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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 MP2 /aug-cc-pVDZ

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count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 H+ Hydrogen atom cation  Kh
4 D2 Deuterium diatomic 1ΣgD∞h
5 H2 Hydrogen diatomic 1ΣgD∞h
6 H2- hydrogen diatomic anion 2Σu+D∞h
7 H2+ Hydrogen cation 2Σg+D∞h
8 HD Deuterium hydride 1ΣgD∞h
9 H3+ hydrogen trimer cation 1A1'D3h
10 He Helium atom 1SKh
11 He Helium atom   
12 He+ Helium atom cation 2SKh
13 HeH+ Helium hydride cation 1ΣC∞v
14 He2+ helium diatomic cation 2ΣuD∞h
15 Li Lithium atom 2SKh
16 Li- Lithium atom anion 1SKh
17 Li+ Lithium atom cation 1SKh
18 Na Sodium atom 2SKh
19 Na- Sodium atom anion 1SKh
20 Na+ Sodium atom cation 1SKh
21 LiH Lithium Hydride 1ΣC∞v
22 LiH- lithium hydride anion 2ΣC∞v
23 LiH+ lithium hydride cation 2ΣC∞v
24 NaH sodium hydride 1ΣC∞v
25 NaH- sodium hydride anion 2ΣC∞v
26 NaH+ sodium hydride cation 2ΣC∞v
27 Be Beryllium atom 1SKh
28 Be- Beryllium atom anion 2PKh
29 Be+ Beryllium atom cation 2SKh
30 Mg Magnesium atom 1SKh
31 Mg- Magnesium atom anion 2PKh
32 Mg+ Magnesium atom cation 2SKh
33 BeH beryllium monohydride 2ΣC∞v
34 BeH- berylium monohydride anion 1ΣC∞v
35 BeH+ beryllium monohydride cation 1ΣC∞v
36 MgH magnesium monohydride 2ΣC∞v
37 MgH- magnesium monohydride anion 1ΣC∞v
38 MgH+ magnesium monohydride cation 1ΣC∞v
39 TiH Titanium monohydride 4ΦC∞v
40 ZnH+ Zinc, protonated   
41 BeH2 beryllium dihydride 1ΣgD∞h
42 BeH2+ Beryllium dihydride cation 2ΣC∞v
43 BeH2+ Beryllium dihydride cation 2ΣuD∞h
44 BeH2+ Beryllium dihydride cation   
45 MgH2 magnesium dihydride 1ΣgD∞h
46 B Boron atom 2PKh
47 B Boron atom 4PKh
48 B- Boron atom anion 3PKh
49 B+ Boron atom cation 1SKh
50 Al Aluminum atom 2PKh
51 Al- Aluminum atom anion 3PKh
52 Al+ Aluminum atom cation 1SKh
53 Sc Scandium atom 2DKh
54 Sc+ Scandium cation 3DKh
55 Ga Gallium atom 2P 
56 Ga- Gallium atom anion 3POh
57 Ga+ Gallium atom cation 1S 
58 BH Boron monohydride 1ΣC∞v
59 BH Boron monohydride 3ΠC∞v
60 BH- boron monohydride anion 2ΠC∞v
61 BH- boron monohydride anion 4ΣC∞v
62 BH+ boron monohydride cation 2ΣC∞v
63 AlH aluminum monohydride 1ΣC∞v
64 AlH- aluminum monohydride anion 2ΠC∞v
65 AlH+ aluminum monohydride cation 2ΣC∞v
66 ScH Scandium monohydride 1ΣC∞v
67 ScH+ Scandium monohydride cation 2ΣC∞v
68 GaH Gallium monohydride 1ΣC∞v
69 GaH+ Gallium monohydride cation 2ΣC∞v
70 BH2 boron dihydride 2A1C2v
71 BH2- boron dihydride anion 3B1C2v
72 BH2- boron dihydride anion 1A1C2v
73 BH2+ Boron dihydride cation 1ΣgD∞h
74 AlH2 aluminum dihydride 2A1C2v
75 AlH2- aluminum dihydride anion 1A1C2v
76 AlH2+ aluminum dihydride cation 1ΣgD∞h
77 BH3 boron trihydride 1A1'D3h
78 BH3- boron trihydride anion 2A2"D3h
79 BH3+ boron trihydride cation 2E'D3h
80 BH3+ boron trihydride cation 2B2C2v
81 BH3+ boron trihydride cation  C2v
82 AlH3 aluminum trihydride 1A1'D3h
83 AlH3- aluminum trihydride anion 2A2"D3h
84 AlH3- aluminum trihydride anion  C3v
85 AlH3+ aluminum trihydride cation 2ED3h
86 AlH3+ aluminum trihydride cation 2A1C2v
87 ScH3 Scandium trihydride 1A1'D3h
88 ScH3 Scandium trihydride 1A1C3v
89 GaH3 Gallium trihydride 1A1'D3h
90 BH4 borohydride 2B2C2v
91 BH4- borohydride anion 1A1Td
92 AlH4- Aluminum tetrahydride anion 1A1Td
93 C Carbon atom 3P0Kh
94 C Carbon atom 3P1Kh
95 C- Carbon atom anion 4SKh
96 C- Carbon atom anion 2DKh
97 C+ Carbon atom cation 2PKh
98 Si Silicon atom 3PKh
99 Si Silicon atom 1SKh
100 Si- Silicon atom anion 4SKh
101 Si+ Silicon atom cation 2PKh
102 Ge Germanium atom 3PKh
103 Ge- Germanium anion 4SKh
104 Ge+ Germanium cation 2PKh
105 CH Methylidyne 2Π1/2C∞v
106 CH Methylidyne 4Σ-C∞v
107 CH- methylidyne anion 3ΣC∞v
108 CH+ Methylidyne cation 1ΣC∞v
109 SiH Silylidyne 2ΠC∞v
110 SiH- silicon monohydride anion 3ΣC∞v
111 SiH+ silicon monohydride cation 1ΣC∞v
112 GeH germylidene 2ΠC∞v
113 GeH+ Germaniun monohyrdide cation 1ΣC∞v
114 CH2 Methylene 3B1C2v
115 CH2 Methylene 3ΣGD∞h
116 CH2 Methylene 1A1C2v
117 CH2- methylene anion 2B1C2v
118 CH2+ methylene cation 2A1C2v
119 CH2+ methylene cation 2ΠD∞h
120 SiH2 silicon dihydride 1A1C2v
121 SiH2 silicon dihydride 3B1C2v
122 SiH2- silicon dihydride anion 2B1C2v
123 SiH2+ silicon dihydride cation 2A1C2v
124 GeH2 germylene 1A1C2v
125 GeH2- germylene anion 2B1C2v
126 CH3 Methyl radical 2A1D3h
127 CH3- methyl anion 1A1C3v
128 CH3+ methyl cation 1A1'D3h
129 SiH3 Silyl radical 2A1C3v
130 SiH3- Silyl anion 1A1C3v
131 SiH3+ Silyl cation 1A1'D3h
132 GeH3 Germyl radical 2A1C3v
133 GeH3+ germyl cation 1A1'D3h
134 CD4 methane-d4 1A1Td
135 CH2D2 methane-d2 1A1C2v
136 CH3D methane-d 1A1C3v
137 CH4 Methane 1A1Td
138 CH4- Methane anion 2A1Td
139 CH4- Methane anion 2A1C3v
140 CH4+ Methane cation 2B1C2v
141 CH4+ Methane cation 2T2Td
142 CH4+ Methane cation 2B2D2d
143 CHD3 methane-d3 1A1C3v
144 SiH2D2 silane-d2   
145 SiH4 Silane 1A1Td
146 GeH4 Germane 1A1Td
147 SiH5+ Silane, protonated   
148 N Nitrogen atom 4SKh
149 N- Nitrogen atom anion 3SKh
150 N+ Nitrogen atom cation 3PKh
151 P Phosphorus atom 4SKh
152 P- Phosphorus atom anion 3PKh
153 P+ Phosphorus atom cation 3PKh
154 V Vanadium atom 4FKh
155 V+ Vanadium atom cation 5DKh
156 As Arsenic atomic 4SKh
157 As- Arsenic anion 3PKh
158 As+ Arsenic cation 3PKh
159 NH Imidogen 3Σ-C∞v
160 NH Imidogen 1Σ+C∞v
161 NH- Imidogen anion 2ΠC∞v
162 NH+ imidogen cation 2ΠC∞v
163 PH phosphorus monohydride 3Σ-C∞v
164 PH phosphorus monohydride 1ΔC∞v
165 PH- phosphorus monohydride anion 2ΠC∞v
166 PH+ phosphorus monohydride cation 2ΠC∞v
167 AsH Arsenic monohydride 3ΣC∞v
168 AsH Arsenic monohydride 1ΣC∞v
169 AsH+ Arsenic monohydride cation 2ΠC∞v
170 ND2 Amidogen-d2 2B1C2v
171 NH2 Amino radical 2B1C2v
172 NH2- amino anion 1A1C2v
173 NH2+ Amino cation 3B1C2v
174 NH2+ Amino cation 1A1C2v
175 PH2 Phosphino radical 2B1C2v
176 PH2- Phosphino anion 1A1C2v
177 PH2+ Phosphino cation 1A1C2v
178 AsH2 Arsenic dihydride 2A1C2v
179 AsH2+ Arsenic dihydride cation 1A1C2v
180 ND3 Ammonia-d3 1A1C3v
181 NH3 Ammonia 1A1C3v
182 NH3- Ammonia anion 2A1C3v
183 NH3+ ammonia cation 2A2"D3h
184 PH3 Phosphine 1A1C3v
185 PH3+ Phosphine cation 2A1C3v
186 AsH3 Arsine 1A1C3v
187 AsH3+ Arsine cation 2A1C3v
188 AsH4+ Arsonium   
189 NH4 Ammonium radical   
190 NH4+ ammonium cation 1A1Td
191 PH4 Phosphoranyl radical   
192 PH4+ phosphonium cation   
193 O Oxygen atom 3SKh
194 O- Oxygen atom anion 2PKh
195 O+ Oxygen atom cation 4SKh
196 S Sulfur atom 3PKh
197 S Sulfur atom   
198 S- Sulfur atom anion 2PKh
199 S+ Sulfur atom cation 4SKh
200 Se Selenium atom 3PKh
201 Se- Selenium atom anion 2PKh
202 Se+ Selenium atom cation 4SKh
203 DO Hydroxyl-d 2ΠC∞v
204 OH Hydroxyl radical 2ΠC∞v
205 OH- hydroxide anion 1ΣC∞v
206 OH+ hydoxyl cation 3ΣC∞v
207 OH+ hydoxyl cation 1ΣC∞v
208 DS Mercapto-d 2ΠC∞v
209 HS Mercapto radical 2ΠC∞v
210 HS- mercapto anion 1ΣC∞v
211 HS+ sulfur monohydride cation 3ΣC∞v
212 CrH Chromium hydride 6ΣC∞v
213 CrH+ Chromium hydride cation 5ΣC∞v
214 HSe Selenium monohydride 2ΠC∞v
215 HSe- selenium monohydride anion 1ΣC∞v
216 HSe+ selenium monohydride cation 3ΣC∞v
217 HSe+ selenium monohydride cation 1ΣC∞v
218 D2O Deuterium oxide 1A1C2v
219 H2O Water 1A1C2v
220 H2O- water anion 2A1C2v
221 H2O- water anion 2A'Cs
222 H2O+ water cation 2B1C2v
223 HDO Water-d1 1A1C2v
224 D2S Hydrogen sulfide-d2 1A1C2v
225 H2S Hydrogen sulfide 1A1C2v
226 H2S- Hydrogen sulfide anion 2A'Cs
227 H2S+ Hydrogen sulfide cation 2B1C2v
228 H2Se Hydrogen selenide 1A1C2v
229 H2Se+ Hydrogen selenide cation 2B1C2v
230 H3O+ hydronium cation 1A1C3v
231 H3S+ Sulfonium cation 1A1C3v
232 H3Se+ Hydrogen Selenide, protonated 1A1C3v
233 F Fluorine atom 2PKh
234 F- Fluorine atom anion 1SKh
235 F+ Fluorine atom cation 3SKh
236 F+ Fluorine atom cation 1DKh
237 Cl Chlorine atom 2PKh
238 Cl- Chlorine atom anion 1SKh
239 Cl+ Chlorine atom cation 3PKh
240 Cl+ Chlorine atom cation 1DKh
241 Br Bromine atom 2PKh
242 Br- Bromine atom anion 1SKh
243 Br+ Bromine atom cation 3PKh
244 DF Hydrofluoric acid-d 1ΣC∞v
245 HF Hydrogen fluoride 1ΣC∞v
246 HF- hydrogen fluoride anion 2ΣC∞v
247 HF+ hydrogen fluoride cation 2ΠC∞v
248 DCl Hydrochloric acid-d 1ΣC∞v
249 HCl Hydrogen chloride 1ΣC∞v
250 HCl- hydrogen chloride anion 2ΣC∞v
251 HCl+ hydrogen chloride cation 2ΠC∞v
252 HBr hydrogen bromide 1ΣC∞v
253 HBr- hydrogen bromide anion 2ΣC∞v
254 HBr+ hydrogen bromide cation 2ΠC∞v
255 H2F+ dihydrogen fluoride cation 1A1C2v
256 H2Cl+ dihydrogen monochloride cation 1A1C2v
257 H2Br+ protonated hydrogen bromide 2A1C2v
258 Ne Neon atom 1SKh
259 Ne Neon atom   
260 Ne- Neon atom anion 2SKh
261 Ne+ Neon atom cation 2PKh
262 Ar Argon atom 1SKh
263 Ar- Argon atom anion 2SKh
264 Ar+ Argon atom cation 2PKh
265 Kr Krypton atom 1SKh
266 Kr+ Krypton cation 2PKh
267 HeLi+ Helium Lithium cation   
268 NeH neon hydrogen 2ΣC∞v
269 NeH+ neon hydrogen cation 1ΣC∞v
270 ArH+ Argon hydride cation 1ΣC∞v
271 KrH+ Protonated Krypton 1ΣC∞v
272 H2Ar H2 Ar dimer 1ΣC∞v
273 Li2 Lithium diatomic 1ΣgD∞v
274 Li2- lithium diatomic anion 2ΣuD∞h
275 Li2+ lithium diatomic cation 2ΣgD∞h
276 NaLi lithium sodium 1ΣC∞v
277 NaLi- lithium sodium anion 2ΣC∞v
278 NaLi+ lithium sodium cation 2ΣC∞v
279 Na2 Sodium diatomic 1ΣgD∞h
280 Na2- sodium diatomic anion 2ΣuD∞h
281 Na2+ sodium diatomic cation 2ΣgD∞h
282 LiBe Lithium Beryllium 2ΣC∞v
283 LiMg Lithium magnesium 2ΣC∞v
284 NaBe Sodium Beryllium 2ΣC∞v
285 NaMg Sodium Magnesium 2ΣC∞v
286 Be2 Beryllium diatomic 1ΣgD∞h
287 Be2 Beryllium diatomic 3ΠgD∞h
288 Be2- Beryllium diatomic anion 2ΠuD∞h
289 Be2+ Beryllium diatomic cation 2ΣuD∞h
290 BeMg Beryllium Magnesium 1ΣC∞v
291 Mg2 Magnesium diatomic 1ΣgD∞h
292 Mg2- magnesium diatomic anion 2ΠUD∞h
293 Mg2+ magnesium diatomic cation 2ΣuD∞h
294 LiB Lithium boride 3ΠC∞v
295 LiAl Lithium Aluminum   
296 NaAl Sodium aluminum 1ΣC∞v
297 BeB Beryllium monoboride 2ΠC∞v
298 B2 Boron diatomic 3ΣgD∞h
299 B2 Boron diatomic 1ΣgD∞h
300 B2 Boron diatomic 5ΣuD∞h
301 B2- Boron diatomic anion 4ΣgD∞h
302 B2+ Boron diatomic cation 2ΠD∞h
303 BAl Boron Aluminum 3ΣC∞v
304 Al2 Aluminum diatomic 3ΣgD∞h
305 Al2 Aluminum diatomic 1ΣgD∞h
306 Al2- aluminum diatomic anion 4ΣgD∞h
307 Al2+ aluminum diatomic cation 2ΣgD∞h
308 BGa Boron Gallium 3ΣC∞v
309 AlGa Aluminum Gallium 3ΣC∞v
310 AlGa Aluminum Gallium 1ΣC∞v
311 Ga2 Gallium diatomic 3Piu 
312 HBBH Diborane(2) 3ΣGD∞h
313 LiBH4 Lithium borohydride 1A1C3v
314 B2H4 Diborane(4) D2d 1A1D2d
315 HBHHBH Diborane(4) C2V 1A1C2v
316 B2H6 Diborane 1AgD2h
317 B2H6+ Diborane cation   
318 Al2H6 dialane 1AGD2h
319 Ga2H6 digallane 1AGD2h
320 LiC Lithium Carbide 4ΣC∞v
321 BeC Beryllium Carbide 3Σ-C∞v
322 BeC Beryllium Carbide   
323 BC boron monocarbide 4Σ-C∞v
324 BC boron monocarbide 2ΠC∞v
325 BC- boron monocarbide anion 3ΠuC∞v
326 BC- boron monocarbide anion 1Σg+C∞v
327 BC+ boron monocarbide cation 3ΣC∞v
328 BC+ boron monocarbide cation 1ΣC∞v
329 AlC Aluminum carbide 4ΣC∞v
330 BSi Boron silicide 4ΣC∞v
331 BSi Boron silicide 2ΣC∞v
332 C2 Carbon diatomic 1Σg+D∞h
333 C2 Carbon diatomic 3ΠuD∞h
