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List of which calculations are completed at QCISD /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 He Helium atom 1SKh
11 He Helium atom   
12 He- Helium atom anion 2SKh
13 He+ Helium atom cation 2SKh
14 HeH+ Helium hydride cation 1ΣC∞v
15 He2+ helium diatomic cation 2ΣuD∞h
16 Li Lithium atom 2SKh
17 Li- Lithium atom anion 1SKh
18 Li+ Lithium atom cation 1SKh
19 Na Sodium atom 2SKh
20 Na- Sodium atom anion 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 cation 2SKh
29 Mg Magnesium atom 1SKh
30 Mg- Magnesium atom anion 2PKh
31 Mg+ Magnesium atom cation 2SKh
32 Ca Calcium atom 1SKh
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 CaH Calcium monohydride 2ΣC∞v
40 CaH+ Calcium monohydride cation 2ΣC∞v
41 TiH Titanium monohydride 4ΦC∞v
42 ZnH+ Zinc, protonated   
43 BeH2 beryllium dihydride 1ΣgD∞h
44 BeH2+ Beryllium dihydride cation 2ΣC∞v
45 BeH2+ Beryllium dihydride cation 2ΣuD∞h
46 BeH2+ Beryllium dihydride cation   
47 MgH2 magnesium dihydride 1ΣgD∞h
48 B Boron atom 2PKh
49 B Boron atom 4PKh
50 B+ Boron atom cation 1SKh
51 Al Aluminum atom 2PKh
52 Al- Aluminum atom anion 3PKh
53 Al+ Aluminum atom cation 1SKh
54 Sc Scandium atom 2DKh
55 Sc+ Scandium cation 3DKh
56 Ga Gallium atom 2P 
57 Ga- Gallium atom anion 3POh
58 Ga+ Gallium atom cation 1S 
59 BH Boron monohydride 1ΣC∞v
60 BH Boron monohydride 3ΠC∞v
61 BH- boron monohydride anion 2ΠC∞v
62 BH- boron monohydride anion 4ΣC∞v
63 BH+ boron monohydride cation 2ΣC∞v
64 AlH aluminum monohydride 1ΣC∞v
65 AlH- aluminum monohydride anion 2ΠC∞v
66 AlH+ aluminum monohydride cation 2ΣC∞v
67 ScH Scandium monohydride 1ΣC∞v
68 ScH+ Scandium monohydride cation 2ΣC∞v
69 GaH Gallium monohydride 1ΣC∞v
70 GaH+ Gallium monohydride cation 2ΣC∞v
71 BH2 boron dihydride 2A1C2v
72 BH2- boron dihydride anion 3B1C2v
73 BH2- boron dihydride anion 1A1C2v
74 BH2+ Boron dihydride cation 1ΣgD∞h
75 AlH2 aluminum dihydride 2A1C2v
76 AlH2- aluminum dihydride anion 1A1C2v
77 AlH2+ aluminum dihydride cation 1ΣgD∞h
78 BH3 boron trihydride 1A1'D3h
79 BH3- boron trihydride anion 2A2"D3h
80 BH3+ boron trihydride cation 2E'D3h
81 BH3+ boron trihydride cation 2B2C2v
82 BH3+ boron trihydride cation  C2v
83 AlH3 aluminum trihydride 1A1'D3h
84 AlH3- aluminum trihydride anion 2A2"D3h
85 AlH3- aluminum trihydride anion  C3v
86 AlH3+ aluminum trihydride cation 2ED3h
87 AlH3+ aluminum trihydride cation 2A1C2v
88 ScH3 Scandium trihydride 1A1'D3h
89 ScH3 Scandium trihydride 1A1C3v
90 GaH3 Gallium trihydride 1A1'D3h
91 BH4 borohydride 2B2C2v
92 BH4- borohydride anion 1A1Td
93 C Carbon atom 3P0Kh
94 C Carbon atom 3P1Kh
95 C- Carbon atom anion 2DKh
96 C+ Carbon atom cation 2PKh
97 Si Silicon atom 3PKh
98 Si Silicon atom 1SKh
99 Si- Silicon atom anion 4SKh
100 Si+ Silicon atom cation 2PKh
101 Ge Germanium atom 3PKh
102 Ge- Germanium anion 4SKh
103 Ge+ Germanium cation 2PKh
104 CH Methylidyne 2Π1/2C∞v
105 CH Methylidyne 4Σ-C∞v
106 CH- methylidyne anion 3ΣC∞v
107 CH+ Methylidyne cation 1ΣC∞v
108 SiH Silylidyne 2ΠC∞v
109 SiH- silicon monohydride anion 3ΣC∞v
110 SiH+ silicon monohydride cation 1ΣC∞v
111 GeH germylidene 2ΠC∞v
112 GeH+ Germaniun monohyrdide cation 1ΣC∞v
113 CH2 Methylene 3B1C2v
114 CH2 Methylene 3ΣGD∞h
115 CH2 Methylene 1A1C2v
116 CH2- methylene anion 2B1C2v
117 CH2+ methylene cation 2A1C2v
118 CH2+ methylene cation 2ΠD∞h
119 SiH2 silicon dihydride 1A1C2v
120 SiH2 silicon dihydride 3B1C2v
121 SiH2- silicon dihydride anion 2B1C2v
122 SiH2+ silicon dihydride cation 2A1C2v
123 GeH2 germylene 1A1C2v
124 GeH2- germylene anion 2B1C2v
125 CH3 Methyl radical 2A1D3h
126 CH3- methyl anion 1A1C3v
127 CH3+ methyl cation 1A1'D3h
128 SiH3 Silyl radical 2A1C3v
129 SiH3- Silyl anion 1A1C3v
130 SiH3+ Silyl cation 1A1'D3h
131 GeH3 Germyl radical 2A1C3v
132 GeH3+ germyl cation 1A1'D3h
133 CD4 methane-d4 1A1Td
134 CH2D2 methane-d2 1A1C2v
135 CH3D methane-d 1A1C3v
136 CH4 Methane 1A1Td
137 CH4- Methane anion 2A1Td
138 CH4- Methane anion 2A1C3v
139 CH4+ Methane cation 2B1C2v
140 CH4+ Methane cation 2T2Td
141 CH4+ Methane cation 2B2D2d
142 CHD3 methane-d3 1A1C3v
143 SiH2D2 silane-d2   
144 SiH4 Silane 1A1Td
145 GeH4 Germane 1A1Td
146 SiH5+ Silane, protonated   
147 N Nitrogen atom 4SKh
148 N- Nitrogen atom anion 3SKh
149 N+ Nitrogen atom cation 3PKh
150 P Phosphorus atom 4SKh
151 P- Phosphorus atom anion 3PKh
152 P+ Phosphorus atom cation 3PKh
153 V Vanadium atom 4FKh
154 V+ Vanadium atom cation 5DKh
155 As Arsenic atomic 4SKh
156 As- Arsenic anion 3PKh
157 As+ Arsenic cation 3PKh
158 NH Imidogen 3Σ-C∞v
159 NH Imidogen 1Σ+C∞v
160 NH- Imidogen anion 2ΠC∞v
161 NH+ imidogen cation 2ΠC∞v
162 PH phosphorus monohydride 3Σ-C∞v
163 PH phosphorus monohydride 1ΔC∞v
164 PH- phosphorus monohydride anion 2ΠC∞v
165 PH+ phosphorus monohydride cation 2ΠC∞v
166 AsH Arsenic monohydride 3ΣC∞v
167 AsH Arsenic monohydride 1ΣC∞v
168 AsH+ Arsenic monohydride cation 2ΠC∞v
169 ND2 Amidogen-d2 2B1C2v
170 NH2 Amino radical 2B1C2v
171 NH2- amino anion 1A1C2v
172 NH2+ Amino cation 3B1C2v
173 NH2+ Amino cation 1A1C2v
174 PH2 Phosphino radical 2B1C2v
175 PH2- Phosphino anion 1A1C2v
176 PH2+ Phosphino cation 1A1C2v
177 AsH2 Arsenic dihydride 2A1C2v
178 AsH2+ Arsenic dihydride cation 1A1C2v
179 ND3 Ammonia-d3 1A1C3v
180 NH3 Ammonia 1A1C3v
181 NH3- Ammonia anion 2A1C3v
182 NH3+ ammonia cation 2A2"D3h
183 PH3 Phosphine 1A1C3v
184 PH3+ Phosphine cation 2A1C3v
185 AsH3 Arsine 1A1C3v
186 AsH3+ Arsine cation 2A1C3v
187 AsH4+ Arsonium   
188 NH4 Ammonium radical   
189 NH4+ ammonium cation 1A1Td
190 PH4 Phosphoranyl radical   
191 PH4+ phosphonium cation   
192 O Oxygen atom 3SKh
193 O- Oxygen atom anion 2PKh
194 O+ Oxygen atom cation 4SKh
195 S Sulfur atom 3PKh
196 S Sulfur atom   
197 S- Sulfur atom anion 2PKh
198 S+ Sulfur atom cation 4SKh
199 Se Selenium atom 3PKh
200 Se- Selenium atom anion 2PKh
201 Se+ Selenium atom cation 4SKh
202 DO Hydroxyl-d 2ΠC∞v
203 OH Hydroxyl radical 2ΠC∞v
204 OH- hydroxide anion 1ΣC∞v
205 OH+ hydoxyl cation 3ΣC∞v
206 OH+ hydoxyl cation 1ΣC∞v
207 DS Mercapto-d 2ΠC∞v
208 HS Mercapto radical 2ΠC∞v
209 HS- mercapto anion 1ΣC∞v
210 HS+ sulfur monohydride cation 3ΣC∞v
211 CrH Chromium hydride 6ΣC∞v
212 CrH+ Chromium hydride cation 5ΣC∞v
213 HSe Selenium monohydride 2ΠC∞v
214 HSe- selenium monohydride anion 1ΣC∞v
215 HSe+ selenium monohydride cation 3ΣC∞v
216 HSe+ selenium monohydride cation 1ΣC∞v
217 D2O Deuterium oxide 1A1C2v
218 H2O Water 1A1C2v
219 H2O- water anion 2A1C2v
220 H2O- water anion 2A'Cs
221 H2O+ water cation 2B1C2v
222 HDO Water-d1 1A1C2v
223 D2S Hydrogen sulfide-d2 1A1C2v
224 H2S Hydrogen sulfide 1A1C2v
225 H2S- Hydrogen sulfide anion 2A'Cs
226 H2S+ Hydrogen sulfide cation 2B1C2v
227 H2Se Hydrogen selenide 1A1C2v
228 H2Se+ Hydrogen selenide cation 2B1C2v
229 H3O+ hydronium cation 1A1C3v
230 H3S+ Sulfonium cation 1A1C3v
231 H3Se+ Hydrogen Selenide, protonated 1A1C3v
232 F Fluorine atom 2PKh
233 F- Fluorine atom anion 1SKh
234 F+ Fluorine atom cation 3SKh
235 F+ Fluorine atom cation 1DKh
236 Cl Chlorine atom 2PKh
237 Cl- Chlorine atom anion 1SKh
238 Cl+ Chlorine atom cation 3PKh
239 Cl+ Chlorine atom cation 1DKh
240 Br Bromine atom 2PKh
241 Br- Bromine atom anion 1SKh
242 Br+ Bromine atom cation 3PKh
243 DF Hydrofluoric acid-d 1ΣC∞v
244 HF Hydrogen fluoride 1ΣC∞v
245 HF- hydrogen fluoride anion 2ΣC∞v
246 HF+ hydrogen fluoride cation 2ΠC∞v
247 DCl Hydrochloric acid-d 1ΣC∞v
248 HCl Hydrogen chloride 1ΣC∞v
249 HCl- hydrogen chloride anion 2ΣC∞v
250 HCl+ hydrogen chloride cation 2ΠC∞v
251 HBr hydrogen bromide 1ΣC∞v
252 HBr- hydrogen bromide anion 2ΣC∞v
253 HBr+ hydrogen bromide cation 2ΠC∞v
254 H2Cl+ dihydrogen monochloride cation 1A1C2v
255 H2Br+ protonated hydrogen bromide 2A1C2v
256 Ne Neon atom 1SKh
257 Ne Neon atom   
258 Ne- Neon atom anion 2SKh
259 Ne+ Neon atom cation 2PKh
260 Ar Argon atom 1SKh
261 Ar- Argon atom anion 2SKh
262 Ar+ Argon atom cation 2PKh
263 Kr Krypton atom 1SKh
264 Kr+ Krypton cation 2PKh
265 HeLi+ Helium Lithium cation   
266 NeH neon hydrogen 2ΣC∞v
267 NeH+ neon hydrogen cation 1ΣC∞v
268 ArH+ Argon hydride cation 1ΣC∞v
269 KrH+ Protonated Krypton 1ΣC∞v
270 H2Ar H2 Ar dimer 1ΣC∞v
271 Li2 Lithium diatomic 1ΣgD∞v
272 Li2- lithium diatomic anion 2ΣuD∞h
273 Li2+ lithium diatomic cation 2ΣgD∞h
274 NaLi lithium sodium 1ΣC∞v
275 NaLi- lithium sodium anion 2ΣC∞v
276 NaLi+ lithium sodium cation 2ΣC∞v
277 Na2 Sodium diatomic 1ΣgD∞h
278 Na2- sodium diatomic anion 2ΣuD∞h
279 Na2+ sodium diatomic cation 2ΣgD∞h
280 LiBe Lithium Beryllium 2ΣC∞v
281 LiMg Lithium magnesium 2ΣC∞v
282 NaBe Sodium Beryllium 2ΣC∞v
283 NaMg Sodium Magnesium 2ΣC∞v
284 Be2 Beryllium diatomic 1ΣgD∞h
285 Be2 Beryllium diatomic 3ΠgD∞h
286 Be2- Beryllium diatomic anion 2ΠuD∞h
287 Be2+ Beryllium diatomic cation 2ΣuD∞h
288 BeMg Beryllium Magnesium 1ΣC∞v
289 Mg2 Magnesium diatomic 1ΣgD∞h
290 Mg2- magnesium diatomic anion 2ΠUD∞h
291 Mg2+ magnesium diatomic cation 2ΣuD∞h
292 Ca2 Calcium diatomic 1ΣGD∞h
293 LiB Lithium boride 3ΠC∞v
294 LiAl Lithium Aluminum   
295 NaAl Sodium aluminum 1ΣC∞v
296 BeB Beryllium monoboride 2ΠC∞v
297 B2 Boron diatomic 3ΣgD∞h
298 B2 Boron diatomic 1ΣgD∞h
299 B2 Boron diatomic 5ΣuD∞h
300 B2- Boron diatomic anion 4ΣgD∞h
301 B2+ Boron diatomic cation 2ΠD∞h
302 BAl Boron Aluminum 3ΣC∞v
303 Al2 Aluminum diatomic 3ΣgD∞h
304 Al2 Aluminum diatomic 1ΣgD∞h
305 Al2- aluminum diatomic anion 4ΣgD∞h
306 Al2+ aluminum diatomic cation 2ΣgD∞h
307 BGa Boron Gallium 3ΣC∞v
308 AlGa Aluminum Gallium 3ΣC∞v
309 AlGa Aluminum Gallium 1ΣC∞v
310 Ga2 Gallium diatomic 3Piu 
311 HBBH Diborane(2) 3ΣGD∞h
312 LiBH4 Lithium borohydride 1A1C3v
313 B2H4 Diborane(4) D2d 1A1D2d
314 HBHHBH Diborane(4) C2V 1A1C2v
315 B2H6 Diborane 1AgD2h
316 B2H6+ Diborane cation   
317 Al2H6 dialane 1AGD2h
318 Ga2H6 digallane 1AGD2h
319 LiC Lithium Carbide 4ΣC∞v
320 BeC Beryllium Carbide 3Σ-C∞v
321 BeC Beryllium Carbide   
322 CaC Calcium monocarbide   
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 Ge2 Germanium diatomic 1ΣGD∞h
350 C2H Ethynyl radical 2ΣC∞v
351 C2H- Ethynyl anion 1ΣC∞v
352 C2H+ Ethynyl cation 3ΠC∞v
353 C2H+ Ethynyl cation 1ΣC∞v
354 C2H2 Acetylene 1ΣgD∞h
355 C2H2+ acetylene cation 2ΠuD∞h
356 C2H2+ acetylene cation   
357 CCH2 vinylidene 1A1C2v
358 CCH2 vinylidene 3B2C2v
359 H2CC- vinylidene anion   
360 HCCH- acetylene anion   
361 HCCH- acetylene anion   
