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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 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 cation 2SKh
12 HeH+ Helium hydride cation 1ΣC∞v
13 He2+ helium diatomic cation 2ΣuD∞h
14 Li Lithium atom 2SKh
15 Li- Lithium atom anion 1SKh
16 Na Sodium atom 2SKh
17 K Potassium atom 2SKh
18 LiH Lithium Hydride 1ΣC∞v
19 LiH- lithium hydride anion 2ΣC∞v
20 LiH+ lithium hydride cation 2ΣC∞v
21 NaH sodium hydride 1ΣC∞v
22 NaH- sodium hydride anion 2ΣC∞v
23 NaH+ sodium hydride cation 2ΣC∞v
24 KH Potassium hydride 1ΣC∞v
25 KH+ Potassium hydrogen cation 2ΣC∞v
26 Be Beryllium atom 1SKh
27 Be- Beryllium atom anion 2PKh
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 anion 2DKh
33 Ca+ Calcium atom cation 2SKh
34 BeH beryllium monohydride 2ΣC∞v
35 BeH- berylium monohydride anion 1ΣC∞v
36 BeH+ beryllium monohydride cation 1ΣC∞v
37 MgH magnesium monohydride 2ΣC∞v
38 MgH- magnesium monohydride anion 1ΣC∞v
39 MgH+ magnesium monohydride cation 1ΣC∞v
40 CaH Calcium monohydride 2ΣC∞v
41 CaH+ Calcium monohydride cation 2ΣC∞v
42 TiH Titanium monohydride 4ΦC∞v
43 ZnH Zinc monohydride 2ΣC∞v
44 ZnH+ Zinc, protonated   
45 BeH2 beryllium dihydride 1ΣgD∞h
46 BeH2+ Beryllium dihydride cation 2ΣC∞v
47 BeH2+ Beryllium dihydride cation 2ΣuD∞h
48 BeH2+ Beryllium dihydride cation   
49 MgH2 magnesium dihydride 1ΣgD∞h
50 CaH2 Calcium Hydride 1ΣgD∞h
51 ZnH2 Zinc hydride 1ΣgD∞h
52 B Boron atom 2PKh
53 B- Boron atom anion 3PKh
54 Al Aluminum atom 2PKh
55 Al- Aluminum atom anion 3PKh
56 Al- Aluminum atom anion 1DKh
57 Al+ Aluminum atom cation 1SKh
58 Sc Scandium atom 2DKh
59 Sc+ Scandium cation 3DKh
60 Ga Gallium atom 2P 
61 Ga- Gallium atom anion 3POh
62 Ga+ Gallium atom cation 1S 
63 BH Boron monohydride 1ΣC∞v
64 BH Boron monohydride 3ΠC∞v
65 BH- boron monohydride anion 2ΠC∞v
66 BH- boron monohydride anion 4ΣC∞v
67 BH+ boron monohydride cation 2ΣC∞v
68 AlH aluminum monohydride 1ΣC∞v
69 AlH- aluminum monohydride anion 2ΠC∞v
70 AlH+ aluminum monohydride cation 2ΣC∞v
71 ScH Scandium monohydride 1ΣC∞v
72 ScH+ Scandium monohydride cation 2ΣC∞v
73 GaH Gallium monohydride 1ΣC∞v
74 GaH+ Gallium monohydride cation 2ΣC∞v
75 BH2 boron dihydride 2A1C2v
76 BH2- boron dihydride anion 3B1C2v
77 BH2- boron dihydride anion 1A1C2v
78 BH2+ Boron dihydride cation 1ΣgD∞h
79 AlH2 aluminum dihydride 2A1C2v
80 AlH2- aluminum dihydride anion 1A1C2v
81 AlH2+ aluminum dihydride cation 1ΣgD∞h
82 BH3 boron trihydride 1A1'D3h
83 BH3- boron trihydride anion 2A2"D3h
84 BH3+ boron trihydride cation 2E'D3h
85 BH3+ boron trihydride cation 2B2C2v
86 BH3+ boron trihydride cation  C2v
87 AlH3 aluminum trihydride 1A1'D3h
88 AlH3- aluminum trihydride anion 2A2"D3h
89 AlH3- aluminum trihydride anion  C3v
90 ScH3 Scandium trihydride 1A1'D3h
91 ScH3 Scandium trihydride 1A1C3v
92 GaH3 Gallium trihydride 1A1'D3h
93 BH4 borohydride 2B2C2v
94 BH4- borohydride anion 1A1Td
95 AlH4- Aluminum tetrahydride anion 1A1Td
96 C Carbon atom 3P0Kh
97 C- Carbon atom anion 4SKh
98 C- Carbon atom anion 2DKh
99 C+ Carbon atom cation 2PKh
100 Si Silicon atom 3PKh
101 Si- Silicon atom anion 4SKh
102 Si+ Silicon atom cation 2PKh
103 Ti Titanium atom 3FKh
104 Ge Germanium atom 3PKh
105 Ge- Germanium anion 4SKh
106 Ge+ Germanium cation 2PKh
107 CH Methylidyne 2Π1/2C∞v
108 CH Methylidyne 4Σ-C∞v
109 CH- methylidyne anion 3ΣC∞v
110 CH+ Methylidyne cation 1ΣC∞v
111 SiH Silylidyne 2ΠC∞v
112 SiH- silicon monohydride anion 3ΣC∞v
113 SiH+ silicon monohydride cation 1ΣC∞v
114 GeH germylidene 2ΠC∞v
115 GeH+ Germaniun monohyrdide cation 1ΣC∞v
116 CH2 Methylene 3B1C2v
117 CH2 Methylene 1A1C2v
118 CH2- methylene anion 2B1C2v
119 CH2+ methylene cation 2A1C2v
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 2B2D2d
142 CHD3 methane-d3 1A1C3v
143 SiH4 Silane 1A1Td
144 SiH4+ Silane cation 2B1C2v
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 1Δ+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 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 NH3 Ammonia 1A1C3v
180 NH3- Ammonia anion 2A1C3v
181 NH3+ ammonia cation 2A2"D3h
182 PH3 Phosphine 1A1C3v
183 PH3+ Phosphine cation 2A1C3v
184 AsH3 Arsine 1A1C3v
185 AsH3+ Arsine cation 2A1C3v
186 AsH4+ Arsonium   
187 NH4 Ammonium radical   
188 NH4+ ammonium cation 1A1Td
189 PH4 Phosphoranyl radical   
190 PH4+ phosphonium cation   
191 O Oxygen atom 3SKh
192 O- Oxygen atom anion 2PKh
193 O+ Oxygen atom cation 4SKh
194 S Sulfur atom 3PKh
195 S Sulfur atom   
196 S- Sulfur atom anion 2PKh
197 S+ Sulfur atom cation 4SKh
198 Se Selenium atom 3PKh
199 Se- Selenium atom anion 2PKh
200 Se+ Selenium atom cation 4SKh
201 OH Hydroxyl radical 2ΠC∞v
202 OH- hydroxide anion 1ΣC∞v
