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Computational Chemistry Comparison and Benchmark DataBase
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 LSDA /aug-cc-pVDZ

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count Species Name State Conformation
1 D Deuterium atom 1SKh
2 H Hydrogen atom 1SKh
3 H- Hydrogen atom anion 2SKh
4 H+ Hydrogen atom cation  Kh
5 D2 Deuterium diatomic 1ΣgD∞h
6 H2 Hydrogen diatomic 1ΣgD∞h
7 H2- hydrogen diatomic anion 2Σu+D∞h
8 H2+ Hydrogen cation 2Σg+D∞h
9 HD Deuterium hydride 1ΣgD∞h
10 H3+ hydrogen trimer cation 1A1'D3h
11 He Helium atom 1SKh
12 HeH+ Helium hydride cation 1ΣC∞v
13 He2+ helium diatomic cation 2ΣuD∞h
14 Li Lithium atom 2SKh
15 Li- Lithium atom anion 1SKh
16 Li+ Lithium atom cation 1SKh
17 Na Sodium atom 2SKh
18 Na- Sodium atom anion 1SKh
19 Na+ Sodium atom cation 1SKh
20 LiH Lithium Hydride 1ΣC∞v
21 LiH- lithium hydride anion 2ΣC∞v
22 LiH+ lithium hydride cation 2ΣC∞v
23 NaH sodium hydride 1ΣC∞v
24 NaH+ sodium hydride cation 2ΣC∞v
25 Be Beryllium atom 1SKh
26 Be- Beryllium atom anion 2PKh
27 Be+ Beryllium atom cation 2SKh
28 Mg Magnesium atom 1SKh
29 Mg- Magnesium atom anion 2PKh
30 Mg+ Magnesium atom cation 2SKh
31 BeH beryllium monohydride 2ΣC∞v
32 BeH- berylium monohydride anion 1ΣC∞v
33 BeH+ beryllium monohydride cation 1ΣC∞v
34 MgH magnesium monohydride 2ΣC∞v
35 MgH- magnesium monohydride anion 1ΣC∞v
36 MgH+ magnesium monohydride cation 1ΣC∞v
37 TiH Titanium monohydride 4ΦC∞v
38 BeH2 beryllium dihydride 1ΣgD∞h
39 BeH2+ Beryllium dihydride cation 2ΣC∞v
40 BeH2+ Beryllium dihydride cation 2ΣuD∞h
41 MgH2 magnesium dihydride 1ΣgD∞h
42 B Boron atom 2PKh
43 B Boron atom 4PKh
44 B- Boron atom anion 3PKh
45 B+ Boron atom cation 1SKh
46 Al Aluminum atom 2PKh
47 Al- Aluminum atom anion 3PKh
48 Al+ Aluminum atom cation 1SKh
49 Sc Scandium atom 2DKh
50 Sc+ Scandium cation 3DKh
51 Ga Gallium atom 2P 
52 Ga- Gallium atom anion 3POh
53 Ga+ Gallium atom cation 1S 
54 BH Boron monohydride 1ΣC∞v
55 BH Boron monohydride 3ΠC∞v
56 BH- boron monohydride anion 2ΠC∞v
57 BH- boron monohydride anion 4ΣC∞v
58 AlH aluminum monohydride 1ΣC∞v
59 AlH- aluminum monohydride anion 2ΠC∞v
60 AlH+ aluminum monohydride cation 2ΣC∞v
61 ScH Scandium monohydride 1ΣC∞v
62 ScH+ Scandium monohydride cation 2ΣC∞v
63 GaH Gallium monohydride 1ΣC∞v
64 GaH+ Gallium monohydride cation 2ΣC∞v
65 BH2 boron dihydride 2A1C2v
66 BH2- boron dihydride anion 3B1C2v
67 BH2- boron dihydride anion 1A1C2v
68 BH2+ Boron dihydride cation 1ΣgD∞h
69 AlH2 aluminum dihydride 2A1C2v
70 AlH2- aluminum dihydride anion 1A1C2v
71 AlH2+ aluminum dihydride cation 1ΣgD∞h
72 BH3 boron trihydride 1A1'D3h
73 BH3- boron trihydride anion 2A2"D3h
74 BH3+ boron trihydride cation 2E'D3h
75 BH3+ boron trihydride cation 2B2C2v
76 AlH3 aluminum trihydride 1A1'D3h
77 AlH3- aluminum trihydride anion 2A2"D3h
78 AlH3+ aluminum trihydride cation 2ED3h
79 AlH3+ aluminum trihydride cation 2A1C2v
80 ScH3 Scandium trihydride 1A1'D3h
81 ScH3 Scandium trihydride 1A1C3v
82 GaH3 Gallium trihydride 1A1'D3h
83 BH4 borohydride 2B2C2v
84 BH4- borohydride anion 1A1Td
85 AlH4- Aluminum tetrahydride anion 1A1Td
86 C Carbon atom 3P0Kh
87 C Carbon atom 3P1Kh
88 C- Carbon atom anion 4SKh
89 C- Carbon atom anion 2DKh
90 C+ Carbon atom cation 2PKh
91 Si Silicon atom 3PKh
92 Si Silicon atom 1SKh
93 Si- Silicon atom anion 4SKh
94 Si+ Silicon atom cation 2PKh
95 Ge Germanium atom 3PKh
96 Ge- Germanium anion 4SKh
97 Ge+ Germanium cation 2PKh
98 CH Methylidyne 2Π1/2C∞v
99 CH Methylidyne 4Σ-C∞v
100 CH- methylidyne anion 3ΣC∞v
101 CH+ Methylidyne cation 1ΣC∞v
102 SiH Silylidyne 2ΠC∞v
103 SiH- silicon monohydride anion 3ΣC∞v
104 SiH+ silicon monohydride cation 1ΣC∞v
105 GeH germylidene 2ΠC∞v
106 GeH+ Germaniun monohyrdide cation 1ΣC∞v
107 CH2 Methylene 3B1C2v
108 CH2 Methylene 3ΣGD∞h
109 CH2 Methylene 1A1C2v
110 CH2+ methylene cation 2A1C2v
111 CH2+ methylene cation 2ΠD∞h
112 SiH2 silicon dihydride 1A1C2v
113 SiH2 silicon dihydride 3B1C2v
114 SiH2- silicon dihydride anion 2B1C2v
115 SiH2+ silicon dihydride cation 2A1C2v
116 GeH2 germylene 1A1C2v
117 GeH2- germylene anion 2B1C2v
118 CH3 Methyl radical 2A1D3h
119 CH3- methyl anion 1A1C3v
120 CH3+ methyl cation 1A1'D3h
121 SiH3 Silyl radical 2A1C3v
122 SiH3- Silyl anion 1A1C3v
123 SiH3+ Silyl cation 1A1'D3h
124 GeH3 Germyl radical 2A1C3v
125 GeH3+ germyl cation 1A1'D3h
126 CD4 methane-d4 1A1Td
127 CH2D2 methane-d2 1A1C2v
128 CH3D methane-d 1A1C3v
129 CH4- Methane anion 2A1Td
130 CH4- Methane anion 2A1C3v
131 CHD3 methane-d3 1A1C3v
132 SiH4 Silane 1A1Td
133 GeH4 Germane 1A1Td
134 N Nitrogen atom 4SKh
135 N- Nitrogen atom anion 3SKh
136 N+ Nitrogen atom cation 3PKh
137 P Phosphorus atom 4SKh
138 P- Phosphorus atom anion 3PKh
139 P+ Phosphorus atom cation 3PKh
140 V Vanadium atom 4FKh
141 V+ Vanadium atom cation 5DKh
142 As- Arsenic anion 3PKh
143 As+ Arsenic cation 3PKh
144 NH Imidogen 3Σ-C∞v
145 NH Imidogen 1Σ+C∞v
146 NH- Imidogen anion 2ΠC∞v
147 NH+ imidogen cation 2ΠC∞v
148 PH phosphorus monohydride 3Σ-C∞v
149 PH phosphorus monohydride 1ΔC∞v
150 PH- phosphorus monohydride anion 2ΠC∞v
151 PH+ phosphorus monohydride cation 2ΠC∞v
152 AsH Arsenic monohydride 3ΣC∞v
153 AsH Arsenic monohydride 1ΣC∞v
154 AsH+ Arsenic monohydride cation 2ΠC∞v
155 ND2 Amidogen-d2 2B1C2v
156 NH2 Amino radical 2B1C2v
157 NH2- amino anion 1A1C2v
158 NH2+ Amino cation 3B1C2v
159 NH2+ Amino cation 1A1C2v
160 PH2 Phosphino radical 2B1C2v
161 PH2- Phosphino anion 1A1C2v
162 PH2+ Phosphino cation 1A1C2v
163 AsH2 Arsenic dihydride 2A1C2v
164 AsH2+ Arsenic dihydride cation 1A1C2v
165 ND3 Ammonia-d3 1A1C3v
166 NH3 Ammonia 1A1C3v
167 NH3- Ammonia anion 2A1C3v
168 NH3+ ammonia cation 2A2"D3h
169 PH3 Phosphine 1A1C3v
170 PH3+ Phosphine cation 2A1C3v
171 AsH3 Arsine 1A1C3v
172 NH4+ ammonium cation 1A1Td
173 PH4+ phosphonium cation   
174 O Oxygen atom 3SKh
175 O- Oxygen atom anion 2PKh
176 O+ Oxygen atom cation 4SKh
177 S Sulfur atom 3PKh
178 S- Sulfur atom anion 2PKh
179 S+ Sulfur atom cation 4SKh
180 Se Selenium atom 3PKh
181 Se- Selenium atom anion 2PKh
182 Se+ Selenium atom cation 4SKh
183 DO Hydroxyl-d 2ΠC∞v
184 OH Hydroxyl radical 2ΠC∞v
185 OH- hydroxide anion 1ΣC∞v
186 OH+ hydoxyl cation 3ΣC∞v
187 OH+ hydoxyl cation 1ΣC∞v
188 DS Mercapto-d 2ΠC∞v
189 HS Mercapto radical 2ΠC∞v
190 HS- mercapto anion 1ΣC∞v
191 HS+ sulfur monohydride cation 3ΣC∞v
192 CrH Chromium hydride 6ΣC∞v
193 CrH+ Chromium hydride cation 5ΣC∞v
194 HSe Selenium monohydride 2ΠC∞v
195 HSe- selenium monohydride anion 1ΣC∞v
196 HSe+ selenium monohydride cation 3ΣC∞v
197 HSe+ selenium monohydride cation 1ΣC∞v
198 D2O Deuterium oxide 1A1C2v
199 H2O Water 1A1C2v
200 HDO Water-d1 1A1C2v
201 D2S Hydrogen sulfide-d2 1A1C2v
202 H2S Hydrogen sulfide 1A1C2v
203 H2S- Hydrogen sulfide anion 2A'Cs
204 H2S+ Hydrogen sulfide cation 2B1C2v
205 H2Se Hydrogen selenide 1A1C2v
206 H2Se+ Hydrogen selenide cation 2B1C2v
207 H3O+ hydronium cation 1A1C3v
208 H3S+ Sulfonium cation 1A1C3v
209 H3Se+ Hydrogen Selenide, protonated 1A1C3v
210 F Fluorine atom 2PKh
211 F- Fluorine atom anion 1SKh
212 F+ Fluorine atom cation 3SKh
213 F+ Fluorine atom cation 1DKh
214 Cl Chlorine atom 2PKh
215 Cl- Chlorine atom anion 1SKh
216 Cl+ Chlorine atom cation 3PKh
217 Cl+ Chlorine atom cation 1DKh
218 Br Bromine atom 2PKh
219 Br- Bromine atom anion 1SKh
220 Br+ Bromine atom cation 3PKh
221 DF Hydrofluoric acid-d 1ΣC∞v
222 HF Hydrogen fluoride 1ΣC∞v
223 HF- hydrogen fluoride anion 2ΣC∞v
224 HF+ hydrogen fluoride cation 2ΠC∞v
225 DCl Hydrochloric acid-d 1ΣC∞v
226 HCl Hydrogen chloride 1ΣC∞v
227 HCl- hydrogen chloride anion 2ΣC∞v
228 HCl+ hydrogen chloride cation 2ΠC∞v
229 HBr hydrogen bromide 1ΣC∞v
230 HBr- hydrogen bromide anion 2ΣC∞v
231 HBr+ hydrogen bromide cation 2ΠC∞v
232 H2F+ dihydrogen fluoride cation 1A1C2v
233 H2Cl+ dihydrogen monochloride cation 1A1C2v
234 H2Br+ protonated hydrogen bromide 2A1C2v
235 Ne Neon atom 1SKh
236 Ne- Neon atom anion 2SKh
237 Ne+ Neon atom cation 2PKh
238 Ar Argon atom 1SKh
239 Ar- Argon atom anion 2SKh
240 Ar+ Argon atom cation 2PKh
241 Kr Krypton atom 1SKh
242 Kr+ Krypton cation 2PKh
243 NeH neon hydrogen 2ΣC∞v
244 NeH+ neon hydrogen cation 1ΣC∞v
245 ArH+ Argon hydride cation 1ΣC∞v
246 KrH+ Protonated Krypton 1ΣC∞v
247 H2Ar H2 Ar dimer 1ΣC∞v
248 Li2 Lithium diatomic 1ΣgD∞v
249 Li2- lithium diatomic anion 2ΣuD∞h
250 NaLi lithium sodium 1ΣC∞v
251 NaLi- lithium sodium anion 2ΣC∞v
252 NaLi+ lithium sodium cation 2ΣC∞v
253 Na2 Sodium diatomic 1ΣgD∞h
254 Na2- sodium diatomic anion 2ΣuD∞h
255 Na2+ sodium diatomic cation 2ΣgD∞h
256 LiBe Lithium Beryllium 2ΣC∞v
257 LiMg Lithium magnesium 2ΣC∞v
258 NaBe Sodium Beryllium 2ΣC∞v
259 NaMg Sodium Magnesium 2ΣC∞v
260 Be2 Beryllium diatomic 1ΣgD∞h
261 Be2 Beryllium diatomic 3ΠgD∞h
262 Be2- Beryllium diatomic anion 2ΠuD∞h
263 Be2+ Beryllium diatomic cation 2ΣuD∞h
264 BeMg Beryllium Magnesium 1ΣC∞v
265 Mg2 Magnesium diatomic 1ΣgD∞h
266 Mg2- magnesium diatomic anion 2ΠUD∞h
267 Mg2+ magnesium diatomic cation 2ΣuD∞h
268 LiB Lithium boride 3ΠC∞v
269 NaAl Sodium aluminum 1ΣC∞v
270 BeB Beryllium monoboride 2ΠC∞v
271 B2 Boron diatomic 3ΣgD∞h
272 B2 Boron diatomic 1ΣgD∞h
273 B2 Boron diatomic 5ΣuD∞h
274 B2+ Boron diatomic cation 2ΠD∞h
275 BAl Boron Aluminum 3ΣC∞v
276 Al2 Aluminum diatomic 3ΣgD∞h
277 Al2 Aluminum diatomic 1ΣgD∞h
278 Al2- aluminum diatomic anion 4ΣgD∞h
279 Al2+ aluminum diatomic cation 2ΣgD∞h
280 BGa Boron Gallium 3ΣC∞v
281 AlGa Aluminum Gallium 3ΣC∞v
282 AlGa Aluminum Gallium 1ΣC∞v
283 Ga2 Gallium diatomic 3Piu 
284 LiBH4 Lithium borohydride 1A1C3v
285 B2H4 Diborane(4) D2d 1A1D2d
286 HBHHBH Diborane(4) C2V 1A1C2v
287 B2H6 Diborane 1AgD2h
288 Al2H6 dialane 1AGD2h
289 Ga2H6 digallane 1AGD2h
290 LiC Lithium Carbide 4ΣC∞v
291 BeC Beryllium Carbide 3Σ-C∞v
292 BeC Beryllium Carbide   
293 BC boron monocarbide 4Σ-C∞v
294 BC- boron monocarbide anion 3ΠuC∞v
295 BC- boron monocarbide anion 1Σg+C∞v
296 BC+ boron monocarbide cation 3ΣC∞v
297 BC+ boron monocarbide cation 1ΣC∞v
298 AlC Aluminum carbide 4ΣC∞v
299 BSi Boron silicide 4ΣC∞v
300 BSi Boron silicide 2ΣC∞v
301 C2 Carbon diatomic 1Σg+D∞h
302 C2 Carbon diatomic 3ΠuD∞h
303 C2- carbon diatomic anion 2ΣgD∞h
304 C2+ carbon diatomic cation 4ΣgD∞h
305 SiC silicon monocarbide 3ΣC∞v
306 SiC silicon monocarbide 1ΣC∞v
307 SiC- silicon monocarbide anion 2ΣgC∞v
308 SiC+ silicon monocarbide cation 2ΠC∞v
309 Si2 Silicon diatomic 3ΣgD∞h
310 Si2 Silicon diatomic 1ΣgD∞h
311 Si2- silcon diatomic anion 2ΣgD∞h
312 Si2+ silcon diatomic cation 2ΠD∞h
313 GeC Germanium monocarbide 1ΣC∞v
314 GeC Germanium monocarbide   
315 Ge2 Germanium diatomic 3ΣgD∞h
316 C2H Ethynyl radical 2ΣC∞v
317 C2H Ethynyl radical   
318 C2H- Ethynyl anion 1ΣC∞v
319 C2H+ Ethynyl cation 3ΠC∞v
320 C2H+ Ethynyl cation 1ΣC∞v
321 C2H2+ acetylene cation 2ΠuD∞h
322 CCH2 vinylidene 1A1C2v
323 CCH2 vinylidene 3B2C2v
324 CH3Li methyl lithium 1A1C3v