362 Si2H2 disilyne   
363 Si2H2 disilyne   
364 Si2H2 disilyne   
365 Si2H2 disilyne   
366 CH3Li methyl lithium 1A1C3v
367 CH2BH methyleneborane 1A1C2v
368 C2H3 vinyl 2A'Cs
369 C2H3- vinyl anion 1A'Cs
370 C2H3+ vinyl cation 1A1C2V bridging H
371 C2H3+ vinyl cation 1A1C2V HCCH2
372 C2H4 Ethylene 1AgD2h
373 C2H4- Ethylene anion 2B2gD2h
374 C2H4- Ethylene anion 2AgC2h
375 C2H4+ Ethylene cation 2B3uD2h
376 C2H4+ Ethylene cation 2B3D2
377 CH3CH methylmethylene 3A"Cs
378 CH2SiH2 silaethylene 1A1C2v
379 Si2H4 Disilene   
380 Si2H4 Disilene   
381 Si2H4 Disilene   
382 CH3BH2 methylborane 1A'Cs
383 C2H5 Ethyl radical 2A'Cs
384 C2H5- Ethyl anion 1A'Cs
385 C2H5+ Ethyl cation 1A1C2v
386 C2H6 Ethane 1A1gD3d
387 C2H6 Ethane 1A1'D3h
388 C2H6+ ethane cation 2BgC2h
389 C2H6+ ethane cation 2AgCi
390 CH3SiH3 methyl silane 1A1C3
391 Si2H6 disilane 1EuD3d
392 GeH3CH3 methyl germane 1A1C3v
393 C2H7+ Ethane, protonated 1AC2
394 LiN Lithium Nitride 3ΣC∞v
395 LiN Lithium Nitride 1ΣC∞v
396 LiN+ Lithium Nitride cation 4ΣC∞v
397 LiP Lithium monophosphide   
398 LiP Lithium monophosphide   
399 BeN Beryllium mononitride 4ΣC∞v
400 BeN Beryllium mononitride 2ΠC∞v
401 BeN- Beryllium mononitride anion 1ΣC∞v
402 BeN+ Beryllium mononitride cation 3ΣC∞v
403 BeN+ Beryllium mononitride cation 1ΣC∞v
404 MgN Magnesium Nitride   
405 MgN Magnesium Nitride   
406 BN- boron nitride anion 2ΣC∞v
407 AlN- aluminum mononitride anion 2ΣC∞v
408 AlN+ aluminum mononitride cation 2ΠC∞v
409 BP Boron monophosphide 3ΠC∞v
410 BP Boron monophosphide 1ΣC∞v
411 AlP Aluminum monophosphide 3ΣC∞v
412 AlP Aluminum monophosphide 3ΠC∞v
413 AlP Aluminum monophosphide 1ΣC∞v
414 GaN Gallium mononitride 3ΠC∞v
415 GaN Gallium mononitride 1ΣC∞v
416 GaP Gallium monophosphide 3ΣC∞v
417 GaP Gallium monophosphide 1ΣC∞v
418 GaAs Gallium arsenide 3Π 
419 GaAs Gallium arsenide 1Σ 
420 BN boron nitride 3ΠC∞v
421 BN boron nitride 1ΣC∞v
422 BN+ boron nitride cation 2ΠC∞v
423 AlN Aluminum nitride 3ΠiC∞v
424 AlN Aluminum nitride 1ΣC∞v
425 CN Cyano radical 2ΣC∞v
426 CN- cyanide anion 1ΣC∞v
427 CN+ Cyano cation 1ΣC∞v
428 CP Carbon monophosphide 2ΣC∞v
429 CP- carbon monophosphide anion 1ΣC∞v
430 CP+ carbon monophosphide cation 3ΣC∞v
431 CP+ carbon monophosphide cation 1ΣC∞v
432 SiN Silicon nitride 2ΣC∞v
433 SiN- silicon mononitride anion 1ΣC∞v
434 SiN+ silicon mononitride cation 3ΠC∞v
435 SiP Silicon monophosphide 2ΠC∞v
436 SiP- Silicon monophosphide anion 1ΣC∞v
437 SiP+ Silicon monophosphide cation 3ΣC∞v
438 SiP+ Silicon monophosphide cation 1ΣC∞v
439 N2 Nitrogen diatomic 1ΣgD∞h
440 N2 Nitrogen diatomic   
441 N2- nitrogen diatomic anion 2ΠgD∞h
442 N2+ diatomic nitrogen cation 2ΣgD∞h
443 PN Phosphorus mononitride 1ΣC∞v
444 PN- phosphorus nitride anion 2ΠC∞v
445 PN+ phosphorus nitride cation 2ΠC∞v
446 P2 Phosphorus diatomic 1ΣgD∞h
447 P2- phosphorus diatomic anion 2ΠgD∞h
448 P2+ phosphorus diatomic cation 2ΠUD∞h
449 AsN Arsenic mononitride 1ΣC∞v
450 AsP Arsenic monophosphide 1ΣC∞v
451 As2 Arsenic diatomic 1ΣgD∞h
452 HNB hydrogen nitrogen boron 2ΣC∞v
453 HNC hydrogen isocyanide 1ΣC∞v
454 HCN Hydrogen cyanide 1ΣC∞v
455 HCN- Hydrogen cyanide anion 2A'Cs
456 HCN+ hydrogen cyanide cation 2ΠC∞v
457 HNC+ hydrogen isocyanide cation   
458 HCP Phosphaethyne 1ΣC∞v
459 HCP+ Phosphaethyne cation   
460 NNH Dinitrogen monohydride 2A'Cs
461 NNH+ Dinitrogen monohydride cation 1ΣC∞v
462 HPO Hydrogen phosphorus oxide 1A'Cs
463 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
464 LiNH2 lithium amide   
465 HBNH Boranimine 1ΣC∞v
466 CNH2 Aminomethylidyne radical 2B2C2v
467 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
468 H2CN Dihydrogen cyanide radical 2B2C2v
469 H2CN+ hydrocyanonium cation 1A1C2v
470 HCNH methyleneazane 2A'CS cis
471 HCNH methyleneazane 2A'CS trans
472 HCNH+ N-protonated HCN 1ΣC∞v
473 H2NN Isodiazene   
474 N2H2 (E)-diazene 1AgC2h
475 N2H2 (Z)-Diazene 1A1C2v
476 N2H2+ trans-diazene cation 2AGC2h
477 CH2NH Methanimine 1A'Cs
478 CH2NH+ Methanimine cation   
479 CHNH2 aminomethylene   
480 CHNH2+ Aminocarbene cation   
481 CH2PH Phosphaethene 1A'Cs
482 BH2NH2 Boranamine   
483 CH2NH2+ methyleneamine cation 1A1C2v
484 N2H4 Hydrazine 1AC2
485 N2H4+ hydrazine cation 2AGC2h
486 P2H4 Diphosphine 1AC2
487 CH3NH2 methyl amine 1A'Cs
488 CH3NH2+ methyl amine cation 2A'Cs
489 CH3PH2 Methyl phosphine 1A'Cs
490 SiH3NH2 Silane, amino   
491 N2H5+ protonated hydrazine 1A'Cs
492 BH3PH3 borane phosphine   
493 BH3NH3 borane ammonia 1A1C3v
494 CH3NH3 methyl ammonium radical 2A1C3v
495 CH3NH3+ protonated methylamine 1A1C3v
496 CH3PH3+ methyl phosphine, protonated 1A1C3v
497 NH3NH3 Ammonia Dimer 1AgC2h
498 NH3NH3 Ammonia Dimer 1A'Cs
499 N2H7+ ammonia ammonium dimer   
500 LiO lithium oxide 2ΣC∞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 cation 3ΣC∞v
508 NaS Sodium sulfide 2ΠC∞v
509 LiSe Lithium monoselenide   
510 BeO beryllium oxide 1ΣC∞v
511 BeO- Beryllium monoxide anion 2ΣC∞v
512 BeO+ Beryllium monoxide cation 2ΠC∞v
513 BeS beryllium sulfide 1ΣC∞v
514 MgO magnesium oxide 1Σ+C∞v
515 MgO- magnesium oxide anion 2ΣC∞v
516 MgO+ magnesium oxide cation 2ΠC∞v
517 CaO Calcium monoxide 1ΣC∞v
518 MgS magnesium sulfide 1ΣC∞v
519 MgS- magnesium sulfide anion 2ΣC∞v
520 MgS+ magnesium sulfide cation 2ΠC∞v
521 CaS Calcium sulfide 1ΣC∞v
522 ZnS Zinc sulfide 1Σ+C∞v
523 BeS- Beryllium monosulfide anion 2ΣC∞v
524 BeS+ Beryllium monosulfide cation 2ΠC∞v
525 BO boron monoxide 2ΣC∞v
526 BO- boron monoxide anion 1ΣC∞v
527 AlO Aluminum monoxide 2ΣC∞v
528 AlO- Aluminum monoxide anion 1ΣC∞v
529 AlO+ aluminum monoxide cation 1ΣC∞v
530 BS boron sulfide 2ΣC∞v
531 BS- boron monosulfide anion 1ΣC∞v
532 BS+ boron monosulfide cation 1ΣC∞v
533 AlS Aluminum sulfide 2ΣC∞v
534 AlS- aluminum monosulfide anion 1ΣC∞v
535 AlS+ aluminum monosulfide cation 1ΣC∞v
536 ScO Scandium monoxide 2ΣC∞v
537 GaO Gallium monoxide 2ΣC∞v
538 GaS Gallium monosulfide   
539 BO+ boron monoxide cation 1ΣC∞v
540 CO Carbon monoxide 1ΣC∞v
541 CO Carbon monoxide 3ΠC∞v
542 CO- carbon monoxide anion 2ΠC∞v
543 CO+ carbon monoxide cation 2ΣC∞v
544 CS carbon monosulfide 1ΣC∞v
545 CS- carbon monosulfide anion 2ΠC∞v
546 CS+ carbon monosulfide cation 2ΣC∞v
547 SiO Silicon monoxide 1ΣC∞v
548 SiO- silicon monoxide anion 2ΠC∞v
549 SiO+ silicon monoxide cation 2ΣC∞v
550 SiS silicon monosulfide 1ΣC∞v
551 SiS- silicon monosulfide anion 2ΠC∞v
552 SiS+ silicon monosulfide cation 2ΣC∞v
553 TiO Titanium monoxide 3ΔC∞v
554 CSe Carbon monoselenide 1ΣC∞v
555 CSe- Carbon monoselenide anion 2ΠC∞v
556 CSe+ Carbon monoselenide cation 2ΣC∞v
557 GeO Germanium monoxide 1ΣC∞v
558 GeO+ Germanium monoxide cation 2ΣC∞v
559 GeS Germanium monosulfide 1ΣC∞v
560 SiSe Silicon Monoselenide   
561 SiSe+ Silicon Monoselenide cation   
562 GeSe Germanium monoselenide   
563 NO Nitric oxide 2ΠC∞v
564 NO- nitric oxide anion 3ΣC∞v
565 NO- nitric oxide anion 1ΔC∞v
566 NO+ nitric oxide cation 1ΣC∞v
567 NS Mononitrogen monosulfide 2ΠC∞v
568 NS- nitrogen sulfide anion 3ΣC∞v
569 NS- nitrogen sulfide anion 1ΣC∞v
570 NS+ nitrogen sulfide cation 1ΣC∞v
571 PO Phosphorus monoxide 2ΠC∞v
572 PO- phosphorus monoxide anion 3ΣC∞v
573 PO+ phosphorus monoxide cation 1ΣC∞v
574 PS phosphorus sulfide 2ΣC∞v
575 PS- phosphorus monosulfide anion 3ΣC∞v
576 PS- phosphorus monosulfide anion 1ΣC∞v
577 PS+ phosphorus monosulfide cation 1ΣC∞v
578 VO Vanadium monoxide 4Σ- 
579 AsO Arsenic monoxide 2ΠC∞v
580 NSe Nitrogen monoselenide 2ΠC∞v
581 AsS Arsenic monosulfide 2ΠC∞v
582 PSe Phosphorus monoselenide 2ΠC∞v
583 AsSe Arsenic monoselenide 2ΠC∞v
584 O2 Oxygen diatomic 3ΣgD∞h
585 O2 Oxygen diatomic 1ΔgD∞h
586 O2- oxygen diatomic anion 2ΠD∞h
587 O2-- dioxygen dianion   
588 O2+ diatomic oxygen cation 2ΠgD∞h
589 SO Sulfur monoxide 3ΣC∞v
590 SO Sulfur monoxide 1ΣC∞v
591 SO- sulfur monoxide anion 2ΠC∞v
592 SO+ sulfur monoxide cation 2ΠC∞v
593 S2 Sulfur diatomic 3ΣgD∞h
594 S2 Sulfur diatomic 1ΣD∞h
595 S2- sulfur diatomic anion 2ΠD∞h
596 S2+ sulfur diatomic cation 2ΠD∞h
597 SeO Selenium monoxide 3ΣC∞v
598 SeO Selenium monoxide 1?C∞v
599 SeO- selenium monoxide anion 2ΠC∞v
600 SeO+ selenium monoxide cation 2ΠC∞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 NaOH sodium hydroxide 1ΣC∞v
609 BeOH beryllium monohydroxide 2A'Cs
610 BeOH beryllium monohydroxide 2ΣC∞v
611 MgOH magnesium hydroxide 2A'Cs
612 HBO Boron hydride oxide 1ΣC∞v
613 HBS hydrogen boron sulfide 1ΣC∞v
614 COH Hydroxymethylidyne   
615 COH+ Carbon Monoxide, protonated 1ΣC∞v
616 HCO Formyl radical 2A'Cs
617 HCO- formyl anion 1A'Cs
618 HCO+ Formyl cation 1ΣC∞v
619 HCS Thioformyl radical 2A'Cs
620 HCS- Thioformyl anion 1A'Cs
621 HCS+ Thioformyl cation 1ΣC∞v
622 HNO Nitrosyl hydride 1A'Cs
623 HNO- Nitrosyl hydride anion 2A"Cs
624 HNO+ Nitrosyl hydride cation 2A'Cs
625 NOH Hydroxyimidogen 3A"Cs
626 NOH+ O-protonated nitric oxide 2A'Cs
627 HNS Sulfur imide 1A'Cs
628 HNS- Sulfur imide anion 2ACs
629 HO2 Hydroperoxy radical 2A"Cs
630 HO2- Hydroperoxy anion 1A'Cs
631 HO2+ Hydroperoxy cation 3A"Cs
632 HO2+ Hydroperoxy cation 1A'Cs
633 HSO+ Sulfur Monoxide, S-protonated   
634 SOH Sulfur Hydroxide   
635 SOH+ Sulfur Monoxide, protonated   
636 HS2 Thiosulfeno radical 2A"Cs
637 H2CO Formaldehyde 1A1C2v
638 H2CO- formaldehyde anion 2A'Cs
639 H2CO- formaldehyde anion   
640 H2CO+ formaldehyde cation 2B2C2v
641 HOCH hydroxycarbene 1A'CS trans
642 HOCH hydroxycarbene 1A'CS cis
643 H2CS Thioformaldehyde 1A1C2v
644 H2CS- thioformaldehyde anion   
645 H2CS- thioformaldehyde anion   
646 H2CS+ thioformaldehyde cation 2B2C2v
647 H2CSe Selenoformaldehyde   
648 H2NO nitroxide 2B1C2v
649 H2NO nitroxide 2A'Cs
650 H2O2 Hydrogen peroxide 1AC2
651 H2O2 Hydrogen peroxide 1AgC2h
652 H2O2+ Hydrogen peroxide cation 2BgC2h
653 H2O2+ Hydrogen peroxide cation 2A1C2v
654 H2OO water oxide   
655 HOSH hydrogen thioperoxide   
656 H2S2 Disulfane 1AC2
657 H2S2+ hydrogen disulfide cation 2BgC2h
658 H2Se2 hydrogen diselenide   
659 CH2OH Hydroxymethyl radical 2AC1
660 CH2OH+ hydroxymethyl cation 1A'Cs
661 CH3O Methoxy radical 2A'C1
662 CH3O- methoxy anion 1A1C3v
663 CH3O+ Methoxy cation 3A1C3v
664 CH3S thiomethoxy 2A'C3v
665 H2CSH+ Thioformaldehyde, protonated 1A'Cs
666 NH2OH hydroxylamine 1A'Cs
667 NH2OH+ Hydroxylamine cation   
668 NH3O Ammonia Oxide 1A1C3v
669 H2POH Phosphinous acid 1A1'CS trans
670 H2POH Phosphinous acid 1A1'CS cis
671 H3PO Phosphine oxide 1A1C3v
672 NH2SH Thiohydroxylamine   
