1488 C5H5NO 3-Pyridinol c109002  
1489 C5H5NO 4(1H)-Pryidinone c9000060  
1490 C5H5NO 4(3H)-Pryidinone c9000059  
1491 C5H5NO 4-Pyridinol c626642  
1492 C6H5OH phenol phenol  
1493 C6H6O 2,4-Cyclohexadienone c24599573  
1494 C6H6O 2,5-Cyclohexadienone c5664335  
1495 C6H5SH Benzenethiol phsh  
1496 HO2CCHNH2CH2OH Serine serine  
1497 C5H8O2 Acetylacetone acac  
1498 C4H8O2S Sulfolane sulfolane  
1499 C7H10 Norbornene norbornene  
1500 CH(C2H3)3 trivinyl methane tvm  
1501 C6H10O cyclohexanone chexo  
1502 C6H12O hexanal c6h12o  
1503 C3H7OC3H7 di-n-propyl ether propr  
1504 CF3COO- trifluoro acetate anion cf3coo-  
1505 CF3COF trifluoroacetyl fluoride cf3cof  
1506 CF3COCl trifluoroacetyl chloride cf3cocl  
1507 PF6 Hexafluorophosphate neutral pf6  
1508 PF6- Hexafluorophosphate ion pf6-  
1509 SeF6 Selenium hexafluoride sef6  
1510 SF5Cl sulfur chloropentafluoride sf5cl  
1511 CF3CHF2 pentafluoroethane cf3chf2  
1512 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
1513 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
1514 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
1515 CCl3CHCl2 pentachloroethane ccl3chcl2  
1516 C6H5F Fluorobenzene bzf  
1517 C6H5Cl chlorobenzene bzcl  
1518 C6H5Br bromobenzene bzbr  
1519 C8H6 Calicene calicene  
1520 C6H5CCH phenylacetylene phac  
1521 C8H6 benzocyclobutadiene bcbd  
1522 C8H6 Pentalene pentalene  
1523 C6H5CHCH2 Styrene styrene  
1524 C8H8 cubane cubane  
1525 C8H8 cyclooctatetraene cot  
1526 C6H5CH2CH3 Ethylbenzene etbz  
1527 CH3C6H4CH3 meta-xylene mxylene  
1528 CH3C6H4CH3 paraxylene pxylene  
1529 C8H14 Bicyclo[2.2.2]octane bico222  
1530 C8H16 cyclooctane cyclooct  
1531 (CH3)3CC(CH3)3 tetramethylbutane tmb  
1532 C8H18 Octane c8h18  
1533 C6H5CN phenyl cyanide phcn  
1534 C6H12N2 Triethylenediamine ted  
1535 C4O4-- squarate dianion c4o4--  
1536 S4N4 Tetrasulfur tetranitride s4n4  
1537 S8 Octasulfur s8  
1538 C6H4O2 parabenzoquinone pbq  
1539 C4H4N2O2 Uracil uracil  
1540 C6H5OCH3 Anisole anisole  
1541 C5H9NO2 Proline proline  
1542 C6H12O2 Methyl pivalate c598981  
1543 C6H12O2 Hexanoic acid hexa  
1544 C4F4 tetrafluorcyclobutadiene c4f4  
1545 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- al2cl6  
1546 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
1547 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
1548 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
1549 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
1550 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
1551 C2F6 hexafluoroethane c2f6  
1552 IF7 Iodine heptafluoride if7  
1553 C6H4F2 metadifluorobenzene mdfb  
1554 C6H4F2 orthodifluorobenzene odfb  
1555 C6H4F2 1,4-difluorobenzene pdfb  
1556 C6H4Cl2 1,2-dichlorobenzene dcb12  
1557 C6H4Cl2 1,3-dichlorobenzene dcb13  
1558 C6H4Cl2 1,4-dichlorobenzene dcb14  
1559 C6H5NO nitrosobenzene bzno  
1560 C9H8 Indene indene  
1561 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
1562 C9H12 n-propyl benzene prbz  
1563 C9H20 Nonane nonane  
1564 C(CN)4 tetracyanomethane c5n4  
1565 C5H4N4 purine purine  
1566 C8H7N Indole indole  
1567 C3H3N3O3 cyanuric acid cyanuric  
1568 C6H5NO2 Nitrobenzene c6h5no2  
1569 C6H5COOH benzoic acid benzo  
1570 CH3COC6H5 acetophenone acph  
1571 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
1572 C6H3F3 Benzene trifluoride 123 bzf3a  
1573 C10H8 Azulene azu  
1574 C10H8 naphthalene naph  
1575 C10H16 adamantane adamantane  
1576 C6N4 Tetracyanoethylene tcne  
1577 C6N4- tetracyanoethylene anion tcne-  
1578 C10H22 Decane decane  
1579 C4F6 perfluorobutadiene c4f6  
1580 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
1581 C3F8 perfluoropropane c3f8  
1582 Fe(CO)5 Iron pentacarbonyl ipc  
1583 Fe(C5H5)2 ferrocene fecp2  
1584 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1585 C12H8 Acenaphthylene acenaph  
1586 C12H8 biphenylene biph  
1587 C12H10 biphenyl biphenyl  
1588 C12H10 Heptalene heptalene  
1589 C6H12O6 Inositol inositol  
1590 C6F6 hexafluorobenzene c6f6  
1591 S2F10 disulphur decafluoride s2f10  
1592 C13H10 Fluorene fluorene  
1593 C14H10 Anthracene anth  
1594 C14H10 Phenanthrene phenanthrene  
1595 C14H14 Bibenzyl bibenzyl  
1596 C12H10N2 azobenzene azobenzene  
1597 C6H5COC6H5 benzophenone benzophenone  
1598 C16H10 Pyrene pyrene  
1599 C18H12 Tetracene tetracene  
1600 C19H16 Triphenylmethane tpm  
1601 C24H12 Coronene coronene  
1602 C60 Buckminsterfullerene c60