334 C2- carbon diatomic anion 2ΣgD∞h
335 C2+ carbon diatomic cation 4ΣgD∞h
336 C2+ carbon diatomic cation 2ΠD∞h
337 SiC silicon monocarbide 3ΣC∞v
338 SiC silicon monocarbide 1ΣC∞v
339 SiC- silicon monocarbide anion 2ΣgC∞v
340 SiC+ silicon monocarbide cation 2ΠC∞v
341 Si2 Silicon diatomic 3ΣgD∞h
342 Si2 Silicon diatomic 1ΣgD∞h
343 Si2- silcon diatomic anion 2ΣgD∞h
344 Si2+ silcon diatomic cation 2ΠD∞h
345 GeC Germanium monocarbide 1ΣC∞v
346 GeC Germanium monocarbide   
347 SiGe Silicon Germanium   
348 Ge2 Germanium diatomic 3ΣgD∞h
349 C2H Ethynyl radical 2ΣC∞v
350 C2H- Ethynyl anion 1ΣC∞v
351 C2H+ Ethynyl cation 3ΠC∞v
352 C2H+ Ethynyl cation 1ΣC∞v
353 C2H2 Acetylene 1ΣgD∞h
354 C2H2+ acetylene cation 2ΠuD∞h
355 C2H2+ acetylene cation   
356 CCH2 vinylidene 1A1C2v
357 CCH2 vinylidene 3B2C2v
358 H2CC- vinylidene anion   
359 HCCH- acetylene anion   
360 HCCH- acetylene anion   
361 Si2H2 disilyne   
362 Si2H2 disilyne   
363 Si2H2 disilyne   
364 Si2H2 disilyne   
365 CH3Li methyl lithium 1A1C3v
366 CH2BH methyleneborane 1A1C2v
367 C2H3 vinyl 2A'Cs
368 C2H3- vinyl anion 1A'Cs
369 C2H3+ vinyl cation 1A1C2V bridging H
370 C2H3+ vinyl cation 1A1C2V HCCH2
371 C2H4 Ethylene 1AgD2h
372 C2H4- Ethylene anion 2B2gD2h
373 C2H4- Ethylene anion 2AgC2h
374 C2H4+ Ethylene cation 2B3uD2h
375 C2H4+ Ethylene cation 2B3D2
376 CH3CH methylmethylene 3A"Cs
377 CH2SiH2 silaethylene 1A1C2v
378 Si2H4 Disilene   
379 Si2H4 Disilene   
380 Si2H4 Disilene   
381 CH3BH2 methylborane 1A'Cs
382 C2H5 Ethyl radical 2A'Cs
383 C2H5- Ethyl anion 1A'Cs
384 C2H5+ Ethyl cation 1A1C2v
385 C2H6 Ethane 1A1gD3d
386 C2H6 Ethane 1A1'D3h
387 C2H6+ ethane cation 2BgC2h
388 C2H6+ ethane cation 2AgCi
389 CH3SiH3 methyl silane 1A1C3
390 Si2H6 disilane 1EuD3d
391 GeH3CH3 methyl germane 1A1C3v
392 C2H7+ Ethane, protonated 1AC2
393 LiN Lithium Nitride 3ΣC∞v
394 LiN Lithium Nitride 1ΣC∞v
395 LiN+ Lithium Nitride cation 4ΣC∞v
396 LiP Lithium monophosphide   
397 LiP Lithium monophosphide   
398 BeN Beryllium mononitride 4ΣC∞v
399 BeN Beryllium mononitride 2ΠC∞v
400 BeN- Beryllium mononitride anion 1ΣC∞v
401 BeN+ Beryllium mononitride cation 3ΣC∞v
402 BeN+ Beryllium mononitride cation 1ΣC∞v
403 MgN Magnesium Nitride   
404 MgN Magnesium Nitride   
405 BN- boron nitride anion 2ΣC∞v
406 AlN- aluminum mononitride anion 2ΣC∞v
407 AlN+ aluminum mononitride cation 2ΠC∞v
408 BP Boron monophosphide 3ΠC∞v
409 BP Boron monophosphide 1ΣC∞v
410 AlP Aluminum monophosphide 3ΣC∞v
411 AlP Aluminum monophosphide 3ΠC∞v
412 AlP Aluminum monophosphide 1ΣC∞v
413 GaN Gallium mononitride 3ΠC∞v
414 GaN Gallium mononitride 1ΣC∞v
415 GaP Gallium monophosphide 3ΣC∞v
416 GaP Gallium monophosphide 1ΣC∞v
417 GaAs Gallium arsenide 3Π 
418 GaAs Gallium arsenide 1Σ 
419 BN boron nitride 3ΠC∞v
420 BN boron nitride 1ΣC∞v
421 BN+ boron nitride cation 2ΠC∞v
422 AlN Aluminum nitride 3ΠiC∞v
423 AlN Aluminum nitride 1ΣC∞v
424 CN Cyano radical 2ΣC∞v
425 CN- cyanide anion 1ΣC∞v
426 CN+ Cyano cation 1ΣC∞v
427 CP Carbon monophosphide 2ΣC∞v
428 CP- carbon monophosphide anion 1ΣC∞v
429 CP+ carbon monophosphide cation 3ΣC∞v
430 CP+ carbon monophosphide cation 1ΣC∞v
431 SiN Silicon nitride 2ΣC∞v
432 SiN- silicon mononitride anion 1ΣC∞v
433 SiN+ silicon mononitride cation 3ΠC∞v
434 SiP Silicon monophosphide 2ΠC∞v
435 SiP- Silicon monophosphide anion 1ΣC∞v
436 SiP+ Silicon monophosphide cation 3ΣC∞v
437 SiP+ Silicon monophosphide cation 1ΣC∞v
438 N2 Nitrogen diatomic 1ΣgD∞h
439 N2 Nitrogen diatomic   
440 N2- nitrogen diatomic anion 2ΠgD∞h
441 N2+ diatomic nitrogen cation 2ΣgD∞h
442 PN Phosphorus mononitride 1ΣC∞v
443 PN- phosphorus nitride anion 2ΠC∞v
444 PN+ phosphorus nitride cation 2ΠC∞v
445 P2 Phosphorus diatomic 1ΣgD∞h
446 P2- phosphorus diatomic anion 2ΠgD∞h
447 P2+ phosphorus diatomic cation 2ΠUD∞h
448 AsN Arsenic mononitride 1ΣC∞v
449 AsP Arsenic monophosphide 1ΣC∞v
450 As2 Arsenic diatomic 1ΣgD∞h
451 HNB hydrogen nitrogen boron 2ΣC∞v
452 HNC hydrogen isocyanide 1ΣC∞v
453 HCN Hydrogen cyanide 1ΣC∞v
454 HCN- Hydrogen cyanide anion 2A'Cs
455 HCN+ hydrogen cyanide cation 2ΠC∞v
456 HNC+ hydrogen isocyanide cation   
457 HCP Phosphaethyne 1ΣC∞v
458 HCP+ Phosphaethyne cation   
459 NNH Dinitrogen monohydride 2A'Cs
460 NNH+ Dinitrogen monohydride cation 1ΣC∞v
461 HPO Hydrogen phosphorus oxide 1A'Cs
462 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
463 LiNH2 lithium amide   
464 HBNH Boranimine 1ΣC∞v
465 CNH2 Aminomethylidyne radical 2B2C2v
466 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
467 H2CN Dihydrogen cyanide radical 2B2C2v
468 H2CN+ hydrocyanonium cation 1A1C2v
469 HCNH methyleneazane 2A'CS cis
470 HCNH methyleneazane 2A'CS trans
471 HCNH+ N-protonated HCN 1ΣC∞v
472 H2NN Isodiazene   
473 N2H2 (E)-diazene 1AgC2h
474 N2H2 (Z)-Diazene 1A1C2v
475 N2H2+ trans-diazene cation 2AGC2h
476 CH2NH Methanimine 1A'Cs
477 CH2NH+ Methanimine cation   
478 CHNH2 aminomethylene   
479 CHNH2+ Aminocarbene cation   
480 CH2PH Phosphaethene 1A'Cs
481 BH2NH2 Boranamine   
482 CH2NH2+ methyleneamine cation 1A1C2v
483 N2H4 Hydrazine 1AC2
484 N2H4+ hydrazine cation 2AGC2h
485 P2H4 Diphosphine 1AC2
486 CH3NH2 methyl amine 1A'Cs
487 CH3NH2+ methyl amine cation 2A'Cs
488 CH3PH2 Methyl phosphine 1A'Cs
489 SiH3NH2 Silane, amino   
490 N2H5+ protonated hydrazine 1A'Cs
491 BH3PH3 borane phosphine   
492 BH3NH3 borane ammonia 1A1C3v
493 CH3NH3 methyl ammonium radical 2A1C3v
494 CH3NH3+ protonated methylamine 1A1C3v
495 CH3PH3+ methyl phosphine, protonated 1A1C3v
496 NH3NH3 Ammonia Dimer 1AgC2h
497 NH3NH3 Ammonia Dimer 1A'Cs
498 N2H7+ ammonia ammonium dimer   
499 LiO lithium oxide 2ΣC∞v
500 LiO- lithium oxide anion 1ΣC∞v
501 LiO- lithium oxide anion 3ΣC∞v
502 LiO+ lithium oxide cation 3ΣC∞v
503 LiO+ lithium oxide cation 1ΣC∞v
504 LiS Lithium monosulfide 2ΠC∞v
505 LiS+ Lithium sulfide cation 3ΣC∞v
506 NaO sodium monoxide 2ΣC∞v
507 NaO- sodium oxide anion 1ΣC∞v
508 NaO+ sodium oxide cation 3ΣC∞v
509 NaS Sodium sulfide 2ΠC∞v
510 LiSe Lithium monoselenide   
511 BeO beryllium oxide 1ΣC∞v
512 BeO- Beryllium monoxide anion 2ΣC∞v
513 BeO+ Beryllium monoxide cation 2ΠC∞v
514 BeS beryllium sulfide 1ΣC∞v
515 MgO magnesium oxide 1Σ+C∞v
516 MgO- magnesium oxide anion 2ΣC∞v
517 MgO+ magnesium oxide cation 2ΠC∞v
518 MgS magnesium sulfide 1ΣC∞v
519 MgS- magnesium sulfide anion 2ΣC∞v
520 MgS+ magnesium sulfide cation 2ΠC∞v
521 ZnS Zinc sulfide 1Σ+C∞v
522 BeS- Beryllium monosulfide anion 2ΣC∞v
523 BeS+ Beryllium monosulfide cation 2ΠC∞v
524 BO boron monoxide 2ΣC∞v
525 BO- boron monoxide anion 1ΣC∞v
526 AlO Aluminum monoxide 2ΣC∞v
527 AlO- Aluminum monoxide anion 1ΣC∞v
528 AlO+ aluminum monoxide cation 1ΣC∞v
529 BS boron sulfide 2ΣC∞v
530 BS- boron monosulfide anion 1ΣC∞v
531 BS+ boron monosulfide cation 1ΣC∞v
532 AlS Aluminum sulfide 2ΣC∞v
533 AlS- aluminum monosulfide anion 1ΣC∞v
534 AlS+ aluminum monosulfide cation 1ΣC∞v
535 ScO Scandium monoxide 2ΣC∞v
536 GaO Gallium monoxide 2ΣC∞v
537 GaS Gallium monosulfide   
538 BO+ boron monoxide cation 1ΣC∞v
539 CO Carbon monoxide 1ΣC∞v
540 CO Carbon monoxide 3ΠC∞v
541 CO- carbon monoxide anion 2ΠC∞v
542 CO+ carbon monoxide cation 2ΣC∞v
543 CS carbon monosulfide 1ΣC∞v
544 CS- carbon monosulfide anion 2ΠC∞v
545 CS+ carbon monosulfide cation 2ΣC∞v
546 SiO Silicon monoxide 1ΣC∞v
547 SiO- silicon monoxide anion 2ΠC∞v
548 SiO+ silicon monoxide cation 2ΣC∞v
549 SiS silicon monosulfide 1ΣC∞v
550 SiS- silicon monosulfide anion 2ΠC∞v
551 SiS+ silicon monosulfide cation 2ΣC∞v
552 TiO Titanium monoxide 3ΔC∞v
553 CSe Carbon monoselenide 1ΣC∞v
554 CSe- Carbon monoselenide anion 2ΠC∞v
555 CSe+ Carbon monoselenide cation 2ΣC∞v
556 GeO Germanium monoxide 1ΣC∞v
557 GeO+ Germanium monoxide cation 2ΣC∞v
558 GeS Germanium monosulfide 1ΣC∞v
559 SiSe Silicon Monoselenide   
560 SiSe+ Silicon Monoselenide cation   
561 GeSe Germanium monoselenide   
562 NO Nitric oxide 2ΠC∞v
563 NO- nitric oxide anion 3ΣC∞v
564 NO- nitric oxide anion 1ΔC∞v
565 NO+ nitric oxide cation 1ΣC∞v
566 NS Mononitrogen monosulfide 2ΠC∞v
567 NS- nitrogen sulfide anion 3ΣC∞v
568 NS- nitrogen sulfide anion 1ΣC∞v
569 NS+ nitrogen sulfide cation 1ΣC∞v
570 PO Phosphorus monoxide 2ΠC∞v
571 PO- phosphorus monoxide anion 3ΣC∞v
572 PO+ phosphorus monoxide cation 1ΣC∞v
573 PS phosphorus sulfide 2ΣC∞v
574 PS- phosphorus monosulfide anion 3ΣC∞v
575 PS- phosphorus monosulfide anion 1ΣC∞v
576 PS+ phosphorus monosulfide cation 1ΣC∞v
577 VO Vanadium monoxide 4Σ- 
578 AsO Arsenic monoxide 2ΠC∞v
579 NSe Nitrogen monoselenide 2ΠC∞v
580 AsS Arsenic monosulfide 2ΠC∞v
581 PSe Phosphorus monoselenide 2ΠC∞v
582 AsSe Arsenic monoselenide 2ΠC∞v
583 O2 Oxygen diatomic 3ΣgD∞h
584 O2 Oxygen diatomic 1ΔgD∞h
585 O2- oxygen diatomic anion 2ΠD∞h
586 O2-- dioxygen dianion   
587 O2+ diatomic oxygen cation 2ΠgD∞h
588 SO Sulfur monoxide 3ΣC∞v
589 SO Sulfur monoxide 1ΣC∞v
590 SO- sulfur monoxide anion 2ΠC∞v
591 SO+ sulfur monoxide cation 2ΠC∞v
592 S2 Sulfur diatomic 3ΣgD∞h
593 S2 Sulfur diatomic 1ΣD∞h
594 S2- sulfur diatomic anion 2ΠD∞h
595 S2+ sulfur diatomic cation 2ΠD∞h
596 SeO Selenium monoxide 3ΣC∞v
597 SeO Selenium monoxide 1?C∞v
598 SeO- selenium monoxide anion 2ΠC∞v
599 SeO+ selenium monoxide cation 2ΠC∞v
600 SeS Selenium monosulfide 3ΣC∞v
601 SeS- selenium monosulfide anion 2ΠC∞v
602 SeS+ selenium monosulfide cation 2ΠC∞v
603 Se2 Selenium diatomic 3ΣgD∞h
604 Se2 Selenium diatomic 1Σg+D∞h
605 Se2- selenium diatomic anion 2ΠD∞h
606 Se2+ selenium diatomic cation 2ΠgD∞h
607 LiOH lithium hydroxide 1ΣC∞v
608 BeOH beryllium monohydroxide 2A'Cs
609 BeOH beryllium monohydroxide 2ΣC∞v
610 HBO Boron hydride oxide 1ΣC∞v
611 HBS hydrogen boron sulfide 1ΣC∞v
612 COH Hydroxymethylidyne   
613 COH+ Carbon Monoxide, protonated 1ΣC∞v
614 HCO Formyl radical 2A'Cs
615 HCO- formyl anion 1A'Cs
616 HCO+ Formyl cation 1ΣC∞v
617 HCS Thioformyl radical 2A'Cs
618 HCS- Thioformyl anion 1A'Cs
619 HCS+ Thioformyl cation 1ΣC∞v
620 HNO Nitrosyl hydride 1A'Cs
621 HNO- Nitrosyl hydride anion 2A"Cs
622 HNO+ Nitrosyl hydride cation 2A'Cs
623 NOH Hydroxyimidogen 3A"Cs
624 NOH+ O-protonated nitric oxide 2A'Cs
625 HNS Sulfur imide 1A'Cs
626 HNS- Sulfur imide anion 2ACs
627 HO2 Hydroperoxy radical 2A"Cs
628 HO2- Hydroperoxy anion 1A'Cs
629 HO2+ Hydroperoxy cation 3A"Cs
630 HO2+ Hydroperoxy cation 1A'Cs
631 HSO+ Sulfur Monoxide, S-protonated   
632 SOH Sulfur Hydroxide   
633 SOH+ Sulfur Monoxide, protonated   
634 HS2 Thiosulfeno radical 2A"Cs
635 H2CO Formaldehyde 1A1C2v
636 H2CO- formaldehyde anion 2A'Cs
637 H2CO- formaldehyde anion   
638 H2CO+ formaldehyde cation 2B2C2v
639 HOCH hydroxycarbene 1A'CS trans
640 HOCH hydroxycarbene 1A'CS cis
641 H2CS Thioformaldehyde 1A1C2v
642 H2CS- thioformaldehyde anion   
643 H2CS- thioformaldehyde anion   
644 H2CS+ thioformaldehyde cation 2B2C2v
645 H2CSe Selenoformaldehyde   
646 H2NO nitroxide 2B1C2v
647 H2NO nitroxide 2A'Cs
648 H2O2 Hydrogen peroxide 1AC2
649 H2O2 Hydrogen peroxide 1AgC2h
650 H2O2+ Hydrogen peroxide cation 2BgC2h
651 H2O2+ Hydrogen peroxide cation 2A1C2v
652 H2OO water oxide   