673 NH2SH Thiohydroxylamine   
674 NH3S sulfidoazane   
675 H3O2+ hydrogen peroxide, protonated 1A'Cs
676 CH3OH Methyl alcohol 1A'Cs
677 CH3OH- Methyl alcohol anion 2A'Cs
678 CH3OH- Methyl alcohol anion 2A'CS eclipsed
679 CH3OH+ Methyl alcohol cation 2A"Cs
680 CH3OH+ Methyl alcohol cation 2AC1
681 CH3SH Methanethiol 1A'Cs
682 CH3SH+ Methanethiol cation 2A"Cs
683 SiH3OH silanol   
684 CH3SeH Methane selenol 1A'Cs
685 NH2OH2+ protonated hydroxylamine   
686 NH3OH+ N-protonated hydroxylamine   
687 H2OH2O water dimer 1A'Cs
688 CH3OH2+ Methanol, protonated 1A'Cs
689 CH3SH2+ protonated methylsulfide 1A'Cs
690 H2ONH3 Water Ammonia Dimer 1A'C1
691 H5O2+ Dihydroxonium ion 1AC2
692 LiF lithium fluoride 1ΣC∞v
693 LiCl lithium chloride 1ΣC∞v
694 LiCl- lithium chloride anion 2ΣC∞v
695 LiCl+ lithium chloride cation 2ΠC∞v
696 NaF sodium fluoride 1ΣC∞v
697 NaF- sodium fluoride anion 2ΣC∞v
698 NaF+ sodium fluoride cation 2ΣC∞v
699 NaCl Sodium Chloride 1ΣC∞v
700 NaCl- sodium chloride anion 2ΣC∞v
701 NaCl+ sodium chloride cation 2ΠC∞v
702 LiBr Lithium Bromide 1ΣC∞v
703 LiBr- lithium bromide anion 2ΣC∞v
704 LiBr+ lithium bromide cation 2ΠC∞v
705 NaBr Sodium Bromide 1ΣC∞v
706 NaBr- sodium bromide anion 2ΣC∞v
707 NaBr+ sodium bromide cation 2ΠC∞v
708 LiF- lithium fluoride anion 2ΣC∞v
709 LiF+ lithium fluoride cation 2ΠC∞v
710 BeF Beryllium monofluoride 2ΣC∞v
711 BeF- Beryllium monofluoride anion 1ΣC∞v
712 BeF+ Beryllium monofluoride cation 1ΣC∞v
713 BeCl beryllium monochloride 2ΣC∞v
714 MgF Magnesium monofluoride 2ΣC∞v
715 MgF- magnesium fluoride anion 1ΣC∞v
716 MgF+ magnesium fluoride cation 1ΣC∞v
717 MgCl magnesium monochloride 2ΣC∞v
718 MgCl- magnesium monochloride anion 1ΣC∞v
719 MgCl+ magnesium monochloride cation 1ΣC∞v
720 TiCl Titanium Monochloride 4ΣC∞v
721 ZnF Zinc monofluoride 2ΣC∞v
722 CaBr Calcium monobromide   
723 BeCl- beryllium monochloride anion 1ΣC∞v
724 BeCl+ beryllium monochloride cation 1ΣC∞v
725 BF Boron monofluoride 1ΣC∞v
726 BF- Boron monofluoride anion 2ΠC∞v
727 BF+ Boron monofluoride cation 2ΣC∞v
728 AlF Aluminum monofluoride 1Σ+C∞v
729 AlF- Aluminum monofluoride anion 2ΠC∞v
730 AlF+ Aluminum monofluoride cation 2ΣC∞v
731 BCl boron monochloride 1ΣC∞v
732 BCl- boron monochloride anion 2ΠC∞v
733 BCl+ boron monochloride cation 2ΣC∞v
734 AlCl Aluminum monochloride 1ΣC∞v
735 AlCl- aluminum monochloride anion 2ΠC∞v
736 AlCl+ aluminum monochloride cation 2ΣC∞v
737 ScF Scandium monofluoride 1ΣC∞v
738 BBr Boron monobromide 1ΣC∞v
739 GaF Gallium monofluoride 1ΣC∞v
740 GaF+ Gallium monofluoride cation 2ΣC∞v
741 AlBr Aluminum monobromide   
742 GaCl Gallium monochloride 1ΣGC∞v
743 GaCl+ Gallium monochloride cation 2ΣC∞v
744 GaBr Gallium monobromide   
745 CF Fluoromethylidyne 2ΠC∞v
746 CF- carbon monofluoride anion 3ΣC∞v
747 CF- carbon monofluoride anion 1ΣC∞v
748 CF+ carbon monofluoride cation 1ΣC∞v
749 CCl carbon monochloride 2ΠC∞v
750 CCl- carbon monochloride anion 3ΣC∞v
751 CCl+ carbon monochloride cation 1ΣC∞v
752 SiF silicon monofluoride 2ΠC∞v
753 SiF- silicon monofluoride anion 3ΣC∞v
754 SiF+ silicon monofluoride cation 1ΣC∞v
755 SiCl Clorosilylidyne 2ΠC∞v
756 SiCl- silicon monochloride anion 3ΣC∞v
757 SiCl+ silicon monochloride cation 1ΣC∞v
758 CBr Carbon monobromide 2ΠC∞v
759 GeF Germanium monofluoride 2ΠC∞v
760 GeF+ Germanium monofluoride cation 1ΣC∞v
761 GeCl Germanium monochloride 2ΠC∞v
762 GeCl+ Germanium monochloride cation   
763 SiBr Silicon monobromide 2ΠC∞v
764 SiBr+ Silicon monobromide cation   
765 NF nitrogen fluoride 3ΣC∞v
766 NF nitrogen fluoride 1ΣC∞v
767 NF- nitrogen monofluorine anion 2ΠC∞v
768 NF+ nitrogen monofluoirde cation 2ΠC∞v
769 NCl nitrogen monochloride 3ΣC∞v
770 NCl nitrogen monochloride 1ΣC∞v
771 NCl- nitrogen monochloride anion 2ΠC∞v
772 NCl+ nitrogen monochloride cation 2ΠC∞v
773 PF phosphorus monofluoride 3ΣC∞v
774 PF phosphorus monofluoride 1ΔC∞v
775 PF- phosphorus monofluoride anion 2ΠC∞v
776 PF+ phosphorus monofluoride cation 2ΠC∞v
777 PCl phosphorus chloride 3ΣC∞v
778 PCl phosphorus chloride 1ΣC∞v
779 PCl- phosphorus monochloride anion 2ΠC∞v
780 PCl+ phosphorus monochloride cation 2ΠC∞v
781 AsF Arsenic monofluoride 3ΣC∞v
782 AsF Arsenic monofluoride 1ΔC∞v
783 NBr nitrogen monobromide 3Σ-C∞v
784 AsCl Arsenic monochloride 3ΣC∞v
785 PBr Phosphorus monobromide   
786 FO Oxygen monofluoride 2ΠC∞v
787 FO- flourine oxide anion 1ΣC∞v
788 FO+ fluorine monoxide cation 3ΣC∞v
789 ClO Monochlorine monoxide 2ΠC∞v
790 ClO- chlorine monoxide anion 1ΣC∞v
791 ClO+ chlorine monoxide cation 3ΣC∞v
792 ClO+ chlorine monoxide cation 1ΣC∞v
793 SF Monosulfur monofluoride 2ΠC∞v
794 SF- sulfur monofluoride anion 1ΣC∞v
795 SF+ sulfur monofluoride cation 3ΣC∞v
796 SF+ sulfur monofluoride cation 1ΣC∞v
797 SCl sulfur monochloride 2ΠC∞v
798 SCl- sulfur monochloride anion 1ΣC∞v
799 SCl+ sulfur monochloride cation 3ΣgC∞v
800 SCl+ sulfur monochloride cation 1ΣC∞v
801 BrO Bromine monoxide 2ΠC∞v
802 BrO- Bromine monoxide anion 1ΣC∞v
803 BrO+ Bromine monoxide cation   
804 SeF Selenium monofluoride 2ΠC∞v
805 SBr Sulfur monobromide radical   
806 SBr+ Sulfur monobromide cation   
807 SeCl Selenium monochloride 2ΠC∞v
808 SeBr Selenium monobromide   
809 BrCl Bromine monochloride 1ΣC∞v
810 F2 Fluorine diatomic 1ΣgD∞h
811 F2- flourine diatomic anion 2ΣuD∞h
812 F2+ flourine diatomic cation 2ΠgD∞h
813 ClF Chlorine monofluoride 1Σ+C∞v
814 ClF- clorine monofluoride anion 2ΣC∞v
815 ClF+ clorine monofluoride cation 2ΠC∞v
816 Cl2 Chlorine diatomic 1ΣgD∞h
817 Cl2- chlorine diatomic anion 2ΣuD∞h
818 Cl2+ chlorine diatomic cation 2ΠgD∞h
819 BrF Bromine monofluoride 1ΣC∞v
820 BrF- bromine fluoride anion 2ΣC∞v
821 BrCl- bromine chloride anion 2ΣC∞v
822 BrCl+ bromine chloride cation 2ΠC∞v
823 Br2 Bromine diatomic 1ΣgD∞h
824 Br2- bromine diatomic anion 2ΣuD∞h
825 Br2+ bromine diatomic cation 2ΠgD∞h
826 HCF Fluoromethylene 1A'Cs
827 HCF Fluoromethylene 3A"Cs
828 HCCl Chloromethylene 1A'Cs
829 HCCl Chloromethylene 3A"Cs
830 HSiF fluorosilylene   
831 HSiCl Chlorosilylene   
832 HSiBr monobromosilylene   
833 CHBr bromomethylene 1A'Cs
834 CHBr bromomethylene 3A"Cs
835 HOF Hypofluorous acid 1A'Cs
836 DOCl Hypochlorous acid-d 1A'Cs
837 HOCl hypochlorous acid 1A'Cs
838 HOCl+ hypochlorous acid cation   
839 HOBr Hypobromous acid 1A'Cs
840 HOBr+ Hypobromous acid cation 2A"Cs
841 F2H+ Fluorine, protonated 1A'Cs
842 FHF- Hydrogen difluoride anion 1ΣgD∞h
843 ClFH+ Chlorine fluoride, F-protonated   
844 FClH+ Chlorine fluoride, Cl-protonated   
845 Cl2H+ Chlorine, protonated 1A'Cs
846 CH2Br bromomethyl radical 2A'Cs
847 CH2Br bromomethyl radical   
848 CH2F fluoromethyl radical 2ACs
849 CH2F+ fluoromethyl cation   
850 CH2Cl+ chloromethyl cation   
851 CH2Cl chloromethyl radical 2A'Cs
852 CH2Cl chloromethyl radical 2B1C2v
853 NH2F monofluoroamine 1A'Cs
854 NH2Cl chloramine 1A'Cs
855 CH3F+ methyl fluoride cation   
856 CD3F methylfluoride-d3 1A1C3v
857 CH3F Methyl fluoride 1A1C3v
858 CD3Cl methyl chloride d3 1A1C3v
859 CH3Cl Methyl chloride 1A1C3v
860 CH3Cl+ Methyl chloride cation   
861 SiH3F monofluorosilane 1A1C3v
862 SiH3Cl chlorosilane 1A1C1
863 CH3Br methyl bromide 1A1C3v
864 GeH3F monofluorogermane   
865 GeH3Cl monochlorogermane   
866 SiH3Br bromosilane 1A1C3v
867 NH3Cl+ protonated monochloroammonia   
868 CH3ClH+ methyl chloride, protonated   
869 NH4Cl Ammonium chloride   
870 LiNe+ Lithium Neon cation   
871 Ne2 Neon diatomic 1ΣgD∞h
872 Ne2+ Neon diatomic cation 2ΣuD∞h
873 Ar2 Argon diatomic 1SgD∞h
874 Ar2+ Argon diatomic cation 2ΣuD∞h
875 Li3 Lithium trimer 2B2C2v
876 Li3+ Lithium trimer cation 1A1'D3h
877 C3 carbon trimer 1ΣgD∞h
878 C3 carbon trimer 1A1C2v
879 C3+ carbon trimer cation 2ΣuD∞h
880 SiC2 Silicon dicarbide   
881 C3H3 cyclopropenyl radical 2A'Cs
882 C3H3 Propargyl radical 2B1Cs
883 C3H3- Propargyl anion 1A'Cs
884 C3H3+ cyclopropenyl cation 1A1D3h
885 C3H3+ Propargyl cation 1A1C2v
886 C3H4 cyclopropene 1A1C2v
887 CH2CCH2 allene 1A1D2d
888 CH3CCH propyne 1A'C3v
889 C3H5 Allyl radical 2A2C2v
890 C3H5+ Allyl cation 1A1C2v
891 CH3CHCH 1-propenyl radical 2A'Cs
892 C3H6 Cyclopropane 1A1'D3h
893 CH2CHCH3 Propene 1A'Cs
894 C3H7 n-Propyl radical 2A"C1
895 C3H7+ cyclopropane, protonated   
896 CH3CHCH3 Isopropyl radical 2AC2
897 CH3CHCH3+ Isopropyl cation 1AC2
898 C3H8 Propane 1A1C2v
899 SiH2(CH3)2 dimethylsilane 1A1C2v
900 Si3H8 trisilane   
901 LiCN lithium cyanide 1ΣC*V LiCN
902 LiCN lithium cyanide 1A'Cs
903 LiCN lithium cyanide 1ΣC*V LiNC
904 NaCN Sodium Cyanide 1ΣC∞v
905 NaCN Sodium Cyanide 1ACs
906 NaCN Sodium Cyanide 1ΣC∞v
907 ZnCN Zinc monocyanide 2ΣC∞v
908 ZnNC Zinc isocyanide 2ΣC∞v
909 AlCN Aluminum monocyanide   
910 AlNC Aluminum isocyanide   
911 CN2 3H-Diazirin-3-ylidene 1A1C2v
912 CNN Diazocarbene   
913 NCN Cyanoimidogen 3ΣgD∞h
914 NCN Cyanoimidogen 1ΣgD∞h
915 N3 azide radical 2ΠgD∞h
916 N3+ azide cation 3ΣgD∞h
917 N3+ azide cation 3ΣC∞v
918 HCCN cyanomethylene 3A"Cs
919 HCCN cyanomethylene 3ΣC∞v
920 HCCN cyanomethylene   
921 HN3 hydrogen azide 1A'Cs
922 HN3+ Hydrazoic acid cation   
923 HNCNH diiminomethane 1AC2
924 CH2N2 diazirine 1A1C2v
925 CH2NN diazomethane 1A1C2v
926 NH2CN cyanamide 1A'Cs
927 NH2CN cyanamide 1A1C2v
928 HNNNH+ 1,2-Triazadienium   
929 NH2NN+ hydrazoic acid, protonated   
930 CH3CN Acetonitrile 1A1C3v
931 CH3CN- acetonitrile anion 2A'Cs
932 CH3CN+ Acetonitrile cation 2A"Cs
933 CH3NC methyl isocyanide 1A1C3v
934 CHNCH2 2H-Azirine   
935 CHNHCH 1H-Azirine   
936 H2CCNH Ethenimine   
937 H2CNCH methyleneaminomethylene   
938 HCCNH2 Ethynamine   
939 HCNCH2+ 2H-Azirine cation   
940 HNCNH2+ diiminomethane, protonated 1A'Cs
941 NCNH3+ Cyanamide, protonated 1A1C3v
942 NH2CNH+ cyanamide, cn protonated   
943 NH3CN+ cyanamide, amine protonated   
944 CH2CHNH vinylazine 2A"CS cis
945 CH2CHNH vinylazine 2A"CS trans
946 CH3CHN methylmethaniminyl radical 2A'Cs
947 NHCHNH2 aminomethanimine 1AC1
948 C2H5N Aziridine 1A'C1
949 CH2CHNH2 aminoethene 1AC1
950 CH2NCH3 N-methylmethanimine 1A'Cs
951 CH3CHNH ethanimine 1A'CS NH up
952 CH3CHNH ethanimine 1A'CS NH down
953 C2H5NH+ Protonated Aziridine 1A1C2v
954 C2H6N+ aziridine, protonated 1A1C2v
955 NH2CH2NH2 diaminomethane 1A1C2v
956 CH3CH2NH2 Ethylamine 1A'Cs
957 CH3CH2NH2 Ethylamine   
958 CH3NHCH3 Dimethylamine 1A'Cs
959 CH3PHCH3 dimethylphosphine 1A'Cs
960 (CH3)2NH2+ dimethylammonium cation 1A1C2v
961 CH3CH2NH3+ ethylamine, protonated 1A'Cs