325 CH2BH methyleneborane 1A1C2v
326 C2H3 vinyl 2A'Cs
327 C2H3- vinyl anion 1A'Cs
328 C2H3+ vinyl cation 1A1C2V bridging H
329 C2H4- Ethylene anion 2AgC2h
330 C2H4+ Ethylene cation 2B3D2
331 CH3CH methylmethylene 3A"Cs
332 CH2SiH2 silaethylene 1A1C2v
333 CH3BH2 methylborane 1A'Cs
334 C2H5 Ethyl radical 2A'Cs
335 C2H5- Ethyl anion 1A'Cs
336 C2H5+ Ethyl cation 1A1C2v
337 C2H6 Ethane 1A1gD3d
338 C2H6 Ethane 1A1'D3h
339 C2H6+ ethane cation 2BgC2h
340 C2H6+ ethane cation 2AgCi
341 CH3SiH3 methyl silane 1A1C3
342 Si2H6 disilane 1EuD3d
343 GeH3CH3 methyl germane 1A1C3v
344 C2H7+ Ethane, protonated 1AC2
345 LiN Lithium Nitride 3ΣC∞v
346 LiN Lithium Nitride 1ΣC∞v
347 LiN+ Lithium Nitride cation 4ΣC∞v
348 BeN Beryllium mononitride 4ΣC∞v
349 BeN Beryllium mononitride 2ΠC∞v
350 BeN- Beryllium mononitride anion 1ΣC∞v
351 BeN+ Beryllium mononitride cation 3ΣC∞v
352 BeN+ Beryllium mononitride cation 1ΣC∞v
353 AlN- aluminum mononitride anion 2ΣC∞v
354 AlN+ aluminum mononitride cation 2ΠC∞v
355 BP Boron monophosphide 3ΠC∞v
356 BP Boron monophosphide 1ΣC∞v
357 AlP Aluminum monophosphide 3ΣC∞v
358 AlP Aluminum monophosphide 3ΠC∞v
359 AlP Aluminum monophosphide 1ΣC∞v
360 GaN Gallium mononitride 3ΠC∞v
361 GaN Gallium mononitride 1ΣC∞v
362 GaP Gallium monophosphide 3ΣC∞v
363 GaP Gallium monophosphide 1ΣC∞v
364 GaAs Gallium arsenide 3Π 
365 GaAs Gallium arsenide 1Σ 
366 BN boron nitride 3ΠC∞v
367 BN boron nitride 1ΣC∞v
368 AlN Aluminum nitride 3ΠiC∞v
369 AlN Aluminum nitride 1ΣC∞v
370 CN Cyano radical 2ΣC∞v
371 CN- cyanide anion 1ΣC∞v
372 CN+ Cyano cation 1ΣC∞v
373 CP Carbon monophosphide 2ΣC∞v
374 CP- carbon monophosphide anion 1ΣC∞v
375 CP+ carbon monophosphide cation 3ΣC∞v
376 CP+ carbon monophosphide cation 1ΣC∞v
377 SiN Silicon nitride 2ΣC∞v
378 SiN- silicon mononitride anion 1ΣC∞v
379 SiN+ silicon mononitride cation 3ΠC∞v
380 SiP Silicon monophosphide 2ΠC∞v
381 SiP- Silicon monophosphide anion 1ΣC∞v
382 SiP+ Silicon monophosphide cation 3ΣC∞v
383 SiP+ Silicon monophosphide cation 1ΣC∞v
384 N2 Nitrogen diatomic 1ΣgD∞h
385 N2- nitrogen diatomic anion 2ΠgD∞h
386 N2+ diatomic nitrogen cation 2ΣgD∞h
387 PN Phosphorus mononitride 1ΣC∞v
388 PN- phosphorus nitride anion 2ΠC∞v
389 PN+ phosphorus nitride cation 2ΠC∞v
390 P2 Phosphorus diatomic 1ΣgD∞h
391 P2- phosphorus diatomic anion 2ΠgD∞h
392 P2+ phosphorus diatomic cation 2ΠUD∞h
393 AsN Arsenic mononitride 1ΣC∞v
394 AsP Arsenic monophosphide 1ΣC∞v
395 As2 Arsenic diatomic 1ΣgD∞h
396 HNB hydrogen nitrogen boron 2ΣC∞v
397 HNC hydrogen isocyanide 1ΣC∞v
398 HCN Hydrogen cyanide 1ΣC∞v
399 HCN+ hydrogen cyanide cation 2ΠC∞v
400 HCP Phosphaethyne 1ΣC∞v
401 NNH Dinitrogen monohydride 2A'Cs
402 NNH+ Dinitrogen monohydride cation 1ΣC∞v
403 HPO Hydrogen phosphorus oxide 1A'Cs
404 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
405 HBNH Boranimine 1ΣC∞v
406 CNH2 Aminomethylidyne radical 2B2C2v
407 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
408 H2CN Dihydrogen cyanide radical 2B2C2v
409 H2CN+ hydrocyanonium cation 1A1C2v
410 HCNH methyleneazane 2A'CS cis
411 HCNH methyleneazane 2A'CS trans
412 HCNH+ N-protonated HCN 1ΣC∞v
413 N2H2 (E)-diazene 1AgC2h
414 N2H2 (Z)-Diazene 1A1C2v
415 N2H2+ trans-diazene cation 2AGC2h
416 CH2NH Methanimine 1A'Cs
417 CH2PH Phosphaethene 1A'Cs
418 CH2NH2+ methyleneamine cation 1A1C2v
419 N2H4+ hydrazine cation 2AGC2h
420 P2H4 Diphosphine 1AC2
421 CH3NH2+ methyl amine cation 2A'Cs
422 CH3PH2 Methyl phosphine 1A'Cs
423 N2H5+ protonated hydrazine 1A'Cs
424 BH3NH3 borane ammonia 1A1C3v
425 CH3NH3 methyl ammonium radical 2A1C3v
426 CH3NH3+ protonated methylamine 1A1C3v
427 CH3PH3+ methyl phosphine, protonated 1A1C3v
428 NH3NH3 Ammonia Dimer 1AgC2h
429 NH3NH3 Ammonia Dimer 1A'Cs
430 LiO lithium oxide 2ΣC∞v
431 LiO- lithium oxide anion 1ΣC∞v
432 LiO- lithium oxide anion 3ΣC∞v
433 LiO+ lithium oxide cation 3ΣC∞v
434 LiO+ lithium oxide cation 1ΣC∞v
435 LiS Lithium monosulfide 2ΠC∞v
436 LiS+ Lithium sulfide cation 3ΣC∞v
437 NaO sodium monoxide 2ΣC∞v
438 NaO- sodium oxide anion 1ΣC∞v
439 NaO+ sodium oxide cation 3ΣC∞v
440 NaS Sodium sulfide 2ΠC∞v
441 BeO beryllium oxide 1ΣC∞v
442 BeO- Beryllium monoxide anion 2ΣC∞v
443 BeO+ Beryllium monoxide cation 2ΠC∞v
444 BeS beryllium sulfide 1ΣC∞v
445 MgO magnesium oxide 1Σ+C∞v
446 MgO- magnesium oxide anion 2ΣC∞v
447 MgO+ magnesium oxide cation 2ΠC∞v
448 MgS magnesium sulfide 1ΣC∞v
449 MgS- magnesium sulfide anion 2ΣC∞v
450 MgS+ magnesium sulfide cation 2ΠC∞v
451 ZnS Zinc sulfide 1Σ+C∞v
452 BeS- Beryllium monosulfide anion 2ΣC∞v
453 BeS+ Beryllium monosulfide cation 2ΠC∞v
454 BO boron monoxide 2ΣC∞v
455 BO- boron monoxide anion 1ΣC∞v
456 AlO Aluminum monoxide 2ΣC∞v
457 AlO- Aluminum monoxide anion 1ΣC∞v
458 AlO+ aluminum monoxide cation 1ΣC∞v
459 BS boron sulfide 2ΣC∞v
460 BS- boron monosulfide anion 1ΣC∞v
461 BS+ boron monosulfide cation 1ΣC∞v
462 AlS Aluminum sulfide 2ΣC∞v
463 AlS- aluminum monosulfide anion 1ΣC∞v
464 AlS+ aluminum monosulfide cation 1ΣC∞v
465 ScO Scandium monoxide 2ΣC∞v
466 GaO Gallium monoxide 2ΣC∞v
467 CO Carbon monoxide 1ΣC∞v
468 CO Carbon monoxide 3ΠC∞v
469 CO- carbon monoxide anion 2ΠC∞v
470 CO+ carbon monoxide cation 2ΣC∞v
471 CS carbon monosulfide 1ΣC∞v
472 CS- carbon monosulfide anion 2ΠC∞v
473 CS+ carbon monosulfide cation 2ΣC∞v
474 SiO Silicon monoxide 1ΣC∞v
475 SiO- silicon monoxide anion 2ΠC∞v
476 SiO+ silicon monoxide cation 2ΣC∞v
477 SiS silicon monosulfide 1ΣC∞v
478 SiS- silicon monosulfide anion 2ΠC∞v
479 SiS+ silicon monosulfide cation 2ΣC∞v
480 TiO Titanium monoxide 3ΔC∞v
481 CSe Carbon monoselenide 1ΣC∞v
482 CSe- Carbon monoselenide anion 2ΠC∞v
483 CSe+ Carbon monoselenide cation 2ΣC∞v
484 GeO Germanium monoxide 1ΣC∞v
485 GeO+ Germanium monoxide cation 2ΣC∞v
486 GeS Germanium monosulfide 1ΣC∞v
487 NO Nitric oxide 2ΠC∞v
488 NO- nitric oxide anion 3ΣC∞v
489 NO- nitric oxide anion 1ΔC∞v
490 NO+ nitric oxide cation 1ΣC∞v
491 NS Mononitrogen monosulfide 2ΠC∞v
492 NS- nitrogen sulfide anion 3ΣC∞v
493 NS- nitrogen sulfide anion 1ΣC∞v
494 NS+ nitrogen sulfide cation 1ΣC∞v
495 PO Phosphorus monoxide 2ΠC∞v
496 PO- phosphorus monoxide anion 3ΣC∞v
497 PO+ phosphorus monoxide cation 1ΣC∞v
498 PS phosphorus sulfide 2ΣC∞v
499 PS- phosphorus monosulfide anion 3ΣC∞v
500 PS- phosphorus monosulfide anion 1ΣC∞v
501 PS+ phosphorus monosulfide cation 1ΣC∞v
502 VO Vanadium monoxide 4Σ- 
503 AsO Arsenic monoxide 2ΠC∞v
504 NSe Nitrogen monoselenide 2ΠC∞v
505 AsS Arsenic monosulfide 2ΠC∞v
506 PSe Phosphorus monoselenide 2ΠC∞v
507 AsSe Arsenic monoselenide 2ΠC∞v
508 O2 Oxygen diatomic 3ΣgD∞h
509 O2 Oxygen diatomic 1ΔgD∞h
510 O2- oxygen diatomic anion 2ΠD∞h
511 O2+ diatomic oxygen cation 2ΠgD∞h
512 SO Sulfur monoxide 3ΣC∞v
513 SO Sulfur monoxide 1ΣC∞v
514 SO- sulfur monoxide anion 2ΠC∞v
515 SO+ sulfur monoxide cation 2ΠC∞v
516 S2 Sulfur diatomic 3ΣgD∞h
517 S2 Sulfur diatomic 1ΣD∞h
518 S2- sulfur diatomic anion 2ΠD∞h
519 S2+ sulfur diatomic cation 2ΠD∞h
520 SeO Selenium monoxide 3ΣC∞v
521 SeO Selenium monoxide 1?C∞v
522 SeO- selenium monoxide anion 2ΠC∞v
523 SeO+ selenium monoxide cation 2ΠC∞v
524 SeS Selenium monosulfide 3ΣC∞v
525 SeS- selenium monosulfide anion 2ΠC∞v
526 SeS+ selenium monosulfide cation 2ΠC∞v
527 Se2 Selenium diatomic 3ΣgD∞h
528 Se2 Selenium diatomic 1Σg+D∞h
529 Se2- selenium diatomic anion 2ΠD∞h
530 Se2+ selenium diatomic cation 2ΠgD∞h
531 LiOH lithium hydroxide 1ΣC∞v
532 NaOH sodium hydroxide 1ΣC∞v
533 BeOH beryllium monohydroxide 2A'Cs
534 BeOH beryllium monohydroxide 2ΣC∞v
535 MgOH magnesium hydroxide 2A'Cs
536 HBO Boron hydride oxide 1ΣC∞v
537 HBS hydrogen boron sulfide 1ΣC∞v
538 COH+ Carbon Monoxide, protonated 1ΣC∞v
539 HCO Formyl radical 2A'Cs
540 HCO- formyl anion 1A'Cs
541 HCO+ Formyl cation 1ΣC∞v
542 HCS Thioformyl radical 2A'Cs
543 HCS- Thioformyl anion 1A'Cs
544 HCS+ Thioformyl cation 1ΣC∞v
545 HNO Nitrosyl hydride 1A'Cs
546 HNO+ Nitrosyl hydride cation 2A'Cs
547 NOH Hydroxyimidogen 3A"Cs
548 NOH+ O-protonated nitric oxide 2A'Cs
549 HNS Sulfur imide 1A'Cs
550 HNS- Sulfur imide anion 2ACs
551 HO2 Hydroperoxy radical 2A"Cs
552 HO2- Hydroperoxy anion 1A'Cs
553 HO2+ Hydroperoxy cation 3A"Cs
554 HO2+ Hydroperoxy cation 1A'Cs
555 HS2 Thiosulfeno radical 2A"Cs
556 H2CO Formaldehyde 1A1C2v
557 H2CO- formaldehyde anion 2A'Cs
558 H2CO- formaldehyde anion   
559 H2CO+ formaldehyde cation 2B2C2v
560 HOCH hydroxycarbene 1A'CS trans
561 HOCH hydroxycarbene 1A'CS cis
562 H2CS Thioformaldehyde 1A1C2v
563 H2CS- thioformaldehyde anion   
564 H2CS- thioformaldehyde anion   
565 H2CS+ thioformaldehyde cation 2B2C2v
566 H2NO nitroxide 2B1C2v
567 H2NO nitroxide 2A'Cs
568 H2O2 Hydrogen peroxide 1AC2
569 H2O2 Hydrogen peroxide 1AgC2h
570 H2O2+ Hydrogen peroxide cation 2BgC2h
571 H2O2+ Hydrogen peroxide cation 2A1C2v
572 H2S2 Disulfane 1AC2
573 H2S2+ hydrogen disulfide cation 2BgC2h
574 CH2OH Hydroxymethyl radical 2AC1
575 CH2OH+ hydroxymethyl cation 1A'Cs
576 CH3O Methoxy radical 2A'C1
577 CH3O- methoxy anion 1A1C3v
578 CH3O+ Methoxy cation 3A1C3v
579 CH3S thiomethoxy 2A'C3v
580 H2CSH+ Thioformaldehyde, protonated 1A'Cs
581 NH2OH hydroxylamine 1A'Cs
582 NH3O Ammonia Oxide 1A1C3v
583 H2POH Phosphinous acid 1A1'CS trans
584 H2POH Phosphinous acid 1A1'CS cis
585 H3PO Phosphine oxide 1A1C3v
586 H3O2+ hydrogen peroxide, protonated 1A'Cs
587 CH3OH Methyl alcohol 1A'Cs
588 CH3OH- Methyl alcohol anion 2A'Cs
589 CH3OH- Methyl alcohol anion 2A'CS eclipsed
590 CH3OH+ Methyl alcohol cation 2A"Cs
591 CH3OH+ Methyl alcohol cation 2AC1
592 CH3SH Methanethiol 1A'Cs
593 CH3SH+ Methanethiol cation 2A"Cs
594 H2OH2O water dimer 1A'Cs
595 CH3OH2+ Methanol, protonated 1A'Cs
596 CH3SH2+ protonated methylsulfide 1A'Cs
597 H5O2+ Dihydroxonium ion 1AC2
598 LiF lithium fluoride 1ΣC∞v
599 LiCl lithium chloride 1ΣC∞v
600 LiCl- lithium chloride anion 2ΣC∞v
601 LiCl+ lithium chloride cation 2ΠC∞v
602 NaF sodium fluoride 1ΣC∞v
603 NaF- sodium fluoride anion 2ΣC∞v
604 NaF+ sodium fluoride cation 2ΣC∞v
605 NaCl Sodium Chloride 1ΣC∞v
606 NaCl- sodium chloride anion 2ΣC∞v
607 NaCl+ sodium chloride cation 2ΠC∞v
608 LiBr Lithium Bromide 1ΣC∞v
609 LiBr- lithium bromide anion 2ΣC∞v
610 LiBr+ lithium bromide cation 2ΠC∞v
611 NaBr Sodium Bromide 1ΣC∞v
612 NaBr- sodium bromide anion 2ΣC∞v
613 NaBr+ sodium bromide cation 2ΠC∞v
614 LiF- lithium fluoride anion 2ΣC∞v
615 LiF+ lithium fluoride cation 2ΠC∞v
616 BeF Beryllium monofluoride 2ΣC∞v
617 BeF- Beryllium monofluoride anion 1ΣC∞v
618 BeF+ Beryllium monofluoride cation 1ΣC∞v
619 BeCl beryllium monochloride 2ΣC∞v
620 MgF Magnesium monofluoride 2ΣC∞v
621 MgF- magnesium fluoride anion 1ΣC∞v
622 MgF+ magnesium fluoride cation 1ΣC∞v
623 MgCl magnesium monochloride 2ΣC∞v
624 MgCl- magnesium monochloride anion 1ΣC∞v
625 MgCl+ magnesium monochloride cation 1ΣC∞v
626 TiCl Titanium Monochloride 4ΣC∞v
627 ZnF Zinc monofluoride 2ΣC∞v
628 BeCl- beryllium monochloride anion 1ΣC∞v
629 BeCl+ beryllium monochloride cation 1ΣC∞v