653 HOSH hydrogen thioperoxide   
654 H2S2 Disulfane 1AC2
655 H2S2+ hydrogen disulfide cation 2BgC2h
656 H2Se2 hydrogen diselenide   
657 CH2OH Hydroxymethyl radical 2AC1
658 CH2OH+ hydroxymethyl cation 1A'Cs
659 CH3O Methoxy radical 2A'C1
660 CH3O- methoxy anion 1A1C3v
661 CH3O+ Methoxy cation 3A1C3v
662 CH3S thiomethoxy 2A'C3v
663 H2CSH+ Thioformaldehyde, protonated 1A'Cs
664 NH2OH hydroxylamine 1A'Cs
665 NH2OH+ Hydroxylamine cation   
666 NH3O Ammonia Oxide 1A1C3v
667 H2POH Phosphinous acid 1A1'CS trans
668 H2POH Phosphinous acid 1A1'CS cis
669 H3PO Phosphine oxide 1A1C3v
670 NH2SH Thiohydroxylamine   
671 NH2SH Thiohydroxylamine   
672 NH3S sulfidoazane   
673 H3O2+ hydrogen peroxide, protonated 1A'Cs
674 CH3OH Methyl alcohol 1A'Cs
675 CH3OH- Methyl alcohol anion 2A'Cs
676 CH3OH- Methyl alcohol anion 2A'CS eclipsed
677 CH3OH+ Methyl alcohol cation 2A"Cs
678 CH3OH+ Methyl alcohol cation 2AC1
679 CH3SH Methanethiol 1A'Cs
680 CH3SH+ Methanethiol cation 2A"Cs
681 SiH3OH silanol   
682 CH3SeH Methane selenol 1A'Cs
683 NH2OH2+ protonated hydroxylamine   
684 NH3OH+ N-protonated hydroxylamine   
685 H2OH2O water dimer 1A'Cs
686 CH3OH2+ Methanol, protonated 1A'Cs
687 CH3SH2+ protonated methylsulfide 1A'Cs
688 H5O2+ Dihydroxonium ion 1AC2
689 LiF lithium fluoride 1ΣC∞v
690 LiCl lithium chloride 1ΣC∞v
691 LiCl- lithium chloride anion 2ΣC∞v
692 LiCl+ lithium chloride cation 2ΠC∞v
693 NaF sodium fluoride 1ΣC∞v
694 NaF- sodium fluoride anion 2ΣC∞v
695 NaF+ sodium fluoride cation 2ΣC∞v
696 NaCl Sodium Chloride 1ΣC∞v
697 NaCl- sodium chloride anion 2ΣC∞v
698 NaCl+ sodium chloride cation 2ΠC∞v
699 LiBr Lithium Bromide 1ΣC∞v
700 LiBr- lithium bromide anion 2ΣC∞v
701 LiBr+ lithium bromide cation 2ΠC∞v
702 NaBr Sodium Bromide 1ΣC∞v
703 NaBr- sodium bromide anion 2ΣC∞v
704 NaBr+ sodium bromide cation 2ΠC∞v
705 LiF- lithium fluoride anion 2ΣC∞v
706 LiF+ lithium fluoride cation 2ΠC∞v
707 BeF Beryllium monofluoride 2ΣC∞v
708 BeF- Beryllium monofluoride anion 1ΣC∞v
709 BeF+ Beryllium monofluoride cation 1ΣC∞v
710 BeCl beryllium monochloride 2ΣC∞v
711 MgF Magnesium monofluoride 2ΣC∞v
712 MgF- magnesium fluoride anion 1ΣC∞v
713 MgF+ magnesium fluoride cation 1ΣC∞v
714 MgCl magnesium monochloride 2ΣC∞v
715 MgCl- magnesium monochloride anion 1ΣC∞v
716 MgCl+ magnesium monochloride cation 1ΣC∞v
717 TiCl Titanium Monochloride 4ΣC∞v
718 ZnF Zinc monofluoride 2ΣC∞v
719 BeCl- beryllium monochloride anion 1ΣC∞v
720 BeCl+ beryllium monochloride cation 1ΣC∞v
721 BF Boron monofluoride 1ΣC∞v
722 BF- Boron monofluoride anion 2ΠC∞v
723 BF+ Boron monofluoride cation 2ΣC∞v
724 AlF Aluminum monofluoride 1Σ+C∞v
725 AlF- Aluminum monofluoride anion 2ΠC∞v
726 AlF+ Aluminum monofluoride cation 2ΣC∞v
727 BCl boron monochloride 1ΣC∞v
728 BCl- boron monochloride anion 2ΠC∞v
729 BCl+ boron monochloride cation 2ΣC∞v
730 AlCl Aluminum monochloride 1ΣC∞v
731 AlCl- aluminum monochloride anion 2ΠC∞v
732 AlCl+ aluminum monochloride cation 2ΣC∞v
733 ScF Scandium monofluoride 1ΣC∞v
734 BBr Boron monobromide 1ΣC∞v
735 GaF Gallium monofluoride 1ΣC∞v
736 GaF+ Gallium monofluoride cation 2ΣC∞v
737 AlBr Aluminum monobromide   
738 GaCl Gallium monochloride 1ΣGC∞v
739 GaCl+ Gallium monochloride cation 2ΣC∞v
740 GaBr Gallium monobromide   
741 CF Fluoromethylidyne 2ΠC∞v
742 CF- carbon monofluoride anion 3ΣC∞v
743 CF- carbon monofluoride anion 1ΣC∞v
744 CF+ carbon monofluoride cation 1ΣC∞v
745 CCl carbon monochloride 2ΠC∞v
746 CCl- carbon monochloride anion 3ΣC∞v
747 CCl+ carbon monochloride cation 1ΣC∞v
748 SiF silicon monofluoride 2ΠC∞v
749 SiF- silicon monofluoride anion 3ΣC∞v
750 SiF+ silicon monofluoride cation 1ΣC∞v
751 SiCl Clorosilylidyne 2ΠC∞v
752 SiCl- silicon monochloride anion 3ΣC∞v
753 SiCl+ silicon monochloride cation 1ΣC∞v
754 CBr Carbon monobromide 2ΠC∞v
755 GeF Germanium monofluoride 2ΠC∞v
756 GeF+ Germanium monofluoride cation 1ΣC∞v
757 GeCl Germanium monochloride 2ΠC∞v
758 GeCl+ Germanium monochloride cation   
759 SiBr Silicon monobromide 2ΠC∞v
760 SiBr+ Silicon monobromide cation   
761 NF nitrogen fluoride 3ΣC∞v
762 NF nitrogen fluoride 1ΣC∞v
763 NF- nitrogen monofluorine anion 2ΠC∞v
764 NF+ nitrogen monofluoirde cation 2ΠC∞v
765 NCl nitrogen monochloride 3ΣC∞v
766 NCl nitrogen monochloride 1ΣC∞v
767 NCl- nitrogen monochloride anion 2ΠC∞v
768 NCl+ nitrogen monochloride cation 2ΠC∞v
769 PF phosphorus monofluoride 3ΣC∞v
770 PF phosphorus monofluoride 1ΔC∞v
771 PF- phosphorus monofluoride anion 2ΠC∞v
772 PF+ phosphorus monofluoride cation 2ΠC∞v
773 PCl phosphorus chloride 3ΣC∞v
774 PCl phosphorus chloride 1ΣC∞v
775 PCl- phosphorus monochloride anion 2ΠC∞v
776 PCl+ phosphorus monochloride cation 2ΠC∞v
777 AsF Arsenic monofluoride 3ΣC∞v
778 AsF Arsenic monofluoride 1ΔC∞v
779 NBr nitrogen monobromide 3Σ-C∞v
780 AsCl Arsenic monochloride 3ΣC∞v
781 PBr Phosphorus monobromide   
782 FO Oxygen monofluoride 2ΠC∞v
783 FO- flourine oxide anion 1ΣC∞v
784 FO+ fluorine monoxide cation 3ΣC∞v
785 ClO Monochlorine monoxide 2ΠC∞v
786 ClO- chlorine monoxide anion 1ΣC∞v
787 ClO+ chlorine monoxide cation 3ΣC∞v
788 ClO+ chlorine monoxide cation 1ΣC∞v
789 SF Monosulfur monofluoride 2ΠC∞v
790 SF- sulfur monofluoride anion 1ΣC∞v
791 SF+ sulfur monofluoride cation 3ΣC∞v
792 SF+ sulfur monofluoride cation 1ΣC∞v
793 SCl sulfur monochloride 2ΠC∞v
794 SCl- sulfur monochloride anion 1ΣC∞v
795 SCl+ sulfur monochloride cation 3ΣgC∞v
796 SCl+ sulfur monochloride cation 1ΣC∞v
797 BrO Bromine monoxide 2ΠC∞v
798 BrO- Bromine monoxide anion 1ΣC∞v
799 BrO+ Bromine monoxide cation   
800 SeF Selenium monofluoride 2ΠC∞v
801 SBr Sulfur monobromide radical   
802 SBr+ Sulfur monobromide cation   
803 SeCl Selenium monochloride 2ΠC∞v
804 SeBr Selenium monobromide   
805 BrCl Bromine monochloride 1ΣC∞v
806 F2 Fluorine diatomic 1ΣgD∞h
807 F2- flourine diatomic anion 2ΣuD∞h
808 F2+ flourine diatomic cation 2ΠgD∞h
809 ClF Chlorine monofluoride 1Σ+C∞v
810 ClF- clorine monofluoride anion 2ΣC∞v
811 ClF+ clorine monofluoride cation 2ΠC∞v
812 Cl2 Chlorine diatomic 1ΣgD∞h
813 Cl2- chlorine diatomic anion 2ΣuD∞h
814 Cl2+ chlorine diatomic cation 2ΠgD∞h
815 BrF Bromine monofluoride 1ΣC∞v
816 BrF- bromine fluoride anion 2ΣC∞v
817 BrF+ bromine fluoride cation 2ΠC∞v
818 BrCl- bromine chloride anion 2ΣC∞v
819 BrCl+ bromine chloride cation 2ΠC∞v
820 Br2 Bromine diatomic 1ΣgD∞h
821 Br2- bromine diatomic anion 2ΣuD∞h
822 Br2+ bromine diatomic cation 2ΠgD∞h
823 HCF Fluoromethylene 1A'Cs
824 HCF Fluoromethylene 3A"Cs
825 HCCl Chloromethylene 1A'Cs
826 HCCl Chloromethylene 3A"Cs
827 HSiF fluorosilylene   
828 HSiCl Chlorosilylene   
829 HSiBr monobromosilylene   
830 CHBr bromomethylene 1A'Cs
831 CHBr bromomethylene 3A"Cs
832 HOF Hypofluorous acid 1A'Cs
833 DOCl Hypochlorous acid-d 1A'Cs
834 HOCl hypochlorous acid 1A'Cs
835 HOCl+ hypochlorous acid cation   
836 HOBr Hypobromous acid 1A'Cs
837 HOBr+ Hypobromous acid cation 2A"Cs
838 F2H+ Fluorine, protonated 1A'Cs
839 FHF- Hydrogen difluoride anion 1ΣgD∞h
840 ClFH+ Chlorine fluoride, F-protonated   
841 FClH+ Chlorine fluoride, Cl-protonated   
842 Cl2H+ Chlorine, protonated 1A'Cs
843 CH2Br bromomethyl radical 2A'Cs
844 CH2Br bromomethyl radical   
845 CH2F fluoromethyl radical 2ACs
846 CH2F+ fluoromethyl cation   
847 CH2Cl+ chloromethyl cation   
848 CH2Cl chloromethyl radical 2A'Cs
849 CH2Cl chloromethyl radical 2B1C2v
850 NH2F monofluoroamine 1A'Cs
851 NH2Cl chloramine 1A'Cs
852 CH3F+ methyl fluoride cation   
853 CD3F methylfluoride-d3 1A1C3v
854 CH3F Methyl fluoride 1A1C3v
855 CD3Cl methyl chloride d3 1A1C3v
856 CH3Cl Methyl chloride 1A1C3v
857 CH3Cl+ Methyl chloride cation   
858 SiH3F monofluorosilane 1A1C3v
859 SiH3Cl chlorosilane 1A1C1
860 CH3Br methyl bromide 1A1C3v
861 GeH3F monofluorogermane   
862 GeH3Cl monochlorogermane   
863 SiH3Br bromosilane 1A1C3v
864 NH3Cl+ protonated monochloroammonia   
865 CH3ClH+ methyl chloride, protonated   
866 NH4Cl Ammonium chloride   
867 LiNe+ Lithium Neon cation   
868 Ne2 Neon diatomic 1ΣgD∞h
869 Ne2+ Neon diatomic cation 2ΣuD∞h
870 Ar2 Argon diatomic 1SgD∞h
871 Ar2+ Argon diatomic cation 2ΣuD∞h
872 Li3 Lithium trimer 2B2C2v
873 Li3+ Lithium trimer cation 1A1'D3h
874 C3 carbon trimer 1ΣgD∞h
875 C3 carbon trimer 1A1C2v
876 C3+ carbon trimer cation 2ΣuD∞h
877 SiC2 Silicon dicarbide   
878 C3H3 cyclopropenyl radical 2A'Cs
879 C3H3 Propargyl radical 2B1Cs
880 C3H3- Propargyl anion 1A'Cs
881 C3H3+ cyclopropenyl cation 1A1D3h
882 C3H3+ Propargyl cation 1A1C2v
883 C3H4 cyclopropene 1A1C2v
884 CH2CCH2 allene 1A1D2d
885 CH3CCH propyne 1A'C3v
886 C3H5 Allyl radical 2A2C2v
887 C3H5+ Allyl cation 1A1C2v
888 CH3CHCH 1-propenyl radical 2A'Cs
889 C3H6 Cyclopropane 1A1'D3h
890 CH2CHCH3 Propene 1A'Cs
891 C3H7 n-Propyl radical 2A"C1
892 C3H7+ cyclopropane, protonated   
893 CH3CHCH3 Isopropyl radical 2AC2
894 CH3CHCH3+ Isopropyl cation 1AC2
895 C3H8 Propane 1A1C2v
896 SiH2(CH3)2 dimethylsilane 1A1C2v
897 Si3H8 trisilane   
898 LiCN lithium cyanide 1ΣC*V LiCN
899 LiCN lithium cyanide 1A'Cs
900 LiCN lithium cyanide 1ΣC*V LiNC
901 NaCN Sodium Cyanide 1ΣC∞v
902 NaCN Sodium Cyanide 1ACs
903 NaCN Sodium Cyanide 1ΣC∞v
904 ZnCN Zinc monocyanide 2ΣC∞v
905 ZnNC Zinc isocyanide 2ΣC∞v
906 AlCN Aluminum monocyanide   
907 AlNC Aluminum isocyanide   
908 CN2 3H-Diazirin-3-ylidene 1A1C2v
909 CNN Diazocarbene   
910 NCN Cyanoimidogen 3ΣgD∞h
911 NCN Cyanoimidogen 1ΣgD∞h
912 N3 azide radical 2ΠgD∞h
913 N3- azide anion 1ΣGD∞h
914 N3+ azide cation 3ΣgD∞h
915 N3+ azide cation 3ΣC∞v
916 HCCN cyanomethylene 3A"Cs
917 HCCN cyanomethylene 3ΣC∞v
918 HCCN cyanomethylene   
919 HN3 hydrogen azide 1A'Cs
920 HN3+ Hydrazoic acid cation   
921 HNCNH diiminomethane 1AC2
922 CH2NN diazomethane 1A1C2v
923 NH2CN cyanamide 1A'Cs
924 NH2CN cyanamide 1A1C2v
925 HNNNH+ 1,2-Triazadienium   
926 NH2NN+ hydrazoic acid, protonated   
927 CH3CN Acetonitrile 1A1C3v
928 CH3CN- acetonitrile anion 2EC3v
929 CH3CN- acetonitrile anion 2A'Cs
930 CH3CN+ Acetonitrile cation 2EC3v
931 CH3CN+ Acetonitrile cation 2A"Cs
932 CH3NC methyl isocyanide 1A1C3v
933 CHNCH2 2H-Azirine   
934 CHNHCH 1H-Azirine   
935 H2CCNH Ethenimine   
936 H2CNCH methyleneaminomethylene   
937 HCCNH2 Ethynamine   
938 HCNCH2+ 2H-Azirine cation   
939 HNCNH2+ diiminomethane, protonated 1A'Cs
940 NCNH3+ Cyanamide, protonated 1A1C3v
941 NH2CNH+ cyanamide, cn protonated   
942 NH3CN+ cyanamide, amine protonated   
943 CH2CHNH vinylazine 2A"CS cis
944 CH2CHNH vinylazine 2A"CS trans
945 CH3CHN methylmethaniminyl radical 2A'Cs
946 NHCHNH2 aminomethanimine 1AC1
947 C2H5N Aziridine 1A'C1
948 CH2CHNH2 aminoethene 1AC1
949 CH2NCH3 N-methylmethanimine 1A'Cs
950 CH3CHNH ethanimine 1A'CS NH up
951 CH3CHNH ethanimine 1A'CS NH down
952 C2H5NH+ Protonated Aziridine 1A1C2v
953 C2H6N+ aziridine, protonated 1A1C2v
954 NH2CH2NH2 diaminomethane 1A1C2v
955 CH3CH2NH2 Ethylamine 1A'Cs
956 CH3CH2NH2 Ethylamine   
957 CH3NHCH3 Dimethylamine 1A'Cs
958 CH3PHCH3 dimethylphosphine 1A'Cs
959 (CH3)2NH2+ dimethylammonium cation 1A1C2v
960 CH3CH2NH3+ ethylamine, protonated 1A'Cs