203 OH+ hydoxyl cation 3ΣC∞v
204 OH+ hydoxyl cation 3ΠC∞v
205 OH+ hydoxyl cation 1ΣC∞v
206 HS Mercapto radical 2ΠC∞v
207 HS- mercapto anion 1ΣC∞v
208 HS+ sulfur monohydride cation 3ΣC∞v
209 CrH Chromium hydride 6ΣC∞v
210 CrH+ Chromium hydride cation 5ΣC∞v
211 HSe Selenium monohydride 2ΠC∞v
212 HSe- selenium monohydride anion 1ΣC∞v
213 HSe+ selenium monohydride cation 3ΣC∞v
214 HSe+ selenium monohydride cation 1ΣC∞v
215 H2O Water 1A1C2v
216 H2O- water anion 2A1C2v
217 H2O- water anion 2A'Cs
218 H2O+ water cation 2B1C2v
219 HDO Water-d1 1A1C2v
220 H2S Hydrogen sulfide 1A1C2v
221 H2S- Hydrogen sulfide anion 2A'Cs
222 H2S+ Hydrogen sulfide cation 2B1C2v
223 H2Se Hydrogen selenide 1A1C2v
224 H2Se+ Hydrogen selenide cation 2B1C2v
225 H3O+ hydronium cation 1A1C3v
226 H3S+ Sulfonium cation 1A1C3v
227 H3Se+ Hydrogen Selenide, protonated 1A1C3v
228 F Fluorine atom 2PKh
229 F- Fluorine atom anion 1SKh
230 F+ Fluorine atom cation 3SKh
231 F+ Fluorine atom cation 1DKh
232 Cl Chlorine atom 2PKh
233 Cl- Chlorine atom anion 1SKh
234 Cl+ Chlorine atom cation 3PKh
235 Cl+ Chlorine atom cation 1DKh
236 Br Bromine atom 2PKh
237 Br- Bromine atom anion 1SKh
238 Br+ Bromine atom cation 3PKh
239 DF Hydrofluoric acid-d 1ΣC∞v
240 HF Hydrogen fluoride 1ΣC∞v
241 HF- hydrogen fluoride anion 2ΣC∞v
242 HF+ hydrogen fluoride cation 2ΠC∞v
243 HCl Hydrogen chloride 1ΣC∞v
244 HCl- hydrogen chloride anion 2ΣC∞v
245 HCl+ hydrogen chloride cation 2ΠC∞v
246 HBr hydrogen bromide 1ΣC∞v
247 HBr- hydrogen bromide anion 2ΣC∞v
248 HBr+ hydrogen bromide cation 2ΠC∞v
249 H2F+ dihydrogen fluoride cation 1A1C2v
250 H2Cl+ dihydrogen monochloride cation 1A1C2v
251 H2Br+ protonated hydrogen bromide 2A1C2v
252 Ne Neon atom 1SKh
253 Ne Neon atom   
254 Ne- Neon atom anion 2SKh
255 Ne+ Neon atom cation 2PKh
256 Ar Argon atom 1SKh
257 Ar- Argon atom anion 2SKh
258 Ar+ Argon atom cation 2PKh
259 Kr Krypton atom 1SKh
260 Kr+ Krypton cation 2PKh
261 HeLi+ Helium Lithium cation   
262 NeH neon hydrogen 2ΣC∞v
263 NeH+ neon hydrogen cation 1ΣC∞v
264 ArH+ Argon hydride cation 1ΣC∞v
265 KrH+ Protonated Krypton 1ΣC∞v
266 H2Ar H2 Ar dimer 1ΣC∞v
267 Ni Nickel atom 3FKh
268 Li2 Lithium diatomic 1ΣgD∞v
269 Li2- lithium diatomic anion 2ΣuD∞h
270 Li2+ lithium diatomic cation 2ΣgD∞h
271 NaLi lithium sodium 1ΣC∞v
272 NaLi- lithium sodium anion 2ΣC∞v
273 NaLi+ lithium sodium cation 2ΣC∞v
274 LiK Lithium Potassium 1ΣC∞v
275 Na2 Sodium diatomic 1ΣgD∞h
276 Na2- sodium diatomic anion 2ΣuD∞h
277 Na2+ sodium diatomic cation 2ΣgD∞h
278 NaK Sodium Potassium 1ΣC∞v
279 NaK+ Sodium Potassium diatomic cation 1
280 K2 Potassium diatomic 1ΣgD∞h
281 LiBe Lithium Beryllium 2ΣC∞v
282 LiMg Lithium magnesium 2ΣC∞v
283 NaBe Sodium Beryllium 2ΣC∞v
284 NaMg Sodium Magnesium 2ΣC∞v
285 Be2 Beryllium diatomic 1ΣgD∞h
286 Be2 Beryllium diatomic 3ΠgD∞h
287 Be2- Beryllium diatomic anion 2ΠuD∞h
288 Be2+ Beryllium diatomic cation 2ΣuD∞h
289 BeMg Beryllium Magnesium 1ΣC∞v
290 Mg2 Magnesium diatomic 1ΣgD∞h
291 Mg2- magnesium diatomic anion 2ΠUD∞h
292 Mg2+ magnesium diatomic cation 2ΣuD∞h
293 Ca2 Calcium diatomic 1ΣGD∞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 CaC Calcium monocarbide   
324 BC boron monocarbide 4Σ-C∞v
325 BC boron monocarbide 2ΠC∞v
326 BC- boron monocarbide anion 3ΠuC∞v
327 BC- boron monocarbide anion 1Σg+C∞v
328 BC+ boron monocarbide cation 3ΣC∞v
329 BC+ boron monocarbide cation 1ΣC∞v
330 AlC Aluminum carbide 4ΣC∞v
331 BSi Boron silicide 4ΣC∞v
332 BSi Boron silicide 2ΣC∞v
333 C2 Carbon diatomic 1Σg+D∞h
334 C2 Carbon diatomic 3ΠuD∞h
335 C2- carbon diatomic anion 2ΣgD∞h
336 C2+ carbon diatomic cation 4ΣgD∞h
337 C2+ carbon diatomic cation 2ΠD∞h
338 SiC silicon monocarbide 3ΣC∞v
339 SiC silicon monocarbide 1ΣC∞v
340 SiC- silicon monocarbide anion 2ΣgC∞v
341 SiC+ silicon monocarbide cation 2ΠC∞v
342 Si2 Silicon diatomic 3ΣgD∞h
343 Si2 Silicon diatomic 1ΣgD∞h
344 Si2- silcon diatomic anion 2ΣgD∞h
345 Si2+ silcon diatomic cation 2ΠD∞h
346 GeC Germanium monocarbide 1ΣC∞v
347 GeC Germanium monocarbide   
348 SiGe Silicon Germanium   
349 SiGe Silicon Germanium   
350 Ge2 Germanium diatomic 3ΣgD∞h
351 Ge2 Germanium diatomic 1ΣGD∞h
352 C2H Ethynyl radical 2ΣC∞v
353 C2H- Ethynyl anion 1ΣC∞v
354 C2H+ Ethynyl cation 3ΠC∞v
355 C2H+ Ethynyl cation 1ΣC∞v
356 ZnCH2 Zinc methylene 3B1C2v
357 ZnCH2 Zinc methylene 1A1C2v
358 ZnCH2 Zinc methylene 1A'Cs
359 C2H2 Acetylene 1ΣgD∞h
360 C2H2+ acetylene cation 2ΠuD∞h
361 C2H2+ acetylene cation   
362 CCH2 vinylidene 1A1C2v
363 CCH2 vinylidene 3B2C2v
364 H2CC- vinylidene anion   
365 HCCH- acetylene anion   
366 Si2H2 disilyne   
367 Si2H2 disilyne   
368 Si2H2 disilyne   
369 CH3Li methyl lithium 1A1C3v
