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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 HSEh1PBE /aug-cc-pVTZ

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count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 H2 Hydrogen diatomic 1ΣgD∞h
4 H2- hydrogen diatomic anion 2Σu+D∞h
5 H2+ Hydrogen cation 2Σg+D∞h
6 He Helium atom 1SKh
7 He Helium atom   
8 He+ Helium atom cation 2SKh
9 HeH+ Helium hydride cation 1ΣC∞v
10 He2+ helium diatomic cation 2ΣuD∞h
11 Li Lithium atom 2SKh
12 Li- Lithium atom anion 1SKh
13 Li+ Lithium atom cation 1SKh
14 Na Sodium atom 2SKh
15 Na+ Sodium atom cation 1SKh
16 LiH Lithium Hydride 1ΣC∞v
17 LiH+ lithium hydride cation 2ΣC∞v
18 NaH sodium hydride 1ΣC∞v
19 NaH+ sodium hydride cation 2ΣC∞v
20 CuH Copper monohydride 1ΣC∞v
21 Be Beryllium atom 1SKh
22 Be+ Beryllium atom cation 2SKh
23 Mg Magnesium atom 1SKh
24 Mg+ Magnesium atom cation 2SKh
25 BeH beryllium monohydride 2ΣC∞v
26 MgH magnesium monohydride 2ΣC∞v
27 TiH Titanium monohydride 4ΦC∞v
28 ZnH+ Zinc, protonated   
29 BeH2 beryllium dihydride 1ΣgD∞h
30 BeH2+ Beryllium dihydride cation 2ΣC∞v
31 BeH2+ Beryllium dihydride cation 2ΣuD∞h
32 BeH2+ Beryllium dihydride cation   
33 MgH2 magnesium dihydride 1ΣgD∞h
34 B Boron atom 2PKh
35 B Boron atom 4PKh
36 B+ Boron atom cation 1SKh
37 Al Aluminum atom 2PKh
38 Al- Aluminum atom anion 3PKh
39 Al+ Aluminum atom cation 1SKh
40 Sc Scandium atom 2DKh
41 Sc+ Scandium cation 3DKh
42 Ga Gallium atom 2P 
43 Ga- Gallium atom anion 3POh
44 Ga+ Gallium atom cation 1S 
45 BH Boron monohydride 1ΣC∞v
46 BH Boron monohydride 3ΠC∞v
47 BH- boron monohydride anion 4ΣC∞v
48 ScH Scandium monohydride 1ΣC∞v
49 ScH+ Scandium monohydride cation 2ΣC∞v
50 GaH Gallium monohydride 1ΣC∞v
51 GaH+ Gallium monohydride cation 2ΣC∞v
52 BH2- boron dihydride anion 3B1C2v
53 BH2- boron dihydride anion 1A1C2v
54 BH2+ Boron dihydride cation 1ΣgD∞h
55 BH3 boron trihydride 1A1'D3h
56 BH3+ boron trihydride cation 2B2C2v
57 BH3+ boron trihydride cation  C2v
58 AlH3 aluminum trihydride 1A1'D3h
59 AlH3- aluminum trihydride anion  C3v
60 ScH3 Scandium trihydride 1A1'D3h
61 ScH3 Scandium trihydride 1A1C3v
62 GaH3 Gallium trihydride 1A1'D3h
63 BH4 borohydride 2B2C2v
64 BH4- borohydride anion 1A1Td
65 C Carbon atom 3P0Kh
66 C Carbon atom 3P1Kh
67 C- Carbon atom anion 2DKh
68 C+ Carbon atom cation 2PKh
69 Si Silicon atom 3PKh
70 Si Silicon atom 1SKh
71 Si- Silicon atom anion 4SKh
72 Si+ Silicon atom cation 2PKh
73 Ge Germanium atom 3PKh
74 Ge- Germanium anion 4SKh
75 Ge+ Germanium cation 2PKh
76 CH Methylidyne 2Π1/2C∞v
77 SiH Silylidyne 2ΠC∞v
78 SiH- silicon monohydride anion 3ΣC∞v
79 SiH+ silicon monohydride cation 1ΣC∞v
80 GeH germylidene 2ΠC∞v
81 GeH+ Germaniun monohyrdide cation 1ΣC∞v
82 CH2 Methylene 3B1C2v
83 CH2 Methylene 3ΣGD∞h
84 CH2 Methylene 1A1C2v
85 CH2- methylene anion 2B1C2v
86 CH2+ methylene cation 2A1C2v
87 CH2+ methylene cation 2ΠD∞h
88 SiH2 silicon dihydride 1A1C2v
89 SiH2 silicon dihydride 3B1C2v
90 GeH2 germylene 1A1C2v
91 GeH2- germylene anion 2B1C2v
92 CH3 Methyl radical 2A1D3h
93 CH3- methyl anion 1A1C3v
94 CH3+ methyl cation 1A1'D3h
95 SiH3 Silyl radical 2A1C3v
96 SiH3+ Silyl cation 1A1'D3h
97 GeH3 Germyl radical 2A1C3v
98 GeH3+ germyl cation 1A1'D3h
99 CD4 methane-d4 1A1Td
100 CH2D2 methane-d2 1A1C2v
101 CH3D methane-d 1A1C3v
102 CH4 Methane 1A1Td
103 CH4- Methane anion 2A1Td
104 CH4- Methane anion 2A1C3v
105 CHD3 methane-d3 1A1C3v
106 SiH2D2 silane-d2   
107 SiH4 Silane 1A1Td
108 GeH4 Germane 1A1Td
109 SiH5+ Silane, protonated   
110 N Nitrogen atom 4SKh
111 N Nitrogen atom 2DKh
112 N+ Nitrogen atom cation 3PKh
113 P Phosphorus atom 4SKh
114 V Vanadium atom 4FKh
115 V+ Vanadium atom cation 5DKh
116 As Arsenic atomic 4SKh
117 As- Arsenic anion 3PKh
118 As+ Arsenic cation 3PKh
119 PH phosphorus monohydride 3Σ-C∞v
120 AsH Arsenic monohydride 3ΣC∞v
121 AsH Arsenic monohydride 1ΣC∞v
122 AsH+ Arsenic monohydride cation 2ΠC∞v
123 NH2 Amino radical 2B1C2v
124 NH2+ Amino cation 3B1C2v
125 NH2+ Amino cation 1A1C2v
126 AsH2+ Arsenic dihydride cation 1A1C2v
127 NH3 Ammonia 1A1C3v
128 NH3- Ammonia anion 2A1C3v
129 NH3+ ammonia cation 2A2"D3h
130 PH3 Phosphine 1A1C3v
131 PH3+ Phosphine cation 2A1C3v
132 AsH3 Arsine 1A1C3v
133 AsH3+ Arsine cation 2A1C3v
134 AsH4+ Arsonium   
135 NH4 Ammonium radical   
136 NH4+ ammonium cation 1A1Td
137 PH4 Phosphoranyl radical   
138 PH4+ phosphonium cation   
139 O Oxygen atom 3SKh
140 O+ Oxygen atom cation 4SKh
141 S Sulfur atom 3PKh
142 S Sulfur atom   
143 S- Sulfur atom anion 2PKh
144 S+ Sulfur atom cation 4SKh
145 Se Selenium atom 3PKh
146 Se- Selenium atom anion 2PKh
147 Se+ Selenium atom cation 4SKh
148 OH Hydroxyl radical 2ΠC∞v
149 OH- hydroxide anion 1ΣC∞v
150 OH+ hydoxyl cation 3ΣC∞v
151 HS Mercapto radical 2ΠC∞v
152 HS- mercapto anion 1ΣC∞v
153 HS+ sulfur monohydride cation 3ΣC∞v
154 CrH Chromium hydride 6ΣC∞v
155 CrH+ Chromium hydride cation 5ΣC∞v
156 HSe Selenium monohydride 2ΠC∞v
157 HSe- selenium monohydride anion 1ΣC∞v
158 HSe+ selenium monohydride cation 3ΣC∞v
159 H2O Water 1A1C2v
160 H2O- water anion 2A1C2v
161 H2O- water anion 2A'Cs
162 H2O+ water cation 2B1C2v
163 HDO Water-d1 1A1C2v
164 H2S Hydrogen sulfide 1A1C2v
165 H2S- Hydrogen sulfide anion 2A'Cs
166 H2S+ Hydrogen sulfide cation 2B1C2v
167 H2Se Hydrogen selenide 1A1C2v
168 H2Se+ Hydrogen selenide cation 2B1C2v
169 H3O+ hydronium cation 1A1C3v
170 H3S+ Sulfonium cation 1A1C3v
171 H3Se+ Hydrogen Selenide, protonated 1A1C3v
172 F Fluorine atom 2PKh
173 F- Fluorine atom anion 1SKh
174 F+ Fluorine atom cation 3SKh
175 F+ Fluorine atom cation 1DKh
176 Cl Chlorine atom 2PKh
177 Cl- Chlorine atom anion 1SKh
178 Cl+ Chlorine atom cation 3PKh
179 Cl+ Chlorine atom cation 1DKh
180 Br Bromine atom 2PKh
181 Br- Bromine atom anion 1SKh
182 Br+ Bromine atom cation 3PKh
183 HF Hydrogen fluoride 1ΣC∞v
184 HF- hydrogen fluoride anion 2ΣC∞v
185 HF+ hydrogen fluoride cation 2ΠC∞v
186 HCl Hydrogen chloride 1ΣC∞v
187 HCl- hydrogen chloride anion 2ΣC∞v
188 HCl+ hydrogen chloride cation 2ΠC∞v
189 HBr hydrogen bromide 1ΣC∞v
190 HBr- hydrogen bromide anion 2ΣC∞v
191 HBr+ hydrogen bromide cation 2ΠC∞v
192 H2Cl+ dihydrogen monochloride cation 1A1C2v
193 H2Br+ protonated hydrogen bromide 2A1C2v
194 Ne Neon atom 1SKh
195 Ne Neon atom   
196 Ne+ Neon atom cation 2PKh
197 Ar Argon atom 1SKh
198 Kr Krypton atom 1SKh
199 Kr+ Krypton cation 2PKh
200 HeLi+ Helium Lithium cation   
201 NeH neon hydrogen 2ΣC∞v
202 ArH+ Argon hydride cation 1ΣC∞v
203 KrH+ Protonated Krypton 1ΣC∞v
204 H2Ar H2 Ar dimer 1ΣC∞v
205 Li2 Lithium diatomic 1ΣgD∞v
206 NaLi lithium sodium 1ΣC∞v
207 Na2 Sodium diatomic 1ΣgD∞h
208 Na2- sodium diatomic anion 2ΣuD∞h
209 Na2+ sodium diatomic cation 2ΣgD∞h
210 LiBe Lithium Beryllium 2ΣC∞v
211 LiMg Lithium magnesium 2ΣC∞v
212 NaBe Sodium Beryllium 2ΣC∞v
213 NaMg Sodium Magnesium 2ΣC∞v
214 Be2 Beryllium diatomic 1ΣgD∞h
215 Be2 Beryllium diatomic 3ΠgD∞h
216 BeMg Beryllium Magnesium 1ΣC∞v
217 Mg2 Magnesium diatomic 1ΣgD∞h
218 LiB Lithium boride 3ΠC∞v
219 LiAl Lithium Aluminum   
220 NaAl Sodium aluminum 1ΣC∞v
221 BeB Beryllium monoboride 2ΠC∞v
222 B2 Boron diatomic 3ΣgD∞h
223 B2 Boron diatomic 1ΣgD∞h
224 B2 Boron diatomic 5ΣuD∞h
225 B2+ Boron diatomic cation 2ΠD∞h
226 BAl Boron Aluminum 3ΣC∞v
227 BGa Boron Gallium 3ΣC∞v
228 AlGa Aluminum Gallium 3ΣC∞v
229 AlGa Aluminum Gallium 1ΣC∞v
230 Ga2 Gallium diatomic 3Piu 
231 HBBH Diborane(2) 3ΣGD∞h
232 LiBH4 Lithium borohydride 1A1C3v
233 B2H4 Diborane(4) D2d 1A1D2d
234 HBHHBH Diborane(4) C2V 1A1C2v
235 B2H6 Diborane 1AgD2h
236 B2H6+ Diborane cation   
237 Al2H6 dialane 1AGD2h
238 Ga2H6 digallane 1AGD2h
239 LiC Lithium Carbide 4ΣC∞v
240 BeC Beryllium Carbide 3Σ-C∞v
241 BeC Beryllium Carbide   
242 BC boron monocarbide 4Σ-C∞v
243 AlC Aluminum carbide 4ΣC∞v
244 BSi Boron silicide 4ΣC∞v
245 BSi Boron silicide 2ΣC∞v
246 C2 Carbon diatomic 1Σg+D∞h
247 C2 Carbon diatomic 3Σg- 
248 C2+ carbon diatomic cation 4ΣgD∞h
249 SiC silicon monocarbide 3ΣC∞v
250 SiC silicon monocarbide 1ΣC∞v
251 GeC Germanium monocarbide 1ΣC∞v
252 GeC Germanium monocarbide   
253 SiGe Silicon Germanium   
254 Ge2 Germanium diatomic 3ΣgD∞h
255 Ge2 Germanium diatomic 1ΣGD∞h
256 C2H Ethynyl radical 2ΣC∞v
257 C2H- Ethynyl anion 1ΣC∞v
258 C2H2 Acetylene 1ΣgD∞h
259 C2H2+ acetylene cation 2ΠuD∞h
260 C2H2+ acetylene cation   
261 CCH2 vinylidene 3B2C2v
262 H2CC- vinylidene anion   
263 HCCH- acetylene anion   
264 HCCH- acetylene anion   
265 Si2H2 disilyne   
266 Si2H2 disilyne   
267 Si2H2 disilyne   
268 Si2H2 disilyne   
269 CH3Li methyl lithium 1A1C3v
270 CH2BH methyleneborane 1A1C2v
271 C2H3 vinyl 2A'Cs
272 C2H3- vinyl anion 1A'Cs
273 C2H3+ vinyl cation 1A1C2V bridging H
274 C2H3+ vinyl cation 1A1C2V HCCH2
275 C2H4 Ethylene 1AgD2h
276 C2H4- Ethylene anion 2AgC2h
277 C2H4+ Ethylene cation 2B3D2
278 Si2H4 Disilene   
279 Si2H4 Disilene   
280 Si2H4 Disilene   
281 CH3BH2 methylborane 1A'Cs
282 C2H5 Ethyl radical 2A'Cs
283 C2H5- Ethyl anion 1A'Cs
284 C2H6 Ethane 1A1gD3d
285 C2H6 Ethane 1A1'D3h
286 C2H6+ ethane cation 2BgC2h
287 C2H6+ ethane cation 2AgCi
288 Si2H6 disilane 1EuD3d
289 GeH3CH3 methyl germane 1A1C3v
290 C2H7+ Ethane, protonated 1AC2
291 LiN Lithium Nitride 3ΣC∞v
292 LiP Lithium monophosphide   
293 LiP Lithium monophosphide   
294 BeN Beryllium mononitride 4ΣC∞v
295 BeN+ Beryllium mononitride cation 3ΣC∞v
296 BeN+ Beryllium mononitride cation 1ΣC∞v
297 MgN Magnesium Nitride   
298 MgN Magnesium Nitride   
299 BP Boron monophosphide 3ΠC∞v
300 BP Boron monophosphide 1ΣC∞v
301 AlP Aluminum monophosphide 3ΣC∞v
302 AlP Aluminum monophosphide 3ΠC∞v
303 AlP Aluminum monophosphide 1ΣC∞v
304 GaN Gallium mononitride 3ΠC∞v
305 GaN Gallium mononitride 1ΣC∞v
306 GaP Gallium monophosphide 3ΣC∞v
307 GaP Gallium monophosphide 1ΣC∞v
308 GaAs Gallium arsenide 3Π 
309 GaAs Gallium arsenide 1Σ 
310 BN boron nitride 3ΠC∞v
311 BN boron nitride 1ΣC∞v
312 CN Cyano radical 2ΣC∞v
313 CN- cyanide anion 1ΣC∞v
314 SiP Silicon monophosphide 2ΠC∞v
315 N2 Nitrogen diatomic 1ΣgD∞h
316 N2 Nitrogen diatomic   
317 N2- nitrogen diatomic anion 2ΠgD∞h
318 N2+ diatomic nitrogen cation 2ΣgD∞h
319 PN Phosphorus mononitride 1ΣC∞v
320 P2 Phosphorus diatomic 1ΣgD∞h
321 AsN Arsenic mononitride 1ΣC∞v
322 AsP Arsenic monophosphide 1ΣC∞v
323 HCN Hydrogen cyanide 1ΣC∞v
324 HCN+ hydrogen cyanide cation 2ΠC∞v
325 HNC+ hydrogen isocyanide cation   
326 HCP+ Phosphaethyne cation   
327 NNH+ Dinitrogen monohydride cation 1ΣC∞v
328 LiNH2 lithium amide   
329 HBNH Boranimine 1ΣC∞v
330 CNH2 Aminomethylidyne radical 2B2C2v
331 H2CN Dihydrogen cyanide radical 2B2C2v
332 HCNH methyleneazane 2A'CS cis
333 HCNH methyleneazane 2A'CS trans
334 H2NN Isodiazene   
335 N2H2 (E)-diazene 1AgC2h
336 N2H2 (Z)-Diazene 1A1C2v