630 BF Boron monofluoride 1ΣC∞v
631 AlF Aluminum monofluoride 1Σ+C∞v
632 AlF- Aluminum monofluoride anion 2ΠC∞v
633 AlF+ Aluminum monofluoride cation 2ΣC∞v
634 BCl boron monochloride 1ΣC∞v
635 BCl- boron monochloride anion 2ΠC∞v
636 BCl+ boron monochloride cation 2ΣC∞v
637 AlCl Aluminum monochloride 1ΣC∞v
638 AlCl- aluminum monochloride anion 2ΠC∞v
639 AlCl+ aluminum monochloride cation 2ΣC∞v
640 ScF Scandium monofluoride 1ΣC∞v
641 BBr Boron monobromide 1ΣC∞v
642 GaF Gallium monofluoride 1ΣC∞v
643 GaF+ Gallium monofluoride cation 2ΣC∞v
644 GaCl Gallium monochloride 1ΣGC∞v
645 GaCl+ Gallium monochloride cation 2ΣC∞v
646 CF Fluoromethylidyne 2ΠC∞v
647 CF- carbon monofluoride anion 3ΣC∞v
648 CF- carbon monofluoride anion 1ΣC∞v
649 CCl carbon monochloride 2ΠC∞v
650 CCl- carbon monochloride anion 3ΣC∞v
651 CCl+ carbon monochloride cation 1ΣC∞v
652 SiF silicon monofluoride 2ΠC∞v
653 SiF- silicon monofluoride anion 3ΣC∞v
654 SiF+ silicon monofluoride cation 1ΣC∞v
655 SiCl Clorosilylidyne 2ΠC∞v
656 SiCl- silicon monochloride anion 3ΣC∞v
657 SiCl+ silicon monochloride cation 1ΣC∞v
658 CBr Carbon monobromide 2ΠC∞v
659 GeF+ Germanium monofluoride cation 1ΣC∞v
660 GeCl Germanium monochloride 2ΠC∞v
661 SiBr Silicon monobromide 2ΠC∞v
662 NF nitrogen fluoride 3ΣC∞v
663 NF nitrogen fluoride 1ΣC∞v
664 NCl nitrogen monochloride 3ΣC∞v
665 NCl nitrogen monochloride 1ΣC∞v
666 NCl- nitrogen monochloride anion 2ΠC∞v
667 NCl+ nitrogen monochloride cation 2ΠC∞v
668 PF phosphorus monofluoride 3ΣC∞v
669 PF phosphorus monofluoride 1ΔC∞v
670 PF- phosphorus monofluoride anion 2ΠC∞v
671 PF+ phosphorus monofluoride cation 2ΠC∞v
672 PCl phosphorus chloride 3ΣC∞v
673 PCl phosphorus chloride 1ΣC∞v
674 PCl- phosphorus monochloride anion 2ΠC∞v
675 PCl+ phosphorus monochloride cation 2ΠC∞v
676 AsF Arsenic monofluoride 3ΣC∞v
677 AsF Arsenic monofluoride 1ΔC∞v
678 NBr nitrogen monobromide 3Σ-C∞v
679 AsCl Arsenic monochloride 3ΣC∞v
680 FO Oxygen monofluoride 2ΠC∞v
681 ClO Monochlorine monoxide 2ΠC∞v
682 ClO- chlorine monoxide anion 1ΣC∞v
683 ClO+ chlorine monoxide cation 3ΣC∞v
684 ClO+ chlorine monoxide cation 1ΣC∞v
685 SF Monosulfur monofluoride 2ΠC∞v
686 SF- sulfur monofluoride anion 1ΣC∞v
687 SF+ sulfur monofluoride cation 3ΣC∞v
688 SF+ sulfur monofluoride cation 1ΣC∞v
689 SCl sulfur monochloride 2ΠC∞v
690 SCl- sulfur monochloride anion 1ΣC∞v
691 SCl+ sulfur monochloride cation 3ΣgC∞v
692 SCl+ sulfur monochloride cation 1ΣC∞v
693 BrO Bromine monoxide 2ΠC∞v
694 BrO- Bromine monoxide anion 1ΣC∞v
695 SeF Selenium monofluoride 2ΠC∞v
696 SeCl Selenium monochloride 2ΠC∞v
697 BrCl Bromine monochloride 1ΣC∞v
698 F2 Fluorine diatomic 1ΣgD∞h
699 F2- flourine diatomic anion 2ΣuD∞h
700 F2+ flourine diatomic cation 2ΠgD∞h
701 ClF Chlorine monofluoride 1Σ+C∞v
702 ClF+ clorine monofluoride cation 2ΠC∞v
703 Cl2 Chlorine diatomic 1ΣgD∞h
704 Cl2- chlorine diatomic anion 2ΣuD∞h
705 Cl2+ chlorine diatomic cation 2ΠgD∞h
706 BrF Bromine monofluoride 1ΣC∞v
707 BrF- bromine fluoride anion 2ΣC∞v
708 BrF+ bromine fluoride cation 2ΠC∞v
709 BrCl- bromine chloride anion 2ΣC∞v
710 Br2 Bromine diatomic 1ΣgD∞h
711 Br2- bromine diatomic anion 2ΣuD∞h
712 Br2+ bromine diatomic cation 2ΠgD∞h
713 HCF Fluoromethylene 1A'Cs
714 HCCl Chloromethylene 1A'Cs
715 HCCl Chloromethylene 3A"Cs
716 CHBr bromomethylene 1A'Cs
717 CHBr bromomethylene 3A"Cs
718 HOF Hypofluorous acid 1A'Cs
719 DOCl Hypochlorous acid-d 1A'Cs
720 HOCl hypochlorous acid 1A'Cs
721 HOBr Hypobromous acid 1A'Cs
722 HOBr+ Hypobromous acid cation 2A"Cs
723 F2H+ Fluorine, protonated 1A'Cs
724 FHF- Hydrogen difluoride anion 1ΣgD∞h
725 Cl2H+ Chlorine, protonated 1A'Cs
726 CH2Br bromomethyl radical 2A'Cs
727 CH2F fluoromethyl radical 2ACs
728 CH2Cl chloromethyl radical 2A'Cs
729 CH2Cl chloromethyl radical 2B1C2v
730 NH2F monofluoroamine 1A'Cs
731 CD3F methylfluoride-d3 1A1C3v
732 CH3F Methyl fluoride 1A1C3v
733 CD3Cl methyl chloride d3 1A1C3v
734 CH3Cl Methyl chloride 1A1C3v
735 SiH3F monofluorosilane 1A1C3v
736 SiH3Cl chlorosilane 1A1C1
737 CH3Br methyl bromide 1A1C3v
738 SiH3Br bromosilane 1A1C3v
739 Ne2 Neon diatomic 1ΣgD∞h
740 Ne2+ Neon diatomic cation 2ΣuD∞h
741 Ar2 Argon diatomic 1SgD∞h
742 Ar2+ Argon diatomic cation 2ΣuD∞h
743 Li3 Lithium trimer 2B2C2v
744 Li3+ Lithium trimer cation 1A1'D3h
745 C3 carbon trimer 1ΣgD∞h
746 C3 carbon trimer 1A1C2v
747 C3+ carbon trimer cation 2ΣuD∞h
748 C3H3 cyclopropenyl radical 2A'Cs
749 C3H3 Propargyl radical 2B1Cs
750 C3H3- Propargyl anion 1A'Cs
751 C3H3+ cyclopropenyl cation 1A1D3h
752 C3H3+ Propargyl cation 1A1C2v
753 CH2CCH2 allene 1A1D2d
754 CH3CCH propyne 1A'C3v
755 C3H5 Allyl radical 2A2C2v
756 C3H5+ Allyl cation 1A1C2v
757 CH3CHCH 1-propenyl radical 2A'Cs
758 C3H7 n-Propyl radical 2A"C1
759 C3H7+ cyclopropane, protonated   
760 CH3CHCH3 Isopropyl radical 2AC2
761 CH3CHCH3+ Isopropyl cation 1AC2
762 C3H8 Propane 1A1C2v
763 SiH2(CH3)2 dimethylsilane 1A1C2v
764 LiCN lithium cyanide 1ΣC*V LiCN
765 LiCN lithium cyanide 1A'Cs
766 LiCN lithium cyanide 1ΣC*V LiNC
767 NaCN Sodium Cyanide 1ΣC∞v
768 NaCN Sodium Cyanide 1ACs
769 NaCN Sodium Cyanide 1ΣC∞v
770 ZnCN Zinc monocyanide 2ΣC∞v
771 ZnNC Zinc isocyanide 2ΣC∞v
772 CN2 3H-Diazirin-3-ylidene 1A1C2v
773 NCN Cyanoimidogen 3ΣgD∞h
774 NCN Cyanoimidogen 1ΣgD∞h
775 N3 azide radical 2ΠgD∞h
776 N3+ azide cation 3ΣgD∞h
777 N3+ azide cation 3ΣC∞v
778 HCCN cyanomethylene 3A"Cs
779 HCCN cyanomethylene 3ΣC∞v
780 HCCN cyanomethylene   
781 HN3 hydrogen azide 1A'Cs
782 HNCNH diiminomethane 1AC2
783 NH2CN cyanamide 1A'Cs
784 NH2CN cyanamide 1A1C2v
785 CH3CN Acetonitrile 1A1C3v
786 CH3NC methyl isocyanide 1A1C3v
787 CHNCH2 2H-Azirine   
788 CHNHCH 1H-Azirine   
789 H2CCNH Ethenimine   
790 H2CNCH methyleneaminomethylene   
791 HCCNH2 Ethynamine   
792 HNCNH2+ diiminomethane, protonated 1A'Cs
793 NCNH3+ Cyanamide, protonated 1A1C3v
794 CH2CHNH vinylazine 2A"CS cis
795 CH2CHNH vinylazine 2A"CS trans
796 CH3CHN methylmethaniminyl radical 2A'Cs
797 CH2CHNH2 aminoethene 1AC1
798 CH2NCH3 N-methylmethanimine 1A'Cs
799 CH3CHNH ethanimine 1A'CS NH up
800 CH3CHNH ethanimine 1A'CS NH down
801 C2H5NH+ Protonated Aziridine 1A1C2v
802 C2H6N+ aziridine, protonated 1A1C2v
803 NH2CH2NH2 diaminomethane 1A1C2v
804 CH3CH2NH2 Ethylamine   
805 CH3PHCH3 dimethylphosphine 1A'Cs
806 (CH3)2NH2+ dimethylammonium cation 1A1C2v
807 CH3CH2NH3+ ethylamine, protonated 1A'Cs
808 Li2O dilithium oxide 1ΣgD∞h
809 Li2O+ dilithium oxide cation 2ΠD∞h
810 Li2S dilithium sulfide 1ΣGD∞h
811 Li2S dilithium sulfide 1A1C2v
812 Na2O disodium monoxide 1ΣgLinear
813 Na2O disodium monoxide 1A1C2v
814 CCO Dicarbon monoxide 3ΣC∞v
815 CCO Dicarbon monoxide 1ΠC∞v
816 CNO- fulminate 1ΣC∞v
817 NCO isocyanato radical 2ΠC∞v
818 NCO- cyanate 1ΣC∞v
819 SCN thiocyanato radical 2ΠC∞v
820 SCN- thiocyanide anion 1ΣC∞v
821 BO2 Boron dioxide 2A'D∞h
822 BO2- Boron dioxide anion 1ΣgD∞h
823 BO2+ Boron dioxide cation 3ΣgD∞h
824 N2O Nitrous oxide 1ΣC∞v
825 N2O- Nitrous oxide anion 2A'Cs
826 N2O+ Nitrous oxide cation 2ΠC∞v
827 NNS Nitrogen sulfide 1ΣC∞v
828 PPO Phosphorus oxide phosphide 1ΣC∞v
829 CO2+ Carbon dioxide cation 2ΠC∞v
830 OCS Carbonyl sulfide 1ΣC∞v
831 OCS+ Carbonyl sulfide cation 2ΠC∞v
832 SiO2 silicon dioxide 1ΣgD∞h
833 CS2- Carbon disulfide anion 2A1C2v
834 TiO2 Titanium dioxide 1A1C2v
835 SiS2 Silicon disulfide 1ΣGD∞h
836 GeO2 Germanium dioxide 1ΣgD∞h
837 OCSe Carbonyl selenide 1ΣC∞v
838 GeS2 Germanium disulfide 1ΣGD∞h
839 CSe2 Carbon diselenide 1A1D∞h
840 NO2 Nitrogen dioxide 2A1C2v
841 NO2- Nitrogen dioxide anion 1A1C2v
842 NO2+ Nitrogen dioxide cation 1ΣGD∞h
843 PO2 Phosphorus dioxide 2A1C2v
844 PO2- Phosphorus dioxide anion 1A1C2v
845 PO2+ Phosphorus dioxide cation 1ΣGD∞h
846 AsO2 Aresenic dioxide 2A1C2v
847 O3 Ozone 1A1Cs
848 O3- Ozone anion 2B1C2v
849 O3+ Ozone cation 2A1C2v
850 SO2 Sulfur dioxide 1A1C2v
851 SO2- Sulfur dioxide anion 2B1C2v
852 SO2+ Sulfur dioxide cation 2A1C2v
853 SSO Disulfur monoxide 1A'Cs
854 S3 Sulfur trimer 1A1C2v
855 S3- Sulfur trimer anion 2B1C2v
856 S3+ Sulfur trimer cation 2B2C2v
857 SeO2 Selenium dioxide 1A1C2v
858 SeO2+ Selenium dioxide cation 2A1C2v
859 HCCO ketenyl radical 2ΠC∞v
860 HCCO ketenyl radical 2A"Cs
861 HCNO fulminic acid 1ΣC∞v
862 HCNO fulminic acid 1A'Cs
863 HOCN cyanic acid 1A'Cs
864 HCO2- formate anion 1A1C2v
865 HNNO+ Nitrous oxide, N-protonated 1A'Cs
866 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
867 HCOO formate neutral radical 2A'Cs
868 HOCO Hydrocarboxyl radical 1A'cis
869 HOCO+ Hydrocarboxyl cation 1A'Cs
870 HNO2 Nitrous acid 1A'Cs
871 HNO2+ nitrous acid cation 2A'Cs
872 O3H+ protonated ozone 1A'Cs
873 SO2H+ protonated sulfur dioxide 1A'Cs
874 CH2CO Ketene 1A1C2v
875 CH2CO+ Ketene cation 2B1C2v
876 HCCOH ethynol 1A'Cs
877 Be(OH)2 Beryllium hydroxide   
878 Mg(OH)2 Magnesium dihydroxide 1AC2
879 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
880 NH2NO Nitrosamide 1AC1
881 H2COO Dioxymethyl radical 2A'Cs
882 H2COO+ dioxymethyl cation 2A'Cs
883 HCOOH Formic acid 1A'Cs
884 HCOOH Formic acid   
885 H2O3 Hydrogen trioxide 1AC2
886 HSSSH trisulfane 1AC2
887 HSSSH trisulfane 1A'Cs
888 NaOCH3 Sodium methoxide 1A1C3v
889 CH2BOH hydroxy(methylene)borane 1A'Cs
890 BH3CO Borane carbonyl 1A1C3v
891 CH3BO Borane, methyloxo- 1A1C3v
892 CH2CHO Vinyloxy radical 2A"Cs
893 CH2COH+ ketene, protonated   
894 CH3CO Acetyl radical 2A'Cs
895 CH3CO+ acetyl cation 1A1C3v
896 CH2NOH formaldoxime 1A'Cs
897 CH3NO nitrosomethane 1A'Cs
898 CHONH2 formamide 1A'Planar
899 CHONH2 formamide 1ANon-Planar
900 CNOH3 1,2-oxaziridine 1AC1
901 HOCHNH hydroxymethylimine 1A'CS H all up
902 HOCHNH hydroxymethylimine 1A'CS OH down
903 HOCHNH hydroxymethylimine 1A'CS CH up
904 CH2OOH CH2OOH radical 2AC1
905 CH3OO methylperoxy radical 2A"Cs
906 CH3OO- methylperoxy anion 1A'Cs
907 CH3OO+ methylperoxy cation 1A'Cs
908 CH2CHOH ethenol 1A'Cs
909 CH3CHO Acetaldehyde 1A'Cs
910 C2H4S Thiirane 1A1C2v
911 CH3CHS Thioacetaldehyde 1A'C1
912 H2CONH2+ protonated formamide 1A'Cs
913 CH2(OH)2 methanediol 1AC2
914 CH3OOH Methyl peroxide 1AC1
915 C2H4OH+ ethylene oxide, protonated 1A'Cs
916 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
917 CH2CH2OH 2-hydroxy ethyl radical 2AC1
918 CH3CH2O Ethoxy radical 2A'Cs
919 CH3CHOH 1-hydroxy-ethyl radical 2AC1
920 CH3CHOH+ acetaldehyde, protonated 1A'Cs
921 CH3OCH2 methoxymethyl radical 2AC1
922 CH3CH2SH ethanethiol 1A'Cs
923 CH3CH2SH ethanethiol 1AC1
924 CH3SCH3 Dimethyl sulfide 1A1C2v
925 CH3SeCH3 dimethylselenide 1A1C2v
926 CuF2 Copper difluoride 2ΠgD∞h
927 CNF iso cyanogen fluoride 1ΣC∞v
928 FCN Cyanogen fluoride 1ΣC∞v
929 ClCN chlorocyanogen 1ΣC∞v
930 BrCN Cyanogen bromide 1ΣC∞v
931 BeF2 Beryllium fluoride 1ΣgD∞h
932 MgF2 Magnesium fluoride 1ΣgD∞h
933 BeCl2 Beryllium chloride 1ΣgD∞h
934 MgCl2 Magnesium dichloride 1ΣgC2v
935 FCO Carbonyl fluoride 2A'Cs
936 FCO+ Carbonyl fluoride cation 1ΣC∞v
937 ClCO carbonyl monochloride 2A'Cs