961 Li2O dilithium oxide 1ΣgD∞h
962 Li2O+ dilithium oxide cation 2ΠD∞h
963 Li2S dilithium sulfide 1ΣGD∞h
964 Li2S dilithium sulfide 1A1C2v
965 Na2O disodium monoxide 1ΣgLinear
966 Na2O disodium monoxide 1A1C2v
967 Na2S Sodium sulfide   
968 Na2S Sodium sulfide   
969 LiO2 Lithium dioxide   
970 NaO2 Sodium superoxide   
971 CCO Dicarbon monoxide 3ΣC∞v
972 CCO Dicarbon monoxide 1ΠC∞v
973 CNO- fulminate 1ΣC∞v
974 NCO isocyanato radical 2ΠC∞v
975 NCO- cyanate 1ΣC∞v
976 SCN thiocyanato radical 2ΠC∞v
977 SCN- thiocyanide anion 1ΣC∞v
978 BO2 Boron dioxide 2A'D∞h
979 BO2- Boron dioxide anion 1ΣgD∞h
980 BO2+ Boron dioxide cation 3ΣgD∞h
981 N2O Nitrous oxide 1ΣC∞v
982 N2O- Nitrous oxide anion 2A'Cs
983 N2O+ Nitrous oxide cation 2ΠC∞v
984 NNS Nitrogen sulfide 1ΣC∞v
985 PPO Phosphorus oxide phosphide 1ΣC∞v
986 CO2 Carbon dioxide 1ΣgD∞h
987 CO2- Carbon dioxide anion 2A1C2v
988 CO2+ Carbon dioxide cation 2ΠgD∞h
989 CO2+ Carbon dioxide cation 2ΠC∞v
990 OCS Carbonyl sulfide 1ΣC∞v
991 OCS+ Carbonyl sulfide cation 2ΠC∞v
992 SiO2 silicon dioxide 1ΣgD∞h
993 CS2 Carbon disulfide 1ΣgD∞h
994 CS2- Carbon disulfide anion 2A1C2v
995 CS2+ Carbon disulfide cation 2ΠD∞h
996 TiO2 Titanium dioxide 1A1C2v
997 SiS2 Silicon disulfide 1ΣGD∞h
998 GeO2 Germanium dioxide 1ΣgD∞h
999 OCSe Carbonyl selenide 1ΣC∞v
1000 SCSe Carbon sulfide selenide   
1001 GeS2 Germanium disulfide 1ΣGD∞h
1002 CSe2 Carbon diselenide 1A1D∞h
1003 NO2 Nitrogen dioxide 2A1C2v
1004 NO2- Nitrogen dioxide anion 1A1C2v
1005 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1006 NSO sulfinyl amidogen   
1007 PO2 Phosphorus dioxide 2A1C2v
1008 PO2- Phosphorus dioxide anion 1A1C2v
1009 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1010 SNO Nitrogen oxide sulfide   
1011 AsO2 Aresenic dioxide 2A1C2v
1012 O3 Ozone 1A1Cs
1013 O3- Ozone anion 2B1C2v
1014 O3+ Ozone cation 2A1C2v
1015 SO2 Sulfur dioxide 1A1C2v
1016 SO2- Sulfur dioxide anion 2B1C2v
1017 SO2+ Sulfur dioxide cation 2A1C2v
1018 SSO Disulfur monoxide 1A'Cs
1019 S3 Sulfur trimer 1A1C2v
1020 S3 Sulfur trimer   
1021 S3- Sulfur trimer anion 2B1C2v
1022 S3+ Sulfur trimer cation 2B2C2v
1023 SeO2 Selenium dioxide 1A1C2v
1024 SeO2+ Selenium dioxide cation 2A1C2v
1025 HCCO ketenyl radical 2ΠC∞v
1026 HCCO ketenyl radical 2A"Cs
1027 HCNO fulminic acid 1ΣC∞v
1028 HCNO fulminic acid 1A'Cs
1029 HNCO Isocyanic acid 1A'Cs
1030 HOCN cyanic acid 1A'Cs
1031 HNCS Isothiocyanic acid   
1032 HSCN thiocyanic acid 1A'Cs
1033 HCO2- formate anion 1A1C2v
1034 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1035 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1036 HCOO formate neutral radical 2A'Cs
1037 HOCO Hydrocarboxyl radical 1A'cis
1038 HOCO Hydrocarboxyl radical 1A'trans
1039 HOCO+ Hydrocarboxyl cation 1A'Cs
1040 HNO2 Nitrous acid 1A'Cs
1041 HNO2+ nitrous acid cation 2A'Cs
1042 O3H+ protonated ozone 1A'Cs
1043 O3H+ protonated ozone   
1044 SO2H+ protonated sulfur dioxide 1A'Cs
1045 C2H2O Oxirene 1A1C2v
1046 CH2CO Ketene 1A1C2v
1047 CH2CO+ Ketene cation 2B1C2v
1048 HCCOH ethynol 1A'Cs
1049 CH2CS Thioketene   
1050 Be(OH)2 Beryllium hydroxide   
1051 Mg(OH)2 Magnesium dihydroxide 1AC2
1052 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1053 NH2NO Nitrosamide 1AC1
1054 CH2O2 Dioxirane 1A1C2v
1055 H2COO Dioxymethyl radical 2A'Cs
1056 H2COO+ dioxymethyl cation 2A'Cs
1057 HCOOH Formic acid 1A'Cs
1058 HCOOH Formic acid   
1059 H2O3 Hydrogen trioxide 1AC2
1060 HSSSH trisulfane 1AC2
1061 HSSSH trisulfane 1A'Cs
1062 NaOCH3 Sodium methoxide 1A1C3v
1063 CH2BOH hydroxy(methylene)borane 1A'Cs
1064 BH3CO Borane carbonyl 1A1C3v
1065 CH3BO Borane, methyloxo- 1A1C3v
1066 CH2COH+ ketene, protonated   
1067 CH3CO Acetyl radical 2A'Cs
1068 CH3CO+ acetyl cation 1A1C3v
1069 CH2NOH formaldoxime 1A'Cs
1070 CH3NO nitrosomethane 1A'Cs
1071 CHONH2 formamide 1A'Planar
1072 CHONH2 formamide 1ANon-Planar
1073 CNOH3 1,2-oxaziridine 1AC1
1074 HOCHNH hydroxymethylimine 1A'CS H all up
1075 HOCHNH hydroxymethylimine 1A'CS OH down
1076 HOCHNH hydroxymethylimine 1A'CS CH up
1077 CHSNH2 thioformamide   
1078 NHCHSH Methanimidothioic acid   
1079 CH2OOH CH2OOH radical 2AC1
1080 CH3OO methylperoxy radical 2A"Cs
1081 CH3OO- methylperoxy anion 1A'Cs
1082 CH3OO+ methylperoxy cation 1A'Cs
1083 C2H4O Ethylene oxide 1A1C2v
1084 C2H4O+ ethylene oxide cation   
1085 CH2CHOH ethenol 1A'Cs
1086 CH3CHO Acetaldehyde 1A'Cs
1087 CH3CHO+ acetaldehyde cation   
1088 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1089 C2H4S Thiirane 1A1C2v
1090 CH2CHSH Ethenethiol   
1091 CH3CHS Thioacetaldehyde 1A'C1
1092 H2CONH2+ protonated formamide 1A'Cs
1093 NH2CHOH+ Formamide, O-protonated   
1094 CH2(OH)2 methanediol 1AC2
1095 CH3OOH Methyl peroxide 1AC1
1096 CH3SSH Hydrogen methyl disulfide   
1097 HSCH2SH Methanedithiol   
1098 C2H4OH+ ethylene oxide, protonated 1A'Cs
1099 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1100 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1101 CH3CH2O Ethoxy radical 2A'Cs
1102 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1103 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1104 CH3OCH2 methoxymethyl radical 2AC1
1105 NH2CH2OH aminomethanol   
1106 CH3CH2OH Ethanol 1A'Cs
1107 CH3OCH3 Dimethyl ether 1A1C2v
1108 CH3CH2SH ethanethiol 1A'Cs
1109 CH3CH2SH ethanethiol 1AC1
1110 CH3SCH3 Dimethyl sulfide 1A1C2v
1111 CH3SCH3+ dimethyl sulfide cation   
1112 CH3SeCH3 dimethylselenide 1A1C2v
1113 CuF2 Copper difluoride 2ΠgD∞h
1114 CNF iso cyanogen fluoride 1ΣC∞v
1115 FCN Cyanogen fluoride 1ΣC∞v
1116 ClCN chlorocyanogen 1ΣC∞v
1117 BrCN Cyanogen bromide 1ΣC∞v
1118 FBO Boron monofluoride monoxide   
1119 BeF2 Beryllium fluoride 1ΣgD∞h
1120 MgF2 Magnesium fluoride 1ΣgD∞h
1121 BeCl2 Beryllium chloride 1ΣgD∞h
1122 BeBr2 Beryllium bromide   
1123 FCO Carbonyl fluoride 2A'Cs
1124 FCO+ Carbonyl fluoride cation 1ΣC∞v
1125 ClCO carbonyl monochloride 2A'Cs
1126 BF2 Boron difluoride radical 2A1C2v
1127 FNO Nitrosyl fluoride 1A'Cs
1128 ClNO Nitrosyl chloride 1A'Cs
1129 FNS Thionitrosyl fluoride 1A'Cs
1130 FSN Thiazyl fluoride 1A'Cs
1131 OPCl Phosphorus oxychloride   
1132 BrNO Nitrosyl bromide 1A'Cs
1133 CF2 Difluoromethylene 1A1D∞h
1134 CF2 Difluoromethylene 3B1C2v
1135 CF2- Difluoromethylene anion 2B1C2v
1136 CF2+ Difluoromethylene cation 2A1C2v
1137 CFCl chlorofluoromethylene 1A'Cs
1138 SiF2 Silicon difluoride 1A1C2v
1139 SiF2 Silicon difluoride 3B1C2v
1140 SiF2+ Silicon difluoride cation 2A1C2v
1141 CCl2 dichloromethylene 1A1C2v
1142 CCl2- dichloromethylene anion 2B1C2v
1143 CCl2+ dichloromethylene cation 2A1C2v
1144 SiCl2 Dichlorosilylene 1A1C2v
1145 GeF2 Germanium difluoride 1A1C2v
1146 GeCl2 Germanium dichloride 1A1C2v
1147 CBr2 dibromomethylene 1A1C2v
1148 CBr2 dibromomethylene 3B1C2v
1149 FOO+ Fluorine dioxide cation   
1150 ClOO chloroperoxy radical 2A"Cs
1151 ClOO+ chloroperoxy cation 1A'Cs
1152 OClO Chlorine dioxide 2B1D∞h
1153 OClO- Chlorine dioxide anion 1A'Cs
1154 OClO+ Chlorine dioxide cation 1A1C2v
1155 ClSO Sulfur chloride oxide 2A"Cs
1156 ClS2 Sulfur chloride 2A"Cs
1157 BrOO Bromine dioxide   
1158 OBrO Bromine dioxide radical 2B1C2v
1159 NF2 Difluoroamino radical 2B1C2v
1160 NF2+ Difluoroamino cation 1A1C2v
1161 PF2 Phosphorus difluoride   
1162 PF2+ Phosphorus difluoride cation   
1163 FClO chlorosyl fluoride 1A'Cs
1164 F2O Difluorine monoxide 1A1C2v
1165 ClOF Chlorine hypofluorite 1A'Cs
1166 SF2 sulfur difluoride 1A1C2v
1167 SF2- sulfur difluoride anion 2A'Cs
1168 SF2- sulfur difluoride anion 2ΠD∞h
1169 SF2+ sulfur difluoride cation 2B1C2v
1170 Cl2O Dichlorine monoxide 1A1C2v
1171 SCl2 Sulfur dichloride 1A1C2v
1172 SeF2 Selenium difluoride   
1173 BrOCl Bromine hypochlorite 1A'Cs
1174 SeCl2 Selenium Dichloride   
1175 SBr2 Sulfur dibromide   
1176 SeBr2 Selenium dibromide   
1177 BrOBr Bromine oxide 1A1C2v
1178 F3- trifluoride anion 1ΣgD∞h
1179 Cl3- trichloride anion 1ΣgD∞h
1180 Br3- tribromide anion   
1181 SFCl Sulfur chloride fluoride   
1182 HCCF Fluoroacetylene 1ΣC∞v
1183 HCCF+ fluoroacetylene cation 2ΠC∞v
1184 HCCCl Chloroacetylene 1ΣC∞v
1185 HCCBr bromoacetylene 1ΣC∞v
1186 HFCO formyl fluoride 1A'Cs
1187 HFCO+ formyl fluoride cation 2A'Cs
1188 COHCl Formyl chloride 1A'Cs
1189 COHBr Formyl bromide 1A'Cs
1190 BHF2 Difluoroborane 1A1C2v
1191 BHCl2 Borane, dichloro- 1A1C2v
1192 CHCl2 dichloromethyl radical 2B1C2v
1193 CHCl2 dichloromethyl radical 2A'Cs
1194 CHF2 difluoromethyl radical 2ACs
1195 CHF2+ difluoromethyl cation   
1196 CHFCl Chlorofluoromethyl radical   
1197 CHFCl+ Chlorofluoromethyl cation   
1198 CHCl2+ dichloromethyl cation   
1199 CHBr2 dibromomethyl radical   
1200 HOClO Chlorous acid 1AC1
1201 NHF2 difluoramine   
1202 NHCl2 dichloroamine   
1203 CH2F2 Methane, difluoro- 1A1C2v
1204 CH2FCl fluorochloromethane 1A'Cs
1205 SiH2F2 difluorosilane   
1206 CH2Cl2 Methylene chloride 1A1C2v
1207 CH2BrF Methane, bromofluoro- 1A'Cs
1208 CH2BrCl Methane, bromochloro- 1A'Cs
1209 CH2Br2 dibromomethane 1A1C2v
1210 SiH2Cl2 dichlorosilane 1A1C2v
1211 CH3MgBr Methyl Magnesium Bromide   
1212 CH2CHF Ethene, fluoro- 1A'Cs
1213 C2H3Cl Ethene, chloro- 1A'Cs
1214 C2H3Br vinyl bromide 1A'Cs
1215 CH2FOH fluoromethanol   
1216 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1217 CHClCH3 1-chloroethyl radical 2AC1
1218 C2H5F fluoroethane 1A'Cs
1219 CH3CH2Cl Ethyl chloride 1A'Cs
1220 C2H5Br Ethyl bromide 1A'Cs
1221 KrF2 Krypton difluoride 1ΣGD∞h
1222 B4H10 Tetraborane(10) 1A1C2v
1223 C4 Carbon tetramer 3ΣgD∞h
1224 C4 Carbon tetramer   
1225 C4+ Carbon tetramer cation 2ΠgD∞h
1226 C4H2 Diacetylene 1ΣgD∞h
1227 C4H2 Diacetylene 1AGC∞v
1228 C4H2+ diacetlyene cation 2ΠgD∞h
1229 C4H2+ diacetlyene cation   
1230 C2H3CCH 1-Buten-3-yne 1A'C1
1231 C4H4 cyclobutadiene 1AgD2h
1232 C4H4 Tetrahedrane   
1233 H2CCCCH2 Butatriene 1AgD2h
1234 C4H6 1-Methylcyclopropene 1AC1
1235 C4H6 Cyclobutene 1A1C2v
1236 C4H6 Methylenecyclopropane 1A1C2v
1237 CH2CCHCH3 1,2-Butadiene 1A'C1
1238 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1239 CH2CHCHCH2 1,3-Butadiene 1AC2
1240 CH3CCCH3 2-Butyne 1A1'D3h
1241 CHCCH2CH3 1-Butyne 1A'Cs
1242 CH3CHCHCH2 methylallyl radical 2A"Cs
1243 C4H8 methylcyclopropane 1A'Cs
1244 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1245 CH2CHCH2CH3 1-Butene 1AC1
1246 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1247 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1248 Al(CH3)3 trimethyl aluminum 1A'C3h
1249 C(CH3)3 Tert-butyl radical 2A"C3v
1250 CH2CH(CH3)2 Isobutyl radical 2A'C1
1251 CH3CHCH2CH3 2-Butyl radical 1AC1
1252 CH3CH(CH3)CH3 Isobutane 1A1C3v
1253 CH3CH2CH2CH3 Butane 1AgAnti
1254 CH3CH2CH2CH3 Butane 1AGauche
1255 Li3N trilithium nitride 1A'D3h
1256 Li3N trilithium nitride 1A1C3v
1257 C2N2 Cyanogen 1ΣgD∞h
1258 C2N2+ Cyanogen cation 2ΠgD∞h
1259 P4 Phosphorus tetramer 1A1Td
1260 As4 Arsenic tetramer 1A1Td
1261 HCCCN Cyanoacetylene 1ΣC∞v
1262 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1263 H2CNCN cyanamide, methylene   
1264 HNCCNH Ethenediimine   
1265 C3H3N acrylonitrile 1A'Cs
1266 C3H3N+ acrylonitrile cation 2A"Cs