370 ZnCH3 Zinc monomethyl 2A1C3v
371 CH2BH methyleneborane 1A1C2v
372 C2H3 vinyl 2A'Cs
373 C2H3- vinyl anion 1A'Cs
374 C2H3+ vinyl cation 1A1C2V bridging H
375 C2H3+ vinyl cation 1A1C2V HCCH2
376 C2H4 Ethylene 1AgD2h
377 C2H4- Ethylene anion 2B2gD2h
378 C2H4- Ethylene anion 2AgC2h
379 C2H4+ Ethylene cation 2B3uD2h
380 C2H4+ Ethylene cation 2B3D2
381 CH3CH methylmethylene 3A"Cs
382 CH2SiH2 silaethylene 1A1C2v
383 Si2H4 Disilene   
384 Si2H4 Disilene   
385 Si2H4 Disilene   
386 CH3BH2 methylborane 1A'Cs
387 C2H5 Ethyl radical 2A'Cs
388 C2H5- Ethyl anion 1A'Cs
389 C2H5+ Ethyl cation 1A1C2v
390 C2H6 Ethane 1A1gD3d
391 C2H6 Ethane 1A1'D3h
392 C2H6+ ethane cation 2BgC2h
393 C2H6+ ethane cation 2AgCi
394 CH3SiH3 methyl silane 1A1C3
395 Si2H6 disilane 1EuD3d
396 GeH3CH3 methyl germane 1A1C3v
397 C2H7+ Ethane, protonated 1AC2
398 LiN Lithium Nitride 3ΣC∞v
399 LiN Lithium Nitride 1ΣC∞v
400 LiN+ Lithium Nitride cation 4ΣC∞v
401 LiP Lithium monophosphide   
402 LiP Lithium monophosphide   
403 BeN Beryllium mononitride 4ΣC∞v
404 BeN Beryllium mononitride 2ΠC∞v
405 BeN- Beryllium mononitride anion 1ΣC∞v
406 BeN+ Beryllium mononitride cation 3ΣC∞v
407 BeN+ Beryllium mononitride cation 1ΣC∞v
408 MgN Magnesium Nitride   
409 MgN Magnesium Nitride   
410 BN- boron nitride anion 2ΣC∞v
411 AlN- aluminum mononitride anion 2ΣC∞v
412 AlN+ aluminum mononitride cation 2ΠC∞v
413 BP Boron monophosphide 3ΠC∞v
414 BP Boron monophosphide 1ΣC∞v
415 AlP Aluminum monophosphide 3ΣC∞v
416 AlP Aluminum monophosphide 3ΠC∞v
417 AlP Aluminum monophosphide 1ΣC∞v
418 GaN Gallium mononitride 3ΠC∞v
419 GaN Gallium mononitride 1ΣC∞v
420 GaP Gallium monophosphide 3ΣC∞v
421 GaP Gallium monophosphide 1ΣC∞v
422 GaAs Gallium arsenide 3Π 
423 GaAs Gallium arsenide 1Σ 
424 BN boron nitride 3ΠC∞v
425 BN boron nitride 1ΣC∞v
426 BN+ boron nitride cation 2ΠC∞v
427 AlN Aluminum nitride 3ΠiC∞v
428 AlN Aluminum nitride 1ΣC∞v
429 CN Cyano radical 2ΣC∞v
430 CN- cyanide anion 1ΣC∞v
431 CN+ Cyano cation 1ΣC∞v
432 CP Carbon monophosphide 2ΣC∞v
433 CP- carbon monophosphide anion 1ΣC∞v
434 CP+ carbon monophosphide cation 3ΣC∞v
435 CP+ carbon monophosphide cation 1ΣC∞v
436 SiN Silicon nitride 2ΣC∞v
437 SiN- silicon mononitride anion 1ΣC∞v
438 SiN+ silicon mononitride cation 3ΠC∞v
439 SiP Silicon monophosphide 2ΠC∞v
440 SiP- Silicon monophosphide anion 1ΣC∞v
441 SiP+ Silicon monophosphide cation 3ΣC∞v
442 SiP+ Silicon monophosphide cation 1ΣC∞v
443 N2 Nitrogen diatomic 1ΣgD∞h
444 N2 Nitrogen diatomic   
445 N2- nitrogen diatomic anion 2ΠgD∞h
446 N2+ diatomic nitrogen cation 2ΣgD∞h
447 PN Phosphorus mononitride 1ΣC∞v
448 PN- phosphorus nitride anion 2ΠC∞v
449 PN+ phosphorus nitride cation 2ΠC∞v
450 P2 Phosphorus diatomic 1ΣgD∞h
451 P2- phosphorus diatomic anion 2ΠgD∞h
452 P2+ phosphorus diatomic cation 2ΠUD∞h
453 AsN Arsenic mononitride 1ΣC∞v
454 AsP Arsenic monophosphide 1ΣC∞v
455 As2 Arsenic diatomic 1ΣgD∞h
456 HNB hydrogen nitrogen boron 2ΣC∞v
457 HCN Hydrogen cyanide 1ΣC∞v
458 HCN- Hydrogen cyanide anion 2A'Cs
459 HCN+ hydrogen cyanide cation 2ΠC∞v
460 HNC+ hydrogen isocyanide cation   
461 HCP Phosphaethyne 1ΣC∞v
462 HCP+ Phosphaethyne cation   
463 NNH Dinitrogen monohydride 2A'Cs
464 NNH+ Dinitrogen monohydride cation 1ΣC∞v
465 HPO Hydrogen phosphorus oxide 1A'Cs
466 LiNH2 lithium amide   
467 HBNH Boranimine 1ΣC∞v
468 CNH2 Aminomethylidyne radical 2B2C2v
469 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
470 H2CN Dihydrogen cyanide radical 2B2C2v
471 H2CN+ hydrocyanonium cation 1A1C2v
472 HCNH methyleneazane 2A'CS cis
473 HCNH methyleneazane 2A'CS trans
474 HCNH+ N-protonated HCN 1ΣC∞v
475 H2NN Isodiazene   
476 N2H2 (E)-diazene 1AgC2h
477 N2H2 (Z)-Diazene 1A1C2v
478 CH2NH Methanimine 1A'Cs
479 CH2NH+ Methanimine cation   
480 CHNH2 aminomethylene   
481 CHNH2+ Aminocarbene cation   
482 CH2PH Phosphaethene 1A'Cs
483 BH2NH2 Boranamine   
484 CH2NH2+ methyleneamine cation 1A1C2v
485 N2H4 Hydrazine 1AC2
486 N2H4+ hydrazine cation 2AGC2h
487 P2H4 Diphosphine 1AC2
488 CH3NH2 methyl amine 1A'Cs
489 CH3NH2+ methyl amine cation 2A'Cs
490 CH3PH2 Methyl phosphine 1A'Cs
491 SiH3NH2 Silane, amino   
492 N2H5+ protonated hydrazine 1A'Cs
493 BH3PH3 borane phosphine   
494 BH3NH3 borane ammonia 1A1C3v
495 CH3NH3 methyl ammonium radical 2A1C3v
496 CH3NH3+ protonated methylamine 1A1C3v
497 CH3PH3+ methyl phosphine, protonated 1A1C3v
498 NH3NH3 Ammonia Dimer 1AgC2h
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 cation 3ΣC∞v
508 KO Potassium monoxide 2ΣC∞v
509 KO+ Potassium monoxide cation 3ΣC∞v
510 NaS Sodium sulfide 2ΠC∞v
511 LiSe Lithium monoselenide   
512 BeO beryllium oxide 1ΣC∞v
513 BeO- Beryllium monoxide anion 2ΣC∞v