938 BF2 Boron difluoride radical 2A1C2v
939 FNO Nitrosyl fluoride 1A'Cs
940 ClNO Nitrosyl chloride 1A'Cs
941 FNS Thionitrosyl fluoride 1A'Cs
942 FSN Thiazyl fluoride 1A'Cs
943 BrNO Nitrosyl bromide 1A'Cs
944 CF2 Difluoromethylene 1A1D∞h
945 CF2 Difluoromethylene 3B1C2v
946 CF2- Difluoromethylene anion 2B1C2v
947 CF2+ Difluoromethylene cation 2A1C2v
948 CFCl chlorofluoromethylene 1A'Cs
949 SiF2 Silicon difluoride 1A1C2v
950 SiF2 Silicon difluoride 3B1C2v
951 SiF2+ Silicon difluoride cation 2A1C2v
952 CCl2 dichloromethylene 1A1C2v
953 CCl2- dichloromethylene anion 2B1C2v
954 CCl2+ dichloromethylene cation 2A1C2v
955 SiCl2 Dichlorosilylene 1A1C2v
956 GeF2 Germanium difluoride 1A1C2v
957 GeCl2 Germanium dichloride 1A1C2v
958 CBr2 dibromomethylene 1A1C2v
959 CBr2 dibromomethylene 3B1C2v
960 ClOO chloroperoxy radical 2A"Cs
961 ClOO+ chloroperoxy cation 1A'Cs
962 OClO Chlorine dioxide 2B1D∞h
963 OClO- Chlorine dioxide anion 1A'Cs
964 OClO+ Chlorine dioxide cation 1A1C2v
965 ClSO Sulfur chloride oxide 2A"Cs
966 ClS2 Sulfur chloride 2A"Cs
967 OBrO Bromine dioxide radical 2B1C2v
968 NF2 Difluoroamino radical 2B1C2v
969 NF2+ Difluoroamino cation 1A1C2v
970 FClO chlorosyl fluoride 1A'Cs
971 F2O Difluorine monoxide 1A1C2v
972 ClOF Chlorine hypofluorite 1A'Cs
973 SF2 sulfur difluoride 1A1C2v
974 SF2- sulfur difluoride anion 2A'Cs
975 SF2- sulfur difluoride anion 2ΠD∞h
976 SF2+ sulfur difluoride cation 2B1C2v
977 Cl2O Dichlorine monoxide 1A1C2v
978 SCl2 Sulfur dichloride 1A1C2v
979 BrOCl Bromine hypochlorite 1A'Cs
980 BrOBr Bromine oxide 1A1C2v
981 F3- trifluoride anion 1ΣgD∞h
982 Cl3- trichloride anion 1ΣgD∞h
983 HCCF Fluoroacetylene 1ΣC∞v
984 HCCF+ fluoroacetylene cation 2ΠC∞v
985 HCCCl Chloroacetylene 1ΣC∞v
986 HCCBr bromoacetylene 1ΣC∞v
987 HFCO formyl fluoride 1A'Cs
988 HFCO+ formyl fluoride cation 2A'Cs
989 COHCl Formyl chloride 1A'Cs
990 COHBr Formyl bromide 1A'Cs
991 BHF2 Difluoroborane 1A1C2v
992 BHCl2 Borane, dichloro- 1A1C2v
993 CHCl2 dichloromethyl radical 2B1C2v
994 CHCl2 dichloromethyl radical 2A'Cs
995 CHF2 difluoromethyl radical 2ACs
996 HOClO Chlorous acid 1AC1
997 CH2FCl fluorochloromethane 1A'Cs
998 CH2BrF Methane, bromofluoro- 1A'Cs
999 CH2BrCl Methane, bromochloro- 1A'Cs
1000 CH2Br2 dibromomethane 1A1C2v
1001 SiH2Cl2 dichlorosilane 1A1C2v
1002 C2H3Br vinyl bromide 1A'Cs
1003 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1004 CHClCH3 1-chloroethyl radical 2AC1
1005 C2H5Br Ethyl bromide 1A'Cs
1006 KrF2 Krypton difluoride 1ΣGD∞h
1007 B4H10 Tetraborane(10) 1A1C2v
1008 C4 Carbon tetramer 3ΣgD∞h
1009 C4+ Carbon tetramer cation 2ΠgD∞h
1010 C4H2 Diacetylene 1ΣgD∞h
1011 C4H2 Diacetylene 1AGC∞v
1012 C4H2+ diacetlyene cation 2ΠgD∞h
1013 C4H2+ diacetlyene cation   
1014 C2H3CCH 1-Buten-3-yne 1A'C1
1015 C4H4 cyclobutadiene 1AgD2h
1016 H2CCCCH2 Butatriene 1AgD2h
1017 C4H6 1-Methylcyclopropene 1AC1
1018 C4H6 Cyclobutene 1A1C2v
1019 C4H6 Methylenecyclopropane 1A1C2v
1020 CH2CCHCH3 1,2-Butadiene 1A'C1
1021 CH2CHCHCH2 1,3-Butadiene 1AC2
1022 CH3CCCH3 2-Butyne 1A1'D3h
1023 CHCCH2CH3 1-Butyne 1A'Cs
1024 CH3CHCHCH2 methylallyl radical 2A"Cs
1025 C4H8 methylcyclopropane 1A'Cs
1026 CH2CHCH2CH3 1-Butene 1AC1
1027 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1028 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1029 C(CH3)3 Tert-butyl radical 2A"C3v
1030 CH2CH(CH3)2 Isobutyl radical 2A'C1
1031 CH3CHCH2CH3 2-Butyl radical 1AC1
1032 CH3CH2CH2CH3 Butane 1AgAnti
1033 CH3CH2CH2CH3 Butane 1AGauche
1034 Li3N trilithium nitride 1A'D3h
1035 Li3N trilithium nitride 1A1C3v
1036 C2N2 Cyanogen 1ΣgD∞h
1037 C2N2+ Cyanogen cation 2ΠgD∞h
1038 P4 Phosphorus tetramer 1A1Td
1039 As4 Arsenic tetramer 1A1Td
1040 HCCCN Cyanoacetylene 1ΣC∞v
1041 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1042 C3H3N+ acrylonitrile cation 2A"Cs
1043 CH3N3 methyl azide 1A'Cs
1044 NH2CCNH2 Diaminoacetylene 1AC2
1045 NH2CH2CN Aminoacetonitrile 1A'Cs
1046 CH3NHN2+ methyl azide, protonated 1AC1
1047 CH5N3 Guanidine 1AC1
1048 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1049 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1050 CH6N3+ guanidinium 1A1'D3h
1051 CH6N3+ guanidinium 1A1D3
1052 C3H7N Cyclopropylamine 1A'C1
1053 CH7N3 triaminomethane   
1054 CH3NHNHCH3 dimethyl hydrazine 1AC2
1055 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1056 P(CH3)3 trimethylphosphine 1A1C3v
1057 (CH3)3NH+ protonated trimethyl amine   
1058 C3H7NH3+ n-propylamine, protonated 1A'Cs
1059 C3O Tricarbon monoxide 1ΣC∞v
1060 B2O2 Diboron dioxide 1ΣgD∞h
1061 ONNO NO dimer 1A1cis C2V
1062 S2N2 Disulfur dinitride 1AGD2h
1063 CO3-- carbonate 1A1'D3h
1064 NO3 Nitrogen trioxide 2A1'all bonds equal
1065 NO3- nitrate anion 1A1'D3h
1066 NO3+ nitrogen trioxide cation 1A1C2v
1067 NO3+ nitrogen trioxide cation 1A1'D3h
1068 SO3 Sulfur trioxide 1A1'D3h
1069 SO3- Sulfur trioxide anion 2A1pyramidal
1070 SO3- Sulfur trioxide anion 2A2"planar
1071 SO3+ Sulfur trioxide cation 2A2'D3h
1072 SeO3 selenium trioxide 1A1'D3h
1073 HNO3 Nitric acid 1A'Cs
1074 HSO3 Hydroxysulfonyl radical 2AC1
1075 NH2NO2 nitramide 1A'Cs
1076 C2H2O2 Ethanedial 1AgC2h
1077 H2CO3 Carbonic acid 1A1C2v
1078 H2NO3+ Nitric Acid, Protonated 1A1C2v
1079 H2SO3 Sulfurous acid 1A'Cs
1080 CH3ONO Methyl nitrite 1A'C1
1081 NH2COOH Carbamic acid 1A'Cs
1082 NH2COOH Carbamic acid 1AC1
1083 H3BO3 Boric acid 1A'C3h
1084 H3CO3+ carbonic acid, protonated 1A'C3h
1085 C3H4O allenol 1A'Cs
1086 C3H4O Cyclopropanone 1A1C2v
1087 C3H4O Methylketene 1A'Cs
1088 NH2CONH2 Urea 1AC2
1089 NH2CONH2 Urea 1A'Cs
1090 NH2CONH2 Urea 1A1C2v
1091 C2H4O2 1,3-dioxetane 1AgD2h
1092 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1093 NH3COOH+ protonated Carbamic acid 1A'Cs
1094 CH3COCH2 Acetonyl radical 2A"Cs
1095 CH3CHNOH Acetaldoxime 1A'CS cis
1096 HCONHCH3 N-methylformamide 1A'CS cis
1097 HCONHCH3 N-methylformamide 1A'CS trans
1098 CH5N2O+ urea, N-protonated 1A'Cs
1099 H2NCOHNH2+ urea, protonated 1A'Cs
1100 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1101 C3H5OH Cyclopropanol 1AC1
1102 C3H6O 2-Propen-1-ol 1AC1
1103 C3H6O Acetone enol 1A'Cs
1104 C3H6O Oxetane 1A1C2v
1105 C3H6O Oxetane 1A'Cs
1106 CH3COCH3- acetone anion 2A'Cs
1107 C3H6S Thiirane, methyl- 1AC1
1108 CH3CSCH3 Thioacetone 1A1C2v
1109 CH3OOCH3 dimethylperoxide 1AgC2h
1110 CH3SSCH3 Disulfide, dimethyl 1AC2
1111 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1112 CH3OC2H5 Ethane, methoxy- 1A'Cs
1113 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1114 Na2Cl2 Disodium dichloride 1AgC2h
1115 C2F2 difluoroacetylene 1ΣgD∞h
1116 C2Cl2 dichloroacetylene 1ΣgC2h
1117 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1118 FNO2 Nitryl fluoride 1A1C2v
1119 FONO Nitrosyl hypofluorite 1A'CS cis
1120 ClNO2 Nitryl chloride 1A1C2v
1121 ClONO chlorine nitrite 1A'CS cis
1122 BrONO Bromine nitrite 1A'CS trans
1123 N2F2 (Z)-Difluorodiazene 1A1C2v
1124 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1125 Cl2CS Thiophosgene 1A1C2v
1126 COBr2 Carbonic dibromide 1A1C2v
1127 BF3 Borane, trifluoro- 1A'D3h
1128 BF3- Borane, trifluoro- anion 2A1D3h
1129 BF3- Borane, trifluoro- anion 2A1C3v
1130 BF3+ boron trifluoride cation 2A2'D3h
1131 BF3+ boron trifluoride cation 2B2C2v
1132 BF3+ boron trifluoride cation   
1133 AlF3 Aluminum trifluoride 1A1'D3h
1134 AlF2Cl Aluminum chloride difluoride 1A1C2v
1135 ScF3 Scandium trifluoride 1A1'D3h
1136 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1137 BCl3 Borane, trichloro- 1A1'D3h
1138 GaF3 Gallium trifluoride 1A1'D3h
1139 AlCl3 Aluminum trichloride 1A1'D3h
1140 GaCl3 Gallium trichloride 1A1'D3h
1141 BBr3 Boron tribromide 1A1'D3h
1142 ClO3- chlorate anion 1A1C3v
1143 CF3 Trifluoromethyl radical 2A1C3v
1144 CF3- Trifluoromethyl anion 1A1C3v
1145 CF3+ Trifluoromethyl cation 1A1'D3h
1146 SiF3 Silicon trifluoride radical 2A1C3v
1147 SiF3+ Silicon trifluoride cation 1A1'D3h
1148 CCl3- Trichloromethyl anion 1A1C3v
1149 CCl3+ Trichloromethyl cation 1A1'D3h
1150 SiCl3 trichlorosilyl radical 2A1C3v
1151 SiCl3+ trichlorosilyl cation 1A1'D3h
1152 FOOF Perfluoroperoxide 1AC2
1153 ClO2F Chloryl fluoride 1A'Cs
1154 F2SO Thionyl Fluoride 1A'Cs
1155 ClOOCl Dichlorine dioxide 1AC2
1156 FSSF Difluorodisulfane 1AC2
1157 S2F2 Thio-thionyl fluoride 1A'Cs
1158 SOCl2 thionyl chloride 1A'Cs
1159 SeOCl2 selenium oxychloride 1A'Cs
1160 NF3 Nitrogen trifluoride 1A1C3v
1161 NF3- Nitrogen trifluoride anion 2A1C3v
1162 NF3- Nitrogen trifluoride anion 2ACs
1163 NF3+ Nitrogen trifluoride cation 2A1C3v
1164 PF3 Phosphorus trifluoride 1A1C3v
1165 NCl3 nitrogen trichloride 1A1C3v
1166 AsF3 Arsenic trifluoride 1A1C3v
1167 PCl3 Phosphorus trichloride 1A1C3v
1168 AsCl3 Arsenous trichloride 1A1C3v
1169 NBr3 Nitrogen Tribromide 1A1C3v
1170 PBr3 Phosphorus tribromide 1A1C3v
1171 ClSSCl Disulfur dichloride 1AC2
1172 SF3 Sulfur trifluoride 2A'Cs
1173 ClF3 Chlorine trifluoride 1A1'D3h
1174 ClF3 Chlorine trifluoride 1A1C2v
1175 BrF3 Bromine trifluoride 1A1C2v
1176 HClO3 Chloric Acid 1A'Cs
1177 HClO3 Chloric Acid 1AC1
1178 CDCl3 trichloromethane-d 1A1C3v
1179 CHBrF2 Methane, bromodifluoro- 1A'Cs
1180 SiHCl3 Trichlorosilane 1A1C3v
1181 CHFClBr fluorochlorobromomethane 1AC1
1182 CHBrCl2 Methane, bromodichloro- 1A'Cs
1183 NF3H+ protonated nitrogen trifluoride 1A1C3v
1184 AsF3H+ Arsenic trifluoride, protonated   
1185 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1186 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1187 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1188 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1189 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1190 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1191 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1192 CH3COF Acetyl fluoride 1A'NULL
1193 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1194 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1195 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1196 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1197 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1198 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1199 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1200 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1201 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1202 CH3CHFCH3 2-Fluoropropane 1A'Cs
1203 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1204 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1205 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1206 B5H9 pentaborane9   
1207 C5H5 cyclopentadienyl radical 2B1C2v
1208 C5H6 1,3-Cyclopentadiene 1A1C2v
1209 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1210 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1211 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1212 C5H6 Cyclopropylacetylene 1A'C1
1213 C5H6 Propellane 1A1D3h
1214 C5H7 cyclopentenyl radical 2A2C2v