337 N2H2+ trans-diazene cation 2AGC2h
338 CH2NH Methanimine 1A'Cs
339 CH2NH+ Methanimine cation   
340 CHNH2 aminomethylene   
341 CHNH2+ Aminocarbene cation   
342 CH2PH Phosphaethene 1A'Cs
343 BH2NH2 Boranamine   
344 CH2NH2+ methyleneamine cation 1A1C2v
345 N2H4 Hydrazine 1AC2
346 N2H4+ hydrazine cation 2AGC2h
347 CH3NH2 methyl amine 1A'Cs
348 CH3NH2+ methyl amine cation 2A'Cs
349 SiH3NH2 Silane, amino   
350 N2H5+ protonated hydrazine 1A'Cs
351 BH3PH3 borane phosphine   
352 BH3NH3 borane ammonia 1A1C3v
353 CH3NH3 methyl ammonium radical 2A1C3v
354 CH3PH3+ methyl phosphine, protonated 1A1C3v
355 NH3NH3 Ammonia Dimer 1AgC2h
356 NH3NH3 Ammonia Dimer 1A'Cs
357 N2H7+ ammonia ammonium dimer   
358 LiO lithium oxide 2ΣC∞v
359 LiS Lithium monosulfide 2ΠC∞v
360 LiS+ Lithium sulfide cation 3ΣC∞v
361 NaO sodium monoxide 2ΣC∞v
362 NaS Sodium sulfide 2ΠC∞v
363 LiSe Lithium monoselenide   
364 BeO beryllium oxide 1ΣC∞v
365 BeO+ Beryllium monoxide cation 2ΠC∞v
366 BO boron monoxide 2ΣC∞v
367 ScO Scandium monoxide 2ΣC∞v
368 GaO Gallium monoxide 2ΣC∞v
369 GaS Gallium monosulfide   
370 CO Carbon monoxide 1ΣC∞v
371 CO Carbon monoxide 3ΠC∞v
372 CO- carbon monoxide anion 2ΠC∞v
373 CO+ carbon monoxide cation 2ΣC∞v
374 SiO Silicon monoxide 1ΣC∞v
375 SiS silicon monosulfide 1ΣC∞v
376 TiO Titanium monoxide 3ΔC∞v
377 CSe Carbon monoselenide 1ΣC∞v
378 GeO Germanium monoxide 1ΣC∞v
379 GeO+ Germanium monoxide cation 2ΣC∞v
380 GeS Germanium monosulfide 1ΣC∞v
381 SiSe Silicon Monoselenide   
382 SiSe+ Silicon Monoselenide cation   
383 GeSe Germanium monoselenide   
384 NO Nitric oxide 2ΠC∞v
385 NO- nitric oxide anion 3ΣC∞v
386 NO+ nitric oxide cation 1ΣC∞v
387 NS Mononitrogen monosulfide 2ΠC∞v
388 NS- nitrogen sulfide anion 3ΣC∞v
389 PO Phosphorus monoxide 2ΠC∞v
390 PS phosphorus sulfide 2ΣC∞v
391 VO Vanadium monoxide 4Σ- 
392 NSe Nitrogen monoselenide 2ΠC∞v
393 AsS Arsenic monosulfide 2ΠC∞v
394 PSe Phosphorus monoselenide 2ΠC∞v
395 AsSe Arsenic monoselenide 2ΠC∞v
396 O2 Oxygen diatomic 3ΣgD∞h
397 O2 Oxygen diatomic 1ΔgD∞h
398 O2- oxygen diatomic anion 2ΠD∞h
399 O2-- dioxygen dianion   
400 O2+ diatomic oxygen cation 2ΠgD∞h
401 SO Sulfur monoxide 3ΣC∞v
402 SO Sulfur monoxide 1ΣC∞v
403 SO+ sulfur monoxide cation 2ΠC∞v
404 S2 Sulfur diatomic 3ΣgD∞h
405 SeO Selenium monoxide 3ΣC∞v
406 Se2 Selenium diatomic 3ΣgD∞h
407 LiOH lithium hydroxide 1ΣC∞v
408 BeOH beryllium monohydroxide 2A'Cs
409 BeOH beryllium monohydroxide 2ΣC∞v
410 HBO Boron hydride oxide 1ΣC∞v
411 HBS hydrogen boron sulfide 1ΣC∞v
412 COH Hydroxymethylidyne   
413 COH+ Carbon Monoxide, protonated 1ΣC∞v
414 HCO Formyl radical 2A'Cs
415 HCO- formyl anion 1A'Cs
416 HCO+ Formyl cation 1ΣC∞v
417 HNO Nitrosyl hydride 1A'Cs
418 HNO+ Nitrosyl hydride cation 2A'Cs
419 NOH Hydroxyimidogen 3A"Cs
420 NOH+ O-protonated nitric oxide 2A'Cs
421 HNS- Sulfur imide anion 2ACs
422 HO2 Hydroperoxy radical 2A"Cs
423 HO2+ Hydroperoxy cation 3A"Cs
424 HSO+ Sulfur Monoxide, S-protonated   
425 SOH Sulfur Hydroxide   
426 SOH+ Sulfur Monoxide, protonated   
427 HS2 Thiosulfeno radical 2A"Cs
428 H2CO Formaldehyde 1A1C2v
429 H2CO- formaldehyde anion 2A'Cs
430 H2CO- formaldehyde anion   
431 H2CO+ formaldehyde cation 2B2C2v
432 HOCH hydroxycarbene 1A'CS trans
433 HOCH hydroxycarbene 1A'CS cis
434 H2CS Thioformaldehyde 1A1C2v
435 H2CS- thioformaldehyde anion   
436 H2CS- thioformaldehyde anion   
437 H2CS+ thioformaldehyde cation 2B2C2v
438 H2CSe Selenoformaldehyde   
439 H2NO nitroxide 2B1C2v
440 H2NO nitroxide 2A'Cs
441 H2O2 Hydrogen peroxide 1AC2
442 H2O2 Hydrogen peroxide 1AgC2h
443 H2O2+ Hydrogen peroxide cation 2A1C2v
444 H2OO water oxide   
445 HOSH hydrogen thioperoxide   
446 H2S2 Disulfane 1AC2
447 H2S2+ hydrogen disulfide cation 2BgC2h
448 H2Se2 hydrogen diselenide   
449 CH2OH Hydroxymethyl radical 2AC1
450 CH2OH+ hydroxymethyl cation 1A'Cs
451 CH3O- methoxy anion 1A1C3v
452 CH3O+ Methoxy cation 3A1C3v
453 H2CSH+ Thioformaldehyde, protonated 1A'Cs
454 NH2OH hydroxylamine 1A'Cs
455 NH2OH+ Hydroxylamine cation   
456 NH3O Ammonia Oxide 1A1C3v
457 H2POH Phosphinous acid 1A1'CS trans
458 H2POH Phosphinous acid 1A1'CS cis
459 H3PO Phosphine oxide 1A1C3v
460 NH2SH Thiohydroxylamine   
461 NH2SH Thiohydroxylamine   
462 NH3S sulfidoazane   
463 H3O2+ hydrogen peroxide, protonated 1A'Cs
464 CH3OH Methyl alcohol 1A'Cs
465 CH3OH- Methyl alcohol anion 2A'Cs
466 CH3OH- Methyl alcohol anion 2A'CS eclipsed
467 CH3OH+ Methyl alcohol cation 2A"Cs
468 CH3OH+ Methyl alcohol cation 2AC1
469 CH3SH Methanethiol 1A'Cs
470 CH3SH+ Methanethiol cation 2A"Cs
471 SiH3OH silanol   
472 NH2OH2+ protonated hydroxylamine   
473 NH3OH+ N-protonated hydroxylamine   
474 H2OH2O water dimer 1A'Cs
475 CH3OH2+ Methanol, protonated 1A'Cs
476 CH3SH2+ protonated methylsulfide 1A'Cs
477 H5O2+ Dihydroxonium ion 1AC2
478 LiF lithium fluoride 1ΣC∞v
479 LiCl lithium chloride 1ΣC∞v
480 NaF sodium fluoride 1ΣC∞v
481 NaF+ sodium fluoride cation 2ΣC∞v
482 NaCl Sodium Chloride 1ΣC∞v
483 LiBr Lithium Bromide 1ΣC∞v
484 LiF+ lithium fluoride cation 2ΠC∞v
485 BeF- Beryllium monofluoride anion 1ΣC∞v
486 MgF+ magnesium fluoride cation 1ΣC∞v
487 TiCl Titanium Monochloride 4ΣC∞v
488 ZnF Zinc monofluoride 2ΣC∞v
489 BF Boron monofluoride 1ΣC∞v
490 AlF Aluminum monofluoride 1Σ+C∞v
491 AlCl Aluminum monochloride 1ΣC∞v
492 ScF Scandium monofluoride 1ΣC∞v
493 BBr Boron monobromide 1ΣC∞v
494 GaF Gallium monofluoride 1ΣC∞v
495 GaF+ Gallium monofluoride cation 2ΣC∞v
496 AlBr Aluminum monobromide   
497 GaCl Gallium monochloride 1ΣGC∞v
498 GaCl+ Gallium monochloride cation 2ΣC∞v
499 GaBr Gallium monobromide   
500 CF Fluoromethylidyne 2ΠC∞v
501 SiF silicon monofluoride 2ΠC∞v
502 SiF- silicon monofluoride anion 3ΣC∞v
503 SiF+ silicon monofluoride cation 1ΣC∞v
504 SiCl Clorosilylidyne 2ΠC∞v
505 CBr Carbon monobromide 2ΠC∞v
506 GeF Germanium monofluoride 2ΠC∞v
507 GeF+ Germanium monofluoride cation 1ΣC∞v
508 GeCl Germanium monochloride 2ΠC∞v
509 GeCl+ Germanium monochloride cation   
510 SiBr Silicon monobromide 2ΠC∞v
511 SiBr+ Silicon monobromide cation   
512 NCl nitrogen monochloride 3ΣC∞v
513 AsF Arsenic monofluoride 3ΣC∞v
514 AsF Arsenic monofluoride 1ΔC∞v
515 NBr nitrogen monobromide 3Σ-C∞v
516 AsCl Arsenic monochloride 3ΣC∞v
517 PBr Phosphorus monobromide   
518 FO Oxygen monofluoride 2ΠC∞v
519 ClO Monochlorine monoxide 2ΠC∞v
520 ClO+ chlorine monoxide cation 3ΣC∞v
521 SF Monosulfur monofluoride 2ΠC∞v
522 SF+ sulfur monofluoride cation 3ΣC∞v
523 SCl sulfur monochloride 2ΠC∞v
524 SCl+ sulfur monochloride cation 3ΣgC∞v
525 BrO Bromine monoxide 2ΠC∞v
526 BrO- Bromine monoxide anion 1ΣC∞v
527 BrO+ Bromine monoxide cation   
528 SeF Selenium monofluoride 2ΠC∞v
529 SBr Sulfur monobromide radical   
530 SBr+ Sulfur monobromide cation   
531 SeCl Selenium monochloride 2ΠC∞v
532 SeBr Selenium monobromide   
533 BrCl Bromine monochloride 1ΣC∞v
534 F2 Fluorine diatomic 1ΣgD∞h
535 F2- flourine diatomic anion 2ΣuD∞h
536 F2+ flourine diatomic cation 2ΠgD∞h
537 ClF Chlorine monofluoride 1Σ+C∞v
538 ClF+ clorine monofluoride cation 2ΠC∞v
539 Cl2 Chlorine diatomic 1ΣgD∞h
540 Cl2- chlorine diatomic anion 2ΣuD∞h
541 Cl2+ chlorine diatomic cation 2ΠgD∞h
542 BrF Bromine monofluoride 1ΣC∞v
543 Br2 Bromine diatomic 1ΣgD∞h
544 Br2- bromine diatomic anion 2ΣuD∞h
545 Br2+ bromine diatomic cation 2ΠgD∞h
546 HCF Fluoromethylene 1A'Cs
547 HCF Fluoromethylene 3A"Cs
548 HCCl Chloromethylene 1A'Cs
549 HCCl Chloromethylene 3A"Cs
550 HSiF fluorosilylene   
551 HSiCl Chlorosilylene   
552 HSiBr monobromosilylene   
553 CHBr bromomethylene 1A'Cs
554 CHBr bromomethylene 3A"Cs
555 HOF Hypofluorous acid 1A'Cs
556 HOCl hypochlorous acid 1A'Cs
557 HOCl+ hypochlorous acid cation   
558 HOBr Hypobromous acid 1A'Cs
559 HOBr+ Hypobromous acid cation 2A"Cs
560 F2H+ Fluorine, protonated 1A'Cs
561 FHF- Hydrogen difluoride anion 1ΣgD∞h
562 ClFH+ Chlorine fluoride, F-protonated   
563 FClH+ Chlorine fluoride, Cl-protonated   
564 Cl2H+ Chlorine, protonated 1A'Cs
565 CH2Br bromomethyl radical 2A'Cs
566 CH2Br bromomethyl radical   
567 CH2F fluoromethyl radical 2ACs
568 CH2F+ fluoromethyl cation   
569 CH2Cl+ chloromethyl cation   
570 CH2Cl chloromethyl radical 2A'Cs
571 CH2Cl chloromethyl radical 2B1C2v
572 NH2Cl chloramine 1A'Cs
573 CH3F+ methyl fluoride cation   
574 CD3F methylfluoride-d3 1A1C3v
575 CH3F Methyl fluoride 1A1C3v
576 CD3Cl methyl chloride d3 1A1C3v
577 CH3Cl Methyl chloride 1A1C3v
578 CH3Cl+ Methyl chloride cation   
579 SiH3F monofluorosilane 1A1C3v
580 SiH3Cl chlorosilane 1A1C1
581 CH3Br methyl bromide 1A1C3v
582 GeH3F monofluorogermane   
583 GeH3Cl monochlorogermane   
584 SiH3Br bromosilane 1A1C3v
585 NH3Cl+ protonated monochloroammonia   
586 CH3ClH+ methyl chloride, protonated   
587 NH4Cl Ammonium chloride   
588 LiNe+ Lithium Neon cation   
589 Ne2 Neon diatomic 1ΣgD∞h
590 Ne2+ Neon diatomic cation 2ΣuD∞h
591 Ar2 Argon diatomic 1SgD∞h
592 Ar2+ Argon diatomic cation 2ΣuD∞h
593 Li3 Lithium trimer 2B2C2v
594 Li3+ Lithium trimer cation 1A1'D3h
595 C3 carbon trimer 1ΣgD∞h
596 C3 carbon trimer 1A1C2v
597 SiC2 Silicon dicarbide   
598 C3H3 cyclopropenyl radical 2A'Cs
599 C3H4 cyclopropene 1A1C2v
600 CH2CCH2 allene 1A1D2d
601 CH3CCH propyne 1A'C3v
602 C3H5 Allyl radical 2A2C2v
603 C3H5 Allyl radical 2A"Cs
604 C3H5+ Allyl cation 1A1C2v
605 CH3CHCH 1-propenyl radical 2A'Cs
606 C3H6 Cyclopropane 1A1'D3h
607 CH2CHCH3 Propene 1A'Cs
608 C3H7 n-Propyl radical 2A"C1
609 C3H7+ cyclopropane, protonated   
610 CH3CHCH3 Isopropyl radical 2AC2
611 CH3CHCH3+ Isopropyl cation 1AC2
612 C3H8 Propane 1A1C2v
613 Si3H8 trisilane   
614 LiCN lithium cyanide 1ΣC*V LiCN
615 LiCN lithium cyanide 1A'Cs
616 LiCN lithium cyanide 1ΣC*V LiNC
617 NaCN Sodium Cyanide 1ΣC∞v
618 NaCN Sodium Cyanide 1ACs
619 NaCN Sodium Cyanide 1ΣC∞v
620 ZnCN Zinc monocyanide 2ΣC∞v
621 ZnNC Zinc isocyanide 2ΣC∞v
622 AlCN Aluminum monocyanide   
623 AlNC Aluminum isocyanide   
624 CN2 3H-Diazirin-3-ylidene 1A1C2v
625 CNN Diazocarbene   
626 NCN Cyanoimidogen 3ΣgD∞h
627 NCN Cyanoimidogen 1ΣgD∞h
628 N3 azide radical 2ΠgD∞h
629 N3+ azide cation 3ΣgD∞h
630 N3+ azide cation 3ΣC∞v
631 HCCN cyanomethylene 3A"Cs
632 HCCN cyanomethylene 3ΣC∞v
633 HCCN cyanomethylene   
634 HN3 hydrogen azide 1A'Cs
635 HN3+ Hydrazoic acid cation   
636 HNCNH diiminomethane 1AC2
637 NH2CN cyanamide 1A1C2v
638 HNNNH+ 1,2-Triazadienium   
639 NH2NN+ hydrazoic acid, protonated   
640 CH3CN Acetonitrile 1A1C3v
641 CH3CN- acetonitrile anion 2EC3v
642 CH3CN- acetonitrile anion 2A'Cs
643 CH3CN+ Acetonitrile cation 2A"Cs
644 CHNCH2 2H-Azirine   
645 CHNHCH 1H-Azirine   
646 H2CCNH Ethenimine   
647 H2CNCH methyleneaminomethylene   
648 HCCNH2 Ethynamine   
649 HCNCH2+ 2H-Azirine cation   