514 BeO+ Beryllium monoxide cation 2ΠC∞v
515 BeS beryllium sulfide 1ΣC∞v
516 MgO magnesium oxide 1Σ+C∞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 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 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 GeO Germanium monoxide 1ΣC∞v
556 GeO+ Germanium monoxide cation 2ΣC∞v
557 GeS Germanium monosulfide 1ΣC∞v
558 SiSe Silicon Monoselenide   
559 SiSe+ Silicon Monoselenide cation   
560 GeSe Germanium monoselenide   
561 NO Nitric oxide 2ΠC∞v
562 NO- nitric oxide anion 3ΣC∞v
563 NO- nitric oxide anion 1ΔC∞v
564 NO+ nitric oxide cation 1ΣC∞v
565 NS Mononitrogen monosulfide 2ΠC∞v
566 NS- nitrogen sulfide anion 3ΣC∞v
567 NS- nitrogen sulfide anion 1ΣC∞v
568 NS+ nitrogen sulfide cation 1ΣC∞v
569 PO Phosphorus monoxide 2ΠC∞v
570 PO- phosphorus monoxide anion 3ΣC∞v
571 PO+ phosphorus monoxide cation 1ΣC∞v
572 PS phosphorus sulfide 2ΣC∞v
573 PS- phosphorus monosulfide anion 3ΣC∞v
574 PS- phosphorus monosulfide anion 1ΣC∞v
575 PS+ phosphorus monosulfide cation 1ΣC∞v
576 VO Vanadium monoxide 4Σ- 
577 AsO Arsenic monoxide 2ΠC∞v
578 NSe Nitrogen monoselenide 2ΠC∞v
579 AsS Arsenic monosulfide 2ΠC∞v
580 PSe Phosphorus monoselenide 2ΠC∞v
581 AsSe Arsenic monoselenide 2ΠC∞v
582 O2 Oxygen diatomic 3ΣgD∞h
583 O2 Oxygen diatomic 1ΔgD∞h
584 O2- oxygen diatomic anion 2ΠD∞h
585 O2-- dioxygen dianion   
586 O2+ diatomic oxygen cation 2ΠgD∞h
587 SO Sulfur monoxide 3ΣC∞v
588 SO Sulfur monoxide 1ΣC∞v
589 SO- sulfur monoxide anion 2ΠC∞v
590 SO+ sulfur monoxide cation 2ΠC∞v
591 S2 Sulfur diatomic 3ΣgD∞h
592 S2 Sulfur diatomic 1ΣD∞h
593 S2- sulfur diatomic anion 2ΠD∞h
594 S2+ sulfur diatomic cation 2ΠD∞h
595 SeO Selenium monoxide 3ΣC∞v
596 SeO Selenium monoxide 1?C∞v
597 SeO- selenium monoxide anion 2ΠC∞v
598 SeO+ selenium monoxide cation 2ΠC∞v
599 SeS- selenium monosulfide anion 2ΠC∞v
600 SeS+ selenium monosulfide cation 2ΠC∞v
601 Se2 Selenium diatomic 3ΣgD∞h
602 Se2 Selenium diatomic 1Σg+D∞h
603 Se2- selenium diatomic anion 2ΠD∞h
604 Se2+ selenium diatomic cation 2ΠgD∞h
605 LiOH lithium hydroxide 1ΣC∞v
606 NaOH sodium hydroxide 1ΣC∞v
607 KOH Potassium hydroxide 1ΣC∞v
608 BeOH beryllium monohydroxide 2A'Cs
609 MgOH magnesium hydroxide 2A'Cs
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 anion 1A1C3v
660 CH3O+ Methoxy cation 3A1C3v
661 H2CSH+ Thioformaldehyde, protonated 1A'Cs
662 NH2OH hydroxylamine 1A'Cs
663 NH2OH+ Hydroxylamine cation   
664 NH3O Ammonia Oxide 1A1C3v
665 H2POH Phosphinous acid 1A1'CS trans
666 H2POH Phosphinous acid 1A1'CS cis
667 H3PO Phosphine oxide 1A1C3v
668 NH2SH Thiohydroxylamine   
669 NH2SH Thiohydroxylamine   
670 NH3S sulfidoazane   
671 H3O2+ hydrogen peroxide, protonated 1A'Cs
672 CH3OH Methyl alcohol 1A'Cs
673 CH3OH- Methyl alcohol anion 2A'Cs
674 CH3OH- Methyl alcohol anion 2A'CS eclipsed
675 CH3OH+ Methyl alcohol cation 2A"Cs
676 CH3OH+ Methyl alcohol cation 2AC1
677 CH3SH Methanethiol 1A'Cs
678 CH3SH+ Methanethiol cation 2A"Cs
679 SiH3OH silanol   
680 CH3SeH Methane selenol 1A'Cs
681 NH2OH2+ protonated hydroxylamine   
682 NH3OH+ N-protonated hydroxylamine   
683 H2OH2O water dimer 1A'Cs
684 CH3OH2+ Methanol, protonated 1A'Cs
685 CH3SH2+ protonated methylsulfide 1A'Cs
686 H5O2+ Dihydroxonium ion 1AC2
687 LiF lithium fluoride 1ΣC∞v
688 LiCl lithium chloride 1ΣC∞v
689 LiCl- lithium chloride anion 2ΣC∞v
690 LiCl+ lithium chloride cation 2ΠC∞v
691 NaF sodium fluoride 1ΣC∞v
692 NaF- sodium fluoride anion 2ΣC∞v
693 NaF+ sodium fluoride cation 2ΣC∞v
694 NaCl Sodium Chloride 1ΣC∞v
695 NaCl- sodium chloride anion 2ΣC∞v
696 NaCl+ sodium chloride cation 2ΠC∞v
697 LiBr Lithium Bromide 1ΣC∞v
698 LiBr- lithium bromide anion 2ΣC∞v
699 LiBr+ lithium bromide cation 2ΠC∞v
700 NaBr Sodium Bromide 1ΣC∞v
701 NaBr- sodium bromide anion 2ΣC∞v
702 NaBr+ sodium bromide cation 2ΠC∞v
703 LiF- lithium fluoride anion 2ΣC∞v
704 LiF+ lithium fluoride cation 2ΠC∞v
705 BeF Beryllium monofluoride 2ΣC∞v
706 BeF- Beryllium monofluoride anion 1ΣC∞v
707 BeF+ Beryllium monofluoride cation 1ΣC∞v
708 BeCl beryllium monochloride 2ΣC∞v
709 MgF Magnesium monofluoride 2ΣC∞v
710 MgF- magnesium fluoride anion 1ΣC∞v
711 MgF+ magnesium fluoride cation 1ΣC∞v
712 MgCl magnesium monochloride 2ΣC∞v
713 MgCl- magnesium monochloride anion 1ΣC∞v
714 MgCl+ magnesium monochloride cation 1ΣC∞v
715 TiCl Titanium Monochloride 4ΣC∞v
716 ZnF Zinc monofluoride 2ΣC∞v
717 ZnCl Zinc monochloride 2ΣC∞v
718 CaBr Calcium monobromide   
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 Zn(CH3)2 dimethyl zinc 1A1'D3h
890 C3H6 Cyclopropane 1A1'D3h
891 CH2CHCH3 Propene 1A'Cs
892 C3H7 n-Propyl radical 2A"C1
893 C3H7+ cyclopropane, protonated   