1215 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1216 C5H8 1,2-Pentadiene 1A'C1
1217 C5H8 1,3-Pentadiene, (E)- 1A'C1
1218 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1219 C5H8 1,4-Pentadiene 1AC2
1220 C5H8 1-pentyne 1A'Cs
1221 C5H8 2,3-Pentadiene 1AC1
1222 C5H8 Cyclobutane, methylene- 1A'Cs
1223 C5H8 Ethenylcyclopropane 1A'Cs
1224 C5H10 1-Butene, 2-methyl- 1AC1
1225 C5H10 2-Butene, 2-methyl- 1A'Cs
1226 C5H10 2-Pentene, (E)- 1A'Cs
1227 C5H10 2-Pentene, (Z)- 1AC1
1228 C5H10 Cyclopentane 1AC1
1229 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1230 C5H11 2-Methylbut-2-yl radical 1AC1
1231 C5H12 Propane, 2,2-dimethyl- 1A1Td
1232 N2O3 Dinitrogen trioxide 1A'Cs
1233 CH2N4 1H-Tetrazole 1A'Cs
1234 C3H3N2 imidazolyl radical 2B1C2v
1235 C3H3N2- imidizolyl anion 1A1C2v
1236 C4H4N pyrrolide radical 2A2C2v
1237 C4H4N- pyrrolide anion 1A1C2v
1238 C3H4N2 1H-Imidazole 1A'Cs
1239 C3H4N2 2H-Imidazole 1A1C2v
1240 C3H4N2 4H-Imidazole 1A'Cs
1241 C4H5N (E)-2-Butenenitrile 1A'Cs
1242 C4H5N (Z)-2-Butenenitrile 1A'Cs
1243 C4H5N Cyclopropanecarbonitrile 1A'Cs
1244 C4H5N Pyrrole 1A1C2v
1245 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1246 C4H6N+ pyrrole, beta-protonated 1A'Cs
1247 C4H6N+ pyrrole, protonated 1A1C2v
1248 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1249 CH3CH2CH2CN Butanenitrile 1A'Cs
1250 C4H9N Cyclobutylamine 1A'Cs
1251 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1252 NH(C2H5)2 diethylamine 1A'Cs
1253 NC4H12+ tetramethyl ammonium cation 1A1Td
1254 C3O2 Carbon suboxide 1ΣGD∞h
1255 C3O2+ Carbon suboxide cation 2ΠUD∞h
1256 MgCO3 Magnesium Carbonate 1A1C2v
1257 BeCO3 Beryllium Carbonate 1A1C2v
1258 ONONO Nitrosyl nitrite 1A1C2v
1259 PO4--- phosphate 1A1Td
1260 HOONO2 peroxy nitric acid 1AC1
1261 HSO4- bisulfate anion 1A'Cs
1262 C3H2O2 Propiolic acid 1A'Cs
1263 CHOCOOH oxo acetic acid 1A'Cs
1264 H2SO4 Sulfuric acid 1AC1
1265 H2SeO4 Selenic acid 1AC2
1266 C3H3NO Oxazole 1A'Cs
1267 CH3NO3 Methyl nitrate 1A'Cs
1268 H3PO4 Phosphoric Acid 1AC3
1269 CH3COCCH 3-butyn-2-one 1A'Cs
1270 C3H4O2 Methyl glyoxal 1A'Cs
1271 C3H4O2 propanedial 1AC1
1272 C3H4O2 propenalol 1A'Cs
1273 HOCHCCHOH allenediol 1AC2
1274 C2H4O3 1,2,3-trioxolane 1A'Cs
1275 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1276 CH3OCH2CN Methoxyacetonitrile 1AC1
1277 CH3SO2NH2 methanesulfonamide 1A'Cs
1278 C4H6O cis-2-butenal 1ACs
1279 C4H6O Cyclobutanone 1A1C2v
1280 C4H6O Furan, 2,3-dihydro- 1AC1
1281 C4H6O Furan, 2,5-dihydro- 1A1Cs
1282 CH2CHOCHCH2 Vinyl ether 1AC1
1283 CHOCHCHCH3 2-Butenal 1A'Cs
1284 C4H6S Thiophene, 2,3-dihydro- 1AC1
1285 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1286 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1287 CH2CHSCHCH2 Divinyl sulfide   
1288 C2H6N2O Urea, methyl- 1AC1
1289 C3H6O2 1,3-Dioxolane 1AC1
1290 CH3CH2COOH Propanoic Acid 1A'Cs
1291 C2H6O2S Dimethyl sulfone 1A1C2v
1292 CH3SSSCH3 dimethyl trisulfide 1AC2
1293 C4H8O Cyclobutanol 1A'C1
1294 C4H8S Thiophene, tetrahydro- 1AC1
1295 C3H8O2 1,3-Propanediol 1A1C1
1296 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1297 C4H10O 1-Butanol 1A'Cs
1298 C4H10O 2-Butanol, (.+/-.)- 1AC1
1299 C4H10O Methyl propyl ether 1AC1
1300 C4H10O Propane, 2-methoxy- 1A'Cs
1301 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1302 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1303 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1304 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1305 FNO3 Fluorine nitrate 1A'Cs
1306 BrONO2 Bromine nitrate 1A'Cs
1307 ClO4- perchlorate anion 1A1Td
1308 BF4- tetrafluoroboron anion 1A1Td
1309 ClFO3 Perchloryl fluoride 1A1Cs
1310 SO2F2 Sulfuryl fluoride 1A1C2v
1311 SO2Cl2 Sulfuryl chloride 1A1C2v
1312 F3NO Nitrogen trifluoride oxide 1A1C3v
1313 F3PO Phosphoryl fluoride 1A1C3v
1314 Cl3PO Phosphoryl chloride 1A1C3v
1315 SiF4 Silicon tetrafluoride 1A1Td
1316 TiF4 Titanium tetrafluoride 1A1Td
1317 CF3Br Bromotrifluoromethane 1A1C3v
1318 GeF4 Germanium tetrafluoride 1A1Td
1319 SiCl4 Silane, tetrachloro- 1A1Td
1320 GeCl4 Germanium Tetrachloride 1A1Td
1321 CBr2Cl2 dibromodichloromethane 1A1C2v
1322 CFBr3 fluorotribromomethane 1A1C3v
1323 CBr3Cl tribromochloromethane 1A1C3v
1324 CBr4 Carbon tetrabromide 1A1Td
1325 SiBr4 Silicon tetrabromide 1A1Td
1326 ClOF3 Chlorine trifluoride oxide 1A'Cs
1327 SF4 Sulfur tetrafluoride 1A1C2v
1328 HClO4 perchloric acid 1ACs
1329 HSO3F Fluorosulfonic acid 1AC1
1330 CF3OH trifluoromethanol 1A'Cs
1331 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1332 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1333 SiCl3CH3 methyltrichlorosilane 1A1C3v
1334 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1335 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1336 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1337 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1338 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1339 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1340 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1341 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1342 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1343 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1344 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1345 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1346 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1347 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1348 NH3BF3 Amminetrifluoroboron 1A1C3v
1349 C6H2 hexatriyne 1ΣgD∞h
1350 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1351 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1352 C6H4 Benzyne 1A1C2v
1353 C6H5 phenyl 2A1C2v
1354 C6H5- phenyl anion 1A1C2v
1355 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1356 C6H6 Benzvalene 1A1C2v
1357 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1358 C6H6 Trimethylenecycopropane 1A'D3h
1359 C6H7+ benzene, protonated 1A1C2v
1360 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1361 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1362 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1363 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1364 C6H8 1,4-Cyclohexadiene 1AgC2v
1365 C6H8 3-Methylenecyclopentene 1AC1
1366 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1367 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1368 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1369 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1370 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1371 C6H10 1,4-Hexadiene, (E)- 1AC1
1372 C6H10 1,4-Hexadiene, (Z)- 1AC1
1373 C6H10 1,5-Hexadiene 1AgC2
1374 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1375 C6H10 1-Hexyne 1A'Cs
1376 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1377 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1378 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1379 C6H10 3-Hexyne 1A1C2v
1380 C6H10 Cyclopentene, 1-methyl- 1AC1
1381 C6H10 Cyclopentene, 3-methyl- 1AC1
1382 C6H10 Cyclopentene, 4-methyl- 1AC1
1383 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1384 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1385 C6H12 (E)-3-methylpent-2-ene 1AC1
1386 C6H12 (E)-hex-3-ene 1AGCi
1387 C6H12 (Z)-3-methylpent-2-ene 1AC1
1388 C6H12 (Z)-hex-2-ene 1AC1
1389 C6H12 (Z)-hex-3-ene 1AC2
1390 C6H12 2,3-dimethylbut-1-ene 1A'C2
1391 C6H12 Ethylcyclobutane 1AC1
1392 C6H12 hex-1-ene 1A'Cs
1393 C4N2 2-Butynedinitrile 1ΣgD∞h
1394 C4H2N2 Fumaronitrile 1AgC2h
1395 CH3N5 5-Aminotetrazole 1AC1
1396 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1397 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1398 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1399 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1400 B3N3H6 borazine 1A1'D3h
1401 C6H6 Fulvene 1A1C2v
1402 C5H6N+ Pyridinium 1A1C2v
1403 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1404 C5H7N (E)-2-Pentenenitrile 1A'Cs
1405 C5H7N (E)-3-Pentenenitrile 1AC1
1406 C5H7N (Z)-2-Pentenenitrile 1AC1
1407 C5H7N Cyclobutanecarbonitrile 1A'Cs
1408 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1409 C5H9N Butanenitrile, 2-methyl- 1AC1
1410 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1411 C5H11N Cyclopentanamine 1A'Cs
1412 C4H12N2 1,2-Butanediamine 1AC1
1413 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1414 Na2CO3 Sodium Carbonate 1A1C2v
1415 C2O4-- oxalate anion 1A1D2d
1416 MgSO4 Magnesium Sulfate 1A1C2v
1417 N2O4 Dinitrogen tetroxide 1AgD2d
1418 C2H3NO3 Oxamic acid 1A'H out
1419 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1420 C2H4N2O2 Oxalamide 1AgC2h
1421 C2H4N2S2 Ethanedithioamide 1AGC2h
1422 C2H4CO3 Ethylene carbonate 1A1C2v
1423 C2H4CO3 Ethylene carbonate 1AC2
1424 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1425 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1426 C2H4O4 Formic acid dimer 1AGC2h
1427 C4H5NO 3-Methylisoxazole 1AC1
1428 C4H5NO Isoxazole, 5-methyl- 1AC1
1429 C4H5NS 4-Methylthiazole 1AC1
1430 C5H6O 2H-Pyran   
1431 C5H6O 2-methylfuran 1A'Cs
1432 C5H6O 3-Methylfuran 1A'Cs
1433 C5H6O Pentadienal   
1434 C5H6S Thiophene, 2-methyl- 1A'Cs
1435 C5H6S Thiophene, 3-methyl- 1A'Cs
1436 C4H6O2 2,3-Butanedione 1AgC2h
1437 C4H6O2 Crotonic Acid 1A'Cs
1438 C4H6OS 2,3-dihydrothiophene-2-ol 1AC1
1439 C4H6OS 2,5-dihydrothiophene-3-ol 1AC1
1440 C4H6OS 4,5-dihydrothiophene-2-ol 1AC1
1441 C4H6OS 4,5-dihydrothiophene-3-ol 1AC1
1442 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1443 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1444 C4H6OS Vinyl sulfoxide 1A'Cs
1445 CH6N4S Carbonothioic dihydrazide 1AC2
1446 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1447 C2H6N2O2 Dimethylnitroamine 1AC1
1448 C3H6O3 1,3,5-Trioxane 1A1C1
1449 C3H6S3 1,3,5-Trithiane 1A1C3v
1450 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1451 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1452 C4H7NO 2-Pyrrolidinone 1AC1
1453 C4H7NO Ethoxyacetonitrile 1A'Cs
1454 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1455 C3H7ONO Propyl nitrite 1AC1
1456 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1457 C5H8O Cyclopentanone 1AC2
1458 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1459 C5H8O Methyl cyclopropyl ketone 1A'Cs
1460 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1461 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1462 NH2CONHC2H5 Urea, ethyl- 1AC1
1463 C4H8O2 1,3-Dioxane 1A'Cs
1464 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1465 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1466 C4H8O2 Ethyl acetate 1A'Cs
1467 C4H8OS s-Ethyl thioacetate 1AC1
1468 C3H8O2S (Methylsulfonyl)ethane 1AC1
1469 C4H9NO Butanamide 1AC1
1470 C4H9NO Propanamide, 2-methyl- 1AC1
1471 C5H10O 2-Butanone, 3-methyl- 1AC1
1472 C5H10O 2-methylbutyraldehyde 1AC1
1473 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
1474 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1475 C5H10S 3-Ethylthio-1-propene 1A'C1