650 HNCNH2+ diiminomethane, protonated 1A'Cs
651 NCNH3+ Cyanamide, protonated 1A1C3v
652 NH2CNH+ cyanamide, cn protonated   
653 NH3CN+ cyanamide, amine protonated   
654 CH2CHNH vinylazine 2A"CS cis
655 CH2CHNH vinylazine 2A"CS trans
656 CH3CHN methylmethaniminyl radical 2A'Cs
657 CH3CHNH ethanimine 1A'CS NH down
658 C2H5NH+ Protonated Aziridine 1A1C2v
659 C2H6N+ aziridine, protonated 1A1C2v
660 NH2CH2NH2 diaminomethane 1A1C2v
661 CH3CH2NH2 Ethylamine   
662 CH3PHCH3 dimethylphosphine 1A'Cs
663 (CH3)2NH2+ dimethylammonium cation 1A1C2v
664 CH3CH2NH3+ ethylamine, protonated 1A'Cs
665 Li2O dilithium oxide 1ΣgD∞h
666 Li2O+ dilithium oxide cation 2ΠD∞h
667 Li2S dilithium sulfide 1ΣGD∞h
668 Li2S dilithium sulfide 1A1C2v
669 Na2O disodium monoxide 1ΣgLinear
670 Na2O disodium monoxide 1A1C2v
671 Na2S Sodium sulfide   
672 Na2S Sodium sulfide   
673 LiO2 Lithium dioxide   
674 NaO2 Sodium superoxide   
675 CCO Dicarbon monoxide 3ΣC∞v
676 CCO Dicarbon monoxide 1ΠC∞v
677 NCO isocyanato radical 2ΠC∞v
678 N2O Nitrous oxide 1ΣC∞v
679 N2O- Nitrous oxide anion 2A'Cs
680 NNS Nitrogen sulfide 1ΣC∞v
681 PPO Phosphorus oxide phosphide 1ΣC∞v
682 CO2 Carbon dioxide 1ΣgD∞h
683 CO2+ Carbon dioxide cation 2ΠC∞v
684 OCS Carbonyl sulfide 1ΣC∞v
685 CS2 Carbon disulfide 1ΣgD∞h
686 CS2- Carbon disulfide anion 2A1C2v
687 TiO2 Titanium dioxide 1A1C2v
688 SiS2 Silicon disulfide 1ΣGD∞h
689 GeO2 Germanium dioxide 1ΣgD∞h
690 OCSe Carbonyl selenide 1ΣC∞v
691 SCSe Carbon sulfide selenide   
692 GeS2 Germanium disulfide 1ΣGD∞h
693 CSe2 Carbon diselenide 1A1D∞h
694 NO2 Nitrogen dioxide 2A1C2v
695 NO2+ Nitrogen dioxide cation 1ΣGD∞h
696 NSO sulfinyl amidogen   
697 SNO Nitrogen oxide sulfide   
698 AsO2 Aresenic dioxide 2A1C2v
699 O3 Ozone 1A1Cs
700 SO2 Sulfur dioxide 1A1C2v
701 SSO Disulfur monoxide 1A'Cs
702 S3 Sulfur trimer 1A1C2v
703 S3 Sulfur trimer   
704 S3- Sulfur trimer anion 2B1C2v
705 S3+ Sulfur trimer cation 2B2C2v
706 SeO2 Selenium dioxide 1A1C2v
707 SeO2+ Selenium dioxide cation 2A1C2v
708 HCCO ketenyl radical 2ΠC∞v
709 HCCO ketenyl radical 2A"Cs
710 HCNO fulminic acid 1ΣC∞v
711 HCNO fulminic acid 1A'Cs
712 HNCS Isothiocyanic acid   
713 HSCN thiocyanic acid 1A'Cs
714 HNNO+ Nitrous oxide, N-protonated 1A'Cs
715 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
716 HCOO formate neutral radical 2A'Cs
717 HOCO Hydrocarboxyl radical 1A'cis
718 HOCO Hydrocarboxyl radical 1A'trans
719 O3H+ protonated ozone 1A'Cs
720 O3H+ protonated ozone   
721 SO2H+ protonated sulfur dioxide 1A'Cs
722 C2H2O Oxirene 1A1C2v
723 CH2CO Ketene 1A1C2v
724 CH2CS Thioketene   
725 Be(OH)2 Beryllium hydroxide   
726 Mg(OH)2 Magnesium dihydroxide 1AC2
727 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
728 NH2NO Nitrosamide 1AC1
729 H2COO Dioxymethyl radical 2A'Cs
730 H2COO+ dioxymethyl cation 2A'Cs
731 HCOOH Formic acid 1A'Cs
732 HCOOH Formic acid   
733 H2O3 Hydrogen trioxide 1AC2
734 HSSSH trisulfane 1AC2
735 HSSSH trisulfane 1A'Cs
736 NaOCH3 Sodium methoxide 1A1C3v
737 CH2BOH hydroxy(methylene)borane 1A'Cs
738 BH3CO Borane carbonyl 1A1C3v
739 CH3BO Borane, methyloxo- 1A1C3v
740 CH2COH+ ketene, protonated   
741 CH2NOH formaldoxime 1A'Cs
742 CH3NO nitrosomethane 1A'Cs
743 CHONH2 formamide 1A'Planar
744 CHONH2 formamide 1ANon-Planar
745 CNOH3 1,2-oxaziridine 1AC1
746 HOCHNH hydroxymethylimine 1A'CS H all up
747 HOCHNH hydroxymethylimine 1A'CS OH down
748 HOCHNH hydroxymethylimine 1A'CS CH up
749 CHSNH2 thioformamide   
750 NHCHSH Methanimidothioic acid   
751 C2H4O Ethylene oxide 1A1C2v
752 C2H4O+ ethylene oxide cation   
753 CH3CHO Acetaldehyde 1A'Cs
754 CH3CHO+ acetaldehyde cation   
755 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
756 C2H4S Thiirane 1A1C2v
757 CH2CHSH Ethenethiol   
758 CH3CHS Thioacetaldehyde 1A'C1
759 H2CONH2+ protonated formamide 1A'Cs
760 NH2CHOH+ Formamide, O-protonated   
761 CH2(OH)2 methanediol 1AC2
762 CH3SSH Hydrogen methyl disulfide   
763 HSCH2SH Methanedithiol   
764 C2H4OH+ ethylene oxide, protonated 1A'Cs
765 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
766 CH2CH2OH 2-hydroxy ethyl radical 2AC1
767 CH3CH2O Ethoxy radical 2A'Cs
768 CH3CHOH 1-hydroxy-ethyl radical 2AC1
769 CH3CHOH+ acetaldehyde, protonated 1A'Cs
770 CH3OCH2 methoxymethyl radical 2AC1
771 NH2CH2OH aminomethanol   
772 CH3CH2OH Ethanol 1A'Cs
773 CH3OCH3 Dimethyl ether 1A1C2v
774 CH3CH2SH ethanethiol 1A'Cs
775 CH3CH2SH ethanethiol 1AC1
776 CH3SCH3 Dimethyl sulfide 1A1C2v
777 CH3SCH3+ dimethyl sulfide cation   
778 CH3SeCH3 dimethylselenide 1A1C2v
779 CuF2 Copper difluoride 2ΠgD∞h
780 CNF iso cyanogen fluoride 1ΣC∞v
781 BrCN Cyanogen bromide 1ΣC∞v
782 FBO Boron monofluoride monoxide   
783 BeF2 Beryllium fluoride 1ΣgD∞h
784 MgF2 Magnesium fluoride 1ΣgD∞h
785 BeCl2 Beryllium chloride 1ΣgD∞h
786 BeBr2 Beryllium bromide   
787 FCO Carbonyl fluoride 2A'Cs
788 FCO+ Carbonyl fluoride cation 1ΣC∞v
789 ClCO carbonyl monochloride 2A'Cs
790 BF2 Boron difluoride radical 2A1C2v
791 FNO Nitrosyl fluoride 1A'Cs
792 ClNO Nitrosyl chloride 1A'Cs
793 FNS Thionitrosyl fluoride 1A'Cs
794 FSN Thiazyl fluoride 1A'Cs
795 OPCl Phosphorus oxychloride   
796 CF2 Difluoromethylene 1A1D∞h
797 CFCl chlorofluoromethylene 1A'Cs
798 SiF2 Silicon difluoride 1A1C2v
799 SiF2 Silicon difluoride 3B1C2v
800 SiF2+ Silicon difluoride cation 2A1C2v
801 GeF2 Germanium difluoride 1A1C2v
802 GeCl2 Germanium dichloride 1A1C2v
803 CBr2 dibromomethylene 1A1C2v
804 CBr2 dibromomethylene 3B1C2v
805 FOO+ Fluorine dioxide cation   
806 OClO Chlorine dioxide 2B1D∞h
807 OClO- Chlorine dioxide anion 1A'Cs
808 ClSO Sulfur chloride oxide 2A"Cs
809 BrOO Bromine dioxide   
810 OBrO Bromine dioxide radical 2B1C2v
811 PF2 Phosphorus difluoride   
812 PF2+ Phosphorus difluoride cation   
813 FClO chlorosyl fluoride 1A'Cs
814 ClOF Chlorine hypofluorite 1A'Cs
815 SF2 sulfur difluoride 1A1C2v
816 SF2- sulfur difluoride anion 2A'Cs
817 SF2- sulfur difluoride anion 2ΠD∞h
818 SCl2 Sulfur dichloride 1A1C2v
819 SeF2 Selenium difluoride   
820 SeCl2 Selenium Dichloride   
821 SBr2 Sulfur dibromide   
822 SeBr2 Selenium dibromide   
823 F3- trifluoride anion 1ΣgD∞h
824 Cl3- trichloride anion 1ΣgD∞h
825 Br3- tribromide anion   
826 SFCl Sulfur chloride fluoride   
827 HCCF Fluoroacetylene 1ΣC∞v
828 HCCCl Chloroacetylene 1ΣC∞v
829 HCCBr bromoacetylene 1ΣC∞v
830 HFCO+ formyl fluoride cation 2A'Cs
831 CHCl2 dichloromethyl radical 2B1C2v
832 CHCl2 dichloromethyl radical 2A'Cs
833 CHF2 difluoromethyl radical 2ACs
834 CHF2+ difluoromethyl cation   
835 CHFCl Chlorofluoromethyl radical   
836 CHFCl+ Chlorofluoromethyl cation   
837 CHCl2+ dichloromethyl cation   
838 CHBr2 dibromomethyl radical   
839 NHF2 difluoramine   
840 NHCl2 dichloroamine   
841 CH2F2 Methane, difluoro- 1A1C2v
842 SiH2F2 difluorosilane   
843 CH2Cl2 Methylene chloride 1A1C2v
844 CH2BrF Methane, bromofluoro- 1A'Cs
845 CH2BrCl Methane, bromochloro- 1A'Cs
846 CH2Br2 dibromomethane 1A1C2v
847 SiH2Cl2 dichlorosilane 1A1C2v
848 CH3MgBr Methyl Magnesium Bromide   
849 CH2CHF Ethene, fluoro- 1A'Cs
850 CH2FOH fluoromethanol   
851 CH2CH2Cl 2-chloroethyl radical 2A'Cs
852 CHClCH3 1-chloroethyl radical 2AC1
853 C2H5Br Ethyl bromide 1A'Cs
854 KrF2 Krypton difluoride 1ΣGD∞h
855 B4H10 Tetraborane(10) 1A1C2v
856 C4 Carbon tetramer 3ΣgD∞h
857 C4 Carbon tetramer   
858 C4H2 Diacetylene 1ΣgD∞h
859 C4H2+ diacetlyene cation 2ΠgD∞h
860 C4H4 cyclobutadiene 1AgD2h
861 C4H4 Tetrahedrane   
862 C4H6 1-Methylcyclopropene 1AC1
863 CH2CHCHCH2 1,3-Butadiene 1AC2
864 CHCCH2CH3 1-Butyne 1A'Cs
865 CH3CHCHCH2 methylallyl radical 2A"Cs
866 C4H8 methylcyclopropane 1A'Cs
867 CH2CHCH2CH3 1-Butene 1AC1
868 CH3CH2CH2CH3 Butane 1AgAnti
869 CH3CH2CH2CH3 Butane 1AGauche
870 Li3N trilithium nitride 1A'D3h
871 Li3N trilithium nitride 1A1C3v
872 C2N2 Cyanogen 1ΣgD∞h
873 As4 Arsenic tetramer 1A1Td
874 HCCCN+ Cyanoacetylene cation 2ΠC∞v
875 H2CNCN cyanamide, methylene   
876 HNCCNH Ethenediimine   
877 C3H3N+ acrylonitrile cation 2A"Cs
878 CH3N3 methyl azide 1A'Cs
879 NH2CCNH2 Diaminoacetylene 1AC2
880 NH2CH2CN Aminoacetonitrile 1A'Cs
881 CH3NHN2+ methyl azide, protonated 1AC1
882 C2H5CN ethyl cyanide 1A'Cs
883 CH5N3 Guanidine 1AC1
884 C4H6 Bicyclo[1.1.0]butane 1A1C2v
885 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
886 H2NCHCHNH2 diaminoethylene   
887 CH6N3+ guanidinium 1A1'D3h
888 CH6N3+ guanidinium 1A1D3
889 CH7N3 triaminomethane   
890 C4H8 cyclobutane 1A1D2d
891 NH2CH2CH2CH3 1-Propanamine 1A'Cs
892 P(CH3)3 trimethylphosphine 1A1C3v
893 N(SiH3)3 trisilylamine   
894 (CH3)3NH+ protonated trimethyl amine   
895 C3H7NH3+ n-propylamine, protonated 1A'Cs
896 C3O Tricarbon monoxide 1ΣC∞v
897 ONNO NO dimer 1Agtrans C2H
898 ONNO NO dimer 1A1cis C2V
899 S2N2 Disulfur dinitride 1AGD2h
900 CS3-- Carbonotrithioate   
901 NO3- nitrate anion 1A1'D3h
902 NO3+ nitrogen trioxide cation 1A1C2v
903 SO3 Sulfur trioxide 1A1'D3h
904 SO3-- Sulfate dianion   
905 SeO3 selenium trioxide 1A1'D3h
906 S4 Sulfur tetramer   
907 S4 Sulfur tetramer   
908 S4 Sulfur tetramer   
909 HNO3 Nitric acid 1A'Cs
910 NH2NO2 nitramide 1A'Cs
911 C3H2O Propadienal   
912 C3H2O Propadienal   
913 C2H2O2 Ethanedial 1AgC2h
914 H2CO3 Carbonic acid 1A1C2v
915 H2NO3+ Nitric Acid, Protonated 1A1C2v
916 H2SO3 Sulfurous acid 1A'Cs
917 C2H3NO Nitrosoethylene   
918 CH3NCO methylisocyante   
919 HOCH2CN cyanomethanol   
920 CH3NO2 Methane, nitro- 1A'Cs
921 NH2COOH Carbamic acid 1A'Cs
922 NH2COOH Carbamic acid 1AC1
923 H3AlO3 Aluminum hydroxide   
924 H3CO3+ carbonic acid, protonated 1A'C3h
925 CH2CHCHO Acrolein 1A'Cs
926 CH2CHCHO Acrolein   
927 NH2CONH2 Urea 1AC2
928 NH2CONH2 Urea 1A'Cs
929 NH2CONH2 Urea 1A1C2v
930 NH2COOH2+ Carbamic acid, O-protonated 1AC1
931 NH3COOH+ protonated Carbamic acid 1A'Cs
932 CH3COCH2 Acetonyl radical 2A"Cs
933 CH2C(OH)NH2 1-amino vinyl alchohol   
934 CH3C(OH)=NH Ethaninidic acid   
935 CH3CHNOH Acetaldoxime 1A'CS cis
936 HCONHCH3 N-methylformamide 1A'CS cis
937 HCONHCH3 N-methylformamide 1A'CS trans
938 CH3CSNH2 Ethanethioamide   
939 CH5N2O+ urea, N-protonated 1A'Cs
940 H2NCOHNH2+ urea, protonated 1A'Cs
941 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
942 C3H5OH Cyclopropanol 1AC1
943 C3H6O 2-Propen-1-ol 1AC1
944 C3H6O Acetone enol 1A'Cs
945 C3H6O Oxetane 1A1C2v
946 C3H6O Oxetane 1A'Cs
947 CH3CH2CHO Propanal 1A'Cs
948 CH3COCH3 Acetone 1A1C2v
949 CH3COCH3- acetone anion 2A'Cs
950 CH3CSCH3 Thioacetone 1A1C2v
951 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
952 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
953 C3H7OH 1-Propanol   
954 CH3OC2H5 Ethane, methoxy- 1A'Cs
955 Li2F2 Lithium fluoride dimer   
956 FNO2 Nitryl fluoride 1A1C2v
957 FONO Nitrosyl hypofluorite 1A'CS cis
958 ClONO chlorine nitrite 1A'CS cis
959 CF2O Carbonic difluoride 1A1C2v