1267 CH3N3 methyl azide 1A'Cs
1268 NH2CCNH2 Diaminoacetylene 1AC2
1269 NH2CH2CN Aminoacetonitrile 1A'Cs
1270 CH3NHN2+ methyl azide, protonated 1AC1
1271 C2H5CN ethyl cyanide 1A'Cs
1272 CH5N3 Guanidine 1AC1
1273 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1274 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1275 H2NCHCHNH2 diaminoethylene   
1276 CH6N3+ guanidinium 1A1'D3h
1277 CH6N3+ guanidinium 1A1D3
1278 C3H7N Cyclopropylamine 1A'C1
1279 CH7N3 triaminomethane   
1280 C4H8 cyclobutane 1A1D2d
1281 C2H8N2 Ethylenediamine 1AgC2h
1282 CH3NHNHCH3 dimethyl hydrazine 1AC2
1283 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1284 N(CH3)3 Trimethylamine 1A1C3v
1285 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1286 P(CH3)3 trimethylphosphine 1A1C3v
1287 N(SiH3)3 trisilylamine   
1288 As(CH3)3 trimethyl arsine 1A1C3v
1289 (CH3)3NH+ protonated trimethyl amine   
1290 C3H7NH3+ n-propylamine, protonated 1A'Cs
1291 Na2O2 disodium dioxide   
1292 C3O Tricarbon monoxide 1ΣC∞v
1293 B2O2 Diboron dioxide 1ΣgD∞h
1294 ONNO NO dimer 1Agtrans C2H
1295 ONNO NO dimer 1A1cis C2V
1296 S2N2 Disulfur dinitride 1AGD2h
1297 CO3-- carbonate 1A1'D3h
1298 CS3-- Carbonotrithioate   
1299 NO3 Nitrogen trioxide 2B2one long, two short
1300 NO3- nitrate anion 1A1'D3h
1301 NO3+ nitrogen trioxide cation 1A1C2v
1302 NO3+ nitrogen trioxide cation 1A1'D3h
1303 SO3 Sulfur trioxide 1A1'D3h
1304 SO3- Sulfur trioxide anion 2A1pyramidal
1305 SO3- Sulfur trioxide anion 2A2"planar
1306 SO3-- Sulfate dianion   
1307 SO3+ Sulfur trioxide cation 2A2'D3h
1308 SeO3 selenium trioxide 1A1'D3h
1309 S4 Sulfur tetramer   
1310 S4 Sulfur tetramer   
1311 S4 Sulfur tetramer   
1312 HCO3- bicarbonate anion   
1313 HNO3 Nitric acid 1A'Cs
1314 HSO3 Hydroxysulfonyl radical 2AC1
1315 NH2NO2 nitramide 1A'Cs
1316 C3H2O Propadienal   
1317 C3H2O Propadienal   
1318 C2H2O2 Ethanedial 1AgC2h
1319 H2CO3 Carbonic acid 1A1C2v
1320 H2NO3+ Nitric Acid, Protonated 1A1C2v
1321 H2SO3 Sulfurous acid 1A'Cs
1322 CH3NCO methylisocyante   
1323 HOCH2CN cyanomethanol   
1324 CH3COO- acetate anion 1A'eclipsed
1325 CH3NO2 Methane, nitro- 1A'Cs
1326 CH3ONO Methyl nitrite 1A'C1
1327 NH2COOH Carbamic acid 1A'Cs
1328 NH2COOH Carbamic acid 1AC1
1329 H3BO3 Boric acid 1A'C3h
1330 H3AlO3 Aluminum hydroxide   
1331 H3CO3+ carbonic acid, protonated 1A'C3h
1332 C3H4O allenol 1A'Cs
1333 C3H4O Cyclopropanone 1A1C2v
1334 CH2CHCHO Acrolein 1A'Cs
1335 CH2CHCHO Acrolein   
1336 NH2CONH2 Urea 1AC2
1337 NH2CONH2 Urea 1A'Cs
1338 NH2CONH2 Urea 1A1C2v
1339 NH2CSNH2 Thiourea 1AC2
1340 CH3COOH Acetic acid 1A'Cs
1341 CH3OCHO methyl formate 1A'Cs
1342 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1343 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1344 NH3COOH+ protonated Carbamic acid 1A'Cs
1345 CH3COCH2 Acetonyl radical 2A"Cs
1346 CH2C(OH)NH2 1-amino vinyl alchohol   
1347 CH3C(OH)=NH Ethaninidic acid   
1348 CH3CHNOH Acetaldoxime 1A'CS trans
1349 CH3CHNOH Acetaldoxime 1A'CS cis
1350 CH3CONH2 Acetamide 1A'C1
1351 HCONHCH3 N-methylformamide 1A'CS cis
1352 HCONHCH3 N-methylformamide 1A'CS trans
1353 CH3CSNH2 Ethanethioamide   
1354 CH5N2O+ urea, N-protonated 1A'Cs
1355 H2NCOHNH2+ urea, protonated 1A'Cs
1356 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1357 C3H5OH Cyclopropanol 1AC1
1358 C3H6O 2-Propen-1-ol 1AC1
1359 C3H6O Acetone enol 1A'Cs
1360 C3H6O Oxetane 1A1C2v
1361 C3H6O Oxetane 1A'Cs
1362 C3H6O Propylene oxide 1AC1
1363 CH3CH2CHO Propanal 1A'Cs
1364 CH3COCH3 Acetone 1A1C2v
1365 CH3COCH3- acetone anion 2A'Cs
1366 C3H6S Thietane 1A'Cs
1367 C3H6S Thiirane, methyl- 1AC1
1368 CH3CSCH3 Thioacetone 1A1C2v
1369 C2H6O2 1,2-Ethanediol 1AgC2h
1370 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1371 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1372 CH3SSCH3 Disulfide, dimethyl 1AC2
1373 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1374 C3H7OH 1-Propanol 1A'Cs
1375 C3H7OH 1-Propanol   
1376 CH3CHOHCH3 Isopropyl alcohol 1AC1
1377 CH3OC2H5 Ethane, methoxy- 1A'Cs
1378 C3H7SH 1-Propanethiol 1A'Cs
1379 CH3CHSHCH3 2-Propanethiol 1A'Cs
1380 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1381 Li2F2 Lithium fluoride dimer   
1382 C2F2 difluoroacetylene 1ΣgD∞h
1383 C2Cl2 dichloroacetylene 1ΣgC2h
1384 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1385 FNO2 Nitryl fluoride 1A1C2v
1386 FONO Nitrosyl hypofluorite 1A'CS cis
1387 ClNO2 Nitryl chloride 1A1C2v
1388 ClONO chlorine nitrite 1A'CS cis
1389 BrONO Bromine nitrite 1A'CS trans
1390 N2F2 (Z)-Difluorodiazene 1A1C2v
1391 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1392 CF2O Carbonic difluoride 1A1C2v
1393 CF2O+ Carbonic difluoride cation   
1394 COFCl Carbonic chloride fluoride 1A'Cs
1395 CCl2O Phosgene 1A1C2v
1396 Cl2CS Thiophosgene 1A1C2v
1397 COBr2 Carbonic dibromide 1A1C2v
1398 BF3 Borane, trifluoro- 1A'D3h
1399 BF3- Borane, trifluoro- anion 2A1D3h
1400 BF3- Borane, trifluoro- anion 2A1C3v
1401 BF3+ boron trifluoride cation 2A2'D3h
1402 BF3+ boron trifluoride cation 2B2C2v
1403 BF3+ boron trifluoride cation   
1404 AlF3 Aluminum trifluoride 1A1'D3h
1405 BClF2 Chlorodifluoroborane   
1406 AlF2Cl Aluminum chloride difluoride 1A1C2v
1407 ScF3 Scandium trifluoride 1A1'D3h
1408 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1409 BCl3 Borane, trichloro- 1A1'D3h
1410 BCl3+ Boron Trichloride cation   
1411 GaF3 Gallium trifluoride 1A1'D3h
1412 AlCl3 Aluminum trichloride 1A1'D3h
1413 GaCl3 Gallium trichloride 1A1'D3h
1414 BBr3 Boron tribromide 1A1'D3h
1415 ClO3- chlorate anion 1A1C3v
1416 CF3 Trifluoromethyl radical 2A1C3v
1417 CF3- Trifluoromethyl anion 1A1C3v
1418 CF3+ Trifluoromethyl cation 1A1'D3h
1419 CF2Cl difluorochloromethyl radical   
1420 SiF3 Silicon trifluoride radical 2A1C3v
1421 SiF3+ Silicon trifluoride cation 1A1'D3h
1422 CFCl2 dichlorofluoromethyl radical   
1423 CCl3 Trichloromethyl radical 2A1C3
1424 CCl3- Trichloromethyl anion 1A1C3v
1425 CCl3+ Trichloromethyl cation 1A1'D3h
1426 SiCl3 trichlorosilyl radical 2A1C3v
1427 SiCl3+ trichlorosilyl cation 1A1'D3h
1428 CBr3 tribromomethyl radical   
1429 FOOF Perfluoroperoxide 1AC2
1430 ClO2F Chloryl fluoride 1A'Cs
1431 F2SO Thionyl Fluoride 1A'Cs
1432 ClOOCl Dichlorine dioxide 1AC2
1433 FSSF Difluorodisulfane 1AC2
1434 S2F2 Thio-thionyl fluoride 1A'Cs
1435 SOCl2 thionyl chloride 1A'Cs
1436 SSCl2 Thiothionyl chloride   
1437 SeOCl2 selenium oxychloride 1A'Cs
1438 NF3 Nitrogen trifluoride 1A1C3v
1439 NF3- Nitrogen trifluoride anion 2A1C3v
1440 NF3- Nitrogen trifluoride anion 2ACs
1441 NF3+ Nitrogen trifluoride cation 2A1C3v
1442 PF3 Phosphorus trifluoride 1A1C3v
1443 NCl3 nitrogen trichloride 1A1C3v
1444 AsF3 Arsenic trifluoride 1A1C3v
1445 PCl3 Phosphorus trichloride 1A1C3v
1446 AsCl3 Arsenous trichloride 1A1C3v
1447 NBr3 Nitrogen Tribromide 1A1C3v
1448 PBr3 Phosphorus tribromide 1A1C3v
1449 ClSSCl Disulfur dichloride 1AC2
1450 SF3 Sulfur trifluoride 2A'Cs
1451 ClF3 Chlorine trifluoride 1A1'D3h
1452 ClF3 Chlorine trifluoride 1A1C2v
1453 BrF3 Bromine trifluoride 1A1C2v
1454 HClO3 Chloric Acid 1A'Cs
1455 HClO3 Chloric Acid 1AC1
1456 CHF3 Methane, trifluoro- 1A1C3v
1457 CHF2Cl difluorochloromethane 1A'Cs
1458 SiHF3 trifluorosilane   
1459 CHFCl2 fluorodichloromethane 1A'Cs
1460 CDCl3 trichloromethane-d 1A1C3v
1461 CHCl3 Chloroform 1A1C3v
1462 CHBrF2 Methane, bromodifluoro- 1A'Cs
1463 CHFClBr fluorochlorobromomethane 1AC1
1464 CHBrCl2 Methane, bromodichloro- 1A'Cs
1465 CHBr2F dibromofluoromethane   
1466 CHClBr2 Methane, dibromochloro- 1A'Cs
1467 CHBr3 bromoform 1A1C3v
1468 NF3H+ protonated nitrogen trifluoride 1A1C3v
1469 AsF3H+ Arsenic trifluoride, protonated   
1470 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1471 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1472 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1473 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1474 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1475 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1476 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1477 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1478 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1479 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1480 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1481 CH3COF Acetyl fluoride 1A'NULL
1482 CH3COCl Acetyl Chloride 1A'Cs
1483 C2H4F2 1,2-difluoroethane 1AgC2H anti
1484 C2H4F2 1,2-difluoroethane 1AC2 gauche
1485 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1486 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1487 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1488 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1489 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1490 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1491 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1492 CH2BrCH2Cl 1-bromo-2-chloroethane   
1493 CH2BrCH2Cl 1-bromo-2-chloroethane   
1494 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1495 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1496 CH2CHCH2F Allyl Fluoride   
1497 CH2CHCH2F Allyl Fluoride   
1498 CH3CHCHF trans-1-Fluoro-1-propene   
1499 C3H5Cl 1-Propene, 3-chloro- 1AC1
1500 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1501 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1502 CH2FCH2OH 2-fluoroethanol   
1503 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1504 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1505 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1506 CH2FCH2CH3 1-Fluoropropane   
1507 CH3CHFCH3 2-Fluoropropane 1A'Cs
1508 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1509 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1510 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1511 B5H9 pentaborane9   
1512 C5H4 pentatetraene   
1513 C5H5 cyclopentadienyl radical 2B1C2v
1514 C5H5- cylopentadienyl anion 1A1'D5h
1515 C5H6 Propellane 1A1D3h
1516 C5H7 cyclopentenyl radical 2A2C2v
1517 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1518 C5H8 1,4-Pentadiene 1AC2
1519 C5H8 1-pentyne 1A'Cs
1520 C5H8 Bicyclo[1.1.1]pentane   
1521 C5H8 Cyclobutane, methylene- 1A'Cs
1522 C5H8 Ethenylcyclopropane 1A'Cs
1523 C5H10 2-Butene, 2-methyl- 1A'Cs
1524 CH2CHCH2CH2CH3 1-pentene 1AC1
1525 Si(CH3)4 tetramethylsilane 1A1Td
1526 N2O3 Dinitrogen trioxide 1A'Cs
1527 C3H2N2 Malononitrile 1A1Cs
1528 CH2N4 1H-Tetrazole 1A'Cs
1529 C3H3N2 imidazolyl radical 2B1C2v
1530 C3H3N2- imidizolyl anion 1A1C2v
1531 C4H4N pyrrolide radical 2A2C2v
1532 C4H4N- pyrrolide anion 1A1C2v
1533 C3H4N2 1H-Imidazole 1A'Cs
1534 C3H4N2 2H-Imidazole 1A1C2v
1535 C3H4N2 4H-Imidazole 1A'Cs
1536 C4H5N Pyrrole 1A1C2v
1537 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1538 C4H6N+ pyrrole, beta-protonated 1A'Cs
1539 C4H6N+ pyrrole, protonated 1A1C2v
1540 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1541 CH3CH2CH2CN Butanenitrile 1A'Cs
1542 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1543 C4H9N Pyrrolidine 1A'Cs