1476 C5H10S Cyclopentanethiol 1AC1
1477 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
1478 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
1479 C4H10O2 1,1-Dimethoxyethane 1A'Cs
1480 C4H10S2 1,4-Butanedithiol 1AgC2h
1481 C4H11NO Diethylhydroxylamine 1A'Cs
1482 C5H12O 2-Butanol, 3-methyl- 1AC1
1483 C5H12O 2-Pentanol 1AC1
1484 C5H12O 3-Pentanol 1AC1
1485 C5H12O Butane, 1-methoxy- 1A'Cs
1486 C5H12O Propane, 1-ethoxy- 1A'Cs
1487 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
1488 C5H12S 1-Butanethiol, 2-methyl- 1AC1
1489 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
1490 C5H12S 1-Propanethiol, 2,2-dimethyl-   
1491 C5H12S 2-Butanethiol, 3-methyl- 1AC1
1492 C5H12S Butane, 1-(methylthio)- 1A'Cs
1493 C5H12S Ethyl propyl sulfide 1A'Cs
1494 C5H12S Propane, 2-(ethylthio)- 1A'C1
1495 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
1496 ClCOClCO Oxalyl chloride 1AGC2h
1497 B2F4 Diboron tetrafluoride 1AGD2h
1498 B2Cl4 Diboron tetrachloride 1A1D2
1499 CF2CCl2 difluorodichloroethylene 1A1C2v
1500 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1501 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1502 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1503 PF5 Phosphorus pentafluoride 1A1'D3h
1504 AsF5 Arsenic pentafluoride 1A1'D3h
1505 PCl5 Phosphorus pentachloride 1A1'C4v
1506 SF5 Sulfur pentafluoride 2A1C4v
1507 SF5+ pentafluoro sulfur cation 1A1'D3h
1508 BrF5 bromine pentafluoride 1A1C4v
1509 ClF5 chlorinepentafluoride 1A1C4v
1510 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1511 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1512 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1513 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1514 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1515 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1516 C4H3ClO Furan, 2-chloro 1A'Cs
1517 C4H3ClO Furan,3-chloro 1A'Cs
1518 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
1519 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
1520 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
1521 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
1522 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
1523 C5H11Cl Pentane, 1-chloro- 1A'Cs
1524 C4H8O2 Butanoic acid 1AC1
1525 C6H5CH2 benzyl radical 2B1Cs
1526 C7H7 cycloheptatrienyl radical 2A2C2v
1527 C7H7+ cycloheptatrienyl cation 1A1'D7h
1528 C7H14 cycloheptane 1AC2
1529 C7H16 2-methylhexane 1AC1
1530 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1531 C5H4O2 furfural 1A'OCCO cis
1532 C5H4O2 furfural 1A'OCCO trans
1533 C5H5NO 2(1H)-Pyridinone 1A'Cs
1534 C5H5NO 2(3H)-Pyridinone 1ACs
1535 C5H5NO 2(5H)-Pyridinone 1A'Cs
1536 C5H5NO 3(2H)-Pyridinone 1A'Cs
1537 C5H5NO 3(4H)-Pyridinone 1A'C1
1538 C5H5NO 3(6H)-Pyridinone 1A'Cs
1539 C5H5NO 4(1H)-Pryidinone 1A'Cs
1540 C5H5NO 4(3H)-Pryidinone 1A'Cs
1541 C5H5NO 4-Pyridinol 1A'Cs
1542 C6H6O 2,4-Cyclohexadienone 1ACs
1543 C6H6O 2,5-Cyclohexadienone 1A1C2v
1544 HO2CCHNH2CH2OH Serine 1AC1
1545 C5H8O2 Acetylacetone 1AC2
1546 C7H10 Norbornene   
1547 C6H12O Oxepane   
1548 CF3COO- trifluoro acetate anion 1A'Cs
1549 PF6 Hexafluorophosphate neutral 2B2C2v
1550 PF6- Hexafluorophosphate ion 1A1GOh
1551 SF6 Sulfur Hexafluoride 1A1GOh
1552 SeF6 Selenium hexafluoride 1A1GOh
1553 SF5Cl sulfur chloropentafluoride 1A1C4v
1554 CF3CHF2 pentafluoroethane 1A'Cs
1555 C6H5F Fluorobenzene 1A1C2v
1556 C8H6 Calicene 1A1C2v
1557 C6H5CCH phenylacetylene 1A1C2v
1558 C8H8 cyclooctatetraene 1A1D2d
1559 S4N4 Tetrasulfur tetranitride   
1560 S8 Octasulfur 1A1D4d
1561 C5H9NO2 Proline 1AC1
1562 C6H12O2 Methyl pivalate 1AC1
1563 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1564 C4F4 tetrafluorcyclobutadiene 1AGC2h
1565 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1566 C6H4F2 1,4-difluorobenzene 1AgD2h
1567 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1568 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1569 C6H4Cl2 1,4-dichlorobenzene   
1570 C6H5NO nitrosobenzene 1A'Cs
1571 C9H12 n-propyl benzene 1A'Cs
1572 C(CN)4 tetracyanomethane 1A1Td
1573 C3H3N3O3 cyanuric acid 1A1'D3h
1574 C3F6 hexafluoropropene   
1575 C8H18O 1-Octanol   
1576 C10H8 Azulene 1A1C2v
1577 C10H8 naphthalene 1AgD2h
1578 C10H22 Decane 1AGC2h
1579 C4F6 perfluorobutadiene 1AgC2h
1580 C4F6 perfluorobutadiene 1AC2
1581 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1582 C12H8 biphenylene 1AgD2h
1583 S2F10 disulphur decafluoride   
1584 C14H14 Bibenzyl 1AC2
1585 C12H10N2 azobenzene 1AGC2h
1586 C6H5COC6H5 benzophenone 1AC2
1587 C19H16 Triphenylmethane 1AC3
1588 C24H12 Coronene 1A1GD6h
1589 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 He- Helium atom anion he-  
4 He+ Helium atom cation he+  
5 HeH Helium hydride heh  
6 K Potassium atom k  
7 K- Potassium atom anion k-  
8 K+ Potassium atom cation k+  
9 Cu Copper atom cu  
10 Cu- Copper atom anion cu-  
11 Cu+ Copper atom cation cu+  
12 NaH- sodium hydride anion nah-  
13 KH Potassium hydride kh  
14 KH+ Potassium hydrogen cation kh+  
15 CuH Copper monohydride cuh  
16 Ca Calcium atom ca  
17 Ca- Calcium atom anion ca-  
18 Ca+ Calcium atom cation ca+  
19 Zn Zinc atom zn  
20 Zn- Zinc atom anion zn-  
21 Zn+ Zinc atom cation zn+  
22 CaH Calcium monohydride cah  
23 CaH+ Calcium monohydride cation cah+  
24 ZnH Zinc monohydride znh  
25 ZnH+ Zinc, protonated znh+  
26 CaH2 Calcium Hydride cah2  
27 ZnH2 Zinc hydride znh2  
28 BH+ boron monohydride cation bh+  
29 Ti Titanium atom ti  
30 Ti- Titanium atom anion ti-  
31 Ti+ Titanium atom cation ti+  
32 Sn Tin atom sn  
33 Sn+ Tin cation sn+  
34 CH2- methylene anion ch2-  
35 CH4 Methane ch4  
36 CH4+ Methane cation ch4+  
37 SiH2D2 silane-d2 sih2d2  
38 SiH4+ Silane cation sih4+  
39 SnH4 Stannane snh4  
40 SiH5+ Silane, protonated sih5+  
41 As Arsenic atomic as  
42 Sb Antimony atom sb  
43 SbH Antimony monohydride sbh  
44 AsH3+ Arsine cation ash3+  
45 SbH3 Stibine sbh3  
46 AsH4+ Arsonium ash4+  
47 NH4 Ammonium radical nh4  
48 PH4 Phosphoranyl radical ph4  
49 Cr Chromium atom cr  
50 Te Tellurium atom te  
51 Te+ Tellurium atom cation te+  
52 TeH Telluryl radical teh  
53 H2O- water anion h2o-  
54 H2O+ water cation h2o+  
55 H2Te Hydrogen Telluride h2te  
56 Mn Manganese atom mn  
57 I Iodine atom iodine  
58 I- Iodine atom anion iodine-  
59 I+ Iodine atom cation iodine+  
60 HI Hydrogen iodide hi  
61 HI+ Hydrogen iodide cation hi+  
62 H2I+ Iodonium h2i+  
63 Fe Iron atom fe  
64 Xe Xenon atom xe  
65 HeLi+ Helium Lithium cation heli+  
66 XeH+ Xenon, protonated xeh+  
67 Co Cobalt atom cobalt  
68 Ni Nickel atom ni  
69 Li2+ lithium diatomic cation li2+  
70 LiK Lithium Potassium lik  
71 NaK Sodium Potassium nak  
72 NaK+ Sodium Potassium diatomic cation nak+  
73 K2 Potassium diatomic k2  
74 Cu2 Copper diatomic cu2  
75 Ca2 Calcium diatomic ca2  
76 LiAl Lithium Aluminum lial  
77 B2- Boron diatomic anion b2-  
78 HBBH Diborane(2) hbbh  
79 B2H6+ Diborane cation b2h6  
80 CaC Calcium monocarbide cac  
81 SiGe Silicon Germanium sige  
82 ZnCH2 Zinc methylene znch2  
83 C2H2 Acetylene c2h2  
84 H2CC- vinylidene anion h2cc-  
85 HCCH- acetylene anion c2h2-  
86 Si2H2 disilyne si2h2  
87 CuCH3 monomethyl copper cuch3  
88 ZnCH3 Zinc monomethyl znch3  
89 C2H4 Ethylene c2h4  
90 Si2H4 Disilene si2h4  
91 LiP Lithium monophosphide lip  
92 MgN Magnesium Nitride mgn  
93 BN- boron nitride anion bn-  
94 BN+ boron nitride cation bn+  
95 TiN Titanium mononitride tin  
96 SbN Antimony nitride sbn  
97 HCN- Hydrogen cyanide anion hcn-  
98 HNC+ hydrogen isocyanide cation hnc+  
99 HCP+ Phosphaethyne cation hcp+  
100 LiNH2 lithium amide linh2  
101 H2NN Isodiazene h2nn  
102 CH2NH+ Methanimine cation ch2nh+  
103 CHNH2 aminomethylene chnh2  
104 CHNH2+ Aminocarbene cation chnh2+  
105 BH2NH2 Boranamine bh2nh2  
106 N2H4 Hydrazine n2h4  
107 CH3NH2 methyl amine ch3nh2  
108 SiH3NH2 Silane, amino sih3nh2  
109 BH3PH3 borane phosphine bh3ph3  
110 N2H7+ ammonia ammonium dimer n2h7+  
111 KO Potassium monoxide ko  
112 KO+ Potassium monoxide cation ko+  
113 CuO Copper Monoxide cuo  
114 LiSe Lithium monoselenide lise  
115 CaO Calcium monoxide cao  
116 CaS Calcium sulfide cas  
117 ZnO zinc monoxide zno  
118 GaS Gallium monosulfide gas  
119 BO+ boron monoxide cation bo+  
120 SiSe Silicon Monoselenide sise  
121 SiSe+ Silicon Monoselenide cation sise+  
122 GeSe Germanium monoselenide gese  
123 O2-- dioxygen dianion o2--  
124 TeO Tellurium monoxide teo  
125 Te2 Tellurium diatomic te2  
126 KOH Potassium hydroxide koh  
127 CaOH Calcium monohydroxide caoh  
128 COH Hydroxymethylidyne coh  
129 HNO- Nitrosyl hydride anion hno-  
130 HSO+ Sulfur Monoxide, S-protonated HSO+  
131 SOH Sulfur Hydroxide soh  
132 SOH+ Sulfur Monoxide, protonated soh+  
133 H2CSe Selenoformaldehyde h2cse  
134 H2OO water oxide h2oo  
135 HOSH hydrogen thioperoxide hosh  
136 H2Se2 hydrogen diselenide h2se2  
137 NH2OH+ Hydroxylamine cation nh2oh+  
138 NH2SH Thiohydroxylamine nh2sh  
139 NH3S sulfidoazane nh3s  
140 SiH3OH silanol sih3oh  
141 CH3SeH Methane selenol ch3seh  
142 NH2OH2+ protonated hydroxylamine nh2oh2+  
143 NH3OH+ N-protonated hydroxylamine nh3oh+  
144 H2ONH3 Water Ammonia Dimer h2onh3  
145 KF Potassium Fluoride kf  
146 KCl Potassium Chloride kcl  
147 CuF Copper monofluoride cuf  
148 CuCl Copper monochloride cucl  
149 KBr Potassium Bromide kbr  
150 LiI Lithium Iodide lii  
151 NaI Sodium Iodide nai  
152 KI Potassium Iodide ki  
153 CaF Calcium monofluoride caf  
154 CaCl calcium monochloride cacl  
155 ZnF- Zinc monofluoride anion znf-  
156 ZnF+ Zinc monofluoride cation znf+  
157 ZnCl Zinc monochloride zncl  
158 CaBr Calcium monobromide cabr  
159 BF- Boron monofluoride anion bf-  
160 BF+ Boron monofluoride cation bf+  
161 AlBr Aluminum monobromide albr  
162 AlI Aluminum monoiodide ali  
163 GaBr Gallium monobromide gabr  
164 CF+ carbon monofluoride cation cf+  
165 GeF Germanium monofluoride gef  
166 GeCl+ Germanium monochloride cation gecl+  
167 SiBr+ Silicon monobromide cation sibr+  
168 NF- nitrogen monofluorine anion nf-  
169 NF+ nitrogen monofluoirde cation nf+  
170 PBr Phosphorus monobromide pbr  
171 SbF Antimony monofluoride sbf  
172 SbCl Antimony monochloride sbcl  
173 FO- flourine oxide anion fo-  
174 FO+ fluorine monoxide cation fo+  
175 BrO+ Bromine monoxide cation bro+  
176 SBr Sulfur monobromide radical sbr  
177 SBr+ Sulfur monobromide cation sbr+  
178 IO Iodine monoxide io  
179 SeBr Selenium monobromide sebr  
180 ClF- clorine monofluoride anion clf-  
181 BrCl+ bromine chloride cation brcl+  
182 IF Iodine monofluoride if  
183 ICl Iodine monochloride icl  
184 IBr Iodine monobromide ibr  
185 I2 Iodine diatomic i2  
186 I2+ Iodine diatomic cation i2+  
187 HSiF fluorosilylene hsif  