960 CF2O+ Carbonic difluoride cation   
961 Cl2CS Thiophosgene 1A1C2v
962 BF3 Borane, trifluoro- 1A'D3h
963 BF3+ boron trifluoride cation 2B2C2v
964 BF3+ boron trifluoride cation   
965 AlF3 Aluminum trifluoride 1A1'D3h
966 BClF2 Chlorodifluoroborane   
967 ScF3 Scandium trifluoride 1A1'D3h
968 BCl3 Borane, trichloro- 1A1'D3h
969 BCl3+ Boron Trichloride cation   
970 GaF3 Gallium trifluoride 1A1'D3h
971 GaCl3 Gallium trichloride 1A1'D3h
972 BBr3 Boron tribromide 1A1'D3h
973 CF3- Trifluoromethyl anion 1A1C3v
974 CF3+ Trifluoromethyl cation 1A1'D3h
975 CF2Cl difluorochloromethyl radical   
976 SiF3 Silicon trifluoride radical 2A1C3v
977 SiF3+ Silicon trifluoride cation 1A1'D3h
978 CFCl2 dichlorofluoromethyl radical   
979 CBr3 tribromomethyl radical   
980 FOOF Perfluoroperoxide 1AC2
981 ClO2F Chloryl fluoride 1A'Cs
982 F2SO Thionyl Fluoride 1A'Cs
983 ClOOCl Dichlorine dioxide 1AC2
984 SSCl2 Thiothionyl chloride   
985 NF3 Nitrogen trifluoride 1A1C3v
986 NCl3 nitrogen trichloride 1A1C3v
987 AsCl3 Arsenous trichloride 1A1C3v
988 NBr3 Nitrogen Tribromide 1A1C3v
989 PBr3 Phosphorus tribromide 1A1C3v
990 SF3 Sulfur trifluoride 2A'Cs
991 ClF3 Chlorine trifluoride 1A1'D3h
992 ClF3 Chlorine trifluoride 1A1C2v
993 HClO3 Chloric Acid 1A'Cs
994 HClO3 Chloric Acid 1AC1
995 CHF3 Methane, trifluoro- 1A1C3v
996 SiHF3 trifluorosilane   
997 CDCl3 trichloromethane-d 1A1C3v
998 CHCl3 Chloroform 1A1C3v
999 CHBrF2 Methane, bromodifluoro- 1A'Cs
1000 CHFClBr fluorochlorobromomethane 1AC1
1001 CHBrCl2 Methane, bromodichloro- 1A'Cs
1002 CHBr2F dibromofluoromethane   
1003 NF3H+ protonated nitrogen trifluoride 1A1C3v
1004 AsF3H+ Arsenic trifluoride, protonated   
1005 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1006 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1007 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1008 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1009 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1010 C2H4F2 1,2-difluoroethane 1AgC2H anti
1011 C2H4F2 1,2-difluoroethane 1AC2 gauche
1012 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1013 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1014 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1015 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1016 CH2BrCH2Cl 1-bromo-2-chloroethane   
1017 CH2BrCH2Cl 1-bromo-2-chloroethane   
1018 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1019 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1020 CH2CHCH2F Allyl Fluoride   
1021 CH2CHCH2F Allyl Fluoride   
1022 CH3CHCHF trans-1-Fluoro-1-propene   
1023 CH2FCH2OH 2-fluoroethanol   
1024 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1025 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1026 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1027 CH2FCH2CH3 1-Fluoropropane   
1028 CH3CHFCH3 2-Fluoropropane 1A'Cs
1029 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1030 B5H9 pentaborane9   
1031 C5H4 pentatetraene   
1032 C5H6 Propellane 1A1D3h
1033 C5H8 Bicyclo[1.1.1]pentane   
1034 C5H8 Ethenylcyclopropane 1A'Cs
1035 CH2N4 1H-Tetrazole 1A'Cs
1036 C3H3N2 imidazolyl radical 2B1C2v
1037 C3H3N2- imidizolyl anion 1A1C2v
1038 C4H4N pyrrolide radical 2A2C2v
1039 C4H4N- pyrrolide anion 1A1C2v
1040 C3H4N2 1H-Imidazole 1A'Cs
1041 C3H4N2 2H-Imidazole 1A1C2v
1042 C3H4N2 4H-Imidazole 1A'Cs
1043 C4H5N Pyrrole 1A1C2v
1044 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1045 C4H6N+ pyrrole, beta-protonated 1A'Cs
1046 C4H6N+ pyrrole, protonated 1A1C2v
1047 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1048 CH3CH2CH2CN Butanenitrile 1A'Cs
1049 NH(C2H5)2 diethylamine 1A'Cs
1050 NC4H12+ tetramethyl ammonium cation 1A1Td
1051 C3O2 Carbon suboxide 1ΣGD∞h
1052 B2O3 diboron trioxide   
1053 B2O3 diboron trioxide   
1054 MgCO3 Magnesium Carbonate 1A1C2v
1055 BeCO3 Beryllium Carbonate 1A1C2v
1056 ONONO Nitrosyl nitrite 1A1C2v
1057 HOONO2 peroxy nitric acid 1AC1
1058 C3H2O2 Propiolic acid 1A'Cs
1059 CHOCOOH oxo acetic acid 1A'Cs
1060 CHOOCHO diformyl ether   
1061 H2SeO4 Selenic acid 1AC2
1062 C3H3NO Isoxazole 1A'Cs
1063 C3H3NO Oxazole 1A'Cs
1064 C3H3NS Thiazole   
1065 C4H4O Furan 1A1C2
1066 CH3COCCH 3-butyn-2-one 1A'Cs
1067 C4H4Se selenophene   
1068 C3H4O2 Methyl glyoxal 1A'Cs
1069 HOCHCCHOH allenediol 1AC2
1070 C2H4O3 1,2,3-trioxolane 1A'Cs
1071 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1072 CH3OCH2CN Methoxyacetonitrile 1AC1
1073 CH3SO2NH2 methanesulfonamide 1A'Cs
1074 CH2CHSCHCH2 Divinyl sulfide   
1075 CH3CH2COOH Propanoic Acid 1A'Cs
1076 HCOOC2H5 Ethyl formate 1A'Cs
1077 C2H6O2S Dimethyl sulfone 1A1C2v
1078 C4H8S Thiophene, tetrahydro- 1AC1
1079 C4H10O 1-Butanol 1A'Cs
1080 C4H10O Ethoxy ethane 1A1C2v
1081 C4H10O Methyl propyl ether 1AC1
1082 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1083 C4H9SH 1-Butanethiol   
1084 BrONO2 Bromine nitrate 1A'Cs
1085 SO2F2 Sulfuryl fluoride 1A1C2v
1086 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1087 CF2Cl2 difluorodichloromethane 1A1C2v
1088 TiF4 Titanium tetrafluoride 1A1Td
1089 CF3Br Bromotrifluoromethane 1A1C3v
1090 GeF4 Germanium tetrafluoride 1A1Td
1091 CCl4 Carbon tetrachloride 1A1Td
1092 CBrCl2F bromodichlorofluoromethane   
1093 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1094 GeCl4 Germanium Tetrachloride 1A1Td
1095 CBr2ClF dibromochlorofluoromethane   
1096 CBr2Cl2 dibromodichloromethane 1A1C2v
1097 CFBr3 fluorotribromomethane 1A1C3v
1098 CBr3Cl tribromochloromethane 1A1C3v
1099 SiBr4 Silicon tetrabromide 1A1Td
1100 GeBr4 Germanium tetrabromide   
1101 ClOF3 Chlorine trifluoride oxide 1A'Cs
1102 SF4 Sulfur tetrafluoride 1A1C2v
1103 SeF4 Selenium tetrafluoride   
1104 SCl4 Sulfur tetrachloride   
1105 HClO4 perchloric acid 1ACs
1106 CF3OH trifluoromethanol 1A'Cs
1107 CH2ClCCCl 1,3-dichloropropyne   
1108 CHCl2CCH 3,3-dichloropropyne   
1109 CHCl2CHO dichloroacetaldehyde   
1110 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1111 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1112 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1113 SiCl3CH3 methyltrichlorosilane 1A1C3v
1114 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1115 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1116 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1117 CH2FCH2CH2F 1,3-difluoropropane   
1118 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1119 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1120 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1121 C2H2N2O Furazan   
1122 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1123 NH3BF3 Amminetrifluoroboron 1A1C3v
1124 C6H2 hexatriyne 1ΣgD∞h
1125 C6H5- phenyl anion 1A1C2v
1126 C6H6 Prismane   
1127 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1128 C6H6 Benzene 1A1gD6h
1129 C6H6 Benzvalene 1A1C2v
1130 C6H6 Dewar Benzene   
1131 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1132 C6H6 Trimethylenecycopropane 1A'D3h
1133 C6H7+ benzene, protonated 1A1C2v
1134 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1135 C6H10 1,5-Hexadiene 1AgC2
1136 C6H10 3-Hexyne 1A1C2v
1137 C6H12 (E)-hex-3-ene 1AGCi
1138 C6H12 (Z)-hex-3-ene 1AC2
1139 C6H12 2,3-dimethylbut-1-ene 1A'C2
1140 C6H12 hex-1-ene 1A'Cs
1141 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1142 C4H2N2 Fumaronitrile 1AgC2h
1143 C5H6N+ Pyridinium 1A1C2v
1144 Na2CO3 Sodium Carbonate 1A1C2v
1145 MgSO4 Magnesium Sulfate 1A1C2v
1146 N2O4 Dinitrogen tetroxide 1AgD2d
1147 C3H2O3 vinylene carbonate   
1148 C2H2O4 Oxalic Acid 1AgC2h
1149 C2H4N2S2 Ethanedithioamide 1AGC2h
1150 C2H4CO3 Ethylene carbonate 1A1C2v
1151 C2H4CO3 Ethylene carbonate 1AC2
1152 C2H4O4 Formic acid dimer 1AGC2h
1153 C5H6O 2H-Pyran   
1154 C5H6O Pentadienal   
1155 C4H6O2 γ–Butyrolactone 1AC1
1156 C3H6O3 1,3,5-Trioxane 1A1C1
1157 C3H6S3 1,3,5-Trithiane 1A1C3v
1158 C4H7NO Ethoxyacetonitrile 1A'Cs
1159 C5H8O Cyclopentanone 1AC2
1160 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1161 C4H8O2 Ethyl acetate 1A'Cs
1162 C5H10O 2-methylbutyraldehyde 1AC1
1163 C5H10O 3-Pentanone 1A1C2v
1164 C4F2 difluorobutadiyne   
1165 ClCOClCO Oxalyl chloride 1AGC2h
1166 C2ClF3 Ethene, chlorotrifluoro-   
1167 CF2CCl2 difluorodichloroethylene 1A1C2v
1168 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1169 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1170 C2Br4 tetrabromoethene   
1171 CF3OF Trifluoromethylhypofluorite 1A'Cs
1172 SiF5- silicon pentafluoride anion   
1173 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1174 PF5 Phosphorus pentafluoride 1A1'D3h
1175 SF5 Sulfur pentafluoride 2A1C4v
1176 SF5+ pentafluoro sulfur cation 1A1'D3h
1177 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1178 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1179 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1180 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1181 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1182 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1183 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1184 C4H8O2 Butanoic acid 1AC1
1185 C7H7 cycloheptatrienyl radical 2A2C2v
1186 C7H7+ cycloheptatrienyl cation 1A1'D7h
1187 C7H14 cycloheptane 1AC2
1188 CH(CN)3 tricyanomethane   
1189 HN=C=C(CN)2 Dicyanoketenimine   
1190 C5H4O2 furfural 1A'OCCO cis
1191 C5H4O2 furfural 1A'OCCO trans
1192 C6H6O 2,5-Cyclohexadienone 1A1C2v
1193 C5H8O2 Acetylacetone 1AC2
1194 C7H10 Norbornene   
1195 C6H12O Oxepane   
1196 F2CCCF2 tetrafluoroallene   
1197 CF3COO- trifluoro acetate anion 1A'Cs
1198 PF6 Hexafluorophosphate neutral 2B2C2v
1199 PF6- Hexafluorophosphate ion 1A1GOh
1200 SF6 Sulfur Hexafluoride 1A1GOh
1201 SeF6 Selenium hexafluoride 1A1GOh
1202 SF5Cl sulfur chloropentafluoride 1A1C4v
1203 CF3CHF2 pentafluoroethane 1A'Cs
1204 C8H6 Calicene 1A1C2v
1205 C8H8 cubane 1A1GOh
1206 C6H12N2 Triethylenediamine 1A1D3
1207 S4N4 Tetrasulfur tetranitride   
1208 C6H5CHO benzaldehyde 1A'Cs
1209 C5H9NO2 Proline 1AC1
1210 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1211 C4F4 tetrafluorcyclobutadiene 1AGC2h
1212 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1213 C2Cl6 hexachloroethane 1A1gD3d
1214 C6H4F2 1,4-difluorobenzene 1AgD2h
1215 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1216 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1217 C6H4Cl2 1,4-dichlorobenzene   
1218 C6H5NO nitrosobenzene 1A'Cs
1219 C9H12 n-propyl benzene 1A'Cs
1220 C(CN)4 tetracyanomethane 1A1Td
1221 C3H3N3O3 cyanuric acid 1A1'D3h
1222 C3F6 hexafluoropropene   
1223 C10H8 Azulene 1A1C2v
1224 C10H8 naphthalene 1AgD2h
1225 C10H10 bullvalene   
1226 C10H22 Decane 1AGC2h
1227 C4F6 perfluorobutadiene 1AC2
1228 B12H12-- Dodecahydrododecaborate(2-)   
1229 C12H8 biphenylene 1AgD2h