894 CH3CHCH3 Isopropyl radical 2AC2
895 CH3CHCH3+ Isopropyl cation 1AC2
896 C3H8 Propane 1A1C2v
897 SiH2(CH3)2 dimethylsilane 1A1C2v
898 Si3H8 trisilane   
899 LiCN lithium cyanide 1ΣC*V LiCN
900 LiCN lithium cyanide 1A'Cs
901 LiCN lithium cyanide 1ΣC*V LiNC
902 NaCN Sodium Cyanide 1ΣC∞v
903 NaCN Sodium Cyanide 1ACs
904 KCN Potassium cyanide 1ΣC∞v
905 KCN Potassium cyanide 1A'Cs
906 CuCN Copper cyanide 1ΣC∞v
907 CuCN Copper cyanide 3ΠCs
908 ZnCN Zinc monocyanide 2ΣC∞v
909 ZnNC Zinc isocyanide 2ΣC∞v
910 AlCN Aluminum monocyanide   
911 AlNC Aluminum isocyanide   
912 CN2 3H-Diazirin-3-ylidene 1A1C2v
913 CNN Diazocarbene   
914 NCN Cyanoimidogen 3ΣgD∞h
915 NCN Cyanoimidogen 1ΣgD∞h
916 N3 azide radical 2ΠgD∞h
917 N3- azide anion 1ΣGD∞h
918 N3+ azide cation 3ΣgD∞h
919 N3+ azide cation 3ΣC∞v
920 HCCN cyanomethylene 3A"Cs
921 HCCN cyanomethylene   
922 HCNN diazomethyl radical   
923 HN3 hydrogen azide 1A'Cs
924 HN3+ Hydrazoic acid cation   
925 HNCNH diiminomethane 1AC2
926 CH2N2 diazirine 1A1C2v
927 CH2NN diazomethane 1A1C2v
928 NH2CN cyanamide 1A'Cs
929 NH2CN cyanamide 1A1C2v
930 HNNNH+ 1,2-Triazadienium   
931 NH2NN+ hydrazoic acid, protonated   
932 CH3CN Acetonitrile 1A1C3v
933 CH3CN+ Acetonitrile cation 2A"Cs
934 CH3NC methyl isocyanide 1A1C3v
935 CHNCH2 2H-Azirine   
936 CHNHCH 1H-Azirine   
937 H2CCNH Ethenimine   
938 H2CNCH methyleneaminomethylene   
939 HCCNH2 Ethynamine   
940 HCNCH2+ 2H-Azirine cation   
941 HNCNH2+ diiminomethane, protonated 1A'Cs
942 NCNH3+ Cyanamide, protonated 1A1C3v
943 NH2CNH+ cyanamide, cn protonated   
944 NH3CN+ cyanamide, amine protonated   
945 CH2CHNH vinylazine 2A"CS cis
946 CH2CHNH vinylazine 2A"CS trans
947 CH3CHN methylmethaniminyl radical 2A'Cs
948 NHCHNH2 aminomethanimine 1AC1
949 C2H5N Aziridine 1A'C1
950 CH2CHNH2 aminoethene 1AC1
951 CH2NCH3 N-methylmethanimine 1A'Cs
952 CH3CHNH ethanimine 1A'CS NH up
953 CH3CHNH ethanimine 1A'CS NH down
954 C2H5NH+ Protonated Aziridine 1A1C2v
955 C2H6N+ aziridine, protonated 1A1C2v
956 NH2CH2NH2 diaminomethane 1A1C2v
957 CH3CH2NH2 Ethylamine 1A'Cs
958 CH3CH2NH2 Ethylamine   
959 CH3NHCH3 Dimethylamine 1A'Cs
960 CH3PHCH3 dimethylphosphine 1A'Cs
961 (CH3)2NH2+ dimethylammonium cation 1A1C2v
962 CH3CH2NH3+ ethylamine, protonated 1A'Cs
963 Li2O+ dilithium oxide cation 2ΠD∞h
964 Li2S dilithium sulfide 1A1C2v
965 LiO2 Lithium dioxide   
966 NaO2 Sodium superoxide   
967 CCO Dicarbon monoxide 3ΣC∞v
968 CCO Dicarbon monoxide 1ΠC∞v
969 CNO- fulminate 1ΣC∞v
970 NCO isocyanato radical 2ΠC∞v
971 NCO- cyanate 1ΣC∞v
972 SCN thiocyanato radical 2ΠC∞v
973 SCN- thiocyanide anion 1ΣC∞v
974 BO2 Boron dioxide 2A'D∞h
975 BO2- Boron dioxide anion 1ΣgD∞h
976 BO2+ Boron dioxide cation 3ΣgD∞h
977 N2O Nitrous oxide 1ΣC∞v
978 N2O- Nitrous oxide anion 2A'Cs
979 N2O+ Nitrous oxide cation 2ΠC∞v
980 NNS Nitrogen sulfide 1ΣC∞v
981 PPO Phosphorus oxide phosphide 1ΣC∞v
982 CO2 Carbon dioxide 1ΣgD∞h
983 CO2- Carbon dioxide anion 2A1C2v
984 CO2+ Carbon dioxide cation 2ΠgD∞h
985 CO2+ Carbon dioxide cation 2ΠC∞v
986 OCS Carbonyl sulfide 1ΣC∞v
987 OCS+ Carbonyl sulfide cation 2ΠC∞v
988 SiO2 silicon dioxide 1ΣgD∞h
989 CS2 Carbon disulfide 1ΣgD∞h
990 CS2- Carbon disulfide anion 2A1C2v
991 CS2+ Carbon disulfide cation 2ΠD∞h
992 TiO2 Titanium dioxide 1A1C2v
993 SiS2 Silicon disulfide 1ΣGD∞h
994 GeO2 Germanium dioxide 1ΣgD∞h
995 OCSe Carbonyl selenide 1ΣC∞v
996 SCSe Carbon sulfide selenide   
997 GeS2 Germanium disulfide 1ΣGD∞h
998 CSe2 Carbon diselenide 1A1D∞h
999 NO2 Nitrogen dioxide 2A1C2v
1000 NO2- Nitrogen dioxide anion 1A1C2v
1001 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1002 NSO sulfinyl amidogen   
1003 PO2- Phosphorus dioxide anion 1A1C2v
1004 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1005 SNO Nitrogen oxide sulfide   
1006 AsO2 Aresenic dioxide 2A1C2v
1007 O3 Ozone 1A1Cs
1008 O3- Ozone anion 2B1C2v
1009 O3+ Ozone cation 2A1C2v
1010 SO2 Sulfur dioxide 1A1C2v
1011 SO2- Sulfur dioxide anion 2B1C2v
1012 SO2+ Sulfur dioxide cation 2A1C2v
1013 SSO Disulfur monoxide 1A'Cs
1014 S3 Sulfur trimer 1A1C2v
1015 S3 Sulfur trimer   
1016 S3- Sulfur trimer anion 2B1C2v
1017 S3+ Sulfur trimer cation 2B2C2v
1018 SeO2 Selenium dioxide 1A1C2v
1019 SeO2+ Selenium dioxide cation 2A1C2v
1020 HCCO ketenyl radical 2ΠC∞v
1021 HCCO ketenyl radical 2A"Cs
1022 HCNO fulminic acid 1ΣC∞v
1023 HNCO Isocyanic acid 1A'Cs
1024 HOCN cyanic acid 1A'Cs
1025 HNCS Isothiocyanic acid   
1026 HSCN thiocyanic acid 1A'Cs
1027 HCO2- formate anion 1A1C2v
1028 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1029 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1030 HCOO formate neutral radical 2A'Cs
1031 HOCO Hydrocarboxyl radical 1A'cis