962 Li2O dilithium oxide 1ΣgD∞h
963 Li2O+ dilithium oxide cation 2ΠD∞h
964 Li2S dilithium sulfide 1ΣGD∞h
965 Li2S dilithium sulfide 1A1C2v
966 Na2O disodium monoxide 1ΣgLinear
967 Na2O disodium monoxide 1A1C2v
968 Na2S Sodium sulfide   
969 Na2S Sodium sulfide   
970 LiO2 Lithium dioxide   
971 NaO2 Sodium superoxide   
972 CCO Dicarbon monoxide 3ΣC∞v
973 CCO Dicarbon monoxide 1ΠC∞v
974 CNO- fulminate 1ΣC∞v
975 NCO isocyanato radical 2ΠC∞v
976 NCO- cyanate 1ΣC∞v
977 SCN thiocyanato radical 2ΠC∞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 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1034 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1035 HCOO formate neutral radical 2A'Cs
1036 HOCO Hydrocarboxyl radical 1A'cis
1037 HOCO Hydrocarboxyl radical 1A'trans
1038 HOCO+ Hydrocarboxyl cation 1A'Cs
1039 HNO2 Nitrous acid 1A'Cs
1040 HNO2+ nitrous acid cation 2A'Cs
1041 O3H+ protonated ozone 1A'Cs
1042 O3H+ protonated ozone   
1043 SO2H+ protonated sulfur dioxide 1A'Cs
1044 C2H2O Oxirene 1A1C2v
1045 CH2CO Ketene 1A1C2v
1046 CH2CO+ Ketene cation 2B1C2v
1047 HCCOH ethynol 1A'Cs
1048 CH2CS Thioketene   
1049 Be(OH)2 Beryllium hydroxide   
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 CH2CHO Vinyloxy radical 2A"Cs
1067 CH2COH+ ketene, protonated   
1068 CH3CO Acetyl radical 2A'Cs
1069 CH3CO+ acetyl cation 1A1C3v
1070 CH2NOH formaldoxime 1A'Cs
1071 CH3NO nitrosomethane 1A'Cs
1072 CHONH2 formamide 1A'Planar
1073 CHONH2 formamide 1ANon-Planar
1074 CNOH3 1,2-oxaziridine 1AC1
1075 HOCHNH hydroxymethylimine 1A'CS H all up
1076 HOCHNH hydroxymethylimine 1A'CS OH down
1077 HOCHNH hydroxymethylimine 1A'CS CH up
1078 CHSNH2 thioformamide   
1079 NHCHSH Methanimidothioic acid   
1080 CH2OOH CH2OOH radical 2AC1
1081 CH3OO methylperoxy radical 2A"Cs
1082 CH3OO- methylperoxy anion 1A'Cs
1083 CH3OO+ methylperoxy cation 1A'Cs
1084 C2H4O Ethylene oxide 1A1C2v
1085 C2H4O+ ethylene oxide cation   
1086 CH2CHOH ethenol 1A'Cs
1087 CH3CHO Acetaldehyde 1A'Cs
1088 CH3CHO+ acetaldehyde cation   
1089 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1090 C2H4S Thiirane 1A1C2v
1091 CH2CHSH Ethenethiol   
1092 CH3CHS Thioacetaldehyde 1A'C1
1093 H2CONH2+ protonated formamide 1A'Cs
1094 NH2CHOH+ Formamide, O-protonated   
1095 CH2(OH)2 methanediol 1AC2
1096 CH3OOH Methyl peroxide 1AC1
1097 CH3SSH Hydrogen methyl disulfide   
1098 HSCH2SH Methanedithiol   
1099 H2OH2CO water formaldehyde dimer 1AC1
1100 C2H4OH+ ethylene oxide, protonated 1A'Cs
1101 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1102 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1103 CH3CH2O Ethoxy radical 2A'Cs
1104 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1105 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1106 CH3OCH2 methoxymethyl radical 2AC1
1107 NH2CH2OH aminomethanol   
1108 CH3CH2OH Ethanol 1A'Cs
1109 CH3OCH3 Dimethyl ether 1A1C2v
1110 CH3CH2SH ethanethiol 1A'Cs
1111 CH3CH2SH ethanethiol 1AC1
1112 CH3SCH3 Dimethyl sulfide 1A1C2v
1113 CH3SCH3+ dimethyl sulfide cation   
1114 CH3SeCH3 dimethylselenide 1A1C2v
1115 CH3OHH2O methanol water dimer 1A'C1
1116 H2OCH3OH water methanol dimer 1AC1
1117 CuF2 Copper difluoride 2ΠgD∞h
1118 CNF iso cyanogen fluoride 1ΣC∞v
1119 FCN Cyanogen fluoride 1ΣC∞v
1120 ClCN chlorocyanogen 1ΣC∞v
1121 BrCN Cyanogen bromide 1ΣC∞v
1122 FBO Boron monofluoride monoxide   
1123 BeF2 Beryllium fluoride 1ΣgD∞h
1124 MgF2 Magnesium fluoride 1ΣgD∞h
1125 BeCl2 Beryllium chloride 1ΣgD∞h
1126 MgCl2 Magnesium dichloride 1ΣgC2v
1127 CaCl2 Calcium Chloride 1ΣgD∞h
1128 BeBr2 Beryllium bromide   
1129 CaBr2 Calcium dibromide   
1130 FCO Carbonyl fluoride 2A'Cs
1131 FCO+ Carbonyl fluoride cation 1ΣC∞v
1132 ClCO carbonyl monochloride 2A'Cs
1133 BF2 Boron difluoride radical 2A1C2v
1134 FNO Nitrosyl fluoride 1A'Cs
1135 ClNO Nitrosyl chloride 1A'Cs
1136 FNS Thionitrosyl fluoride 1A'Cs
1137 FSN Thiazyl fluoride 1A'Cs
1138 OPCl Phosphorus oxychloride   
1139 BrNO Nitrosyl bromide 1A'Cs
1140 CF2 Difluoromethylene 1A1D∞h
1141 CF2 Difluoromethylene 3B1C2v
1142 CF2- Difluoromethylene anion 2B1C2v
1143 CF2+ Difluoromethylene cation 2A1C2v
1144 CFCl chlorofluoromethylene 1A'Cs
1145 SiF2 Silicon difluoride 1A1C2v
1146 SiF2 Silicon difluoride 3B1C2v
1147 SiF2+ Silicon difluoride cation 2A1C2v
1148 CCl2 dichloromethylene 1A1C2v
1149 CCl2- dichloromethylene anion 2B1C2v
1150 CCl2+ dichloromethylene cation 2A1C2v
1151 SiCl2 Dichlorosilylene 1A1C2v
1152 GeF2 Germanium difluoride 1A1C2v
1153 GeCl2 Germanium dichloride 1A1C2v
1154 CBr2 dibromomethylene 1A1C2v
1155 CBr2 dibromomethylene 3B1C2v
1156 FOO Dioxygen monofluoride radical 2A"Cs
1157 FOO+ Fluorine dioxide cation   
1158 ClOO chloroperoxy radical 2A"Cs
1159 ClOO+ chloroperoxy cation 1A'Cs
1160 OClO Chlorine dioxide 2B1D∞h
1161 OClO- Chlorine dioxide anion 1A'Cs
1162 OClO+ Chlorine dioxide cation 1A1C2v
1163 ClSO Sulfur chloride oxide 2A"Cs
1164 ClS2 Sulfur chloride 2A"Cs
1165 BrOO Bromine dioxide   
1166 OBrO Bromine dioxide radical 2B1C2v
1167 NF2 Difluoroamino radical 2B1C2v
1168 NF2+ Difluoroamino cation 1A1C2v
1169 PF2 Phosphorus difluoride   
1170 PF2+ Phosphorus difluoride cation   
1171 FClO chlorosyl fluoride 1A'Cs
1172 F2O Difluorine monoxide 1A1C2v
1173 ClOF Chlorine hypofluorite 1A'Cs
1174 SF2 sulfur difluoride 1A1C2v
1175 SF2- sulfur difluoride anion 2A'Cs
1176 SF2- sulfur difluoride anion 2ΠD∞h
1177 SF2+ sulfur difluoride cation 2B1C2v
1178 Cl2O Dichlorine monoxide 1A1C2v
1179 SCl2 Sulfur dichloride 1A1C2v
1180 SeF2 Selenium difluoride   
1181 BrOCl Bromine hypochlorite 1A'Cs
1182 SeCl2 Selenium Dichloride   
1183 SBr2 Sulfur dibromide   
1184 SeBr2 Selenium dibromide   
1185 BrOBr Bromine oxide 1A1C2v
1186 F3- trifluoride anion 1ΣgD∞h
1187 Cl3- trichloride anion 1ΣgD∞h
1188 Br3- tribromide anion   
1189 SFCl Sulfur chloride fluoride   
1190 HCCF Fluoroacetylene 1ΣC∞v
1191 HCCF+ fluoroacetylene cation 2ΠC∞v
1192 HCCCl Chloroacetylene 1ΣC∞v
1193 HCCBr bromoacetylene 1ΣC∞v
1194 HFCO formyl fluoride 1A'Cs
1195 HFCO+ formyl fluoride cation 2A'Cs
1196 COHCl Formyl chloride 1A'Cs
1197 COHBr Formyl bromide 1A'Cs
1198 BHF2 Difluoroborane 1A1C2v
1199 BHCl2 Borane, dichloro- 1A1C2v
1200 CHCl2 dichloromethyl radical 2B1C2v
1201 CHCl2 dichloromethyl radical 2A'Cs
1202 CHF2 difluoromethyl radical 2ACs
1203 CHF2+ difluoromethyl cation   
1204 CHFCl Chlorofluoromethyl radical   
1205 CHFCl+ Chlorofluoromethyl cation   
1206 CHCl2+ dichloromethyl cation   
1207 CHBr2 dibromomethyl radical   
1208 HOClO Chlorous acid 1AC1
1209 NHF2 difluoramine   
1210 NHCl2 dichloroamine   
1211 CH2F2 Methane, difluoro- 1A1C2v
1212 CH2FCl fluorochloromethane 1A'Cs
1213 SiH2F2 difluorosilane   
1214 CH2Cl2 Methylene chloride 1A1C2v
1215 CH2BrF Methane, bromofluoro- 1A'Cs
1216 CH2BrCl Methane, bromochloro- 1A'Cs
1217 CH2Br2 dibromomethane 1A1C2v
1218 SiH2Cl2 dichlorosilane 1A1C2v
1219 CH3MgBr Methyl Magnesium Bromide   
1220 CH2CHF Ethene, fluoro- 1A'Cs
1221 C2H3Cl Ethene, chloro- 1A'Cs
1222 C2H3Br vinyl bromide 1A'Cs
1223 CH2FOH fluoromethanol   
1224 CH3OCl methyl hypochlorite 1A'Cs
1225 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1226 CHClCH3 1-chloroethyl radical 2AC1
1227 C2H5F fluoroethane 1A'Cs
1228 CH3CH2Cl Ethyl chloride 1A'Cs
1229 C2H5Br Ethyl bromide 1A'Cs
1230 KrF2 Krypton difluoride 1ΣGD∞h
1231 B4H10 Tetraborane(10) 1A1C2v
1232 C4 Carbon tetramer 3ΣgD∞h
1233 C4 Carbon tetramer   
1234 C4+ Carbon tetramer cation 2ΠgD∞h
1235 C4H2 Diacetylene 1ΣgD∞h
1236 C4H2+ diacetlyene cation 2ΠgD∞h
1237 C2H3CCH 1-Buten-3-yne 1A'C1
1238 C4H4 cyclobutadiene 1AgD2h
1239 C4H4 Tetrahedrane   
1240 H2CCCCH2 Butatriene 1AgD2h
1241 C4H6 1-Methylcyclopropene 1AC1
1242 CH2CHCHCH2 1,3-Butadiene 1AC2
1243 CHCCH2CH3 1-Butyne 1A'Cs
1244 CH3CHCHCH2 methylallyl radical 2A"Cs
1245 C4H8 methylcyclopropane 1A'Cs
1246 CH2CHCH2CH3 1-Butene 1AC1
1247 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1248 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1249 CH3CH2CH2CH3 Butane 1AgAnti
1250 CH3CH2CH2CH3 Butane 1AGauche
1251 Li3N trilithium nitride 1A'D3h
1252 Li3N trilithium nitride 1A1C3v
1253 C2N2 Cyanogen 1ΣgD∞h
1254 C2N2+ Cyanogen cation 2ΠgD∞h
1255 As4 Arsenic tetramer 1A1Td
1256 HCCCN Cyanoacetylene 1ΣC∞v
1257 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1258 H2CNCN cyanamide, methylene   
1259 HNCCNH Ethenediimine   
1260 C3H3N+ acrylonitrile cation 2A"Cs
1261 CH3N3 methyl azide 1A'Cs
1262 NH2CCNH2 Diaminoacetylene 1AC2
1263 NH2CH2CN Aminoacetonitrile 1A'Cs
1264 CH3NHN2+ methyl azide, protonated 1AC1
1265 C2H5CN ethyl cyanide 1A'Cs
1266 CH5N3 Guanidine 1AC1
1267 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1268 H2NCHCHNH2 diaminoethylene   
1269 CH6N3+ guanidinium 1A1'D3h
1270 CH6N3+ guanidinium 1A1D3
1271 CH7N3 triaminomethane   
1272 C4H8 cyclobutane 1A1D2d
1273 C2H8N2 Ethylenediamine 1AgC2h
1274 CH3NHNHCH3 dimethyl hydrazine 1AC2
1275 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1276 P(CH3)3 trimethylphosphine 1A1C3v
1277 N(SiH3)3 trisilylamine   
1278 As(CH3)3 trimethyl arsine 1A1C3v
1279 (CH3)3NH+ protonated trimethyl amine   
1280 C3O Tricarbon monoxide 1ΣC∞v
1281 ONNO NO dimer 1Agtrans C2H
1282 ONNO NO dimer 1A1cis C2V
1283 S2N2 Disulfur dinitride 1AGD2h
1284 CS3-- Carbonotrithioate   
1285 NO3 Nitrogen trioxide 2B2one long, two short
1286 NO3- nitrate anion 1A1'D3h
1287 NO3+ nitrogen trioxide cation 1A1C2v
1288 NO3+ nitrogen trioxide cation 1A1'D3h
1289 SO3 Sulfur trioxide 1A1'D3h
1290 SO3- Sulfur trioxide anion 2A1pyramidal
1291 SO3- Sulfur trioxide anion 2A2"planar
1292 SO3-- Sulfate dianion   
1293 SO3+ Sulfur trioxide cation 2A2'D3h
1294 SeO3 selenium trioxide 1A1'D3h
1295 S4 Sulfur tetramer   
1296 S4 Sulfur tetramer   
1297 S4 Sulfur tetramer   
1298 HCO3- bicarbonate anion   
1299 HNO3 Nitric acid 1A'Cs
1300 HSO3 Hydroxysulfonyl radical 2AC1
1301 NH2NO2 nitramide 1A'Cs
1302 C3H2O Propadienal   
1303 C3H2O Propadienal   
1304 C2H2O2 Ethanedial 1AgC2h
1305 H2CO3 Carbonic acid 1A1C2v
1306 H2NO3+ Nitric Acid, Protonated 1A1C2v
1307 H2SO3 Sulfurous acid 1A'Cs
1308 CH3NCO methylisocyante   
1309 HOCH2CN cyanomethanol   
1310 CH3NO2 Methane, nitro- 1A'Cs
1311 NH2COOH Carbamic acid 1A'Cs
1312 NH2COOH Carbamic acid 1AC1
1313 H3BO3 Boric acid 1A'C3h
1314 H3AlO3 Aluminum hydroxide   
1315 H3CO3+ carbonic acid, protonated 1A'C3h