1230 S2F10 disulphur decafluoride   
1231 C13H10 Fluorene   
1232 C14H14 Bibenzyl 1AC2
1233 C6H5COC6H5 benzophenone 1AC2
1234 C19H16 Triphenylmethane 1AC3
1235 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 H+ Hydrogen atom cation h+  
5 D2 Deuterium diatomic d2  
6 HD Deuterium hydride hd  
7 H3+ hydrogen trimer cation h3+  
8 He- Helium atom anion he-  
9 HeH Helium hydride heh  
10 Na- Sodium atom anion na-  
11 K Potassium atom k  
12 K- Potassium atom anion k-  
13 K+ Potassium atom cation k+  
14 Cu Copper atom cu  
15 Cu- Copper atom anion cu-  
16 Cu+ Copper atom cation cu+  
17 LiH- lithium hydride anion lih-  
18 NaH- sodium hydride anion nah-  
19 KH Potassium hydride kh  
20 KH+ Potassium hydrogen cation kh+  
21 Be- Beryllium atom anion be-  
22 Mg- Magnesium atom anion mg-  
23 Ca Calcium atom ca  
24 Ca- Calcium atom anion ca-  
25 Ca+ Calcium atom cation ca+  
26 Zn Zinc atom zn  
27 Zn- Zinc atom anion zn-  
28 Zn+ Zinc atom cation zn+  
29 BeH- berylium monohydride anion beh-  
30 BeH+ beryllium monohydride cation beh+  
31 MgH- magnesium monohydride anion mgh-  
32 MgH+ magnesium monohydride cation mgh+  
33 CaH Calcium monohydride cah  
34 CaH+ Calcium monohydride cation cah+  
35 ZnH Zinc monohydride znh  
36 CaH2 Calcium Hydride cah2  
37 ZnH2 Zinc hydride znh2  
38 B- Boron atom anion b-  
39 BH- boron monohydride anion bh-  
40 BH+ boron monohydride cation bh+  
41 AlH aluminum monohydride alh  
42 AlH- aluminum monohydride anion alh-  
43 AlH+ aluminum monohydride cation alh+  
44 BH2 boron dihydride bh2  
45 AlH2 aluminum dihydride alh2  
46 AlH2- aluminum dihydride anion alh2-  
47 AlH2+ aluminum dihydride cation alh2+  
48 BH3- boron trihydride anion bh3-  
49 AlH3+ aluminum trihydride cation alh3+  
50 AlH4- Aluminum tetrahydride anion alh4-  
51 C- Carbon atom anion c-  
52 Ti Titanium atom ti  
53 Ti- Titanium atom anion ti-  
54 Ti+ Titanium atom cation ti+  
55 Sn Tin atom sn  
56 Sn+ Tin cation sn+  
57 CH- methylidyne anion ch-  
58 CH+ Methylidyne cation ch+  
59 SiH2- silicon dihydride anion sih2-  
60 SiH2+ silicon dihydride cation sih2+  
61 SiH3- Silyl anion sih3-  
62 CH4+ Methane cation ch4+  
63 SiH4+ Silane cation sih4+  
64 SnH4 Stannane snh4  
65 N- Nitrogen atom anion n-  
66 P- Phosphorus atom anion p-  
67 P+ Phosphorus atom cation p+  
68 Sb Antimony atom sb  
69 NH Imidogen nh  
70 NH- Imidogen anion nh-  
71 NH+ imidogen cation nh+  
72 PH- phosphorus monohydride anion ph-  
73 PH+ phosphorus monohydride cation ph+  
74 SbH Antimony monohydride sbh  
75 ND2 Amidogen-d2 nd2  
76 NH2- amino anion nh2-  
77 PH2 Phosphino radical ph2  
78 PH2- Phosphino anion ph2-  
79 PH2+ Phosphino cation ph2+  
80 AsH2 Arsenic dihydride ash2  
81 ND3 Ammonia-d3 nd3  
82 SbH3 Stibine sbh3  
83 O- Oxygen atom anion o-  
84 Cr Chromium atom cr  
85 Te Tellurium atom te  
86 Te+ Tellurium atom cation te+  
87 DO Hydroxyl-d od  
88 DS Mercapto-d ds  
89 TeH Telluryl radical teh  
90 D2O Deuterium oxide d2o  
91 D2S Hydrogen sulfide-d2 d2s  
92 H2Te Hydrogen Telluride h2te  
93 Mn Manganese atom mn  
94 I Iodine atom iodine  
95 I- Iodine atom anion iodine-  
96 I+ Iodine atom cation iodine+  
97 DF Hydrofluoric acid-d df  
98 DCl Hydrochloric acid-d dcl  
99 HI Hydrogen iodide hi  
100 HI+ Hydrogen iodide cation hi+  
101 H2F+ dihydrogen fluoride cation h2f+  
102 H2I+ Iodonium h2i+  
103 Ne- Neon atom anion ne-  
104 Ar- Argon atom anion ar-  
105 Ar+ Argon atom cation ar+  
106 Fe Iron atom fe  
107 Xe Xenon atom xe  
108 NeH+ neon hydrogen cation neh+  
109 XeH+ Xenon, protonated xeh+  
110 Co Cobalt atom cobalt  
111 Ni Nickel atom ni  
112 Li2- lithium diatomic anion li2-  
113 Li2+ lithium diatomic cation li2+  
114 NaLi- lithium sodium anion lina-  
115 NaLi+ lithium sodium cation lina+  
116 LiK Lithium Potassium lik  
117 NaK Sodium Potassium nak  
118 NaK+ Sodium Potassium diatomic cation nak+  
119 K2 Potassium diatomic k2  
120 Cu2 Copper diatomic cu2  
121 Be2- Beryllium diatomic anion be2-  
122 Be2+ Beryllium diatomic cation be2+  
123 Mg2- magnesium diatomic anion mg2-  
124 Mg2+ magnesium diatomic cation mg2+  
125 Ca2 Calcium diatomic ca2  
126 B2- Boron diatomic anion b2-  
127 Al2 Aluminum diatomic al2  
128 Al2- aluminum diatomic anion al2-  
129 Al2+ aluminum diatomic cation al2+  
130 CaC Calcium monocarbide cac  
131 BC- boron monocarbide anion bc-  
132 BC+ boron monocarbide cation bc+  
133 C2- carbon diatomic anion c2-  
134 SiC- silicon monocarbide anion sic-  
135 SiC+ silicon monocarbide cation sic+  
136 Si2 Silicon diatomic si2  
137 Si2- silcon diatomic anion si2-  
138 Si2+ silcon diatomic cation si2+  
139 C2H+ Ethynyl cation c2h+  
140 ZnCH2 Zinc methylene znch2  
141 CCH2 vinylidene vinylidene  
142 CuCH3 monomethyl copper cuch3  
143 ZnCH3 Zinc monomethyl znch3  
144 CH3CH methylmethylene ch3ch  
145 CH2SiH2 silaethylene ch2sih2  
146 C2H5+ Ethyl cation c2h5+  
147 CH3SiH3 methyl silane ch3sih3  
148 LiN+ Lithium Nitride cation lin+  
149 BeN- Beryllium mononitride anion ben-  
150 BN- boron nitride anion bn-  
151 AlN- aluminum mononitride anion aln-  
152 AlN+ aluminum mononitride cation aln+  
153 BN+ boron nitride cation bn+  
154 AlN Aluminum nitride aln  
155 CN+ Cyano cation cn+  
156 CP Carbon monophosphide cp  
157 CP- carbon monophosphide anion cp-  
158 CP+ carbon monophosphide cation cp+  
159 SiN Silicon nitride sin  
160 SiN- silicon mononitride anion sin-  
161 SiN+ silicon mononitride cation sin+  
162 SiP- Silicon monophosphide anion sip-  
163 SiP+ Silicon monophosphide cation sip+  
164 TiN Titanium mononitride tin  
165 PN- phosphorus nitride anion pn-  
166 PN+ phosphorus nitride cation pn+  
167 P2- phosphorus diatomic anion p2-  
168 P2+ phosphorus diatomic cation p2+  
169 SbN Antimony nitride sbn  
170 As2 Arsenic diatomic as2  
171 HNB hydrogen nitrogen boron hnb  
172 HNC hydrogen isocyanide hnc  
173 HCN- Hydrogen cyanide anion hcn-  
174 HCP Phosphaethyne hcp  
175 NNH Dinitrogen monohydride nnh  
176 HPO Hydrogen phosphorus oxide hpo  
177 HPO+ Hydrogen phosphorus oxide cation hpo+  
178 CNH2+ N-protonated hydrogen isocyanide cnh2+  
179 H2CN+ hydrocyanonium cation h2cn+  
180 HCNH+ N-protonated HCN hcnh+  
181 P2H4 Diphosphine p2h4  
182 CH3PH2 Methyl phosphine ch3ph2  
183 CH3NH3+ protonated methylamine ch3nh3+  
184 LiO- lithium oxide anion lio-  
185 LiO+ lithium oxide cation lio+  
186 NaO- sodium oxide anion nao-  
187 NaO+ sodium oxide cation nao+  
188 KO Potassium monoxide ko  
189 KO+ Potassium monoxide cation ko+  
190 CuO Copper Monoxide cuo  
191 BeO- Beryllium monoxide anion beo-  
192 BeS beryllium sulfide bes  
193 MgO magnesium oxide mgo  
194 MgO- magnesium oxide anion mgo-  
195 MgO+ magnesium oxide cation mgo+  
196 CaO Calcium monoxide cao  
197 MgS magnesium sulfide mgs  
198 MgS- magnesium sulfide anion mgs-  
199 MgS+ magnesium sulfide cation mgs+  
200 CaS Calcium sulfide cas  
201 ZnO zinc monoxide zno  
202 ZnS Zinc sulfide zns  
203 BeS- Beryllium monosulfide anion bes-  
204 BeS+ Beryllium monosulfide cation bes+  
205 BO- boron monoxide anion bo-  
206 AlO Aluminum monoxide alo  
207 AlO- Aluminum monoxide anion alo-  
208 AlO+ aluminum monoxide cation alo+  
209 BS boron sulfide bs  
210 BS- boron monosulfide anion bs-  
211 BS+ boron monosulfide cation bs+  
212 AlS Aluminum sulfide als  
213 AlS- aluminum monosulfide anion als-  
214 AlS+ aluminum monosulfide cation als+  
215 BO+ boron monoxide cation bo+  
216 CS carbon monosulfide cs  
217 CS- carbon monosulfide anion cs-  
218 CS+ carbon monosulfide cation cs+  
219 SiO- silicon monoxide anion sio-  
220 SiO+ silicon monoxide cation sio+  
221 SiS- silicon monosulfide anion sis-  
222 SiS+ silicon monosulfide cation sis+  
223 CSe- Carbon monoselenide anion cse-  
224 CSe+ Carbon monoselenide cation cse+  
225 NS+ nitrogen sulfide cation ns+  
226 PO- phosphorus monoxide anion po-  
227 PO+ phosphorus monoxide cation po+  
228 PS- phosphorus monosulfide anion ps-  
229 PS+ phosphorus monosulfide cation ps+  
230 AsO Arsenic monoxide aso  
231 SO- sulfur monoxide anion so-  
232 S2- sulfur diatomic anion s2-  
233 S2+ sulfur diatomic cation s2+  
234 SeO- selenium monoxide anion seo-  
235 SeO+ selenium monoxide cation seo+  
236 SeS Selenium monosulfide ses  
237 SeS- selenium monosulfide anion ses-  
238 SeS+ selenium monosulfide cation ses+  
239 TeO Tellurium monoxide teo  
240 Se2- selenium diatomic anion se2-  
241 Se2+ selenium diatomic cation se2+  
242 Te2 Tellurium diatomic te2  
243 NaOH sodium hydroxide naoh  
244 KOH Potassium hydroxide koh  
245 MgOH magnesium hydroxide mgoh  
246 CaOH Calcium monohydroxide caoh  
247 HCS Thioformyl radical hcs  
248 HCS- Thioformyl anion hcs-  
249 HCS+ Thioformyl cation hcs+  
250 HNO- Nitrosyl hydride anion hno-  
251 HNS Sulfur imide hns  
252 HO2- Hydroperoxy anion ho2-  
253 CH3O Methoxy radical ch3o  
254 CH3S thiomethoxy ch3s  
255 CH3SeH Methane selenol ch3seh  
256 H2ONH3 Water Ammonia Dimer h2onh3  
257 LiCl- lithium chloride anion licl-  
258 LiCl+ lithium chloride cation licl+  
259 NaF- sodium fluoride anion naf-  
260 KF Potassium Fluoride kf  
261 NaCl- sodium chloride anion nacl-  
262 NaCl+ sodium chloride cation nacl+  
263 KCl Potassium Chloride kcl  
264 CuF Copper monofluoride cuf  
265 LiBr- lithium bromide anion libr-  
266 LiBr+ lithium bromide cation libr+  
267 CuCl Copper monochloride cucl  
268 NaBr Sodium Bromide nabr  
269 NaBr- sodium bromide anion nabr-  
270 NaBr+ sodium bromide cation nabr+  
271 KBr Potassium Bromide kbr  
272 LiI Lithium Iodide lii  
273 NaI Sodium Iodide nai  
274 KI Potassium Iodide ki  
275 LiF- lithium fluoride anion lif-  
276 BeF Beryllium monofluoride bef  
277 BeF+ Beryllium monofluoride cation bef+  
278 BeCl beryllium monochloride becl  
279 MgF Magnesium monofluoride mgf  
280 MgF- magnesium fluoride anion mgf-  
281 CaF Calcium monofluoride caf  
282 MgCl magnesium monochloride mgcl  
283 MgCl- magnesium monochloride anion mgcl-  
284 MgCl+ magnesium monochloride cation mgcl+  
285 CaCl calcium monochloride cacl  
286 ZnF- Zinc monofluoride anion znf-  
287 ZnF+ Zinc monofluoride cation znf+  
288 ZnCl Zinc monochloride zncl  
289 CaBr Calcium monobromide cabr  
290 BeCl- beryllium monochloride anion becl-  
291 BeCl+ beryllium monochloride cation becl+  
292 BF- Boron monofluoride anion bf-  
293 BF+ Boron monofluoride cation bf+  
294 AlF- Aluminum monofluoride anion alf-  
295 AlF+ Aluminum monofluoride cation alf+  
296 BCl boron monochloride bcl  
297 BCl- boron monochloride anion bcl-  
298 BCl+ boron monochloride cation bcl+  