1544 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1545 NH(C2H5)2 diethylamine 1A'Cs
1546 NC4H12+ tetramethyl ammonium cation 1A1Td
1547 C3O2 Carbon suboxide 1ΣGD∞h
1548 C3O2+ Carbon suboxide cation 2ΠUD∞h
1549 B2O3 diboron trioxide   
1550 B2O3 diboron trioxide   
1551 MgCO3 Magnesium Carbonate 1A1C2v
1552 BeCO3 Beryllium Carbonate 1A1C2v
1553 ONONO Nitrosyl nitrite 1A1C2v
1554 PO4--- phosphate 1A1Td
1555 SO4-- sulfate 1A1Td
1556 HOONO2 peroxy nitric acid 1AC1
1557 HSO4- bisulfate anion 1A'Cs
1558 C3H2O2 Propiolic acid 1A'Cs
1559 CHOCOOH oxo acetic acid 1A'Cs
1560 CHOOCHO diformyl ether   
1561 H2SeO4 Selenic acid 1AC2
1562 C3H3NO Isoxazole 1A'Cs
1563 C3H3NO Oxazole 1A'Cs
1564 C3H3NS Thiazole   
1565 H3PO4 Phosphoric Acid 1AC3
1566 C4H4O Furan 1A1C2
1567 CH3COCCH 3-butyn-2-one 1A'Cs
1568 C4H4Se selenophene   
1569 C3H4O2 Methyl glyoxal 1A'Cs
1570 C3H4O2 propanedial 1AC1
1571 C3H4O2 propenalol 1A'Cs
1572 HOCHCCHOH allenediol 1AC2
1573 C2H4O3 1,2,3-trioxolane 1A'Cs
1574 C2H4O3 trioxolane124 1AC2
1575 HOCH2COOH Hydroxyacetic acid 1ACs
1576 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1577 CH3OCH2CN Methoxyacetonitrile 1AC1
1578 H2NCH2COOH Glycine 1A'Cs
1579 CH3SO2NH2 methanesulfonamide 1A'Cs
1580 C4H6O cis-2-butenal 1ACs
1581 C4H6O Furan, 2,5-dihydro- 1A1Cs
1582 CH2CHOCHCH2 Vinyl ether 1AC1
1583 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1584 CH2CHSCHCH2 Divinyl sulfide   
1585 C3H6O2 1,3-Dioxolane 1AC1
1586 CH3CH2COOH Propanoic Acid 1A'Cs
1587 CH3COOCH3 methyl acetate 1A'Cs
1588 HCOOC2H5 Ethyl formate 1A'Cs
1589 C2H6O2S Dimethyl sulfone 1A1C2v
1590 CH3SSSCH3 dimethyl trisulfide 1AC2
1591 C3H7NO dimethylformamide 1A'Cs
1592 C4H8O Cyclobutanol 1A'C1
1593 CH3COCH2CH3 2-Butanone 1AC1
1594 C4H8S Thiophene, tetrahydro- 1AC1
1595 C3H8O2 1,3-Propanediol 1A1C1
1596 C4H10O 1-Butanol 1A'Cs
1597 C4H10O 1-Propanol, 2-methyl- 1AC1
1598 C4H10O Ethoxy ethane 1A1C2v
1599 C4H10O Methyl propyl ether 1AC1
1600 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1601 C4H9SH 1-Butanethiol   
1602 BrONO2 Bromine nitrate 1A'Cs
1603 ClO4- perchlorate anion 1A1Td
1604 BF4- tetrafluoroboron anion 1A1Td
1605 SO2F2 Sulfuryl fluoride 1A1C2v
1606 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1607 CF2Cl2 difluorodichloromethane 1A1C2v
1608 TiF4 Titanium tetrafluoride 1A1Td
1609 CF3Br Bromotrifluoromethane 1A1C3v
1610 GeF4 Germanium tetrafluoride 1A1Td
1611 CCl4 Carbon tetrachloride 1A1Td
1612 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1613 CBrCl2F bromodichlorofluoromethane   
1614 CBrCl3 Methane, bromotrichloro- 1A1C3v
1615 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1616 GeCl4 Germanium Tetrachloride 1A1Td
1617 CBr2ClF dibromochlorofluoromethane   
1618 CBr2Cl2 dibromodichloromethane 1A1C2v
1619 CFBr3 fluorotribromomethane 1A1C3v
1620 CBr3Cl tribromochloromethane 1A1C3v
1621 CBr4 Carbon tetrabromide 1A1Td
1622 ClOF3 Chlorine trifluoride oxide 1A'Cs
1623 SF4 Sulfur tetrafluoride 1A1C2v
1624 SeF4 Selenium tetrafluoride   
1625 SCl4 Sulfur tetrachloride   
1626 C2HF3 Trifluoroethylene 1A'Cs
1627 HClO4 perchloric acid 1ACs
1628 CF3OH trifluoromethanol 1A'Cs
1629 CH2ClCCCl 1,3-dichloropropyne   
1630 CHCl2CCH 3,3-dichloropropyne   
1631 CHCl2CHO dichloroacetaldehyde   
1632 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1633 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1634 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1635 SiCl3CH3 methyltrichlorosilane 1A1C3v
1636 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1637 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1638 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1639 CH2FCH2CH2F 1,3-difluoropropane   
1640 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1641 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1642 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1643 C2H2N2O Furazan   
1644 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1645 NH3BF3 Amminetrifluoroboron 1A1C3v
1646 C6H2 hexatriyne 1ΣgD∞h
1647 C6H4 Benzyne 1A1C2v
1648 C6H5- phenyl anion 1A1C2v
1649 C6H6 Prismane   
1650 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1651 C6H6 Benzene 1A1gD6h
1652 C6H6 Benzvalene 1A1C2v
1653 C6H6 Dewar Benzene   
1654 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1655 C6H6 Trimethylenecycopropane 1A'D3h
1656 C6H7+ benzene, protonated 1A1C2v
1657 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1658 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1659 C6H10 1,5-Hexadiene 1AgC2
1660 C6H10 3-Hexyne 1A1C2v
1661 C6H10 cyclohexene 1AC2
1662 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1663 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1664 C6H12 (E)-hex-3-ene 1AGCi
1665 C6H12 (Z)-hex-2-ene 1AC1
1666 C6H12 (Z)-hex-3-ene 1AC2
1667 C6H12 2,3-dimethylbut-1-ene 1A'C2
1668 C6H12 Cyclohexane 1Atwist boat
1669 C6H12 hex-1-ene 1A'Cs
1670 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1671 C4H2N2 Fumaronitrile 1AgC2h
1672 C2H2N4 sym-tetrazine 1AgD2h
1673 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1674 B3N3H6 borazine 1A1'D3h
1675 C6H6 Fulvene 1A1C2v
1676 C5H6N+ Pyridinium 1A1C2v
1677 C5H7N Cyclobutanecarbonitrile 1A'Cs
1678 C5H11N Piperidine 1A'NH axial
1679 Na2CO3 Sodium Carbonate 1A1C2v
1680 C2O4-- oxalate anion 1A1D2d
1681 MgSO4 Magnesium Sulfate 1A1C2v
1682 C3H2O3 vinylene carbonate   
1683 C2H2O4 Oxalic Acid 1AgC2h
1684 C2H3NO3 Oxamic acid 1A'H out
1685 C2H4N2S2 Ethanedithioamide 1AGC2h
1686 C2H4CO3 Ethylene carbonate 1A1C2v
1687 C2H4CO3 Ethylene carbonate 1AC2
1688 C2H4O4 Formic acid dimer 1AGC2h
1689 C5H6O 2H-Pyran   
1690 C5H6O 2-methylfuran 1A'Cs
1691 C5H6O 3-Methylfuran 1A'Cs
1692 C5H6O Pentadienal   
1693 C4H6O2 γ–Butyrolactone 1AC1
1694 C4H6O2 2,3-Butanedione 1AgC2h
1695 C4H6O2 Crotonic Acid 1A'Cs
1696 C4H6OS Vinyl sulfoxide 1A'Cs
1697 C3H6O3 1,3,5-Trioxane 1A1C1
1698 C3H6S3 1,3,5-Trithiane 1A1C3v
1699 C4H7NO 2-Pyrrolidinone 1AC1
1700 C3H7ONO Propyl nitrite 1AC1
1701 CH3CH(NH2)COOH Alanine 1AC1
1702 CH3NHCH2COOH Sarcosine 1AC1
1703 NH2CH2CH2COOH β–alanine 1AC1
1704 C5H8O Cyclopentanone 1AC2
1705 C5H8O Methyl cyclopropyl ketone 1A'Cs
1706 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1707 C4H8O2 1,3-Dioxane 1A'Cs
1708 C4H8O2 Ethyl acetate 1A'Cs
1709 C5H10O 2-methylbutyraldehyde 1AC1
1710 C5H10O 3-Pentanone 1A1C2v
1711 C5H10O Pentanal 1A'C1
1712 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1713 C5H12O 3-Pentanol 1AC1
1714 C4F2 difluorobutadiyne   
1715 ClCOClCO Oxalyl chloride 1AGC2h
1716 B2Cl4 Diboron tetrachloride 1A1D2
1717 C2ClF3 Ethene, chlorotrifluoro-   
1718 CF2CCl2 difluorodichloroethylene 1A1C2v
1719 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1720 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1721 C2Br4 tetrabromoethene   
1722 CF3OF Trifluoromethylhypofluorite 1A'Cs
1723 SiF5- silicon pentafluoride anion   
1724 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1725 PF5 Phosphorus pentafluoride 1A1'D3h
1726 AsF5 Arsenic pentafluoride 1A1'D3h
1727 SF5 Sulfur pentafluoride 2A1C4v
1728 SF5+ pentafluoro sulfur cation 1A1'D3h
1729 BrF5 bromine pentafluoride 1A1C4v
1730 ClF5 chlorinepentafluoride 1A1C4v
1731 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1732 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1733 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1734 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1735 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1736 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1737 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1738 C4H3ClO Furan, 2-chloro 1A'Cs
1739 C4H3ClO Furan,3-chloro 1A'Cs
1740 C4H8O2 Butanoic acid 1AC1
1741 C6H5CH2 benzyl radical 2B1Cs
1742 C7H7 cycloheptatrienyl radical 2A2C2v
1743 C7H7+ cycloheptatrienyl cation 1A1'D7h
1744 C7H12 Norbornane 1A1C2v
1745 C7H14 cycloheptane 1AC2
1746 C7H16 2-methylhexane 1AC1
1747 C7H16 heptane 1A1C2v
1748 CH(CN)3 tricyanomethane   
1749 HN=C=C(CN)2 Dicyanoketenimine   
1750 C6H13N 2-Methylpiperidine 1AC1
1751 C6H13N cyclohexanamine 1AC1
1752 C4H2O3 Maleic Anhydride 1A1C2v
1753 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1754 C5H4O2 furfural 1A'OCCO cis
1755 C5H4O2 furfural 1A'OCCO trans
1756 C6H5OH phenol 1A'Cs
1757 C6H6O 2,5-Cyclohexadienone 1A1C2v
1758 HO2CCHNH2CH2OH Serine 1AC1
1759 C5H8O2 Acetylacetone 1AC2
1760 C7H10 Norbornene   
1761 C6H10O cyclohexanone 1A'Cs
1762 C6H12O Oxepane   
1763 F2CCCF2 tetrafluoroallene   
1764 CF3COO- trifluoro acetate anion 1A'Cs
1765 PF6 Hexafluorophosphate neutral 2B2C2v
1766 PF6- Hexafluorophosphate ion 1A1GOh
1767 SF6 Sulfur Hexafluoride 1A1GOh
1768 SeF6 Selenium hexafluoride 1A1GOh
1769 SF5Cl sulfur chloropentafluoride 1A1C4v
1770 CF3CHF2 pentafluoroethane 1A'Cs
1771 C6H5F Fluorobenzene 1A1C2v
1772 C6H5Cl chlorobenzene 1A1C2v
1773 C6H5Br bromobenzene 1A1C2v
1774 C8H6 Calicene 1A1C2v
1775 C6H5CCH phenylacetylene 1A1C2v
1776 C6H5CHCH2 Styrene 1A'Cs
1777 C8H8 cubane 1A1GOh
1778 C6H5CH2CH3 Ethylbenzene 1A'Cs
1779 C8H14 Bicyclo[2.2.2]octane 1A1D3
1780 C6H5CN phenyl cyanide 1A1C2v
1781 C6H12N2 Triethylenediamine 1A1'D3h
1782 C6H12N2 Triethylenediamine 1A1D3
1783 S4N4 Tetrasulfur tetranitride   
1784 S8 Octasulfur 1A1D4d
1785 C6H5CHO benzaldehyde 1A'Cs
1786 C6H5OCH3 Anisole 1A'Cs
1787 C5H9NO2 Proline 1AC1
1788 C6H12O2 Methyl pivalate 1AC1
1789 C6H12O2 Hexanoic acid 1A1Cs
1790 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1791 C4F4 tetrafluorcyclobutadiene 1AGC2h
1792 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1793 C2F6 hexafluoroethane 1A1gD3d
1794 C2Cl6 hexachloroethane 1A1gD3d
1795 C6H4F2 orthodifluorobenzene 1A1C2v
1796 C6H4F2 1,4-difluorobenzene 1AgD2h
1797 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1798 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1799 C6H4Cl2 1,4-dichlorobenzene   
1800 C6H5NO nitrosobenzene 1A'Cs
1801 C9H12 n-propyl benzene 1A'Cs
1802 C(CN)4 tetracyanomethane 1A1Td
1803 C8H7N Indole 1A'Cs
1804 C3H3N3O3 cyanuric acid 1A1'D3h
1805 C6H5COOH benzoic acid 1A'Cs
1806 C3F6 hexafluoropropene   
1807 C8H18O 1-Octanol   
1808 C10H8 Azulene 1A1C2v
1809 C10H8 naphthalene 1AgD2h
1810 C10H10 bullvalene   
1811 C10H16 adamantane 1A1Td
1812 C10H22 Decane 1AGC2h
1813 C4F6 perfluorobutadiene 1AgC2h
1814 C4F6 perfluorobutadiene 1AC2
1815 B12H12-- Dodecahydrododecaborate(2-)   
1816 C12H8 biphenylene 1AgD2h
1817 C12H10 biphenyl 1AD2
1818 C6F6 hexafluorobenzene 1A1GD6h
1819 S2F10 disulphur decafluoride   
1820 C13H10 Fluorene   
1821 C14H14 Bibenzyl 1AC2
1822 C12H10N2 azobenzene 1AGC2h
1823 C6H5COC6H5 benzophenone 1AC2
1824 C19H16 Triphenylmethane 1AC3

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 He- Helium atom anion 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 KH Potassium hydride kh  
13 KH+ Potassium hydrogen cation kh+  
14 CuH Copper monohydride cuh  
15 Ca Calcium atom ca  
16 Ca- Calcium atom anion ca-  
17 Ca+ Calcium atom cation ca+  
18 Zn Zinc atom zn  
19 Zn- Zinc atom anion zn-  