1316 C3H4O allenol 1A'Cs
1317 CH2CHCHO Acrolein 1A'Cs
1318 CH2CHCHO Acrolein   
1319 NH2CONH2 Urea 1AC2
1320 NH2CONH2 Urea 1A1C2v
1321 C2H4O2 1,3-dioxetane 1AgD2h
1322 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1323 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1324 NH3COOH+ protonated Carbamic acid 1A'Cs
1325 CH3COCH2 Acetonyl radical 2A"Cs
1326 CH2C(OH)NH2 1-amino vinyl alchohol   
1327 CH3C(OH)=NH Ethaninidic acid   
1328 CH3CHNOH Acetaldoxime 1A'CS trans
1329 CH3CHNOH Acetaldoxime 1A'CS cis
1330 HCONHCH3 N-methylformamide 1A'CS cis
1331 HCONHCH3 N-methylformamide 1A'CS trans
1332 CH3CSNH2 Ethanethioamide   
1333 CH5N2O+ urea, N-protonated 1A'Cs
1334 H2NCOHNH2+ urea, protonated 1A'Cs
1335 C2H5OO ethylperoxy radical 2A'Cs
1336 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1337 C3H5OH Cyclopropanol 1AC1
1338 C3H6O 2-Propen-1-ol 1AC1
1339 C3H6O Acetone enol 1A'Cs
1340 C3H6O Oxetane 1A1C2v
1341 C3H6O Oxetane 1A'Cs
1342 CH3CH2CHO Propanal 1A'Cs
1343 CH3COCH3- acetone anion 2A'Cs
1344 CH3CSCH3 Thioacetone 1A1C2v
1345 CH3OOCH3 dimethylperoxide 1AgC2h
1346 CH3OOCH3 dimethylperoxide 1AC2
1347 CH3SSCH3 Disulfide, dimethyl 1AC2
1348 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1349 C3H7OH 1-Propanol 1A'Cs
1350 C3H7OH 1-Propanol   
1351 CH3CHOHCH3 Isopropyl alcohol 1AC1
1352 CH3OC2H5 Ethane, methoxy- 1A'Cs
1353 Li2F2 Lithium fluoride dimer   
1354 C2F2 difluoroacetylene 1ΣgD∞h
1355 C2Cl2 dichloroacetylene 1ΣgC2h
1356 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1357 FNO2 Nitryl fluoride 1A1C2v
1358 FONO Nitrosyl hypofluorite 1A'CS cis
1359 ClONO chlorine nitrite 1A'CS cis
1360 BrONO Bromine nitrite 1A'CS trans
1361 CF2O Carbonic difluoride 1A1C2v
1362 CF2O+ Carbonic difluoride cation   
1363 COFCl Carbonic chloride fluoride 1A'Cs
1364 Cl2CS Thiophosgene 1A1C2v
1365 COBr2 Carbonic dibromide 1A1C2v
1366 BF3 Borane, trifluoro- 1A'D3h
1367 BF3- Borane, trifluoro- anion 2A1D3h
1368 BF3- Borane, trifluoro- anion 2A1C3v
1369 BF3+ boron trifluoride cation 2A2'D3h
1370 BF3+ boron trifluoride cation 2B2C2v
1371 BF3+ boron trifluoride cation   
1372 AlF3 Aluminum trifluoride 1A1'D3h
1373 BClF2 Chlorodifluoroborane   
1374 ScF3 Scandium trifluoride 1A1'D3h
1375 BCl3 Borane, trichloro- 1A1'D3h
1376 BCl3+ Boron Trichloride cation   
1377 GaF3 Gallium trifluoride 1A1'D3h
1378 GaCl3 Gallium trichloride 1A1'D3h
1379 BBr3 Boron tribromide 1A1'D3h
1380 CF3- Trifluoromethyl anion 1A1C3v
1381 CF3+ Trifluoromethyl cation 1A1'D3h
1382 CF2Cl difluorochloromethyl radical   
1383 SiF3 Silicon trifluoride radical 2A1C3v
1384 SiF3+ Silicon trifluoride cation 1A1'D3h
1385 CFCl2 dichlorofluoromethyl radical   
1386 CCl3- Trichloromethyl anion 1A1C3v
1387 CCl3+ Trichloromethyl cation 1A1'D3h
1388 SiCl3 trichlorosilyl radical 2A1C3v
1389 SiCl3+ trichlorosilyl cation 1A1'D3h
1390 CBr3 tribromomethyl radical   
1391 FOOF Perfluoroperoxide 1AC2
1392 ClO2F Chloryl fluoride 1A'Cs
1393 F2SO Thionyl Fluoride 1A'Cs
1394 ClOOCl Dichlorine dioxide 1AC2
1395 FSSF Difluorodisulfane 1AC2
1396 S2F2 Thio-thionyl fluoride 1A'Cs
1397 SOCl2 thionyl chloride 1A'Cs
1398 SSCl2 Thiothionyl chloride   
1399 NF3 Nitrogen trifluoride 1A1C3v
1400 NF3- Nitrogen trifluoride anion 2A1C3v
1401 NF3- Nitrogen trifluoride anion 2ACs
1402 NF3+ Nitrogen trifluoride cation 2A1C3v
1403 NCl3 nitrogen trichloride 1A1C3v
1404 AsF3 Arsenic trifluoride 1A1C3v
1405 AsCl3 Arsenous trichloride 1A1C3v
1406 NBr3 Nitrogen Tribromide 1A1C3v
1407 PBr3 Phosphorus tribromide 1A1C3v
1408 SF3 Sulfur trifluoride 2A'Cs
1409 ClF3 Chlorine trifluoride 1A1'D3h
1410 ClF3 Chlorine trifluoride 1A1C2v
1411 HClO3 Chloric Acid 1A'Cs
1412 HClO3 Chloric Acid 1AC1
1413 CHF3 Methane, trifluoro- 1A1C3v
1414 SiHF3 trifluorosilane   
1415 CDCl3 trichloromethane-d 1A1C3v
1416 CHBrF2 Methane, bromodifluoro- 1A'Cs
1417 CHFClBr fluorochlorobromomethane 1AC1
1418 CHBrCl2 Methane, bromodichloro- 1A'Cs
1419 CHBr2F dibromofluoromethane   
1420 CHClBr2 Methane, dibromochloro- 1A'Cs
1421 NF3H+ protonated nitrogen trifluoride 1A1C3v
1422 AsF3H+ Arsenic trifluoride, protonated   
1423 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1424 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1425 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1426 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1427 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1428 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1429 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1430 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1431 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1432 C2H4F2 1,2-difluoroethane 1AgC2H anti
1433 C2H4F2 1,2-difluoroethane 1AC2 gauche
1434 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1435 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1436 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1437 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1438 CH2BrCH2Cl 1-bromo-2-chloroethane   
1439 CH2BrCH2Cl 1-bromo-2-chloroethane   
1440 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1441 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1442 CH2CHCH2F Allyl Fluoride   
1443 CH2CHCH2F Allyl Fluoride   
1444 CH3CHCHF trans-1-Fluoro-1-propene   
1445 CH2FCH2OH 2-fluoroethanol   
1446 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1447 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1448 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1449 CH2FCH2CH3 1-Fluoropropane   
1450 CH3CHFCH3 2-Fluoropropane 1A'Cs
1451 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1452 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1453 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1454 CH3CH2CH2Br n-propyl bromide 1A'Cs
1455 CH3CHBrCH3 i-propyl bromide 1A'Cs
1456 B5H9 pentaborane9   
1457 C5H4 pentatetraene   
1458 C5H5 cyclopentadienyl radical 2B1C2v
1459 C5H5- cylopentadienyl anion 1A1'D5h
1460 C5H6 1,3-Cyclopentadiene 1A1C2v
1461 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1462 C5H6 Cyclopropylacetylene 1A'C1
1463 C5H6 Propellane 1A1D3h
1464 C5H7 cyclopentenyl radical 2A2C2v
1465 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1466 C5H8 1-pentyne 1A'Cs
1467 C5H8 Bicyclo[1.1.1]pentane   
1468 C5H8 Cyclobutane, methylene- 1A'Cs
1469 C5H8 Cyclopentene 1A'Cs
1470 C5H8 Ethenylcyclopropane 1A'Cs
1471 C5H10 2-Butene, 2-methyl- 1A'Cs
1472 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1473 CH2CHCH2CH2CH3 1-pentene 1AC1
1474 N2O3 Dinitrogen trioxide 1A'Cs
1475 CH2N4 1H-Tetrazole 1A'Cs
1476 C3H3N2 imidazolyl radical 2B1C2v
1477 C3H3N2- imidizolyl anion 1A1C2v
1478 C4H4N pyrrolide radical 2A2C2v
1479 C4H4N- pyrrolide anion 1A1C2v
1480 C3H4N2 1H-Imidazole 1A'Cs
1481 C3H4N2 2H-Imidazole 1A1C2v
1482 C3H4N2 4H-Imidazole 1A'Cs
1483 C4H5N Pyrrole 1A1C2v
1484 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1485 C4H6N+ pyrrole, beta-protonated 1A'Cs
1486 C4H6N+ pyrrole, protonated 1A1C2v
1487 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1488 CH3CH2CH2CN Butanenitrile 1A'Cs
1489 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1490 C4H9N Pyrrolidine 1A'Cs
1491 NH(C2H5)2 diethylamine 1A'Cs
1492 NC4H12+ tetramethyl ammonium cation 1A1Td
1493 C3O2 Carbon suboxide 1ΣGD∞h
1494 C3O2+ Carbon suboxide cation 2ΠUD∞h
1495 B2O3 diboron trioxide   
1496 B2O3 diboron trioxide   
1497 MgCO3 Magnesium Carbonate 1A1C2v
1498 BeCO3 Beryllium Carbonate 1A1C2v
1499 ONONO Nitrosyl nitrite 1A1C2v
1500 HOONO2 peroxy nitric acid 1AC1
1501 HSO4- bisulfate anion 1A'Cs
1502 C3H2O2 Propiolic acid 1A'Cs
1503 CHOCOOH oxo acetic acid 1A'Cs
1504 CHOOCHO diformyl ether   
1505 H2SO4 Sulfuric acid 1AC1
1506 H2SeO4 Selenic acid 1AC2
1507 C3H3NO Isoxazole 1A'Cs
1508 C3H3NO Oxazole 1A'Cs
1509 C3H3NS Thiazole   
1510 H3PO4 Phosphoric Acid 1AC3
1511 CH3COCCH 3-butyn-2-one 1A'Cs
1512 C4H4Se selenophene   
1513 C3H4O2 Methyl glyoxal 1A'Cs
1514 HOCHCCHOH allenediol 1AC2
1515 C2H4O3 1,2,3-trioxolane 1A'Cs
1516 C2H4O3 trioxolane124 1AC2
1517 HOCH2COOH Hydroxyacetic acid 1ACs
1518 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1519 CH3OCH2CN Methoxyacetonitrile 1AC1
1520 H2NCH2COOH Glycine 1A'Cs
1521 CH3SO2NH2 methanesulfonamide 1A'Cs
1522 C4H6O Cyclobutanone 1A1C2v
1523 CH2CHOCHCH2 Vinyl ether 1AC1
1524 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1525 CH2CHSCHCH2 Divinyl sulfide   
1526 C3H6O2 1,3-Dioxolane 1AC1
1527 CH3CH2COOH Propanoic Acid 1A'Cs
1528 HCOOC2H5 Ethyl formate 1A'Cs
1529 C2H6O2S Dimethyl sulfone 1A1C2v
1530 CH3SSSCH3 dimethyl trisulfide 1AC2
1531 C3H7NO dimethylformamide 1A'Cs
1532 CH3COCH2CH3 2-Butanone 1AC1
1533 C4H8S Thiophene, tetrahydro- 1AC1
1534 C3H8O2 1,3-Propanediol 1A1C1
1535 C4H10O 1-Butanol 1A'Cs
1536 C4H10O 1-Propanol, 2-methyl- 1AC1
1537 C4H10O Methyl propyl ether 1AC1
1538 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1539 C4H9SH 1-Butanethiol   
1540 ClONO2 Chlorine nitrate 1A'Cs
1541 BrONO2 Bromine nitrate 1A'Cs
1542 SO2F2 Sulfuryl fluoride 1A1C2v
1543 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1544 CF2Cl2 difluorodichloromethane 1A1C2v
1545 TiF4 Titanium tetrafluoride 1A1Td
1546 CF3Br Bromotrifluoromethane 1A1C3v
1547 GeF4 Germanium tetrafluoride 1A1Td
1548 CCl4 Carbon tetrachloride 1A1Td
1549 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1550 CBrCl2F bromodichlorofluoromethane   
1551 CBrCl3 Methane, bromotrichloro- 1A1C3v
1552 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1553 GeCl4 Germanium Tetrachloride 1A1Td
1554 CBr2ClF dibromochlorofluoromethane   
1555 CBr2Cl2 dibromodichloromethane 1A1C2v
1556 CFBr3 fluorotribromomethane 1A1C3v
1557 CBr3Cl tribromochloromethane 1A1C3v
1558 CBr4 Carbon tetrabromide 1A1Td
1559 SiBr4 Silicon tetrabromide 1A1Td
1560 ClOF3 Chlorine trifluoride oxide 1A'Cs
1561 SF4 Sulfur tetrafluoride 1A1C2v
1562 SeF4 Selenium tetrafluoride   
1563 SCl4 Sulfur tetrachloride   
1564 C2HF3 Trifluoroethylene 1A'Cs
1565 C2HF3+ Trifluoroethylene cation 2A"Cs
1566 HClO4 perchloric acid 1ACs
1567 CF3OH trifluoromethanol 1A'Cs
1568 CH2ClCCCl 1,3-dichloropropyne   
1569 CHCl2CCH 3,3-dichloropropyne   
1570 CHCl2CHO dichloroacetaldehyde 1AC1
1571 CHCl2CHO dichloroacetaldehyde   
1572 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1573 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1574 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1575 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1576 SiCl3CH3 methyltrichlorosilane 1A1C3v