1032 HOCO Hydrocarboxyl radical 1A'trans
1033 HOCO+ Hydrocarboxyl cation 1A'Cs
1034 HNO2 Nitrous acid 1A'Cs
1035 HNO2+ nitrous acid cation 2A'Cs
1036 O3H+ protonated ozone 1A'Cs
1037 O3H+ protonated ozone   
1038 SO2H+ protonated sulfur dioxide 1A'Cs
1039 C2H2O Oxirene 1A1C2v
1040 CH2CO Ketene 1A1C2v
1041 CH2CO+ Ketene cation 2B1C2v
1042 HCCOH ethynol 1A'Cs
1043 CH2CS Thioketene   
1044 Be(OH)2 Beryllium hydroxide   
1045 Be(OH)2 Beryllium hydroxide   
1046 Mg(OH)2 Magnesium dihydroxide 1AC2
1047 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1048 NH2NO Nitrosamide 1AC1
1049 CH2O2 Dioxirane 1A1C2v
1050 H2COO Dioxymethyl radical 2A'Cs
1051 H2COO+ dioxymethyl cation 2A'Cs
1052 HCOOH Formic acid 1A'Cs
1053 HCOOH Formic acid   
1054 H2O3 Hydrogen trioxide 1AC2
1055 HSSSH trisulfane 1AC2
1056 HSSSH trisulfane 1A'Cs
1057 NaOCH3 Sodium methoxide 1A1C3v
1058 CH2BOH hydroxy(methylene)borane 1A'Cs
1059 BH3CO Borane carbonyl 1A1C3v
1060 CH3BO Borane, methyloxo- 1A1C3v
1061 CH2CHO Vinyloxy radical 2A"Cs
1062 CH2COH+ ketene, protonated   
1063 CH3CO Acetyl radical 2A'Cs
1064 CH3CO- Acetyl anion 1A'Cs
1065 CH3CO+ acetyl cation 1A1C3v
1066 CH2NOH formaldoxime 1A'Cs
1067 CH3NO nitrosomethane 1A'Cs
1068 CHONH2 formamide 1A'Planar
1069 CHONH2 formamide 1ANon-Planar
1070 CNOH3 1,2-oxaziridine 1AC1
1071 HOCHNH hydroxymethylimine 1A'CS H all up
1072 HOCHNH hydroxymethylimine 1A'CS OH down
1073 HOCHNH hydroxymethylimine 1A'CS CH up
1074 CHSNH2 thioformamide   
1075 NHCHSH Methanimidothioic acid   
1076 CH2OOH CH2OOH radical 2AC1
1077 CH3OO methylperoxy radical 2A"Cs
1078 CH3OO- methylperoxy anion 1A'Cs
1079 CH3OO+ methylperoxy cation 1A'Cs
1080 C2H4O Ethylene oxide 1A1C2v
1081 C2H4O+ ethylene oxide cation   
1082 CH2CHOH ethenol 1A'Cs
1083 CH3CHO Acetaldehyde 1A'Cs
1084 CH3CHO+ acetaldehyde cation   
1085 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1086 C2H4S Thiirane 1A1C2v
1087 CH2CHSH Ethenethiol   
1088 CH3CHS Thioacetaldehyde 1A'C1
1089 H2CONH2+ protonated formamide 1A'Cs
1090 NH2CHOH+ Formamide, O-protonated   
1091 CH2(OH)2 methanediol 1AC2
1092 CH3SSH Hydrogen methyl disulfide   
1093 HSCH2SH Methanedithiol   
1094 C2H4OH+ ethylene oxide, protonated 1A'Cs
1095 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1096 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1097 CH3CH2O Ethoxy radical 2A'Cs
1098 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1099 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1100 CH3OCH2 methoxymethyl radical 2AC1
1101 NH2CH2OH aminomethanol   
1102 CH3CH2OH Ethanol 1A'Cs
1103 CH3OCH3 Dimethyl ether 1A1C2v
1104 CH3CH2SH ethanethiol 1A'Cs
1105 CH3CH2SH ethanethiol 1AC1
1106 CH3SCH3 Dimethyl sulfide 1A1C2v
1107 CH3SCH3+ dimethyl sulfide cation   
1108 CH3SeCH3 dimethylselenide 1A1C2v
1109 CuF2 Copper difluoride 2ΠgD∞h
1110 ZnF2 Zinc difluoride 1ΣGD∞h
1111 CNF iso cyanogen fluoride 1ΣC∞v
1112 FCN Cyanogen fluoride 1ΣC∞v
1113 ClCN chlorocyanogen 1ΣC∞v
1114 BrCN Cyanogen bromide 1ΣC∞v
1115 FBO Boron monofluoride monoxide   
1116 BeF2 Beryllium fluoride 1ΣgD∞h
1117 MgF2 Magnesium fluoride 1ΣgD∞h
1118 BeCl2 Beryllium chloride 1ΣgD∞h
1119 CaCl2 Calcium Chloride 1ΣgD∞h
1120 ZnCl2 Zinc dichloride 1ΣGD∞h
1121 BeBr2 Beryllium bromide   
1122 CaBr2 Calcium dibromide   
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 cation 1A'Cs
1151 OClO Chlorine dioxide 2B1D∞h
1152 OClO- Chlorine dioxide anion 1A'Cs
1153 OClO+ Chlorine dioxide cation 1A1C2v
1154 ClSO Sulfur chloride oxide 2A"Cs
1155 ClS2 Sulfur chloride 2A"Cs
1156 BrOO Bromine dioxide   
1157 OBrO Bromine dioxide radical 2B1C2v
1158 NF2 Difluoroamino radical 2B1C2v
1159 NF2+ Difluoroamino cation 1A1C2v
1160 PF2 Phosphorus difluoride   
1161 PF2+ Phosphorus difluoride cation   
1162 FClO chlorosyl fluoride 1A'Cs
1163 F2O Difluorine monoxide 1A1C2v
1164 ClOF Chlorine hypofluorite 1A'Cs
1165 SF2 sulfur difluoride 1A1C2v
1166 SF2- sulfur difluoride anion 2A'Cs
1167 SF2+ sulfur difluoride cation 2B1C2v
1168 Cl2O Dichlorine monoxide 1A1C2v
1169 SCl2 Sulfur dichloride 1A1C2v
1170 SeF2 Selenium difluoride   
1171 BrOCl Bromine hypochlorite 1A'Cs
1172 SeCl2 Selenium Dichloride   
1173 SBr2 Sulfur dibromide   
1174 SeBr2 Selenium dibromide   
1175 BrOBr Bromine oxide 1A1C2v
1176 F3- trifluoride anion 1ΣgD∞h
1177 F3- trifluoride anion 1ΣC∞v
1178 Cl3- trichloride anion 1ΣgD∞h
1179 Br3- tribromide anion   
1180 SFCl Sulfur chloride fluoride   
1181 HCCF Fluoroacetylene 1ΣC∞v
1182 HCCF+ fluoroacetylene cation 2ΠC∞v
1183 HCCCl Chloroacetylene 1ΣC∞v
1184 HCCBr bromoacetylene 1ΣC∞v
1185 HFCO formyl fluoride 1A'Cs
1186 HFCO+ formyl fluoride cation 2A'Cs
1187 COHCl Formyl chloride 1A'Cs
1188 COHBr Formyl bromide 1A'Cs