20 Zn+ Zinc atom cation zn+  
21 CaH Calcium monohydride cah  
22 CaH+ Calcium monohydride cation cah+  
23 ZnH Zinc monohydride znh  
24 CaH2 Calcium Hydride cah2  
25 ZnH2 Zinc hydride znh2  
26 Ti Titanium atom ti  
27 Ti- Titanium atom anion ti-  
28 Ti+ Titanium atom cation ti+  
29 Sn Tin atom sn  
30 Sn+ Tin cation sn+  
31 SiH4+ Silane cation sih4+  
32 SnH4 Stannane snh4  
33 Sb Antimony atom sb  
34 SbH Antimony monohydride sbh  
35 SbH3 Stibine sbh3  
36 Cr Chromium atom cr  
37 Te Tellurium atom te  
38 Te+ Tellurium atom cation te+  
39 TeH Telluryl radical teh  
40 H2Te Hydrogen Telluride h2te  
41 Mn Manganese atom mn  
42 I Iodine atom iodine  
43 I- Iodine atom anion iodine-  
44 I+ Iodine atom cation iodine+  
45 HI Hydrogen iodide hi  
46 HI+ Hydrogen iodide cation hi+  
47 H2I+ Iodonium h2i+  
48 Fe Iron atom fe  
49 Xe Xenon atom xe  
50 XeH+ Xenon, protonated xeh+  
51 Co Cobalt atom cobalt  
52 Ni Nickel atom ni  
53 LiK Lithium Potassium lik  
54 NaK Sodium Potassium nak  
55 NaK+ Sodium Potassium diatomic cation nak+  
56 K2 Potassium diatomic k2  
57 Cu2 Copper diatomic cu2  
58 Ca2 Calcium diatomic ca2  
59 CaC Calcium monocarbide cac  
60 ZnCH2 Zinc methylene znch2  
61 CuCH3 monomethyl copper cuch3  
62 ZnCH3 Zinc monomethyl znch3  
63 TiN Titanium mononitride tin  
64 SbN Antimony nitride sbn  
65 KO Potassium monoxide ko  
66 KO+ Potassium monoxide cation ko+  
67 CuO Copper Monoxide cuo  
68 CaO Calcium monoxide cao  
69 CaS Calcium sulfide cas  
70 ZnO zinc monoxide zno  
71 TeO Tellurium monoxide teo  
72 Te2 Tellurium diatomic te2  
73 NaOH sodium hydroxide naoh  
74 KOH Potassium hydroxide koh  
75 MgOH magnesium hydroxide mgoh  
76 CaOH Calcium monohydroxide caoh  
77 H2ONH3 Water Ammonia Dimer h2onh3  
78 KF Potassium Fluoride kf  
79 KCl Potassium Chloride kcl  
80 CuF Copper monofluoride cuf  
81 CuCl Copper monochloride cucl  
82 KBr Potassium Bromide kbr  
83 LiI Lithium Iodide lii  
84 NaI Sodium Iodide nai  
85 KI Potassium Iodide ki  
86 CaF Calcium monofluoride caf  
87 CaCl calcium monochloride cacl  
88 ZnF- Zinc monofluoride anion znf-  
89 ZnF+ Zinc monofluoride cation znf+  
90 ZnCl Zinc monochloride zncl  
91 CaBr Calcium monobromide cabr  
92 AlI Aluminum monoiodide ali  
93 SbF Antimony monofluoride sbf  
94 SbCl Antimony monochloride sbcl  
95 IO Iodine monoxide io  
96 IF Iodine monofluoride if  
97 ICl Iodine monochloride icl  
98 IBr Iodine monobromide ibr  
99 I2 Iodine diatomic i2  
100 I2+ Iodine diatomic cation i2+  
101 HOI Hypoiodous acid hoi  
102 FHF Hydrogen difluoride fhf  
103 H2F2 Hydrogen fluoride dimer h2f2  
104 CH3I methyl iodide ch3i  
105 SiH3I Silyl Iodide sih3i  
106 Zn(CH3)2 dimethyl zinc dmz  
107 KCN Potassium cyanide kcn  
108 CuCN Copper cyanide cucn  
109 HCNN diazomethyl radical hcnn  
110 CH2N2 diazirine ch2n2  
111 NH2BHNH2 diaminoborane nh2bhnh2  
112 NH2CH2NH3+ diaminoethane, protonated pdam  
113 SCTe Carbon sulfide Telluride scte  
114 TeO2 Tellurium Dioxide teo2  
115 CS2H+ Carbon disulfide, protonated cs2h+  
116 HNNO nitrosoazane hnno  
117 CH2CHO Vinyloxy radical ch2cho  
118 CH3CO- Acetyl anion ch3co-  
119 NH3CHO+ Formamide, N-Protonated nh3cho+  
120 H2OH2CO water formaldehyde dimer h2oh2co  
121 CH3OHH2O methanol water dimer ch3ohh2o  
122 H2OCH3OH water methanol dimer h2och3oh  
123 ZnF2 Zinc difluoride znf2  
124 ICN Cyanogen iodide icn  
125 MgCl2 Magnesium dichloride mgcl2  
126 CaCl2 Calcium Chloride cacl2  
127 ZnCl2 Zinc dichloride zncl2  
128 CaBr2 Calcium dibromide cabr2  
129 CaF2 Calcium difluoride caf2  
130 INO Nitrosyl iodide ino  
131 FOO Dioxygen monofluoride radical foo  
132 I3- triiodide i3-  
133 CH2FI fluoroiodomethane ch2fi  
134 CH2ClI chloroiodomethane ch2cli  
135 CH2BrI bromoiodomethane ch2bri  
136 CH2I2 Diiodomethane ch2i2  
137 CH2CHF+ fluoroethene cation ch2chf+  
138 C2H3I Vinyl iodide c2h3i  
139 CH3OCl methyl hypochlorite ch3ocl  
140 CH3SiFH2 fluoromethylsilane ch3sifh2  
141 C2H5I Ethyl iodide c2h5i  
142 XeF2 Xenon difluoride xef2  
143 B(CH3)3 trimethylborane bme3  
144 SiH(CH3)3 trimethylsilane trimsi  
145 C3H7N Azetidine azet  
146 Li2O2 dilithium dioxide li2o2  
147 K2O2 dipotassium dioxide k2o2  
148 CO3 Carbon trioxide co3  
149 TeO3 Tellurium trioxide teo3  
150 C2H2CO cyclopropenone c2h2co  
151 HCCCHO 2-propynal hcccho  
152 C2H2O2+ Ethanedial cation c2h2o2+  
153 H2CS3 thiocarbonic acid h2cs3  
154 C2H3NO Nitrosoethylene c2h3no  
155 C3H4O 2-Propyn-1-ol c107197  
156 C3H4O Methylketene c6004440  
157 NH2CONH2+ Urea cation urea+  
158 C2H4O2 1,3-dioxetane c2h4o2  
159 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
160 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
161 HCOOHH2O Formic acid water dimer hcoohh2o  
162 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
163 C2H5OO ethylperoxy radical c2h5oo  
164 CH3OOCH3 dimethylperoxide dmp  
165 CH3COHCH3+ acetone, protonated acetoneh+  
166 H2OCH3OCH3 water dimethylether dimer h2och3och3  
167 Na2F2 Sodium Fluoride Dimer na2f2  
168 Na2Cl2 Disodium dichloride na2cl2  
169 AlBr3 Aluminum Bromide albr3  
170 ClO3 Chlorine trioxide clo3  
171 BrO3- Bromate anion bro3-  
172 SbF3 Antimony Trifluoride sbf3  
173 SbCl3 Antimony Trichloride sbcl3  
174 AsBr3 Arsenic tribromide asbr3  
175 NI3 Nitrogen triiodide ni3  
176 PI3 Phosphorus triiodide pi3  
177 IF3 iodone trifluoride if3  
178 SiHCl3 Trichlorosilane sihcl3  
179 CHF2I difluoroiodomethane chf2i  
180 CHFClI fluorochloroiodomethane chfcli  
181 CHCl2I dichloroiodomethane chcl2i  
182 CHI3 Iodoform chi3  
183 C2H2Br2 1,1-dibromoethene c2h2br2  
184 CH2FCHO Fluoroacetaldehyde ch2fcho  
185 CH2ClCHO chloroacetaldehyde ch2clcho  
186 CH2CFCH3 2-fluoropropene 2fpro  
187 CH3CH2CH2Br n-propyl bromide prbr  
188 CH3CHBrCH3 i-propyl bromide iprbr  
189 C3H9O+ trimethyl oxonium cation c3h9o+  
190 C5H6 1,3-Cyclopentadiene c542927  
191 C5H6 1-Buten-3-yne, 2-methyl- c78808  
192 C5H6 3-Penten-1-yne, (E)- c2004695  
193 C5H6 3-Penten-1-yne, (Z)- c1574409  
194 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
195 C5H6 Cyclopropylacetylene c6746947  
196 C5H7 1,3-pentadienyl radical pdyl  
197 C5H8 1,2-Butadiene, 3-methyl- c598254  
198 C5H8 1,2-Pentadiene c591957  
199 C5H8 1,3-Butadiene, 2-methyl- c78795  
200 C5H8 1,3-Pentadiene, (E)- c2004708  
201 C5H8 2,3-Pentadiene c591968  
202 C5H8 Cyclopentene c142290  
203 CH3CCCH2CH3 2-Pentyne 2pentyne  
204 C5H10 1-Butene, 2-methyl- c563462  
205 C5H10 2-Pentene, (E)- c646048  
206 C5H10 2-Pentene, (Z)- c627203  
207 C5H10 Cyclopentane c287923  
208 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
209 C5H11 2-Methylbut-2-yl radical c4348350  
210 C5H12 Butane, 2-methyl- buta2  
211 C5H12 Pentane pentane  
212 C5H12 Propane, 2,2-dimethyl- neopentane  
213 C2H3N3 1H-1,2,4-Triazole c288880  
214 C3H4N2 1H-Pyrazole 1hpyraz  
215 C4H5N (E)-2-Butenenitrile c627269  
216 C4H5N (Z)-2-Butenenitrile c1190767  
217 C4H5N 2H-pyrrole pyrrole2  
218 C4H5N 3H-pyrrole pyrrole3  
219 C4H5N Cyclopropanecarbonitrile c5500210  
220 CH2CHCH2CN Allylcyanide ch2chch2cn  
221 C3H6N2 3-Aminopropionitrile c151188  
222 C5H8 Spiropentane c157404  
223 C4H9N Cyclobutylamine cbam  
224 C3H10N2 1,2-Diaminopropane diampr12  
225 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
226 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
227 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
228 CaCO3 Calcium Carbonate caco3  
229 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
230 H2SO4 Sulfuric acid h2so4  
231 CH3C(O)OO acetyl peroxy radical ch3coo2  
232 CH3NO3 Methyl nitrate ch3no3  
233 C4H4O Furan furan  
234 C4H4O+ Furan cation furan+  
235 C4H4S Thiophene furans  
236 C3H4O2 β–Propiolactone beta  
237 C3H4O2 2-Propenoic acid propenoic2  
238 CH2CHCONH2 Acrylamide c79061  
239 CH5N3S Hydrazinecarbothioamide c79196  
240 C4H6O Cyclobutanone cbutone  
241 C4H6O Furan, 2,3-dihydro- furan23h  
242 CHOCHCHCH3 2-Butenal butenal2  
243 C4H6S Thiophene, 2,3-dihydro- thiop23h  
244 C2H6N2O Urea, methyl- c598505  
245 C3H7NO Propanamide propanam  
246 C2H3OC2H5 Ethene, ethoxy- c109922  
247 C4H8O Furan, tetrahydro- thf  
248 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
249 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
250 CHOCH2CH2CH3 Butanal butanal  
251 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
252 C3H8O2 Methane, dimethoxy- c109875  
253 C3H8O2 Propylene glycol c57556  
254 C3H8S2 1,3-Propanedithiol c109808  
255 C4H10O 2-Butanol, (.+/-.)- butanol2  
256 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
257 C4H10O Propane, 2-methoxy- c598538  
258 C4H10O+ 1-Butanol cation butanol1+  
259 C2H5SC2H5 Diethyl sulfide etset  
260 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
261 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
262 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
263 FNO3 Fluorine nitrate fno3  
264 ClONO2 Chlorine nitrate clono2  
265 TiCl4 Titanium tetrachloride ticl4  
266 ClFO3 Perchloryl fluoride clfo3  
267 SO2Cl2 Sulfuryl chloride so2cl2  
268 F3NO Nitrogen trifluoride oxide f3no  
269 F3PO Phosphoryl fluoride pf3o  
270 Cl3PO Phosphoryl chloride pcl3o  
271 CF4 Carbon tetrafluoride cf4  
272 SiF4 Silicon tetrafluoride sif4  
273 CFCl3 Trichloromonofluoromethane cfcl3  
274 CCl4+ Carbon tetrachloride cation ccl4+  
275 SiCl4 Silane, tetrachloro- sicl4  
276 CF3I trifluoroiodomethane cf3i  
277 CCl3I trichloroiodomethane ccl3i  
278 CFClBrI fluorochlorobromoiodomethane cfclbri  
279 CF2I2 difluorodiiodomethane cf2i2  
280 CCl2I2 dichlorodiiodomethane ccl2i2  
281 SiBr4 Silicon tetrabromide sibr4  
282 CBr3I tribromoiododmethane cbr3i  
283 GeBr4 Germanium tetrabromide gebr4  
284 CI4 tetraiodomethane ci4  
285 SiI4 silicon tetraiodide sii4  
286 C2HF3+ Trifluoroethylene cation c2hf3+  
287 CHClCCl2 Trichloroethylene chclccl2  
288 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
289 HSO3F Fluorosulfonic acid hso3f  
290 CHClCCHCl 1,3-dichloroallene chclcchcl  
291 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
292 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
293 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
294 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
295 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
296 NH3BCl3 Amminetrichloroboron nh3bcl3  
297 C3H5ClO Oxirane, (chloromethyl)- c106898  
298 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
299 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
300 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
301 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
302 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
303 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
304 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
305 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
306 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
307 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