1577 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1578 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1579 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1580 CH2FCH2CH2F 1,3-difluoropropane   
1581 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1582 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1583 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1584 C2H2N2O Furazan   
1585 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1586 NH3BF3 Amminetrifluoroboron 1A1C3v
1587 C6H2 hexatriyne 1ΣgD∞h
1588 C6H4 Benzyne 1A1C2v
1589 C6H5- phenyl anion 1A1C2v
1590 C6H6 Prismane   
1591 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1592 C6H6 Benzvalene 1A1C2v
1593 C6H6 Dewar Benzene   
1594 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1595 C6H6 Trimethylenecycopropane 1A'D3h
1596 C6H7+ benzene, protonated 1A1C2v
1597 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1598 C6H8 1,4-Cyclohexadiene 1AgC2v
1599 C6H10 1,5-Hexadiene 1AgC2
1600 C6H10 3-Hexyne 1A1C2v
1601 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1602 C6H12 (E)-hex-3-ene 1AGCi
1603 C6H12 (Z)-hex-2-ene 1AC1
1604 C6H12 (Z)-hex-3-ene 1AC2
1605 C6H12 2,3-dimethylbut-1-ene 1A'C2
1606 C6H12 Cyclohexane 1Atwist boat
1607 C6H12 hex-1-ene 1A'Cs
1608 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1609 C4H2N2 Fumaronitrile 1AgC2h
1610 C2H2N4 sym-tetrazine 1AgD2h
1611 C4H4N2 Pyrazine 1AgD2h
1612 B3N3H6 borazine 1A1'D3h
1613 C6H6 Fulvene 1A1C2v
1614 C5H6N+ Pyridinium 1A1C2v
1615 C5H7N Cyclobutanecarbonitrile 1A'Cs
1616 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1617 Na2CO3 Sodium Carbonate 1A1C2v
1618 C2O4-- oxalate anion 1A1D2d
1619 MgSO4 Magnesium Sulfate 1A1C2v
1620 N2O4 Dinitrogen tetroxide 1AgD2d
1621 C3H2O3 vinylene carbonate   
1622 C2H2O4 Oxalic Acid 1AgC2h
1623 C2H3NO3 Oxamic acid 1A'H in
1624 C2H4N2O2 Oxalamide 1AgC2h
1625 C2H4N2S2 Ethanedithioamide 1AGC2h
1626 C2H4CO3 Ethylene carbonate 1A1C2v
1627 C2H4CO3 Ethylene carbonate 1AC2
1628 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1629 C5H6O 2H-Pyran   
1630 C5H6O 2-methylfuran 1A'Cs
1631 C5H6O 3-Methylfuran 1A'Cs
1632 C5H6O Pentadienal   
1633 C4H6O2 γ–Butyrolactone 1AC1
1634 C4H6O2 2,3-Butanedione 1AgC2h
1635 C4H6O2 Crotonic Acid 1A'Cs
1636 C4H6OS Vinyl sulfoxide 1A'Cs
1637 C3H6O3 1,3,5-Trioxane 1A1C1
1638 C3H6S3 1,3,5-Trithiane 1A1C3v
1639 C4H7NO 2-Pyrrolidinone 1AC1
1640 C4H7NO Ethoxyacetonitrile 1A'Cs
1641 C3H7ONO Propyl nitrite 1A'Cs
1642 C3H7ONO Propyl nitrite 1AC1
1643 CH3CH(NH2)COOH Alanine 1AC1
1644 CH3NHCH2COOH Sarcosine 1AC1
1645 NH2CH2CH2COOH β–alanine 1AC1
1646 C5H8O Cyclopentanone 1AC2
1647 C5H8O Methyl cyclopropyl ketone 1A'Cs
1648 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1649 C4H8O2 1,3-Dioxane 1A'Cs
1650 C4H8O2 Ethyl acetate 1A'Cs
1651 C5H10O 2-methylbutyraldehyde 1AC1
1652 C5H10O 3-Pentanone 1A1C2v
1653 C5H10O Pentanal 1A'C1
1654 C5H12O 3-Pentanol 1AC1
1655 C4F2 difluorobutadiyne   
1656 ClCOClCO Oxalyl chloride 1AGC2h
1657 B2Cl4 Diboron tetrachloride 1A1D2
1658 C2ClF3 Ethene, chlorotrifluoro-   
1659 CF2CCl2 difluorodichloroethylene 1A1C2v
1660 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1661 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1662 C2Br4 tetrabromoethene   
1663 CF3OF Trifluoromethylhypofluorite 1A'Cs
1664 SiF5- silicon pentafluoride anion   
1665 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1666 AsF5 Arsenic pentafluoride 1A1'D3h
1667 SF5 Sulfur pentafluoride 2A1C4v
1668 SF5+ pentafluoro sulfur cation 1A1'D3h
1669 BrF5 bromine pentafluoride 1A1C4v
1670 ClF5 chlorinepentafluoride 1A1C4v
1671 CF3CHO trifluoroacetaldehyde 1A'Cs
1672 CCl3CHO trichloroacetaldehyde 1A'Cs
1673 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1674 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1675 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1676 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1677 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1678 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1679 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1680 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1681 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1682 CF3COOH trifluoroacetic acid 1A'Cs
1683 C4H3ClO Furan, 2-chloro 1A'Cs
1684 C4H3ClO Furan,3-chloro 1A'Cs
1685 C4H8O2 Butanoic acid 1AC1
1686 C6H5CH2 benzyl radical 2B1Cs
1687 C7H7 cycloheptatrienyl radical 2A2C2v
1688 C7H7+ cycloheptatrienyl cation 1A1'D7h
1689 C7H8 Norbornadiene 1A1C2v
1690 C7H14 cycloheptane 1AC2
1691 C7H16 heptane 1A1C2v
1692 CH(CN)3 tricyanomethane   
1693 HN=C=C(CN)2 Dicyanoketenimine   
1694 C6H13N cyclohexanamine 1AC1
1695 C6H15N triethylamine 1AC3
1696 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1697 C5H4O2 furfural 1A'OCCO cis
1698 C5H4O2 furfural 1A'OCCO trans
1699 C6H6O 2,5-Cyclohexadienone 1A1C2v
1700 C5H8O2 Acetylacetone 1AC2
1701 C7H10 Norbornene   
1702 C6H12O Oxepane   
1703 C3H7OC3H7 di-n-propyl ether 1A1C2v
1704 F2CCCF2 tetrafluoroallene   
1705 CF3COO- trifluoro acetate anion 1A'Cs
1706 CF3COF trifluoroacetyl fluoride 1A'Cs
1707 PF6 Hexafluorophosphate neutral 2B2C2v
1708 PF6- Hexafluorophosphate ion 1A1GOh
1709 SF6 Sulfur Hexafluoride 1A1GOh
1710 SeF6 Selenium hexafluoride 1A1GOh
1711 SF5Cl sulfur chloropentafluoride 1A1C4v
1712 CF3CHF2 pentafluoroethane 1A'Cs
1713 C8H6 Calicene 1A1C2v
1714 C6H5CCH phenylacetylene 1A1C2v
1715 C8H6 benzocyclobutadiene 1A1C2v
1716 C8H6 Pentalene 1AgC2h
1717 C8H8 cubane 1A1GOh
1718 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1719 C8H14 Bicyclo[2.2.2]octane 1A1D3
1720 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1721 C6H5CN phenyl cyanide 1A1C2v
1722 C6H12N2 Triethylenediamine 1A1'D3h
1723 S4N4 Tetrasulfur tetranitride   
1724 C6H4O2 parabenzoquinone 1AgD2h
1725 C6H5CHO benzaldehyde 1A'Cs
1726 C5H9NO2 Proline 1AC1
1727 C6H12O2 Methyl pivalate 1AC1
1728 C6H12O2 Hexanoic acid 1A1Cs
1729 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1730 C4F4 tetrafluorcyclobutadiene 1AGC2h
1731 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1732 CF3CF2Cl pentafluorochloroethane 1A'Cs
1733 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1734 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
1735 C2Cl6 hexachloroethane 1A1gD3d
1736 C6H4F2 orthodifluorobenzene 1A1C2v
1737 C6H4F2 1,4-difluorobenzene 1AgD2h
1738 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1739 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1740 C6H4Cl2 1,4-dichlorobenzene   
1741 C6H5NO nitrosobenzene 1A'Cs
1742 C9H8 Indene 1A'Cs
1743 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1744 C9H20 Nonane 1A1C2v
1745 C(CN)4 tetracyanomethane 1A1Td
1746 C5H4N4 purine 1ACs
1747 C3H3N3O3 cyanuric acid 1A1'D3h
1748 C6H5COOH benzoic acid 1A'Cs
1749 CH3COC6H5 acetophenone 1AC1
1750 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1751 C3F6 hexafluoropropene   
1752 C6H3F3 Benzene trifluoride 123 1A1C2v
1753 C8H18O 1-Octanol   
1754 C10H8 Azulene 1A1C2v
1755 C10H8 naphthalene 1AgD2h
1756 C10H10 bullvalene   
1757 C6N4 Tetracyanoethylene 1AGD2h
1758 C10H22 Decane 1AGC2h
1759 C4F6 perfluorobutadiene 1AgC2h
1760 C4F6 perfluorobutadiene 1AC2
1761 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1762 C3F8 perfluoropropane 1A1C2v
1763 B12H12-- Dodecahydrododecaborate(2-)   
1764 C12H8 biphenylene 1AgD2h
1765 C12H10 Heptalene 1AC2
1766 C6H12O6 Inositol 1A1GD3d
1767 S2F10 disulphur decafluoride   
1768 C14H14 Bibenzyl 1AC2
1769 C6H5COC6H5 benzophenone 1AC2
1770 C16H10 Pyrene 1AgD2h
1771 C19H16 Triphenylmethane 1AC3
1772 C24H12 Coronene 1A1GD6h

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 H3+ hydrogen trimer cation h3+  
4 HeH Helium hydride heh  
5 Na+ Sodium atom cation na+  
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 Be- Beryllium atom anion be-  
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 ZnH Zinc monohydride znh  
22 CaH2 Calcium Hydride cah2  
23 ZnH2 Zinc hydride znh2  
24 B- Boron atom anion b-  
25 AlH4- Aluminum tetrahydride anion alh4-  
26 C- Carbon atom anion c-  
27 Ti Titanium atom ti  
28 Ti- Titanium atom anion ti-  
29 Ti+ Titanium atom cation ti+  
30 Sn Tin atom sn  
31 Sn+ Tin cation sn+  
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 H2F+ dihydrogen fluoride cation h2f+  
48 H2I+ Iodonium h2i+  
49 Fe Iron atom fe  
50 Xe Xenon atom xe  
51 XeH+ Xenon, protonated xeh+  
52 Co Cobalt atom cobalt  
53 Ni Nickel atom ni  
54 LiK Lithium Potassium lik  
55 NaK Sodium Potassium nak  
56 NaK+ Sodium Potassium diatomic cation nak+  
57 K2 Potassium diatomic k2  
58 Cu2 Copper diatomic cu2  
59 ZnCH2 Zinc methylene znch2  
60 CuCH3 monomethyl copper cuch3  
61 ZnCH3 Zinc monomethyl znch3  
62 TiN Titanium mononitride tin  
63 SbN Antimony nitride sbn  
64 LiO- lithium oxide anion lio-  
65 NaO- sodium oxide anion nao-  
66 KO Potassium monoxide ko  
67 KO+ Potassium monoxide cation ko+  
68 CuO Copper Monoxide cuo  
69 ZnO zinc monoxide zno  
70 SeS Selenium monosulfide ses  
71 TeO Tellurium monoxide teo  
72 Te2 Tellurium diatomic te2  
73 KOH Potassium hydroxide koh  
74 CaOH Calcium monohydroxide caoh  
75 KF Potassium Fluoride kf  
76 KCl Potassium Chloride kcl  
77 CuF Copper monofluoride cuf  
78 CuCl Copper monochloride cucl  
79 KBr Potassium Bromide kbr  
80 LiI Lithium Iodide lii  
81 NaI Sodium Iodide nai  
82 KI Potassium Iodide ki  
83 CaF Calcium monofluoride caf  
84 CaCl calcium monochloride cacl  
85 ZnF- Zinc monofluoride anion znf-  
86 ZnF+ Zinc monofluoride cation znf+  
87 ZnCl Zinc monochloride zncl  
88 AlI Aluminum monoiodide ali  
89 SbF Antimony monofluoride sbf  
90 SbCl Antimony monochloride sbcl  
91 IO Iodine monoxide io  
92 BrF+ bromine fluoride cation brf+  
93 IF Iodine monofluoride if  
94 ICl Iodine monochloride icl  
95 IBr Iodine monobromide ibr  
96 I2 Iodine diatomic i2  
97 I2+ Iodine diatomic cation i2+  
98 HOI Hypoiodous acid hoi  
99 FHF Hydrogen difluoride fhf  
100 CH3I methyl iodide ch3i  
101 SiH3I Silyl Iodide sih3i  
102 Zn(CH3)2 dimethyl zinc dmz  
103 KCN Potassium cyanide kcn  
104 CuCN Copper cyanide cucn  
105 N3- azide anion n3-  
106 HCNN diazomethyl radical hcnn  