1189 BHF2 Difluoroborane 1A1C2v
1190 BHCl2 Borane, dichloro- 1A1C2v
1191 CHCl2 dichloromethyl radical 2B1C2v
1192 CHCl2 dichloromethyl radical 2A'Cs
1193 CHF2 difluoromethyl radical 2ACs
1194 CHF2+ difluoromethyl cation   
1195 CHFCl Chlorofluoromethyl radical   
1196 CHFCl+ Chlorofluoromethyl cation   
1197 CHCl2+ dichloromethyl cation   
1198 CHBr2 dibromomethyl radical   
1199 HOClO Chlorous acid 1AC1
1200 NHF2 difluoramine   
1201 NHCl2 dichloroamine   
1202 CH2F2 Methane, difluoro- 1A1C2v
1203 CH2FCl fluorochloromethane 1A'Cs
1204 SiH2F2 difluorosilane   
1205 CH2Cl2 Methylene chloride 1A1C2v
1206 CH2BrF Methane, bromofluoro- 1A'Cs
1207 CH2BrCl Methane, bromochloro- 1A'Cs
1208 CH2Br2 dibromomethane 1A1C2v
1209 SiH2Cl2 dichlorosilane 1A1C2v
1210 CH3MgBr Methyl Magnesium Bromide   
1211 CH2CHF Ethene, fluoro- 1A'Cs
1212 C2H3Cl Ethene, chloro- 1A'Cs
1213 C2H3Br vinyl bromide 1A'Cs
1214 CH2FOH fluoromethanol   
1215 CH3OCl methyl hypochlorite 1A'Cs
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+ diacetlyene cation 2ΠgD∞h
1228 C4H4 cyclobutadiene 1AgD2h
1229 C4H4 Tetrahedrane   
1230 C4H6 1-Methylcyclopropene 1AC1
1231 C4H6 Cyclobutene 1A1C2v
1232 C4H6 Methylenecyclopropane 1A1C2v
1233 CH2CCHCH3 1,2-Butadiene 1A'C1
1234 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1235 CH2CHCHCH2 1,3-Butadiene 1AC2
1236 CH3CCCH3 2-Butyne 1A1'D3h
1237 CHCCH2CH3 1-Butyne 1A'Cs
1238 CH3CHCHCH2 methylallyl radical 2A"Cs
1239 C4H8 methylcyclopropane 1A'Cs
1240 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1241 CH2CHCH2CH3 1-Butene 1AC1
1242 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1243 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1244 Al(CH3)3 trimethyl aluminum 1A'C3h
1245 C(CH3)3 Tert-butyl radical 2A"C3v
1246 CH2CH(CH3)2 Isobutyl radical 2A'C1
1247 CH3CHCH2CH3 2-Butyl radical 1AC1
1248 CH3CH(CH3)CH3 Isobutane 1A1C3v
1249 CH3CH2CH2CH3 Butane 1AgAnti
1250 CH3CH2CH2CH3 Butane 1AGauche
1251 Li3N trilithium nitride 1A'D3h
1252 C2N2 Cyanogen 1ΣgD∞h
1253 C2N2+ Cyanogen cation 2ΠgD∞h
1254 P4 Phosphorus tetramer 1A1Td
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 1A'Cs
1261 C3H3N+ acrylonitrile cation 2A"Cs
1262 CH3N3 methyl azide 1A'Cs
1263 NH2CCNH2 Diaminoacetylene 1AC2
1264 NH2CCNH2 Diaminoacetylene 1A1D2d
1265 NH2CH2CN Aminoacetonitrile 1A'Cs
1266 CH3NHN2+ methyl azide, protonated 1AC1
1267 C2H5CN ethyl cyanide 1A'Cs
1268 CH5N3 Guanidine 1AC1
1269 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1270 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1271 H2NCHCHNH2 diaminoethylene   
1272 CH6N3+ guanidinium 1A1'D3h
1273 CH6N3+ guanidinium 1A1D3
1274 C3H7N Cyclopropylamine 1A'C1
1275 CH7N3 triaminomethane   
1276 C4H8 cyclobutane 1A1D2d
1277 C2H8N2 Ethylenediamine 1AgC2h
1278 CH3NHNHCH3 dimethyl hydrazine 1AC2
1279 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1280 N(CH3)3 Trimethylamine 1A1C3v
1281 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1282 P(CH3)3 trimethylphosphine 1A1C3v
1283 N(SiH3)3 trisilylamine   
1284 (CH3)3NH+ protonated trimethyl amine   
1285 C3H7NH3+ n-propylamine, protonated 1A'Cs
1286 Li2O2 dilithium dioxide   
1287 Na2O2 disodium dioxide   
1288 C3O Tricarbon monoxide 1ΣC∞v
1289 B2O2 Diboron dioxide 1ΣgD∞h
1290 ONNO NO dimer 1Agtrans C2H
1291 ONNO NO dimer 1A1cis C2V
1292 S2N2 Disulfur dinitride 1AGD2h
1293 CO3-- carbonate 1A1'D3h
1294 CS3-- Carbonotrithioate   
1295 NO3- nitrate anion 1A1'D3h
1296 NO3+ nitrogen trioxide cation 1A1C2v
1297 NO3+ nitrogen trioxide cation 1A1'D3h
1298 SO3 Sulfur trioxide 1A1'D3h
1299 SO3- Sulfur trioxide anion 2A1pyramidal
1300 SO3- Sulfur trioxide anion 2A2"planar
1301 SO3-- Sulfate dianion   
1302 SO3+ Sulfur trioxide cation 2A2'D3h
1303 SeO3 selenium trioxide 1A1'D3h
1304 S4 Sulfur tetramer   
1305 S4 Sulfur tetramer   
1306 S4 Sulfur tetramer   
1307 HCO3- bicarbonate anion   
1308 HNO3 Nitric acid 1A'Cs
1309 HSO3 Hydroxysulfonyl radical 2AC1
1310 NH2NO2 nitramide 1A'Cs
1311 C3H2O Propadienal   
1312 C2H2O2 Ethanedial 1AgC2h
1313 H2CO3 Carbonic acid 1A1C2v
1314 H2NO3+ Nitric Acid, Protonated 1A1C2v
1315 H2SO3 Sulfurous acid 1A'Cs
1316 H2SO3 Sulfurous acid 1A'Cs
1317 CH3NCO methylisocyante   
1318 HOCH2CN cyanomethanol   
1319 CH3COO- acetate anion 1A'eclipsed
1320 CH3NO2 Methane, nitro- 1A'Cs
1321 CH3ONO Methyl nitrite 1A'C1
1322 NH2COOH Carbamic acid 1A'Cs
1323 NH2COOH Carbamic acid 1AC1
1324 H3BO3 Boric acid 1A'C3h
1325 H3AlO3 Aluminum hydroxide   
1326 H3CO3+ carbonic acid, protonated 1A'C3h
1327 C3H4O allenol 1A'Cs
1328 C3H4O Cyclopropanone 1A1C2v
1329 CH2CHCHO Acrolein 1A'Cs
1330 CH2CHCHO Acrolein   
1331 NH2CONH2 Urea 1AC2
1332 NH2CONH2 Urea 1A'Cs