299 AlCl- aluminum monochloride anion alcl-  
300 AlCl+ aluminum monochloride cation alcl+  
301 AlI Aluminum monoiodide ali  
302 CF- carbon monofluoride anion cf-  
303 CF+ carbon monofluoride cation cf+  
304 CCl carbon monochloride ccl  
305 CCl- carbon monochloride anion ccl-  
306 CCl+ carbon monochloride cation ccl+  
307 SiCl- silicon monochloride anion sicl-  
308 SiCl+ silicon monochloride cation sicl+  
309 NF nitrogen fluoride nf  
310 NF- nitrogen monofluorine anion nf-  
311 NF+ nitrogen monofluoirde cation nf+  
312 NCl- nitrogen monochloride anion ncl-  
313 NCl+ nitrogen monochloride cation ncl+  
314 PF phosphorus monofluoride pf  
315 PF- phosphorus monofluoride anion pf-  
316 PF+ phosphorus monofluoride cation pf+  
317 PCl phosphorus chloride pcl  
318 PCl- phosphorus monochloride anion pcl-  
319 PCl+ phosphorus monochloride cation pcl+  
320 SbF Antimony monofluoride sbf  
321 SbCl Antimony monochloride sbcl  
322 FO- flourine oxide anion fo-  
323 FO+ fluorine monoxide cation fo+  
324 ClO- chlorine monoxide anion clo-  
325 SF- sulfur monofluoride anion sf-  
326 SCl- sulfur monochloride anion scl-  
327 IO Iodine monoxide io  
328 ClF- clorine monofluoride anion clf-  
329 BrF- bromine fluoride anion brf-  
330 BrF+ bromine fluoride cation brf+  
331 BrCl- bromine chloride anion brcl-  
332 BrCl+ bromine chloride cation brcl+  
333 IF Iodine monofluoride if  
334 ICl Iodine monochloride icl  
335 IBr Iodine monobromide ibr  
336 I2 Iodine diatomic i2  
337 I2+ Iodine diatomic cation i2+  
338 DOCl Hypochlorous acid-d docl  
339 HOI Hypoiodous acid hoi  
340 FHF Hydrogen difluoride fhf  
341 NH2F monofluoroamine nh2f  
342 H2F2 Hydrogen fluoride dimer h2f2  
343 CH3I methyl iodide ch3i  
344 SiH3I Silyl Iodide sih3i  
345 C3+ carbon trimer cation c3+  
346 C3H3 Propargyl radical propargyl  
347 C3H3- Propargyl anion c3h3-  
348 C3H3+ cyclopropenyl cation cpr+  
349 C3H3+ Propargyl cation c3h3+  
350 Zn(CH3)2 dimethyl zinc dmz  
351 SiH2(CH3)2 dimethylsilane dms  
352 KCN Potassium cyanide kcn  
353 CuCN Copper cyanide cucn  
354 N3- azide anion n3-  
355 HCNN diazomethyl radical hcnn  
356 CH2N2 diazirine ch2n2  
357 CH2NN diazomethane ch2nn  
358 CH3NC methyl isocyanide ch3nc  
359 NHCHNH2 aminomethanimine cn2h4  
360 C2H5N Aziridine c2h5n  
361 CH2CHNH2 aminoethene aminoethene  
362 CH2NCH3 N-methylmethanimine nmm  
363 NH2BHNH2 diaminoborane nh2bhnh2  
364 CH3NHCH3 Dimethylamine ch3nhch3  
365 NH2CH2NH3+ diaminoethane, protonated pdam  
366 CNO- fulminate cno-  
367 NCO- cyanate nco-  
368 SCN thiocyanato radical scn  
369 SCN- thiocyanide anion scn-  
370 BO2 Boron dioxide bo2  
371 BO2- Boron dioxide anion bo2-  
372 BO2+ Boron dioxide cation bo2+  
373 N2O+ Nitrous oxide cation n2o+  
374 CO2- Carbon dioxide anion co2-  
375 OCS+ Carbonyl sulfide cation cos+  
376 SiO2 silicon dioxide sio2  
377 CS2+ Carbon disulfide cation cs2+  
378 SCTe Carbon sulfide Telluride scte  
379 NO2- Nitrogen dioxide anion no2-  
380 PO2 Phosphorus dioxide po2  
381 PO2- Phosphorus dioxide anion po2-  
382 PO2+ Phosphorus dioxide cation po2+  
383 O3- Ozone anion o3-  
384 O3+ Ozone cation o3+  
385 SO2- Sulfur dioxide anion so2-  
386 SO2+ Sulfur dioxide cation so2+  
387 TeO2 Tellurium Dioxide teo2  
388 CS2H+ Carbon disulfide, protonated cs2h+  
389 HNCO Isocyanic acid hnco  
390 HOCN cyanic acid hocn  
391 HCO2- formate anion hco2-  
392 HNNO nitrosoazane hnno  
393 HOCO+ Hydrocarboxyl cation hoco+  
394 HNO2 Nitrous acid hno2  
395 HNO2+ nitrous acid cation hno2+  
396 CH2CO+ Ketene cation ch2co+  
397 HCCOH ethynol hccoh  
398 CH2O2 Dioxirane diox  
399 CH2CHO Vinyloxy radical ch2cho  
400 CH3CO Acetyl radical ch3co  
401 CH3CO- Acetyl anion ch3co-  
402 CH3CO+ acetyl cation ch3co+  
403 CH2OOH CH2OOH radical ch2ooh  
404 CH3OO methylperoxy radical ch3oo  
405 CH3OO- methylperoxy anion ch3oo-  
406 CH3OO+ methylperoxy cation ch3oo+  
407 CH2CHOH ethenol ch2choh  
408 NH3CHO+ Formamide, N-Protonated nh3cho+  
409 CH3OOH Methyl peroxide ch3ooh  
410 H2OH2CO water formaldehyde dimer h2oh2co  
411 CH3OHH2O methanol water dimer ch3ohh2o  
412 H2OCH3OH water methanol dimer h2och3oh  
413 ZnF2 Zinc difluoride znf2  
414 FCN Cyanogen fluoride fcn  
415 ClCN chlorocyanogen clcn  
416 ICN Cyanogen iodide icn  
417 MgCl2 Magnesium dichloride mgcl2  
418 CaCl2 Calcium Chloride cacl2  
419 ZnCl2 Zinc dichloride zncl2  
420 CaBr2 Calcium dibromide cabr2  
421 CaF2 Calcium difluoride caf2  
422 BrNO Nitrosyl bromide brno  
423 INO Nitrosyl iodide ino  
424 CF2- Difluoromethylene anion cf2-  
425 CF2+ Difluoromethylene cation cf2+  
426 CCl2 dichloromethylene ccl2  
427 CCl2- dichloromethylene anion ccl2-  
428 CCl2+ dichloromethylene cation ccl2+  
429 SiCl2 Dichlorosilylene sicl2  
430 FOO Dioxygen monofluoride radical foo  
431 ClOO chloroperoxy radical cloo  
432 ClOO+ chloroperoxy cation cloo+  
433 OClO+ Chlorine dioxide cation oclo+  
434 ClS2 Sulfur chloride cls2  
435 NF2 Difluoroamino radical nf2  
436 NF2+ Difluoroamino cation nf2+  
437 F2O Difluorine monoxide f2o  
438 SF2+ sulfur difluoride cation sf2+  
439 Cl2O Dichlorine monoxide cl2o  
440 BrOCl Bromine hypochlorite brocl  
441 BrOBr Bromine oxide brobr  
442 I3- triiodide i3-  
443 HCCF+ fluoroacetylene cation hccf+  
444 HFCO formyl fluoride hfco  
445 COHCl Formyl chloride cohcl  
446 COHBr Formyl bromide cohbr  
447 BHF2 Difluoroborane bhf2  
448 BHCl2 Borane, dichloro- bhcl2  
449 HOClO Chlorous acid hoclo  
450 CH2FCl fluorochloromethane ch2fcl  
451 CH2FI fluoroiodomethane ch2fi  
452 CH2ClI chloroiodomethane ch2cli  
453 CH2BrI bromoiodomethane ch2bri  
454 CH2I2 Diiodomethane ch2i2  
455 CH2CHF+ fluoroethene cation ch2chf+  
456 C2H3Cl Ethene, chloro- ch2chcl  
457 C2H3Br vinyl bromide c2h3br  
458 C2H3I Vinyl iodide c2h3i  
459 CH3OCl methyl hypochlorite ch3ocl  
460 C2H5F fluoroethane c2h5f  
461 CH3CH2Cl Ethyl chloride c2h5cl  
462 CH3SiFH2 fluoromethylsilane ch3sifh2  
463 C2H5I Ethyl iodide c2h5i  
464 XeF2 Xenon difluoride xef2  
465 C4+ Carbon tetramer cation c4+  
466 C2H3CCH 1-Buten-3-yne c2h3cch  
467 H2CCCCH2 Butatriene h2cccch2  
468 C4H6 Cyclobutene c822355  
469 C4H6 Methylenecyclopropane c6142730  
470 CH2CCHCH3 1,2-Butadiene butad12  
471 CH3CCCH3 2-Butyne c503173  
472 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
473 CH3CHCHCH3 2-Butene, (E)- bute2e  
474 CH3CHCHCH3 2-Butene, (Z)- bute2z  
475 B(CH3)3 trimethylborane bme3  
476 Al(CH3)3 trimethyl aluminum tma  
477 C(CH3)3 Tert-butyl radical tbutyl  
478 CH2CH(CH3)2 Isobutyl radical isobutyl  
479 CH3CHCH2CH3 2-Butyl radical butyl2  
480 CH3CH(CH3)CH3 Isobutane isobutane  
481 SiH(CH3)3 trimethylsilane trimsi  
482 C2N2+ Cyanogen cation c2n2+  
483 P4 Phosphorus tetramer p4  
484 HCCCN Cyanoacetylene hcccn  
485 C3H3N acrylonitrile ch2chcn  
486 C3H7N Cyclopropylamine cpram  
487 C3H7N Azetidine azet  
488 C2H8N2 Ethylenediamine ethdiam  
489 CH3NHNHCH3 dimethyl hydrazine dmh  
490 CH3CH(NH2)CH3 2-Propanamine pram2  
491 N(CH3)3 Trimethylamine trimeam  
492 As(CH3)3 trimethyl arsine tmas  
493 Li2O2 dilithium dioxide li2o2  
494 Na2O2 disodium dioxide na2o2  
495 K2O2 dipotassium dioxide k2o2  
496 B2O2 Diboron dioxide b2o2  
497 CO3 Carbon trioxide co3  
498 CO3-- carbonate co3--  
499 NO3 Nitrogen trioxide no3  
500 SO3- Sulfur trioxide anion so3-  
501 SO3+ Sulfur trioxide cation so3+  
502 TeO3 Tellurium trioxide teo3  
503 HCO3- bicarbonate anion hco3-  
504 HSO3 Hydroxysulfonyl radical hso3  
505 C2H2CO cyclopropenone c2h2co  
506 HCCCHO 2-propynal hcccho  
507 C2H2O2+ Ethanedial cation c2h2o2+  
508 H2CS3 thiocarbonic acid h2cs3  
509 CH3COO- acetate anion ch3coo-  
510 CH3ONO Methyl nitrite ch3ono  
511 H3BO3 Boric acid h3bo3  
512 C3H4O 2-Propyn-1-ol c107197  
513 C3H4O allenol c9000071  
514 C3H4O Cyclopropanone cpone  
515 C3H4O Methylketene c6004440  
516 NH2CONH2+ Urea cation urea+  
517 NH2CSNH2 Thiourea thiourea  
518 C2H4O2 1,3-dioxetane c2h4o2  
519 CH3COOH Acetic acid ch3cooh  
520 CH3OCHO methyl formate ch3ocho  
521 CHOCH2OH hydroxy acetaldehyde haa  
522 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
523 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
524 HCOOHH2O Formic acid water dimer hcoohh2o  
525 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
526 CH3CONH2 Acetamide acetamide  
527 C2H5OO ethylperoxy radical c2h5oo  
528 C3H6O Propylene oxide prox  
529 C3H6S Thietane thietane  
530 C3H6S Thiirane, methyl- methiirane  
531 C2H6O2 1,2-Ethanediol ethdiol  
532 CH3OOCH3 dimethylperoxide dmp  
533 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
534 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
535 CH3COHCH3+ acetone, protonated acetoneh+  
536 CH3CHOHCH3 Isopropyl alcohol isoproh  
537 C3H7SH 1-Propanethiol prsh  
538 CH3CHSHCH3 2-Propanethiol isoprsh  
539 CH3SCH2CH3 Ethane, (methylthio)- etsme  
540 H2OCH3OCH3 water dimethylether dimer h2och3och3  
541 Na2F2 Sodium Fluoride Dimer na2f2  
542 Na2Cl2 Disodium dichloride na2cl2  
543 C2F2 difluoroacetylene c2f2  
544 C2Cl2 dichloroacetylene c2cl2  
545 C2Cl2+ dichloroacetylene cation c2cl2+  
546 ClNO2 Nitryl chloride clno2  
547 BrONO Bromine nitrite brono  
548 N2F2 (Z)-Difluorodiazene n2f2_z  
549 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
550 COFCl Carbonic chloride fluoride cofcl  
551 CCl2O Phosgene cl2co  
552 COBr2 Carbonic dibromide cobr2  
553 BF3- Borane, trifluoro- anion bf3-  
554 AlF2Cl Aluminum chloride difluoride alclf2  
555 AlFCl2 Aluminum dichloride fluoride alcl2f  
556 AlCl3 Aluminum trichloride alcl3  
557 AlBr3 Aluminum Bromide albr3  
558 ClO3 Chlorine trioxide clo3  
559 ClO3- chlorate anion clo3-  
560 BrO3- Bromate anion bro3-  
561 CF3 Trifluoromethyl radical cf3  
562 CCl3 Trichloromethyl radical ccl3  
563 CCl3- Trichloromethyl anion ccl3-  
564 CCl3+ Trichloromethyl cation ccl3+  
565 SiCl3 trichlorosilyl radical sicl3  
566 SiCl3+ trichlorosilyl cation sicl3+  
567 FSSF Difluorodisulfane fssf  
568 S2F2 Thio-thionyl fluoride s2f2  
569 SOCl2 thionyl chloride socl2  
570 SeOCl2 selenium oxychloride seocl2  
571 NF3- Nitrogen trifluoride anion nf3-  
572 NF3+ Nitrogen trifluoride cation nf3+  
573 PF3 Phosphorus trifluoride pf3  
574 AsF3 Arsenic trifluoride asf3  
575 PCl3 Phosphorus trichloride pcl3  
576 SbF3 Antimony Trifluoride sbf3  
577 SbCl3 Antimony Trichloride sbcl3  
578 AsBr3 Arsenic tribromide asbr3  
579 NI3 Nitrogen triiodide ni3  
580 PI3 Phosphorus triiodide pi3  
581 ClSSCl Disulfur dichloride s2cl2  
582 BrF3 Bromine trifluoride brf3  
583 IF3 iodone trifluoride if3  
584 CHF2Cl difluorochloromethane chf2cl  
585 CHFCl2 fluorodichloromethane chfcl2  