107 NH2BHNH2 diaminoborane nh2bhnh2  
108 NH2CH2NH3+ diaminoethane, protonated pdam  
109 SCN- thiocyanide anion scn-  
110 SCTe Carbon sulfide Telluride scte  
111 TeO2 Tellurium Dioxide teo2  
112 CS2H+ Carbon disulfide, protonated cs2h+  
113 HCO2- formate anion hco2-  
114 HNNO nitrosoazane hnno  
115 CH3CO- Acetyl anion ch3co-  
116 NH3CHO+ Formamide, N-Protonated nh3cho+  
117 ZnF2 Zinc difluoride znf2  
118 ICN Cyanogen iodide icn  
119 ZnCl2 Zinc dichloride zncl2  
120 CaF2 Calcium difluoride caf2  
121 INO Nitrosyl iodide ino  
122 I3- triiodide i3-  
123 CH2FI fluoroiodomethane ch2fi  
124 CH2ClI chloroiodomethane ch2cli  
125 CH2BrI bromoiodomethane ch2bri  
126 CH2I2 Diiodomethane ch2i2  
127 CH2CHF+ fluoroethene cation ch2chf+  
128 C2H3I Vinyl iodide c2h3i  
129 CH3SiFH2 fluoromethylsilane ch3sifh2  
130 C2H5I Ethyl iodide c2h5i  
131 XeF2 Xenon difluoride xef2  
132 C4H6 Cyclobutene c822355  
133 C4H6 Methylenecyclopropane c6142730  
134 CH2CCHCH3 1,2-Butadiene butad12  
135 CH3CCCH3 2-Butyne c503173  
136 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
137 B(CH3)3 trimethylborane bme3  
138 Al(CH3)3 trimethyl aluminum tma  
139 C(CH3)3 Tert-butyl radical tbutyl  
140 CH2CH(CH3)2 Isobutyl radical isobutyl  
141 CH3CHCH2CH3 2-Butyl radical butyl2  
142 CH3CH(CH3)CH3 Isobutane isobutane  
143 SiH(CH3)3 trimethylsilane trimsi  
144 P4 Phosphorus tetramer p4  
145 C3H3N acrylonitrile ch2chcn  
146 CH3NNCH3 (Z)-1,2-Dimethyldiazene dmdiazz  
147 C3H7N Cyclopropylamine cpram  
148 C3H7N Azetidine azet  
149 CH3CH(NH2)CH3 2-Propanamine pram2  
150 N(CH3)3 Trimethylamine trimeam  
151 C3H7NH3+ n-propylamine, protonated c3h7nh2  
152 Li2O2 dilithium dioxide li2o2  
153 K2O2 dipotassium dioxide k2o2  
154 B2O2 Diboron dioxide b2o2  
155 CO3-- carbonate co3--  
156 TeO3 Tellurium trioxide teo3  
157 C2H2CO cyclopropenone c2h2co  
158 HCCCHO 2-propynal hcccho  
159 C2H2O2+ Ethanedial cation c2h2o2+  
160 H2CS3 thiocarbonic acid h2cs3  
161 C2H3NO Nitrosoethylene c2h3no  
162 CH3COO- acetate anion ch3coo-  
163 CH3ONO Methyl nitrite ch3ono  
164 C3H4O 2-Propyn-1-ol c107197  
165 C3H4O Cyclopropanone cpone  
166 C3H4O Methylketene c6004440  
167 NH2CONH2+ Urea cation urea+  
168 NH2CSNH2 Thiourea thiourea  
169 CH3COOH Acetic acid ch3cooh  
170 CH3OCHO methyl formate ch3ocho  
171 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
172 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
173 HCOOHH2O Formic acid water dimer hcoohh2o  
174 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
175 CH3CONH2 Acetamide acetamide  
176 C3H6O Propylene oxide prox  
177 CH3COCH3 Acetone acetone  
178 C3H6S Thietane thietane  
179 C3H6S Thiirane, methyl- methiirane  
180 C2H6O2 1,2-Ethanediol ethdiol  
181 CH3SOCH3 Dimethyl sulfoxide dmso  
182 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
183 CH3COHCH3+ acetone, protonated acetoneh+  
184 C3H7SH 1-Propanethiol prsh  
185 CH3CHSHCH3 2-Propanethiol isoprsh  
186 CH3SCH2CH3 Ethane, (methylthio)- etsme  
187 H2OCH3OCH3 water dimethylether dimer h2och3och3  
188 Na2F2 Sodium Fluoride Dimer na2f2  
189 Na2Cl2 Disodium dichloride na2cl2  
190 ClNO2 Nitryl chloride clno2  
191 N2F2 (Z)-Difluorodiazene n2f2_z  
192 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
193 CCl2O Phosgene cl2co  
194 AlF2Cl Aluminum chloride difluoride alclf2  
195 AlFCl2 Aluminum dichloride fluoride alcl2f  
196 AlCl3 Aluminum trichloride alcl3  
197 AlBr3 Aluminum Bromide albr3  
198 ClO3 Chlorine trioxide clo3  
199 ClO3- chlorate anion clo3-  
200 BrO3- Bromate anion bro3-  
201 CF3 Trifluoromethyl radical cf3  
202 CCl3 Trichloromethyl radical ccl3  
203 SeOCl2 selenium oxychloride seocl2  
204 PF3 Phosphorus trifluoride pf3  
205 PCl3 Phosphorus trichloride pcl3  
206 SbF3 Antimony Trifluoride sbf3  
207 SbCl3 Antimony Trichloride sbcl3  
208 AsBr3 Arsenic tribromide asbr3  
209 NI3 Nitrogen triiodide ni3  
210 PI3 Phosphorus triiodide pi3  
211 ClSSCl Disulfur dichloride s2cl2  
212 BrF3 Bromine trifluoride brf3  
213 IF3 iodone trifluoride if3  
214 CHF2Cl difluorochloromethane chf2cl  
215 CHFCl2 fluorodichloromethane chfcl2  
216 CHCl3 Chloroform chcl3  
217 SiHCl3 Trichlorosilane sihcl3  
218 CHF2I difluoroiodomethane chf2i  
219 CHFClI fluorochloroiodomethane chfcli  
220 CHCl2I dichloroiodomethane chcl2i  
221 CHBr3 bromoform chbr3  
222 CHI3 Iodoform chi3  
223 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
224 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
225 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
226 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
227 C2H2Br2 1,1-dibromoethene c2h2br2  
228 CH2FCHO Fluoroacetaldehyde ch2fcho  
229 CH3COF Acetyl fluoride ch3cof  
230 CH3COCl Acetyl Chloride ch3cocl  
231 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
232 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
233 CH2CFCH3 2-fluoropropene 2fpro  
234 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
235 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
236 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
237 C3H9O+ trimethyl oxonium cation c3h9o+  
238 C5H6 1-Buten-3-yne, 2-methyl- c78808  
239 C5H6 3-Penten-1-yne, (E)- c2004695  
240 C5H6 3-Penten-1-yne, (Z)- c1574409  
241 C5H7 1,3-pentadienyl radical pdyl  
242 C5H8 1,2-Butadiene, 3-methyl- c598254  
243 C5H8 1,2-Pentadiene c591957  
244 C5H8 1,3-Butadiene, 2-methyl- c78795  
245 C5H8 1,3-Pentadiene, (E)- c2004708  
246 C5H8 1,4-Pentadiene c591935  
247 C5H8 2,3-Pentadiene c591968  
248 CH3CCCH2CH3 2-Pentyne 2pentyne  
249 C5H10 1-Butene, 2-methyl- c563462  
250 C5H10 2-Pentene, (E)- c646048  
251 C5H10 2-Pentene, (Z)- c627203  
252 C5H10 Cyclopentane c287923  
253 C5H11 2-Methylbut-2-yl radical c4348350  
254 C5H12 Butane, 2-methyl- buta2  
255 C5H12 Pentane pentane  
256 C5H12 Propane, 2,2-dimethyl- neopentane  
257 Si(CH3)4 tetramethylsilane tms  
258 C3H2N2 Malononitrile c3h2n2  
259 C2H3N3 1H-1,2,4-Triazole c288880  
260 C3H4N2 1H-Pyrazole 1hpyraz  
261 C4H5N (E)-2-Butenenitrile c627269  
262 C4H5N (Z)-2-Butenenitrile c1190767  
263 C4H5N 2H-pyrrole pyrrole2  
264 C4H5N 3H-pyrrole pyrrole3  
265 C4H5N Cyclopropanecarbonitrile c5500210  
266 CH2CHCH2CN Allylcyanide ch2chch2cn  
267 C3H6N2 3-Aminopropionitrile c151188  
268 C5H8 Spiropentane c157404  
269 C4H9N Cyclobutylamine cbam  
270 C3H10N2 1,2-Diaminopropane diampr12  
271 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
272 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
273 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
274 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
275 CaCO3 Calcium Carbonate caco3  
276 PO4--- phosphate po4---  
277 SO4-- sulfate so4--  
278 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
279 CH3C(O)OO acetyl peroxy radical ch3coo2  
280 CH3NO3 Methyl nitrate ch3no3  
281 C4H4O Furan furan  
282 C4H4O+ Furan cation furan+  
283 C4H4S Thiophene furans  
284 C3H4O2 β–Propiolactone beta  
285 C3H4O2 2-Propenoic acid propenoic2  
286 C3H4O2 propanedial propanedial  
287 C3H4O2 propenalol propenalol  
288 CH2CHCONH2 Acrylamide c79061  
289 CH5N3S Hydrazinecarbothioamide c79196  
290 C4H6O cis-2-butenal butenal2c  
291 C4H6O Furan, 2,3-dihydro- furan23h  
292 C4H6O Furan, 2,5-dihydro- furan25h  
293 CHOCHCHCH3 2-Butenal butenal2  
294 C4H6S Thiophene, 2,3-dihydro- thiop23h  
295 C2H6N2O Urea, methyl- c598505  
296 CH3COOCH3 methyl acetate aame  
297 C3H7NO Propanamide propanam  
298 C2H3OC2H5 Ethene, ethoxy- c109922  
299 C4H8O Cyclobutanol c2919235  
300 C4H8O Furan, tetrahydro- thf  
301 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
302 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
303 CHOCH2CH2CH3 Butanal butanal  
304 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
305 C3H8O2 Methane, dimethoxy- c109875  
306 C3H8O2 Propylene glycol c57556  
307 C3H8S2 1,3-Propanedithiol c109808  
308 C4H10O 2-Butanol, (.+/-.)- butanol2  
309 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
310 C4H10O Ethoxy ethane etoet  
311 C4H10O Propane, 2-methoxy- c598538  
312 C4H10O+ 1-Butanol cation butanol1+  
313 C2H5SC2H5 Diethyl sulfide etset  
314 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
315 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
316 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
317 FNO3 Fluorine nitrate fno3  
318 TiCl4 Titanium tetrachloride ticl4  
319 ClO4- perchlorate anion clo4-  
320 BF4- tetrafluoroboron anion bf4-  
321 ClFO3 Perchloryl fluoride clfo3  
322 SO2Cl2 Sulfuryl chloride so2cl2  
323 F3NO Nitrogen trifluoride oxide f3no  
324 F3PO Phosphoryl fluoride pf3o  
325 Cl3PO Phosphoryl chloride pcl3o  
326 CF4 Carbon tetrafluoride cf4  
327 SiF4 Silicon tetrafluoride sif4  
328 CFCl3 Trichloromonofluoromethane cfcl3  
329 CCl4+ Carbon tetrachloride cation ccl4+  
330 SiCl4 Silane, tetrachloro- sicl4  
331 CF3I trifluoroiodomethane cf3i  
332 CCl3I trichloroiodomethane ccl3i  
333 CFClBrI fluorochlorobromoiodomethane cfclbri  
334 CF2I2 difluorodiiodomethane cf2i2  
335 CCl2I2 dichlorodiiodomethane ccl2i2  
336 CBr3I tribromoiododmethane cbr3i  
337 GeBr4 Germanium tetrabromide gebr4  
338 CI4 tetraiodomethane ci4  
339 SiI4 silicon tetraiodide sii4  
340 CHClCCl2 Trichloroethylene chclccl2  
341 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
342 HSO3F Fluorosulfonic acid hso3f  
343 CHClCCHCl 1,3-dichloroallene chclcchcl  
344 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
345 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
346 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
347 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
348 NH3BCl3 Amminetrichloroboron nh3bcl3  
349 C3H5ClO Oxirane, (chloromethyl)- c106898  
350 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
351 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
352 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
353 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
354 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
355 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
356 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
357 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
358 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