188 HSiCl Chlorosilylene hsicl  
189 HSiBr monobromosilylene hsibr  
190 HOCl+ hypochlorous acid cation hocl+  
191 HOI Hypoiodous acid hoi  
192 FHF Hydrogen difluoride fhf  
193 ClFH+ Chlorine fluoride, F-protonated clfh+  
194 FClH+ Chlorine fluoride, Cl-protonated fclh+  
195 CH2F+ fluoromethyl cation ch2f+  
196 CH2Cl+ chloromethyl cation ch2cl+  
197 NH2Cl chloramine nh2cl  
198 H2F2 Hydrogen fluoride dimer h2f2  
199 CH3F+ methyl fluoride cation ch3f+  
200 CH3Cl+ Methyl chloride cation ch3cl+  
201 GeH3F monofluorogermane geh3f  
202 GeH3Cl monochlorogermane geh3cl  
203 CH3I methyl iodide ch3i  
204 SiH3I Silyl Iodide sih3i  
205 NH3Cl+ protonated monochloroammonia nh3cl+  
206 CH3ClH+ methyl chloride, protonated ch3clh+  
207 NH4Cl Ammonium chloride nh4cl  
208 LiNe+ Lithium Neon cation line+  
209 SiC2 Silicon dicarbide sic2  
210 C3H4 cyclopropene cprop  
211 Zn(CH3)2 dimethyl zinc dmz  
212 C3H6 Cyclopropane c3h6  
213 CH2CHCH3 Propene propene  
214 Si3H8 trisilane si3h8  
215 KCN Potassium cyanide kcn  
216 CuCN Copper cyanide cucn  
217 AlCN Aluminum monocyanide alcn  
218 AlNC Aluminum isocyanide alnc  
219 CNN Diazocarbene cnn  
220 N3- azide anion n3-  
221 HCNN diazomethyl radical hcnn  
222 HN3+ Hydrazoic acid cation hn3+  
223 CH2N2 diazirine ch2n2  
224 CH2NN diazomethane ch2nn  
225 HNNNH+ 1,2-Triazadienium n2h3+  
226 NH2NN+ hydrazoic acid, protonated nh2nn+  
227 CH3CN- acetonitrile anion ch3cn-  
228 CH3CN+ Acetonitrile cation ch3cn+  
229 HCNCH2+ 2H-Azirine cation hcnch2+  
230 NH2CNH+ cyanamide, cn protonated nh2cnh+  
231 NH3CN+ cyanamide, amine protonated nh3cn+  
232 NHCHNH2 aminomethanimine cn2h4  
233 C2H5N Aziridine c2h5n  
234 NH2BHNH2 diaminoborane nh2bhnh2  
235 CH3NHCH3 Dimethylamine ch3nhch3  
236 NH2CH2NH3+ diaminoethane, protonated pdam  
237 Na2S Sodium sulfide na2s  
238 LiO2 Lithium dioxide lio2  
239 NaO2 Sodium superoxide nao2  
240 CO2 Carbon dioxide co2  
241 CO2- Carbon dioxide anion co2-  
242 CS2 Carbon disulfide cs2  
243 CS2+ Carbon disulfide cation cs2+  
244 SCSe Carbon sulfide selenide scse  
245 SCTe Carbon sulfide Telluride scte  
246 NSO sulfinyl amidogen NSO  
247 SNO Nitrogen oxide sulfide sno  
248 TeO2 Tellurium Dioxide teo2  
249 CS2H+ Carbon disulfide, protonated cs2h+  
250 HNCO Isocyanic acid hnco  
251 HNCS Isothiocyanic acid hncs  
252 HSCN thiocyanic acid hscn  
253 HNNO nitrosoazane hnno  
254 C2H2O Oxirene oxirene  
255 CH2CS Thioketene ch2cs  
256 CH2O2 Dioxirane diox  
257 CH3CO- Acetyl anion ch3co-  
258 CHSNH2 thioformamide chsnh2  
259 NHCHSH Methanimidothioic acid nhchsh  
260 C2H4O Ethylene oxide c2h4o  
261 C2H4O+ ethylene oxide cation c2h4o+  
262 CH3CHO+ acetaldehyde cation ch3cho+  
263 H2COCH2+ Methyl, (methyleneoxoniumyl)- h2coch2+  
264 CH2CHSH Ethenethiol ch2chsh  
265 NH2CHOH+ Formamide, O-protonated nh2choh+  
266 NH3CHO+ Formamide, N-Protonated nh3cho+  
267 CH3SSH Hydrogen methyl disulfide ch3ssh  
268 HSCH2SH Methanedithiol ch4s2  
269 H2OH2CO water formaldehyde dimer h2oh2co  
270 NH2CH2OH aminomethanol nh2ch2oh  
271 CH3CH2OH Ethanol etoh  
272 CH3OCH3 Dimethyl ether meome  
273 CH3SCH3+ dimethyl sulfide cation mesme+  
274 CH3OHH2O methanol water dimer ch3ohh2o  
275 H2OCH3OH water methanol dimer h2och3oh  
276 ZnF2 Zinc difluoride znf2  
277 ICN Cyanogen iodide icn  
278 FBO Boron monofluoride monoxide fbo  
279 CaCl2 Calcium Chloride cacl2  
280 ZnCl2 Zinc dichloride zncl2  
281 BeBr2 Beryllium bromide bebr2  
282 CaBr2 Calcium dibromide cabr2  
283 CaF2 Calcium difluoride caf2  
284 OPCl Phosphorus oxychloride opcl  
285 INO Nitrosyl iodide ino  
286 FOO Dioxygen monofluoride radical foo  
287 FOO+ Fluorine dioxide cation foo+  
288 BrOO Bromine dioxide broo  
289 PF2 Phosphorus difluoride pf2  
290 PF2+ Phosphorus difluoride cation pf2+  
291 SeF2 Selenium difluoride sef2  
292 SeCl2 Selenium Dichloride secl2  
293 SBr2 Sulfur dibromide sbr2  
294 SeBr2 Selenium dibromide sebr2  
295 Br3- tribromide anion br3-  
296 I3- triiodide i3-  
297 SFCl Sulfur chloride fluoride sfcl  
298 CHF2+ difluoromethyl cation chf2+  
299 CHFCl Chlorofluoromethyl radical chfcl  
300 CHFCl+ Chlorofluoromethyl cation chfcl+  
301 CHCl2+ dichloromethyl cation chcl2+  
302 CHBr2 dibromomethyl radical chbr2  
303 NHF2 difluoramine nhf2  
304 NHCl2 dichloroamine nhcl2  
305 CH2F2 Methane, difluoro- ch2f2  
306 SiH2F2 difluorosilane sih2f2  
307 CH2Cl2 Methylene chloride ch2cl2  
308 CH2FI fluoroiodomethane ch2fi  
309 CH2ClI chloroiodomethane ch2cli  
310 CH2BrI bromoiodomethane ch2bri  
311 CH2I2 Diiodomethane ch2i2  
312 CH3MgBr Methyl Magnesium Bromide ch3mgbr  
313 CH2CHF Ethene, fluoro- ch2chf  
314 CH2CHF+ fluoroethene cation ch2chf+  
315 C2H3Cl Ethene, chloro- ch2chcl  
316 C2H3I Vinyl iodide c2h3i  
317 CH2FOH fluoromethanol ch2foh  
318 CH3OCl methyl hypochlorite ch3ocl  
319 C2H5F fluoroethane c2h5f  
320 CH3CH2Cl Ethyl chloride c2h5cl  
321 CH3SiFH2 fluoromethylsilane ch3sifh2  
322 C2H5I Ethyl iodide c2h5i  
323 XeF2 Xenon difluoride xef2  
324 C4H4 Tetrahedrane c4h4  
325 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
326 B(CH3)3 trimethylborane bme3  
327 Al(CH3)3 trimethyl aluminum tma  
328 CH3CH(CH3)CH3 Isobutane isobutane  
329 SiH(CH3)3 trimethylsilane trimsi  
330 H2CNCN cyanamide, methylene ch2ncn  
331 HNCCNH Ethenediimine hnccnh  
332 C3H3N acrylonitrile ch2chcn  
333 C2H5CN ethyl cyanide c2h5cn  
334 H2NCHCHNH2 diaminoethylene dae  
335 C3H7N Azetidine azet  
336 C4H8 cyclobutane cbutane  
337 C2H8N2 Ethylenediamine ethdiam  
338 CH3CH(NH2)CH3 2-Propanamine pram2  
339 N(CH3)3 Trimethylamine trimeam  
340 N(SiH3)3 trisilylamine tsa  
341 As(CH3)3 trimethyl arsine tmas  
342 Li2O2 dilithium dioxide li2o2  
343 Na2O2 disodium dioxide na2o2  
344 K2O2 dipotassium dioxide k2o2  
345 CO3 Carbon trioxide co3  
346 CS3-- Carbonotrithioate cs3--  
347 SO3-- Sulfate dianion so3--  
348 S4 Sulfur tetramer s4  
349 TeO3 Tellurium trioxide teo3  
350 HCO3- bicarbonate anion hco3-  
351 C2H2CO cyclopropenone c2h2co  
352 C3H2O Propadienal c3h2o  
353 HCCCHO 2-propynal hcccho  
354 C2H2O2+ Ethanedial cation c2h2o2+  
355 H2CS3 thiocarbonic acid h2cs3  
356 C2H3NO Nitrosoethylene c2h3no  
357 CH3NCO methylisocyante ch3nco  
358 HOCH2CN cyanomethanol hoch2cn  
359 CH3COO- acetate anion ch3coo-  
360 CH3NO2 Methane, nitro- ch3no2  
361 H3AlO3 Aluminum hydroxide h3alo3  
362 C3H4O 2-Propyn-1-ol c107197  
363 CH2CHCHO Acrolein c3h4o  
364 NH2CONH2+ Urea cation urea+  
365 NH2CSNH2 Thiourea thiourea  
366 CH3COOH Acetic acid ch3cooh  
367 CH3OCHO methyl formate ch3ocho  
368 CHOCH2OH hydroxy acetaldehyde haa  
369 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
370 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
371 HCOOHH2O Formic acid water dimer hcoohh2o  
372 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
373 CH2C(OH)NH2 1-amino vinyl alchohol ava  
374 CH3C(OH)=NH Ethaninidic acid eia  
375 CH3CONH2 Acetamide acetamide  
376 CH3CSNH2 Ethanethioamide ch3csnh2  
377 C2H5OO ethylperoxy radical c2h5oo  
378 C3H6O Propylene oxide prox  
379 CH3CH2CHO Propanal propanal  
380 CH3COCH3 Acetone acetone  
381 C3H6S Thietane thietane  
382 C2H6O2 1,2-Ethanediol ethdiol  
383 CH3SOCH3 Dimethyl sulfoxide dmso  
384 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
385 CH3COHCH3+ acetone, protonated acetoneh+  
386 C3H7OH 1-Propanol proh  
387 CH3CHOHCH3 Isopropyl alcohol isoproh  
388 C3H7SH 1-Propanethiol prsh  
389 CH3CHSHCH3 2-Propanethiol isoprsh  
390 H2OCH3OCH3 water dimethylether dimer h2och3och3  
391 Li2F2 Lithium fluoride dimer li2f2  
392 Na2F2 Sodium Fluoride Dimer na2f2  
393 CF2O Carbonic difluoride f2co  
394 CF2O+ Carbonic difluoride cation f2co+  
395 COFCl Carbonic chloride fluoride cofcl  
396 CCl2O Phosgene cl2co  
397 BClF2 Chlorodifluoroborane bclf2  
398 BCl3+ Boron Trichloride cation bcl3+  
399 AlBr3 Aluminum Bromide albr3  
400 ClO3 Chlorine trioxide clo3  
401 BrO3- Bromate anion bro3-  
402 CF2Cl difluorochloromethyl radical cf2cl  
403 CFCl2 dichlorofluoromethyl radical cfcl2  
404 CCl3 Trichloromethyl radical ccl3  
405 CBr3 tribromomethyl radical cbr3  
406 SSCl2 Thiothionyl chloride sscl2  
407 SbF3 Antimony Trifluoride sbf3  
408 SbCl3 Antimony Trichloride sbcl3  
409 AsBr3 Arsenic tribromide asbr3  
410 NI3 Nitrogen triiodide ni3  
411 PI3 Phosphorus triiodide pi3  
412 IF3 iodone trifluoride if3  
413 CHF3 Methane, trifluoro- chf3  
414 CHF2Cl difluorochloromethane chf2cl  
415 SiHF3 trifluorosilane sihf3  
416 CHFCl2 fluorodichloromethane chfcl2  
417 CHCl3 Chloroform chcl3  
418 CHF2I difluoroiodomethane chf2i  
419 CHBr2F dibromofluoromethane chbr2f  
420 CHFClI fluorochloroiodomethane chfcli  
421 CHCl2I dichloroiodomethane chcl2i  
422 CHClBr2 Methane, dibromochloro- chclbr2  
423 CHBr3 bromoform chbr3  
424 CHI3 Iodoform chi3  
425 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
426 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
427 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
428 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
429 C2H2Br2 1,1-dibromoethene c2h2br2  
430 CH2FCHO Fluoroacetaldehyde ch2fcho  
431 CH2ClCHO chloroacetaldehyde ch2clcho  
432 CH3COCl Acetyl Chloride ch3cocl  
433 C2H4F2 1,2-difluoroethane c2h4f2  
434 CH3CHF2 Ethane, 1,1-difluoro- ch3chf2  
435 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
436 CH2BrCH2Cl 1-bromo-2-chloroethane ch2brch2cl  
437 CH2BrCH2Br Ethane, 1,2-dibromo- ch2brch2br  
438 CH2CFCH3 2-fluoropropene 2fpro  
439 CH2CHCH2F Allyl Fluoride allylf  
440 CH3CHCHF trans-1-Fluoro-1-propene propene1ft  
441 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
442 CH2FCH2OH 2-fluoroethanol ch2fch2oh  
443 CH3CH2CH2Br n-propyl bromide prbr  
444 CH3CHBrCH3 i-propyl bromide iprbr  
445 C3H9O+ trimethyl oxonium cation c3h9o+  
446 C5H4 pentatetraene ptrene  
447 C5H5- cylopentadienyl anion c5h5-  
448 C5H6 1-Buten-3-yne, 2-methyl- c78808  
449 C5H7 1,3-pentadienyl radical pdyl  
450 C5H8 1,3-Butadiene, 2-methyl- c78795  
451 C5H8 Bicyclo[1.1.1]pentane bcp  
452 C5H8 Cyclopentene c142290  
453 CH3CCCH2CH3 2-Pentyne 2pentyne  
454 CH2CHCH2CH2CH3 1-pentene pentene  
455 C5H12 Butane, 2-methyl- buta2  
456 C5H12 Pentane pentane  
457 Si(CH3)4 tetramethylsilane tms  
458 C3H2N2 Malononitrile c3h2n2  
459 C2H3N3 1H-1,2,4-Triazole c288880  
460 C3H4N2 1H-Pyrazole 1hpyraz  
461 C4H5N 2H-pyrrole pyrrole2  
462 C4H5N 3H-pyrrole pyrrole3  
463 CH2CHCH2CN Allylcyanide ch2chch2cn  
464 C3H6N2 3-Aminopropionitrile c151188  
465 C5H8 Bicyclo[2.1.0]pentane c185944  
466 C5H8 Spiropentane c157404  
467 C4H9N Pyrrolidine pyrrolidine  
468 C3H10N2 1,2-Diaminopropane diampr12  
469 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
470 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
471 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