586 SiHCl3 Trichlorosilane sihcl3  
587 CHF2I difluoroiodomethane chf2i  
588 CHFClI fluorochloroiodomethane chfcli  
589 CHCl2I dichloroiodomethane chcl2i  
590 CHClBr2 Methane, dibromochloro- chclbr2  
591 CHBr3 bromoform chbr3  
592 CHI3 Iodoform chi3  
593 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
594 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
595 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
596 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
597 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
598 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
599 C2H2Br2 1,1-dibromoethene c2h2br2  
600 CH2FCHO Fluoroacetaldehyde ch2fcho  
601 CH3COF Acetyl fluoride ch3cof  
602 CH2ClCHO chloroacetaldehyde ch2clcho  
603 CH3COCl Acetyl Chloride ch3cocl  
604 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
605 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
606 CH2CFCH3 2-fluoropropene 2fpro  
607 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
608 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
609 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
610 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
611 CH3CH2CH2Br n-propyl bromide prbr  
612 CH3CHBrCH3 i-propyl bromide iprbr  
613 C3H9O+ trimethyl oxonium cation c3h9o+  
614 C5H5 cyclopentadienyl radical c5h5  
615 C5H5- cylopentadienyl anion c5h5-  
616 C5H6 1,3-Cyclopentadiene c542927  
617 C5H6 1-Buten-3-yne, 2-methyl- c78808  
618 C5H6 3-Penten-1-yne, (E)- c2004695  
619 C5H6 3-Penten-1-yne, (Z)- c1574409  
620 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
621 C5H6 Cyclopropylacetylene c6746947  
622 C5H7 1,3-pentadienyl radical pdyl  
623 C5H7 cyclopentenyl radical cpyl  
624 C5H8 1,2-Butadiene, 3-methyl- c598254  
625 C5H8 1,2-Pentadiene c591957  
626 C5H8 1,3-Butadiene, 2-methyl- c78795  
627 C5H8 1,3-Pentadiene, (E)- c2004708  
628 C5H8 1,3-Pentadiene, (Z)- c1574410  
629 C5H8 1,4-Pentadiene c591935  
630 C5H8 1-pentyne a1pentyne  
631 C5H8 2,3-Pentadiene c591968  
632 C5H8 Cyclobutane, methylene- c1120565  
633 C5H8 Cyclopentene c142290  
634 CH3CCCH2CH3 2-Pentyne 2pentyne  
635 C5H10 1-Butene, 2-methyl- c563462  
636 C5H10 2-Butene, 2-methyl- c513359  
637 C5H10 2-Pentene, (E)- c646048  
638 C5H10 2-Pentene, (Z)- c627203  
639 C5H10 Cyclopentane c287923  
640 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
641 CH2CHCH2CH2CH3 1-pentene pentene  
642 C5H11 2-Methylbut-2-yl radical c4348350  
643 C5H12 Butane, 2-methyl- buta2  
644 C5H12 Pentane pentane  
645 C5H12 Propane, 2,2-dimethyl- neopentane  
646 Si(CH3)4 tetramethylsilane tms  
647 N2O3 Dinitrogen trioxide n2o3  
648 C3H2N2 Malononitrile c3h2n2  
649 C2H3N3 1H-1,2,4-Triazole c288880  
650 C3H4N2 1H-Pyrazole 1hpyraz  
651 C4H5N (E)-2-Butenenitrile c627269  
652 C4H5N (Z)-2-Butenenitrile c1190767  
653 C4H5N 2H-pyrrole pyrrole2  
654 C4H5N 3H-pyrrole pyrrole3  
655 C4H5N Cyclopropanecarbonitrile c5500210  
656 CH2CHCH2CN Allylcyanide ch2chch2cn  
657 C3H6N2 3-Aminopropionitrile c151188  
658 C5H8 Bicyclo[2.1.0]pentane c185944  
659 C5H8 Spiropentane c157404  
660 C4H9N Cyclobutylamine cbam  
661 C4H9N Pyrrolidine pyrrolidine  
662 C3H10N2 1,2-Diaminopropane diampr12  
663 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
664 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
665 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
666 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
667 C3O2+ Carbon suboxide cation c3o2+  
668 CaCO3 Calcium Carbonate caco3  
669 PO4--- phosphate po4---  
670 SO4-- sulfate so4--  
671 HSO4- bisulfate anion hso4-  
672 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
673 H2SO4 Sulfuric acid h2so4  
674 CH3C(O)OO acetyl peroxy radical ch3coo2  
675 CH3NO3 Methyl nitrate ch3no3  
676 H3PO4 Phosphoric Acid h3po4  
677 C4H4O+ Furan cation furan+  
678 C4H4S Thiophene furans  
679 C3H4O2 β–Propiolactone beta  
680 C3H4O2 2-Propenoic acid propenoic2  
681 C3H4O2 propanedial propanedial  
682 C3H4O2 propenalol propenalol  
683 C2H4O3 trioxolane124 triox  
684 HOCH2COOH Hydroxyacetic acid hac  
685 CH2CHCONH2 Acrylamide c79061  
686 CH5N3S Hydrazinecarbothioamide c79196  
687 H2NCH2COOH Glycine glycine  
688 C4H6O cis-2-butenal butenal2c  
689 C4H6O Cyclobutanone cbutone  
690 C4H6O Furan, 2,3-dihydro- furan23h  
691 C4H6O Furan, 2,5-dihydro- furan25h  
692 CH2CHOCHCH2 Vinyl ether vinylether  
693 CHOCHCHCH3 2-Butenal butenal2  
694 C4H6S Thiophene, 2,3-dihydro- thiop23h  
695 C4H6S Thiophene, 2,5-dihydro- thiop25h  
696 C2H6N2O Urea, methyl- c598505  
697 C3H6O2 1,3-Dioxolane dioxolane  
698 CH3COOCH3 methyl acetate aame  
699 CH3SSSCH3 dimethyl trisulfide c2h6s3  
700 C3H7NO dimethylformamide dmf  
701 C3H7NO Propanamide propanam  
702 C2H3OC2H5 Ethene, ethoxy- c109922  
703 C4H8O Cyclobutanol c2919235  
704 C4H8O Furan, tetrahydro- thf  
705 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
706 CH3COCH2CH3 2-Butanone buta2one  
707 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
708 CHOCH2CH2CH3 Butanal butanal  
709 C3H8O2 1,3-Propanediol c504632  
710 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
711 C3H8O2 Methane, dimethoxy- c109875  
712 C3H8O2 Propylene glycol c57556  
713 C3H8S2 1,3-Propanedithiol c109808  
714 C4H10O 1-Propanol, 2-methyl- c78831  
715 C4H10O 2-Butanol, (.+/-.)- butanol2  
716 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
717 C4H10O Propane, 2-methoxy- c598538  
718 C4H10O+ 1-Butanol cation butanol1+  
719 C2H5SC2H5 Diethyl sulfide etset  
720 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
721 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
722 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
723 FNO3 Fluorine nitrate fno3  
724 ClONO2 Chlorine nitrate clono2  
725 TiCl4 Titanium tetrachloride ticl4  
726 ClO4- perchlorate anion clo4-  
727 BF4- tetrafluoroboron anion bf4-  
728 ClFO3 Perchloryl fluoride clfo3  
729 SO2Cl2 Sulfuryl chloride so2cl2  
730 F3NO Nitrogen trifluoride oxide f3no  
731 F3PO Phosphoryl fluoride pf3o  
732 Cl3PO Phosphoryl chloride pcl3o  
733 CF4 Carbon tetrafluoride cf4  
734 SiF4 Silicon tetrafluoride sif4  
735 CFCl3 Trichloromonofluoromethane cfcl3  
736 CCl4+ Carbon tetrachloride cation ccl4+  
737 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
738 SiCl4 Silane, tetrachloro- sicl4  
739 CF3I trifluoroiodomethane cf3i  
740 CBrCl3 Methane, bromotrichloro- cbrcl3  
741 CCl3I trichloroiodomethane ccl3i  
742 CFClBrI fluorochlorobromoiodomethane cfclbri  
743 CF2I2 difluorodiiodomethane cf2i2  
744 CBr4 Carbon tetrabromide cbr4  
745 CCl2I2 dichlorodiiodomethane ccl2i2  
746 CBr3I tribromoiododmethane cbr3i  
747 CI4 tetraiodomethane ci4  
748 SiI4 silicon tetraiodide sii4  
749 C2HF3 Trifluoroethylene c2hf3  
750 C2HF3+ Trifluoroethylene cation c2hf3+  
751 CHClCCl2 Trichloroethylene chclccl2  
752 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
753 HSO3F Fluorosulfonic acid hso3f  
754 CHClCCHCl 1,3-dichloroallene chclcchcl  
755 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
756 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
757 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
758 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
759 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
760 NH3BCl3 Amminetrichloroboron nh3bcl3  
761 C3H5ClO Oxirane, (chloromethyl)- c106898  
762 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
763 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
764 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
765 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
766 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
767 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
768 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
769 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
770 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
771 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
772 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
773 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
774 C4H9F 1-fluorobutane butaf1  
775 CH3CHFCH2CH3 2-fluorobutane butaf2  
776 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
777 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
778 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
779 XeF4 Xenon tetrafluoride xef4  
780 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
781 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
782 C6H4 Benzyne benzyne  
783 C6H5 phenyl phenyl  
784 C6H6 2,4-Hexadiyne hexadiyne  
785 C6H6 3,4-Dimethylenecyclobutene cb34m  
786 C6H6+ Benzene cation c6h6+  
787 C6H8 (E)-hexa-1,3,5-triene c821078  
788 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
789 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
790 C6H8 1,3-Cyclohexadiene cyhexadiene13  
791 C6H8 1,4-Cyclohexadiene cyhexadiene14  
792 C6H8 3-Methylenecyclopentene c930267  
793 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
794 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
795 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
796 C6H10 1,3-Hexadiene, (E)- hexdi13e  
797 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
798 C6H10 1,4-Hexadiene, (E)- hexdi14t  
799 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
800 C6H10 1-Butyne, 3,3-dimethyl- c917920  
801 C6H10 1-Hexyne hexyne1  
802 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
803 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
804 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
805 C6H10 2-Hexyne c764352  
806 C6H10 cyclohexene cyclohexene  
807 C6H10 Cyclopentene, 1-methyl- c693890  
808 C6H10 Cyclopentene, 3-methyl- c1120623  
809 C6H10 Cyclopentene, 4-methyl- c1759815  
810 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
811 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
812 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
813 C6H12 (E)-2-Hexene e2hexene  
814 C6H12 (E)-3-methylpent-2-ene c616126  
815 C6H12 (Z)-3-methylpent-2-ene c922623  
816 C6H12 (Z)-hex-2-ene z2hexene  
817 C6H12 2,3-dimethyl-but-2-ene tmeet  
818 C6H12 3-methylenepentane c760214  
819 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
820 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
821 C6H12 Cyclohexane cyclohexane  
822 C6H12 Cyclopentane, methyl- c96377  
823 C6H12 Ethylcyclobutane c4806615  
824 C6H14 Butane, 2,2-dimethyl- buta22  
825 C6H14 Butane, 2,3-dimethyl- buta23  
826 C6H14 Hexane hexane  
827 C6H14 Pentane, 2-methyl- penta2  
828 C6H14 Pentane, 3-methyl- penta3  
829 C4N2 2-Butynedinitrile c4n2  
830 C2H2N4 sym-tetrazine ttz  
831 C3H3N3 1,3,5-Triazine triazine135  