359 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
360 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
361 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
362 C4H9F 1-fluorobutane butaf1  
363 CH3CHFCH2CH3 2-fluorobutane butaf2  
364 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
365 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
366 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
367 XeF4 Xenon tetrafluoride xef4  
368 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
369 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
370 C6H5 phenyl phenyl  
371 C6H6 2,4-Hexadiyne hexadiyne  
372 C6H6 3,4-Dimethylenecyclobutene cb34m  
373 C6H6 Benzene benzene  
374 C6H6+ Benzene cation c6h6+  
375 C6H8 (E)-hexa-1,3,5-triene c821078  
376 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
377 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
378 C6H8 1,3-Cyclohexadiene cyhexadiene13  
379 C6H8 3-Methylenecyclopentene c930267  
380 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
381 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
382 C6H10 1,3-Hexadiene, (E)- hexdi13e  
383 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
384 C6H10 1,4-Hexadiene, (E)- hexdi14t  
385 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
386 C6H10 1-Butyne, 3,3-dimethyl- c917920  
387 C6H10 1-Hexyne hexyne1  
388 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
389 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
390 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
391 C6H10 2-Hexyne c764352  
392 C6H10 cyclohexene cyclohexene  
393 C6H10 Cyclopentene, 1-methyl- c693890  
394 C6H10 Cyclopentene, 3-methyl- c1120623  
395 C6H10 Cyclopentene, 4-methyl- c1759815  
396 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
397 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
398 C6H12 (E)-2-Hexene e2hexene  
399 C6H12 (E)-3-methylpent-2-ene c616126  
400 C6H12 (Z)-3-methylpent-2-ene c922623  
401 C6H12 2,3-dimethyl-but-2-ene tmeet  
402 C6H12 3-methylenepentane c760214  
403 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
404 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
405 C6H12 Cyclopentane, methyl- c96377  
406 C6H12 Ethylcyclobutane c4806615  
407 C6H14 Butane, 2,2-dimethyl- buta22  
408 C6H14 Butane, 2,3-dimethyl- buta23  
409 C6H14 Hexane hexane  
410 C6H14 Pentane, 2-methyl- penta2  
411 C6H14 Pentane, 3-methyl- penta3  
412 C4N2 2-Butynedinitrile c4n2  
413 C3H3N3 1,3,5-Triazine triazine135  
414 CH3N5 5-Aminotetrazole c4418615  
415 C4H4N2 1,3-Diazine diazine13  
416 C4H4N2 Pyridazine pyridazine  
417 C4H4N2 Succinonitrile c110612  
418 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
419 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
420 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
421 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
422 C5H5N E-2,4-pentadienenitrile bdcn  
423 C5H5N Pyridine pyridine  
424 C4H6N2 1H-Imidazole, 2-methyl- c693981  
425 C5H7N (E)-2-Pentenenitrile c26294984  
426 C5H7N (E)-3-Pentenenitrile c16529661  
427 C5H7N (Z)-2-Pentenenitrile c25899507  
428 C5H7N 1H-Pyrrole, 1-methyl- c96548  
429 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
430 C5H9N Butanenitrile, 2-methyl- c18936179  
431 C5H9N Pentanenitrile c110598  
432 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
433 C5H11N Cyclopentanamine cypentam  
434 C5H11N Piperidine piper  
435 C4H12N2 1,2-Butanediamine c4426486  
436 C4H12N2 2-Methyl-1,2-propanediamine c811938  
437 Li2CO3 Lithium Carbonate li2co3  
438 C4H4O2 2(5H)-Furanone furanone  
439 C4H4O2 2-Oxetanone, 4-methylene- c674828  
440 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
441 C3H4S3 1,3-Dithiolane-2-thione c822388  
442 C2H4O4 Formic acid dimer fadimer  
443 C4H5NO 3-Methylisoxazole isox3m  
444 C4H5NO Isoxazole, 5-methyl- c5765446  
445 C4H5NS 4-Methylthiazole c693958  
446 C5H6S Thiophene, 2-methyl- c554143  
447 C5H6S Thiophene, 3-methyl- c616444  
448 C4H6O2 2-Propenoic acid, methyl ester c96333  
449 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
450 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
451 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
452 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
453 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
454 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
455 CH6N4S Carbonothioic dihydrazide thiacarb  
456 C2H6N2O2 (E)-Azodioxymethane c37765154  
457 C2H6N2O2 Dimethylnitroamine c4164287  
458 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
459 C2H6O3S Sulfurous acid, dimethyl ester c616422  
460 C4H7NO Methacrylamide c79390  
461 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
462 HCONH2CN2H4 formamide aminomethanimine dimer d13  
463 CH3CH(CH3)ONO Isopropyl nitrite c541424  
464 NH2COOC2H5 Urethane urethane  
465 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
466 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
467 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
468 NH2CONHC2H5 Urea, ethyl- c625525  
469 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
470 C4H8O2 1,4-Dioxane dioxan14  
471 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
472 C4H8OS s-Ethyl thioacetate c625605  
473 C3H8O3 1,2,3-Propanetriol glycerin  
474 C3H8O2S (Methylsulfonyl)ethane c594434  
475 C4H9NO Butanamide c541355  
476 C4H9NO Propanamide, 2-methyl- c563837  
477 C5H10O 2-Butanone, 3-methyl- c563804  
478 C5H10O 2H-Pyran, tetrahydro- c142687  
479 C5H10O 2-Pentanone mpk  
480 C5H10O Cyclopentanol c96413  
481 C5H10O Oxetane, 3,3-dimethyl- c6921353  
482 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
483 C5H10S 3-Ethylthio-1-propene c5296628  
484 C5H10S Cyclopentanethiol c1679078  
485 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
486 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
487 C4H10O2 1,1-Dimethoxyethane c534156  
488 C4H10O2 1,3-Butanediol budiol13  
489 C4H10O2 1,4-Butanediol budiol14  
490 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
491 C4H10OS Diethyl sulfoxide c70291  
492 C4H10S2 1,4-Butanedithiol budisl14  
493 C4H11NO Diethylhydroxylamine c3710847  
494 C5H12O 1-Butanol, 2-methyl- c137326  
495 C5H12O 1-Butanol, 3-methyl- c123513  
496 C5H12O 1-Pentanol pentanol1  
497 C5H12O 2-Butanol, 3-methyl- c598754  
498 C5H12O 2-Pentanol peol2  
499 C5H12O Butane, 1-methoxy- meobu  
500 C5H12O Propane, 1-ethoxy- proet  
501 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
502 C5H12S 1-Butanethiol, 2-methyl- c1878188  
503 C5H12S 1-Butanethiol, 3-methyl- c541311  
504 C5H12S 1-Pentanethiol c110667  
505 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
506 C5H12S 2-Butanethiol, 2-methyl- c1679090  
507 C5H12S 2-Butanethiol, 3-methyl- c2084186  
508 C5H12S Butane, 1-(methylthio)- c628295  
509 C5H12S Ethyl propyl sulfide c4110503  
510 C5H12S Propane, 2-(ethylthio)- c5145993  
511 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
512 CF3CN Acetonitrile, trifluoro- cf3cn  
513 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
514 B2F4 Diboron tetrafluoride b2f4  
515 C2F4 Tetrafluoroethylene c2f4  
516 C2F4+ Tetrafluoroethylene cation c2f4+  
517 C2FCl3 fluorotrichloroethene c2fcl3  
518 C2Cl4 Tetrachloroethylene c2cl4  
519 PF5 Phosphorus pentafluoride pf5  
520 PCl5 Phosphorus pentachloride pcl5  
521 SbCl5 Antimony pentachloride sbcl5  
522 IF5 pentafluoroiodine if5  
523 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
524 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
525 C4H8Cl2 1,4-Dichlorobutane c110565  
526 C4H8Cl2 Butane, 1,2-dichloro- c616217  
527 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
528 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
529 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
530 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
531 C5H11Cl Pentane, 1-chloro- pencl1  
532 C6H5CH3 toluene toluene  
533 C7H8 cycloheptatriene cht  
534 C7H8 Quadricyclane qucy  
535 C7H12 Norbornane nor  
536 C7H16 2-methylhexane 2mhex  
537 C7H16 3-methylhexane hex3m  
538 C6H7N 2-Methylpyridine mp  
539 C6H5NH2 aniline aniline  
540 N2O5 Dinitrogen pentoxide n2o5  
541 C4H2O3 Maleic Anhydride malan  
542 C5H5NO 2(1H)-Pyridinone c72762006  
543 C5H5NO 2(3H)-Pyridinone c9000048  
544 C5H5NO 2(5H)-Pyridinone c9000037  
545 C5H5NO 2-Pyridinol c109104  
546 C5H5NO 3(2H)-Pyridinone c9000004  
547 C5H5NO 3(4H)-Pyridinone c9000026  
548 C5H5NO 3(6H)-Pyridinone c9000015  
549 C5H5NO 3-Pyridinol c109002  
550 C5H5NO 4(1H)-Pryidinone c9000060  
551 C5H5NO 4(3H)-Pryidinone c9000059  
552 C5H5NO 4-Pyridinol c626642  
553 C6H5OH phenol phenol  
554 C6H6O 2,4-Cyclohexadienone c24599573  
555 C6H5SH Benzenethiol phsh  
556 HO2CCHNH2CH2OH Serine serine  
557 C4H8O2S Sulfolane sulfolane  
558 CH(C2H3)3 trivinyl methane tvm  
559 C6H10O cyclohexanone chexo  
560 C6H12O hexanal c6h12o  
561 CF3COCl trifluoroacetyl chloride cf3cocl  
562 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
563 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
564 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
565 CCl3CHCl2 pentachloroethane ccl3chcl2  
566 C6H5F Fluorobenzene bzf  
567 C6H5Cl chlorobenzene bzcl  
568 C6H5Br bromobenzene bzbr  
569 C6H5CHCH2 Styrene styrene  
570 C8H8 cyclooctatetraene cot  
571 C6H5CH2CH3 Ethylbenzene etbz  
572 CH3C6H4CH3 meta-xylene mxylene  
573 CH3C6H4CH3 paraxylene pxylene  
574 C8H16 cyclooctane cyclooct  
575 C8H18 Octane c8h18  
576 C4O4-- squarate dianion c4o4--  
577 S8 Octasulfur s8  
578 C4H4N2O2 Uracil uracil  
579 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
580 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
581 C2F6 hexafluoroethane c2f6  
582 IF7 Iodine heptafluoride if7  
583 C6H4F2 metadifluorobenzene mdfb  
584 C9H12 n-propyl benzene prbz  
585 C8H7N Indole indole  
586 C10H16 adamantane adamantane  
587 Fe(CO)5 Iron pentacarbonyl ipc  
588 Fe(C5H5)2 ferrocene fecp2  
589 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
590 C12H8 Acenaphthylene acenaph  
591 C12H10 biphenyl biphenyl  
592 C6F6 hexafluorobenzene c6f6  
593 C13H10 Fluorene fluorene  
594 C14H10 Anthracene anth  
595 C14H10 Phenanthrene phenanthrene  
596 C12H10N2 azobenzene azobenzene  
597 C18H12 Tetracene tetracene