472 B2O3 diboron trioxide b2o3  
473 CaCO3 Calcium Carbonate caco3  
474 SO4-- sulfate so4--  
475 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
476 CHOOCHO diformyl ether choocho  
477 C3H3NO Isoxazole isox  
478 C3H3NS Thiazole thiazole  
479 CH3C(O)OO acetyl peroxy radical ch3coo2  
480 C4H4O Furan furan  
481 C4H4O+ Furan cation furan+  
482 C4H4S Thiophene furans  
483 C4H4Se selenophene c4h4se  
484 C3H4O2 β–Propiolactone beta  
485 C3H4O2 2-Propenoic acid propenoic2  
486 C2H4O3 trioxolane124 triox  
487 HOCH2COOH Hydroxyacetic acid hac  
488 CH2CHCONH2 Acrylamide c79061  
489 CH5N3S Hydrazinecarbothioamide c79196  
490 H2NCH2COOH Glycine glycine  
491 CH3COOCH3 methyl acetate aame  
492 HCOOC2H5 Ethyl formate faee  
493 C3H7NO dimethylformamide dmf  
494 C3H7NO Propanamide propanam  
495 C2H3OC2H5 Ethene, ethoxy- c109922  
496 C4H8O Furan, tetrahydro- thf  
497 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
498 CH3COCH2CH3 2-Butanone buta2one  
499 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
500 CHOCH2CH2CH3 Butanal butanal  
501 C3H8O2 Methane, dimethoxy- c109875  
502 C3H8O2 Propylene glycol c57556  
503 C3H8S2 1,3-Propanedithiol c109808  
504 C4H10O 1-Propanol, 2-methyl- c78831  
505 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
506 C4H10O Ethoxy ethane etoet  
507 C4H10O+ 1-Butanol cation butanol1+  
508 C2H5SC2H5 Diethyl sulfide etset  
509 C4H9SH 1-Butanethiol bush  
510 ClONO2 Chlorine nitrate clono2  
511 TiCl4 Titanium tetrachloride ticl4  
512 CF4 Carbon tetrafluoride cf4  
513 CF3Cl Methane, chlorotrifluoro- cf3cl  
514 CF2Cl2 difluorodichloromethane cf2cl2  
515 CFCl3 Trichloromonofluoromethane cfcl3  
516 CCl4 Carbon tetrachloride ccl4  
517 CCl4+ Carbon tetrachloride cation ccl4+  
518 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
519 CBrCl2F bromodichlorofluoromethane cbrcl2f  
520 CF3I trifluoroiodomethane cf3i  
521 CBrCl3 Methane, bromotrichloro- cbrcl3  
522 CBr2F2 Methane, dibromodifluoro- cbr2f2  
523 CBr2ClF dibromochlorofluoromethane cbr2clf  
524 CCl3I trichloroiodomethane ccl3i  
525 CFClBrI fluorochlorobromoiodomethane cfclbri  
526 CF2I2 difluorodiiodomethane cf2i2  
527 CCl2I2 dichlorodiiodomethane ccl2i2  
528 CBr3I tribromoiododmethane cbr3i  
529 GeBr4 Germanium tetrabromide gebr4  
530 CI4 tetraiodomethane ci4  
531 SiI4 silicon tetraiodide sii4  
532 SeF4 Selenium tetrafluoride sef4  
533 SCl4 Sulfur tetrachloride scl4  
534 C2HF3 Trifluoroethylene c2hf3  
535 C2HF3+ Trifluoroethylene cation c2hf3+  
536 CHClCCl2 Trichloroethylene chclccl2  
537 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
538 CH2ClCCCl 1,3-dichloropropyne ch2clcccl  
539 CHClCCHCl 1,3-dichloroallene chclcchcl  
540 CHCl2CCH 3,3-dichloropropyne chcl2cch  
541 CHCl2CHO dichloroacetaldehyde chcl2cho  
542 CHF2CH2F Ethane, 1,1,2-trifluoro ch2fchf2  
543 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
544 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
545 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
546 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
547 NH3BCl3 Amminetrichloroboron nh3bcl3  
548 CH2CClCHCH2 1,3-Butadiene, 2-chloro- c4h5cl  
549 C3H5ClO Oxirane, (chloromethyl)- c106898  
550 CH2FCH2CH2F 1,3-difluoropropane ch2fch2ch2f  
551 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
552 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
553 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
554 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
555 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
556 C4H9F 1-fluorobutane butaf1  
557 CH3CHFCH2CH3 2-fluorobutane butaf2  
558 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
559 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
560 XeF4 Xenon tetrafluoride xef4  
561 C2H2N2O Furazan furazan  
562 C6H6 Prismane prismane  
563 C6H6 2,4-Hexadiyne hexadiyne  
564 C6H6 3,4-Dimethylenecyclobutene cb34m  
565 C6H6 Benzene benzene  
566 C6H6 Dewar Benzene dewar  
567 C6H6+ Benzene cation c6h6+  
568 C6H8 1,3-Cyclohexadiene cyhexadiene13  
569 C6H10 2-Hexyne c764352  
570 C6H10 cyclohexene cyclohexene  
571 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
572 C6H12 (E)-2-Hexene e2hexene  
573 C6H12 2,3-dimethyl-but-2-ene tmeet  
574 C6H12 3-methylenepentane c760214  
575 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
576 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
577 C6H12 Cyclohexane cyclohexane  
578 C6H12 Cyclopentane, methyl- c96377  
579 C6H14 Butane, 2,2-dimethyl- buta22  
580 C6H14 Butane, 2,3-dimethyl- buta23  
581 C6H14 Hexane hexane  
582 C6H14 Pentane, 2-methyl- penta2  
583 C6H14 Pentane, 3-methyl- penta3  
584 N3P3 1,3,5,2,4,6-Triazatriphosphorine n3p3  
585 C2H2N4 sym-tetrazine ttz  
586 C3H3N3 1,3,5-Triazine triazine135  
587 C4H4N2 1,3-Diazine diazine13  
588 C4H4N2 Pyrazine pyrazine  
589 C4H4N2 Pyridazine pyridazine  
590 C4H4N2 Succinonitrile c110612  
591 C5H5N E-2,4-pentadienenitrile bdcn  
592 C5H5N Pyridine pyridine  
593 C5H7N 1H-Pyrrole, 1-methyl- c96548  
594 C5H9N Pentanenitrile c110598  
595 C6H10 Bicyclo[3.1.0]hexane c285585  
596 C5H11N Piperidine piper  
597 Li2CO3 Lithium Carbonate li2co3  
598 C3H2O3 vinylene carbonate vica  
599 C2H2O4 Oxalic Acid oxalic  
600 C4H4O2 2(5H)-Furanone furanone  
601 C2H5NO3 Nitric acid, ethyl ester c625581  
602 C4H6O2 γ–Butyrolactone c96480  
603 C4H6O2 2-Propenoic acid, methyl ester c96333  
604 C4H7NO Methacrylamide c79390  
605 HCONH2CN2H4 formamide aminomethanimine dimer d13  
606 CH3CH(NH2)COOH Alanine alanine  
607 CH3NHCH2COOH Sarcosine sarcosine  
608 NH2CH2CH2COOH β–alanine betaalanine  
609 NH2COOC2H5 Urethane urethane  
610 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
611 C4H8O2 1,4-Dioxane dioxan14  
612 C3H8O3 1,2,3-Propanetriol glycerin  
613 C5H10O 2H-Pyran, tetrahydro- c142687  
614 C5H10O 2-Pentanone mpk  
615 C5H10O 3-Pentanone dek  
616 C5H10O Cyclopentanol c96413  
617 C5H10O Pentanal pal  
618 C4H10O2 1,3-Butanediol budiol13  
619 C4H10O2 1,4-Butanediol budiol14  
620 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
621 C4H10OS Diethyl sulfoxide c70291  
622 C5H12O 1-Butanol, 2-methyl- c137326  
623 C5H12O 1-Butanol, 3-methyl- c123513  
624 C5H12O 1-Pentanol pentanol1  
625 C5H12S 1-Pentanethiol c110667  
626 C5H12S 2-Butanethiol, 2-methyl- c1679090  
627 C4F2 difluorobutadiyne c4f2  
628 CF3CN Acetonitrile, trifluoro- cf3cn  
629 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
630 C2F4 Tetrafluoroethylene c2f4  
631 C2F4+ Tetrafluoroethylene cation c2f4+  
632 C2ClF3 Ethene, chlorotrifluoro- c2f3cl  
633 C2FCl3 fluorotrichloroethene c2fcl3  
634 C2Cl4 Tetrachloroethylene c2cl4  
635 C2Br4 tetrabromoethene c2br4  
636 CF3OF Trifluoromethylhypofluorite cf3of  
637 SiF5- silicon pentafluoride anion sif5-  
638 SbCl5 Antimony pentachloride sbcl5  
639 IF5 pentafluoroiodine if5  
640 CF3CHO trifluoroacetaldehyde cf3cho  
641 CCl3CHO trichloroacetaldehyde ccl3cho  
642 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
643 CH2ClCCl3 1,1,1,2-tetrachloroethane ch2clccl3  
644 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro- chcl2chcl2  
645 CF3COOH trifluoroacetic acid cf3cooh  
646 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
647 C4H8Cl2 1,4-Dichlorobutane c110565  
648 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
649 C6H5CH3 toluene toluene  
650 C7H8 cycloheptatriene cht  
651 C7H8 Norbornadiene norbor  
652 C7H8 Quadricyclane qucy  
653 C7H12 Norbornane nor  
654 C7H16 3-methylhexane hex3m  
655 C7H16 heptane heptane  
656 CH(CN)3 tricyanomethane mecn3  
657 HN=C=C(CN)2 Dicyanoketenimine c4hn3  
658 C6H7N 2-Methylpyridine mp  
659 C6H5NH2 aniline aniline  
660 C6H13N 2-Methylpiperidine pip2m  
661 C6H13N cyclohexanamine cham  
662 C6H15N triethylamine tea  
663 N2O5 Dinitrogen pentoxide n2o5  
664 C4H2O3 Maleic Anhydride malan  
665 C6H5O phenoxy radical phenoxy  
666 C5H5NO 2-Pyridinol c109104  
667 C5H5NO 3-Pyridinol c109002  
668 C6H5OH phenol phenol  
669 C6H5SH Benzenethiol phsh  
670 C4H8O2S Sulfolane sulfolane  
671 CH(C2H3)3 trivinyl methane tvm  
672 C6H10O cyclohexanone chexo  
673 C6H12O hexanal c6h12o  
674 C3H7OC3H7 di-n-propyl ether propr  
675 F2CCCF2 tetrafluoroallene pfa  
676 CF3COF trifluoroacetyl fluoride cf3cof  
677 CF3COCl trifluoroacetyl chloride cf3cocl  
678 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
679 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
680 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
681 CCl3CHCl2 pentachloroethane ccl3chcl2  
682 C6H5Cl chlorobenzene bzcl  
683 C6H5Br bromobenzene bzbr  
684 C8H6 benzocyclobutadiene bcbd  
685 C8H6 Pentalene pentalene  
686 C6H5CHCH2 Styrene styrene  
687 C8H8 cubane cubane  
688 C6H5CH2CH3 Ethylbenzene etbz  
689 CH3C6H4CH3 meta-xylene mxylene  
690 CH3C6H4CH3 paraxylene pxylene  
691 C8H14 Bicyclo[2.2.2]octane bico222  
692 C8H16 cyclooctane cyclooct  
693 (CH3)3CC(CH3)3 tetramethylbutane tmb  
694 C8H18 Octane c8h18  
695 C6H5CN phenyl cyanide phcn  
696 C6H12N2 Triethylenediamine ted  
697 C4O4-- squarate dianion c4o4--  
698 C6H4O2 parabenzoquinone pbq  
699 C4H4N2O2 Uracil uracil  
700 C6H5CHO benzaldehyde benzal  
701 C6H5OCH3 Anisole anisole  
702 C6H12O2 Hexanoic acid hexa  
703 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
704 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
705 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
706 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
707 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
708 C2F6 hexafluoroethane c2f6  
709 C2Cl6 hexachloroethane c2cl6  
710 IF7 Iodine heptafluoride if7  
711 C6H4F2 metadifluorobenzene mdfb  
712 C6H4F2 orthodifluorobenzene odfb  
713 C9H8 Indene indene  
714 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
715 C9H20 Nonane nonane  
716 C5H4N4 purine purine  
717 C8H7N Indole indole  
718 C6H5NO2 Nitrobenzene c6h5no2  
719 C6H5COOH benzoic acid benzo  
720 CH3COC6H5 acetophenone acph  
721 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
722 C6H3F3 Benzene trifluoride 123 bzf3a  
723 C10H10 bullvalene bullv  
724 C10H16 adamantane adamantane  
725 C6N4 Tetracyanoethylene tcne  
726 C6N4- tetracyanoethylene anion tcne-  
727 C3F8 perfluoropropane c3f8  
728 Fe(CO)5 Iron pentacarbonyl ipc  
729 Fe(C5H5)2 ferrocene fecp2  
730 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
731 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
732 C12H8 Acenaphthylene acenaph  
733 C12H10 biphenyl biphenyl  
734 C12H10 Heptalene heptalene  
735 C6H12O6 Inositol inositol  
736 C6F6 hexafluorobenzene c6f6  
737 C13H10 Fluorene fluorene  
738 C14H10 Anthracene anth  
739 C14H10 Phenanthrene phenanthrene  
740 C16H10 Pyrene pyrene  
741 C18H12 Tetracene tetracene