832 CH3N5 5-Aminotetrazole c4418615  
833 C4H4N2 1,3-Diazine diazine13  
834 C4H4N2 Pyrazine pyrazine  
835 C4H4N2 Pyridazine pyridazine  
836 C4H4N2 Succinonitrile c110612  
837 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
838 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
839 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
840 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
841 C5H5N E-2,4-pentadienenitrile bdcn  
842 C5H5N Pyridine pyridine  
843 B3N3H6 borazine borazine  
844 C6H6 Fulvene fulvene  
845 C4H6N2 1H-Imidazole, 2-methyl- c693981  
846 C5H7N (E)-2-Pentenenitrile c26294984  
847 C5H7N (E)-3-Pentenenitrile c16529661  
848 C5H7N (Z)-2-Pentenenitrile c25899507  
849 C5H7N 1H-Pyrrole, 1-methyl- c96548  
850 C5H7N Cyclobutanecarbonitrile c4426113  
851 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
852 C5H9N Butanenitrile, 2-methyl- c18936179  
853 C5H9N Pentanenitrile c110598  
854 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
855 C6H10 Bicyclo[3.1.0]hexane c285585  
856 C5H11N Cyclopentanamine cypentam  
857 C5H11N Piperidine piper  
858 C4H12N2 1,2-Butanediamine c4426486  
859 C4H12N2 2-Methyl-1,2-propanediamine c811938  
860 Li2CO3 Lithium Carbonate li2co3  
861 C2O4-- oxalate anion c2o4  
862 C2H3NO3 Oxamic acid oxamic  
863 C4H4O2 2(5H)-Furanone furanone  
864 C4H4O2 2-Oxetanone, 4-methylene- c674828  
865 C2H4N2O2 Oxalamide oxalamide  
866 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
867 C3H4S3 1,3-Dithiolane-2-thione c822388  
868 C4H5NO 3-Methylisoxazole isox3m  
869 C4H5NO Isoxazole, 5-methyl- c5765446  
870 C4H5NS 4-Methylthiazole c693958  
871 C2H5NO3 Nitric acid, ethyl ester c625581  
872 C5H6O 2-methylfuran furan2m  
873 C5H6O 3-Methylfuran furan3m  
874 C5H6S Thiophene, 2-methyl- c554143  
875 C5H6S Thiophene, 3-methyl- c616444  
876 C4H6O2 2,3-Butanedione c431038  
877 C4H6O2 2-Propenoic acid, methyl ester c96333  
878 C4H6O2 Crotonic Acid crot  
879 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
880 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
881 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
882 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
883 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
884 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
885 C4H6OS Vinyl sulfoxide c1115157  
886 CH6N4S Carbonothioic dihydrazide thiacarb  
887 C2H6N2O2 (E)-Azodioxymethane c37765154  
888 C2H6N2O2 Dimethylnitroamine c4164287  
889 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
890 C2H6O3S Sulfurous acid, dimethyl ester c616422  
891 C4H7NO 2-Pyrrolidinone c616455  
892 C4H7NO Methacrylamide c79390  
893 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
894 HCONH2CN2H4 formamide aminomethanimine dimer d13  
895 C3H7ONO Propyl nitrite prono  
896 CH3CH(CH3)ONO Isopropyl nitrite c541424  
897 CH3CH(NH2)COOH Alanine alanine  
898 CH3NHCH2COOH Sarcosine sarcosine  
899 NH2CH2CH2COOH β–alanine betaalanine  
900 NH2COOC2H5 Urethane urethane  
901 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
902 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
903 C5H8O Methyl cyclopropyl ketone c765435  
904 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
905 NH2CONHC2H5 Urea, ethyl- c625525  
906 C4H8O2 1,3-Dioxane dioxan13  
907 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
908 C4H8O2 1,4-Dioxane dioxan14  
909 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
910 C4H8OS s-Ethyl thioacetate c625605  
911 C3H8O3 1,2,3-Propanetriol glycerin  
912 C3H8O2S (Methylsulfonyl)ethane c594434  
913 C4H9NO Butanamide c541355  
914 C4H9NO Propanamide, 2-methyl- c563837  
915 C5H10O 2-Butanone, 3-methyl- c563804  
916 C5H10O 2H-Pyran, tetrahydro- c142687  
917 C5H10O 2-Pentanone mpk  
918 C5H10O Cyclopentanol c96413  
919 C5H10O Oxetane, 3,3-dimethyl- c6921353  
920 C5H10O Pentanal pal  
921 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
922 C5H10S 3-Ethylthio-1-propene c5296628  
923 C5H10S Cyclopentanethiol c1679078  
924 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
925 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
926 C4H10O2 1,1-Dimethoxyethane c534156  
927 C4H10O2 1,3-Butanediol budiol13  
928 C4H10O2 1,4-Butanediol budiol14  
929 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
930 C4H10OS Diethyl sulfoxide c70291  
931 C4H10S2 1,4-Butanedithiol budisl14  
932 C4H11NO Diethylhydroxylamine c3710847  
933 C5H12O 1-Butanol, 2-methyl- c137326  
934 C5H12O 1-Butanol, 3-methyl- c123513  
935 C5H12O 1-Pentanol pentanol1  
936 C5H12O 2-Butanol, 3-methyl- c598754  
937 C5H12O 2-Pentanol peol2  
938 C5H12O 3-Pentanol pentan3ol  
939 C5H12O Butane, 1-methoxy- meobu  
940 C5H12O Propane, 1-ethoxy- proet  
941 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
942 C5H12S 1-Butanethiol, 2-methyl- c1878188  
943 C5H12S 1-Butanethiol, 3-methyl- c541311  
944 C5H12S 1-Pentanethiol c110667  
945 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
946 C5H12S 2-Butanethiol, 2-methyl- c1679090  
947 C5H12S 2-Butanethiol, 3-methyl- c2084186  
948 C5H12S Butane, 1-(methylthio)- c628295  
949 C5H12S Ethyl propyl sulfide c4110503  
950 C5H12S Propane, 2-(ethylthio)- c5145993  
951 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
952 CF3CN Acetonitrile, trifluoro- cf3cn  
953 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
954 B2F4 Diboron tetrafluoride b2f4  
955 B2Cl4 Diboron tetrachloride b2cl4  
956 C2F4 Tetrafluoroethylene c2f4  
957 C2F4+ Tetrafluoroethylene cation c2f4+  
958 C2FCl3 fluorotrichloroethene c2fcl3  
959 C2Cl4 Tetrachloroethylene c2cl4  
960 AsF5 Arsenic pentafluoride asf5  
961 PCl5 Phosphorus pentachloride pcl5  
962 SbCl5 Antimony pentachloride sbcl5  
963 BrF5 bromine pentafluoride brf5  
964 ClF5 chlorinepentafluoride clf5  
965 IF5 pentafluoroiodine if5  
966 CF3CHO trifluoroacetaldehyde cf3cho  
967 CCl3CHO trichloroacetaldehyde ccl3cho  
968 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
969 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
970 CF3COOH trifluoroacetic acid cf3cooh  
971 C4H3ClO Furan, 2-chloro fur2cl  
972 C4H3ClO Furan,3-chloro fur3cl  
973 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
974 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
975 C4H8Cl2 1,4-Dichlorobutane c110565  
976 C4H8Cl2 Butane, 1,2-dichloro- c616217  
977 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
978 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
979 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
980 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
981 C5H11Cl Pentane, 1-chloro- pencl1  
982 C6H5CH2 benzyl radical benzyl  
983 C6H5CH3 toluene toluene  
984 C7H8 cycloheptatriene cht  
985 C7H8 Norbornadiene norbor  
986 C7H8 Quadricyclane qucy  
987 C7H12 Norbornane nor  
988 C7H16 2-methylhexane 2mhex  
989 C7H16 3-methylhexane hex3m  
990 C7H16 heptane heptane  
991 C6H7N 2-Methylpyridine mp  
992 C6H5NH2 aniline aniline  
993 C6H13N 2-Methylpiperidine pip2m  
994 C6H13N cyclohexanamine cham  
995 C6H15N triethylamine tea  
996 N2O5 Dinitrogen pentoxide n2o5  
997 C4H2O3 Maleic Anhydride malan  
998 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
999 C6H5O phenoxy radical phenoxy  
1000 C5H5NO 2(1H)-Pyridinone c72762006  
1001 C5H5NO 2(3H)-Pyridinone c9000048  
1002 C5H5NO 2(5H)-Pyridinone c9000037  
1003 C5H5NO 2-Pyridinol c109104  
1004 C5H5NO 3(2H)-Pyridinone c9000004  
1005 C5H5NO 3(4H)-Pyridinone c9000026  
1006 C5H5NO 3(6H)-Pyridinone c9000015  
1007 C5H5NO 3-Pyridinol c109002  
1008 C5H5NO 4(1H)-Pryidinone c9000060  
1009 C5H5NO 4(3H)-Pryidinone c9000059  
1010 C5H5NO 4-Pyridinol c626642  
1011 C6H5OH phenol phenol  
1012 C6H6O 2,4-Cyclohexadienone c24599573  
1013 C6H5SH Benzenethiol phsh  
1014 HO2CCHNH2CH2OH Serine serine  
1015 C4H8O2S Sulfolane sulfolane  
1016 CH(C2H3)3 trivinyl methane tvm  
1017 C6H10O cyclohexanone chexo  
1018 C6H12O hexanal c6h12o  
1019 C3H7OC3H7 di-n-propyl ether propr  
1020 CF3COF trifluoroacetyl fluoride cf3cof  
1021 CF3COCl trifluoroacetyl chloride cf3cocl  
1022 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
1023 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
1024 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
1025 CCl3CHCl2 pentachloroethane ccl3chcl2  
1026 C6H5F Fluorobenzene bzf  
1027 C6H5Cl chlorobenzene bzcl  
1028 C6H5Br bromobenzene bzbr  
1029 C6H5CCH phenylacetylene phac  
1030 C8H6 benzocyclobutadiene bcbd  
1031 C8H6 Pentalene pentalene  
1032 C6H5CHCH2 Styrene styrene  
1033 C8H8 cyclooctatetraene cot  
1034 C6H5CH2CH3 Ethylbenzene etbz  
1035 CH3C6H4CH3 meta-xylene mxylene  
1036 CH3C6H4CH3 paraxylene pxylene  
1037 C8H14 Bicyclo[2.2.2]octane bico222  
1038 C8H16 cyclooctane cyclooct  
1039 (CH3)3CC(CH3)3 tetramethylbutane tmb  
1040 C8H18 Octane c8h18  
1041 C6H5CN phenyl cyanide phcn  
1042 C4O4-- squarate dianion c4o4--  
1043 S8 Octasulfur s8  
1044 C6H4O2 parabenzoquinone pbq  
1045 C4H4N2O2 Uracil uracil  
1046 C6H5OCH3 Anisole anisole  
1047 C6H12O2 Methyl pivalate c598981  
1048 C6H12O2 Hexanoic acid hexa  
1049 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
1050 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
1051 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
1052 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
1053 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
1054 C2F6 hexafluoroethane c2f6  
1055 IF7 Iodine heptafluoride if7  
1056 C6H4F2 metadifluorobenzene mdfb  
1057 C6H4F2 orthodifluorobenzene odfb  
1058 C9H8 Indene indene  
1059 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
1060 C9H20 Nonane nonane  
1061 C5H4N4 purine purine  
1062 C8H7N Indole indole  
1063 C6H5NO2 Nitrobenzene c6h5no2  
1064 C6H5COOH benzoic acid benzo  
1065 CH3COC6H5 acetophenone acph  
1066 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
1067 C6H3F3 Benzene trifluoride 123 bzf3a  
1068 C8H18O 1-Octanol octanol  
1069 C10H16 adamantane adamantane  
1070 C6N4 Tetracyanoethylene tcne  
1071 C6N4- tetracyanoethylene anion tcne-  
1072 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
1073 C3F8 perfluoropropane c3f8  
1074 Fe(CO)5 Iron pentacarbonyl ipc  
1075 Fe(C5H5)2 ferrocene fecp2  
1076 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1077 C12H8 Acenaphthylene acenaph  
1078 C12H10 biphenyl biphenyl  
1079 C12H10 Heptalene heptalene  
1080 C6H12O6 Inositol inositol  
1081 C6F6 hexafluorobenzene c6f6  
1082 C14H10 Anthracene anth  
1083 C14H10 Phenanthrene phenanthrene  
1084 C12H10N2 azobenzene azobenzene  
1085 C16H10 Pyrene pyrene  
1086 C18H12 Tetracene tetracene  
1087 C60 Buckminsterfullerene c60