308 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
309 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
310 C4H9F 1-fluorobutane butaf1  
311 CH3CHFCH2CH3 2-fluorobutane butaf2  
312 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
313 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
314 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
315 XeF4 Xenon tetrafluoride xef4  
316 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
317 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
318 C6H5 phenyl phenyl  
319 C6H6 2,4-Hexadiyne hexadiyne  
320 C6H6 3,4-Dimethylenecyclobutene cb34m  
321 C6H6+ Benzene cation c6h6+  
322 C6H8 (E)-hexa-1,3,5-triene c821078  
323 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
324 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
325 C6H8 1,3-Cyclohexadiene cyhexadiene13  
326 C6H8 1,4-Cyclohexadiene cyhexadiene14  
327 C6H8 3-Methylenecyclopentene c930267  
328 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
329 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
330 C6H10 1,3-Hexadiene, (E)- hexdi13e  
331 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
332 C6H10 1,4-Hexadiene, (E)- hexdi14t  
333 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
334 C6H10 1-Butyne, 3,3-dimethyl- c917920  
335 C6H10 1-Hexyne hexyne1  
336 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
337 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
338 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
339 C6H10 2-Hexyne c764352  
340 C6H10 Cyclopentene, 1-methyl- c693890  
341 C6H10 Cyclopentene, 3-methyl- c1120623  
342 C6H10 Cyclopentene, 4-methyl- c1759815  
343 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
344 C6H12 (E)-2-Hexene e2hexene  
345 C6H12 (E)-3-methylpent-2-ene c616126  
346 C6H12 (Z)-3-methylpent-2-ene c922623  
347 C6H12 2,3-dimethyl-but-2-ene tmeet  
348 C6H12 3-methylenepentane c760214  
349 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
350 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
351 C6H12 Cyclopentane, methyl- c96377  
352 C6H12 Ethylcyclobutane c4806615  
353 C6H14 Butane, 2,2-dimethyl- buta22  
354 C6H14 Butane, 2,3-dimethyl- buta23  
355 C6H14 Hexane hexane  
356 C6H14 Pentane, 2-methyl- penta2  
357 C6H14 Pentane, 3-methyl- penta3  
358 C4N2 2-Butynedinitrile c4n2  
359 C3H3N3 1,3,5-Triazine triazine135  
360 CH3N5 5-Aminotetrazole c4418615  
361 C4H4N2 1,3-Diazine diazine13  
362 C4H4N2 Pyrazine pyrazine  
363 C4H4N2 Pyridazine pyridazine  
364 C4H4N2 Succinonitrile c110612  
365 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
366 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
367 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
368 C5H5N E-2,4-pentadienenitrile bdcn  
369 C5H5N Pyridine pyridine  
370 C4H6N2 1H-Imidazole, 2-methyl- c693981  
371 C5H7N (E)-2-Pentenenitrile c26294984  
372 C5H7N (E)-3-Pentenenitrile c16529661  
373 C5H7N (Z)-2-Pentenenitrile c25899507  
374 C5H7N 1H-Pyrrole, 1-methyl- c96548  
375 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
376 C5H9N Butanenitrile, 2-methyl- c18936179  
377 C5H9N Pentanenitrile c110598  
378 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
379 C6H10 Bicyclo[3.1.0]hexane c285585  
380 C5H11N Cyclopentanamine cypentam  
381 C4H12N2 1,2-Butanediamine c4426486  
382 C4H12N2 2-Methyl-1,2-propanediamine c811938  
383 Li2CO3 Lithium Carbonate li2co3  
384 N2O4 Dinitrogen tetroxide n2o4  
385 C4H4O2 2(5H)-Furanone furanone  
386 C4H4O2 2-Oxetanone, 4-methylene- c674828  
387 C2H4N2O2 Oxalamide oxalamide  
388 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
389 C3H4S3 1,3-Dithiolane-2-thione c822388  
390 C4H5NO 3-Methylisoxazole isox3m  
391 C4H5NO Isoxazole, 5-methyl- c5765446  
392 C4H5NS 4-Methylthiazole c693958  
393 C2H5NO3 Nitric acid, ethyl ester c625581  
394 C5H6S Thiophene, 2-methyl- c554143  
395 C5H6S Thiophene, 3-methyl- c616444  
396 C4H6O2 2-Propenoic acid, methyl ester c96333  
397 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
398 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
399 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
400 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
401 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
402 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
403 CH6N4S Carbonothioic dihydrazide thiacarb  
404 C2H6N2O2 (E)-Azodioxymethane c37765154  
405 C2H6N2O2 Dimethylnitroamine c4164287  
406 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
407 C2H6O3S Sulfurous acid, dimethyl ester c616422  
408 C4H7NO Ethoxyacetonitrile etoaccn  
409 C4H7NO Methacrylamide c79390  
410 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
411 HCONH2CN2H4 formamide aminomethanimine dimer d13  
412 CH3CH(CH3)ONO Isopropyl nitrite c541424  
413 NH2COOC2H5 Urethane urethane  
414 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
415 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
416 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
417 NH2CONHC2H5 Urea, ethyl- c625525  
418 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
419 C4H8O2 1,4-Dioxane dioxan14  
420 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
421 C4H8OS s-Ethyl thioacetate c625605  
422 C3H8O3 1,2,3-Propanetriol glycerin  
423 C3H8O2S (Methylsulfonyl)ethane c594434  
424 C4H9NO Butanamide c541355  
425 C4H9NO Propanamide, 2-methyl- c563837  
426 C5H10O 2-Butanone, 3-methyl- c563804  
427 C5H10O 2H-Pyran, tetrahydro- c142687  
428 C5H10O 2-Pentanone mpk  
429 C5H10O Cyclopentanol c96413  
430 C5H10O Oxetane, 3,3-dimethyl- c6921353  
431 C5H10S 3-Ethylthio-1-propene c5296628  
432 C5H10S Cyclopentanethiol c1679078  
433 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
434 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
435 C4H10O2 1,1-Dimethoxyethane c534156  
436 C4H10O2 1,3-Butanediol budiol13  
437 C4H10O2 1,4-Butanediol budiol14  
438 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
439 C4H10OS Diethyl sulfoxide c70291  
440 C4H10S2 1,4-Butanedithiol budisl14  
441 C4H11NO Diethylhydroxylamine c3710847  
442 C5H12O 1-Butanol, 2-methyl- c137326  
443 C5H12O 1-Butanol, 3-methyl- c123513  
444 C5H12O 1-Pentanol pentanol1  
445 C5H12O 2-Butanol, 3-methyl- c598754  
446 C5H12O 2-Pentanol peol2  
447 C5H12O Butane, 1-methoxy- meobu  
448 C5H12O Propane, 1-ethoxy- proet  
449 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
450 C5H12S 1-Butanethiol, 2-methyl- c1878188  
451 C5H12S 1-Butanethiol, 3-methyl- c541311  
452 C5H12S 1-Pentanethiol c110667  
453 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
454 C5H12S 2-Butanethiol, 2-methyl- c1679090  
455 C5H12S 2-Butanethiol, 3-methyl- c2084186  
456 C5H12S Butane, 1-(methylthio)- c628295  
457 C5H12S Ethyl propyl sulfide c4110503  
458 C5H12S Propane, 2-(ethylthio)- c5145993  
459 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
460 CF3CN Acetonitrile, trifluoro- cf3cn  
461 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
462 B2F4 Diboron tetrafluoride b2f4  
463 C2F4 Tetrafluoroethylene c2f4  
464 C2F4+ Tetrafluoroethylene cation c2f4+  
465 C2FCl3 fluorotrichloroethene c2fcl3  
466 C2Cl4 Tetrachloroethylene c2cl4  
467 PCl5 Phosphorus pentachloride pcl5  
468 SbCl5 Antimony pentachloride sbcl5  
469 IF5 pentafluoroiodine if5  
470 CF3CHO trifluoroacetaldehyde cf3cho  
471 CCl3CHO trichloroacetaldehyde ccl3cho  
472 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
473 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
474 CF3COOH trifluoroacetic acid cf3cooh  
475 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
476 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
477 C4H8Cl2 1,4-Dichlorobutane c110565  
478 C4H8Cl2 Butane, 1,2-dichloro- c616217  
479 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
480 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
481 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
482 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
483 C5H11Cl Pentane, 1-chloro- pencl1  
484 C6H5CH3 toluene toluene  
485 C7H8 cycloheptatriene cht  
486 C7H8 Norbornadiene norbor  
487 C7H8 Quadricyclane qucy  
488 C7H16 3-methylhexane hex3m  
489 C6H7N 2-Methylpyridine mp  
490 C6H5NH2 aniline aniline  
491 C6H15N triethylamine tea  
492 N2O5 Dinitrogen pentoxide n2o5  
493 C6H5O phenoxy radical phenoxy  
494 C5H5NO 2(1H)-Pyridinone c72762006  
495 C5H5NO 2(3H)-Pyridinone c9000048  
496 C5H5NO 2(5H)-Pyridinone c9000037  
497 C5H5NO 2-Pyridinol c109104  
498 C5H5NO 3(2H)-Pyridinone c9000004  
499 C5H5NO 3(4H)-Pyridinone c9000026  
500 C5H5NO 3(6H)-Pyridinone c9000015  
501 C5H5NO 3-Pyridinol c109002  
502 C5H5NO 4(1H)-Pryidinone c9000060  
503 C5H5NO 4(3H)-Pryidinone c9000059  
504 C5H5NO 4-Pyridinol c626642  
505 C6H6O 2,4-Cyclohexadienone c24599573  
506 C6H5SH Benzenethiol phsh  
507 C4H8O2S Sulfolane sulfolane  
508 CH(C2H3)3 trivinyl methane tvm  
509 C6H12O hexanal c6h12o  
510 C3H7OC3H7 di-n-propyl ether propr  
511 CF3COF trifluoroacetyl fluoride cf3cof  
512 CF3COCl trifluoroacetyl chloride cf3cocl  
513 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
514 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
515 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
516 CCl3CHCl2 pentachloroethane ccl3chcl2  
517 C8H6 benzocyclobutadiene bcbd  
518 C8H6 Pentalene pentalene  
519 C8H8 cyclooctatetraene cot  
520 CH3C6H4CH3 meta-xylene mxylene  
521 CH3C6H4CH3 paraxylene pxylene  
522 C8H16 cyclooctane cyclooct  
523 (CH3)3CC(CH3)3 tetramethylbutane tmb  
524 C8H18 Octane c8h18  
525 C4O4-- squarate dianion c4o4--  
526 C6H4O2 parabenzoquinone pbq  
527 C4H4N2O2 Uracil uracil  
528 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
529 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
530 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
531 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
532 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
533 IF7 Iodine heptafluoride if7  
534 C6H4F2 metadifluorobenzene mdfb  
535 C9H8 Indene indene  
536 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
537 C9H20 Nonane nonane  
538 C5H4N4 purine purine  
539 C6H5NO2 Nitrobenzene c6h5no2  
540 CH3COC6H5 acetophenone acph  
541 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
542 C6H3F3 Benzene trifluoride 123 bzf3a  
543 C6N4 Tetracyanoethylene tcne  
544 C6N4- tetracyanoethylene anion tcne-  
545 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
546 C3F8 perfluoropropane c3f8  
547 Fe(CO)5 Iron pentacarbonyl ipc  
548 Fe(C5H5)2 ferrocene fecp2  
549 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
550 C12H8 Acenaphthylene acenaph  
551 C12H10 Heptalene heptalene  
552 C6H12O6 Inositol inositol  
553 C14H10 Anthracene anth  
554 C14H10 Phenanthrene phenanthrene  
555 C16H10 Pyrene pyrene  
556 C18H12 Tetracene tetracene  
557 C24H12 Coronene coronene  
558 C60 Buckminsterfullerene c60