1333 NH2CONH2 Urea 1A1C2v
1334 NH2CSNH2 Thiourea 1AC2
1335 C2H4O2 1,3-dioxetane 1AgD2h
1336 CH3COOH Acetic acid 1A'Cs
1337 CH3OCHO methyl formate 1A'Cs
1338 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1339 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1340 NH3COOH+ protonated Carbamic acid 1A'Cs
1341 CH3COCH2 Acetonyl radical 2A"Cs
1342 CH2C(OH)NH2 1-amino vinyl alchohol   
1343 CH3C(OH)=NH Ethaninidic acid   
1344 CH3CHNOH Acetaldoxime 1A'CS trans
1345 CH3CHNOH Acetaldoxime 1A'CS cis
1346 CH3CONH2 Acetamide 1A'C1
1347 HCONHCH3 N-methylformamide 1A'CS cis
1348 HCONHCH3 N-methylformamide 1A'CS trans
1349 CH3CSNH2 Ethanethioamide   
1350 CH5N2O+ urea, N-protonated 1A'Cs
1351 H2NCOHNH2+ urea, protonated 1A'Cs
1352 C2H5OO ethylperoxy radical 2A'Cs
1353 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1354 C3H5OH Cyclopropanol 1AC1
1355 C3H6O 2-Propen-1-ol 1AC1
1356 C3H6O Acetone enol 1A'Cs
1357 C3H6O Oxetane 1A1C2v
1358 C3H6O Oxetane 1A'Cs
1359 C3H6O Propylene oxide 1AC1
1360 CH3CH2CHO Propanal 1A'Cs
1361 CH3COCH3 Acetone 1A1C2v
1362 CH3COCH3 Acetone 3A"Cs
1363 CH3COCH3- acetone anion 2A'Cs
1364 C3H6S Thietane 1A'Cs
1365 C3H6S Thiirane, methyl- 1AC1
1366 CH3CSCH3 Thioacetone 1A1C2v
1367 C2H6O2 1,2-Ethanediol 1AgC2h
1368 CH3OOCH3 dimethylperoxide 1AgC2h
1369 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1370 CH3SSCH3 Disulfide, dimethyl 1AC2
1371 CH3COHCH3+ acetone, protonated   
1372 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1373 C3H7OH 1-Propanol 1A'Cs
1374 C3H7OH 1-Propanol   
1375 CH3CHOHCH3 Isopropyl alcohol 1AC1
1376 CH3OC2H5 Ethane, methoxy- 1A'Cs
1377 C3H7SH 1-Propanethiol 1A'Cs
1378 CH3CHSHCH3 2-Propanethiol 1A'Cs
1379 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1380 Li2F2 Lithium fluoride dimer   
1381 Na2Cl2 Disodium dichloride 1AgC2h
1382 C2F2 difluoroacetylene 1ΣgD∞h
1383 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1384 FNO2 Nitryl fluoride 1A1C2v
1385 FONO Nitrosyl hypofluorite 1A'CS cis
1386 ClNO2 Nitryl chloride 1A1C2v
1387 ClONO chlorine nitrite 1A'CS cis
1388 BrONO Bromine nitrite 1A'CS trans
1389 N2F2 (Z)-Difluorodiazene 1A1C2v
1390 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1391 CF2O Carbonic difluoride 1A1C2v
1392 CF2O+ Carbonic difluoride cation   
1393 COFCl Carbonic chloride fluoride 1A'Cs
1394 CCl2O Phosgene 1A1C2v
1395 Cl2CS Thiophosgene 1A1C2v
1396 COBr2 Carbonic dibromide 1A1C2v
1397 BF3 Borane, trifluoro- 1A'D3h
1398 BF3- Borane, trifluoro- anion 2A1D3h
1399 BF3- Borane, trifluoro- anion 2A1C3v
1400 BF3+ boron trifluoride cation 2A2'D3h
1401 BF3+ boron trifluoride cation 2B2C2v
1402 BF3+ boron trifluoride cation   
1403 AlF3 Aluminum trifluoride 1A1'D3h
1404 BClF2 Chlorodifluoroborane   
1405 AlF2Cl Aluminum chloride difluoride 1A1C2v
1406 ScF3 Scandium trifluoride 1A1'D3h
1407 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1408 BCl3 Borane, trichloro- 1A1'D3h
1409 BCl3+ Boron Trichloride cation   
1410 GaF3 Gallium trifluoride 1A1'D3h
1411 AlCl3 Aluminum trichloride 1A1'D3h
1412 GaCl3 Gallium trichloride 1A1'D3h
1413 BBr3 Boron tribromide 1A1'D3h
1414 AlBr3 Aluminum Bromide   
1415 ClO3- chlorate anion 1A1C3v
1416 BrO3- Bromate anion   
1417 CF3 Trifluoromethyl radical 2A1C3v
1418 CF3- Trifluoromethyl anion 1A1C3v
1419 CF3+ Trifluoromethyl cation 1A1'D3h
1420 CF2Cl difluorochloromethyl radical   
1421 SiF3 Silicon trifluoride radical 2A1C3v
1422 SiF3+ Silicon trifluoride cation 1A1'D3h
1423 CFCl2 dichlorofluoromethyl radical   
1424 CCl3 Trichloromethyl radical 2A1C3
1425 CCl3- Trichloromethyl anion 1A1C3v
1426 CCl3+ Trichloromethyl cation 1A1'D3h
1427 SiCl3 trichlorosilyl radical 2A1C3v
1428 SiCl3+ trichlorosilyl cation 1A1'D3h
1429 CBr3 tribromomethyl radical   
1430 FOOF Perfluoroperoxide 1AC2
1431 ClO2F Chloryl fluoride 1A'Cs
1432 F2SO Thionyl Fluoride 1A'Cs
1433 ClOOCl Dichlorine dioxide 1AC2
1434 FSSF Difluorodisulfane 1AC2
1435 S2F2 Thio-thionyl fluoride 1A'Cs
1436 SOCl2 thionyl chloride 1A'Cs
1437 SSCl2 Thiothionyl chloride   
1438 NF3 Nitrogen trifluoride 1A1C3v
1439 NF3- Nitrogen trifluoride anion 2ACs
1440 NF3+ Nitrogen trifluoride cation 2A1C3v
1441 PF3 Phosphorus trifluoride 1A1C3v
1442 NCl3 nitrogen trichloride 1A1C3v
1443 AsF3 Arsenic trifluoride 1A1C3v
1444 PCl3 Phosphorus trichloride 1A1C3v
1445 AsCl3 Arsenous trichloride 1A1C3v
1446 NBr3 Nitrogen Tribromide 1A1C3v
1447 PBr3 Phosphorus tribromide 1A1C3v
1448 AsBr3 Arsenic tribromide   
1449 SF3 Sulfur trifluoride 2A'Cs
1450 ClF3 Chlorine trifluoride 1A1'D3h
1451 ClF3 Chlorine trifluoride 1A1C2v
1452 HClO3 Chloric Acid 1A'Cs
1453 HClO3 Chloric Acid 1AC1
1454 CHF3 Methane, trifluoro- 1A1C3v
1455 CHF2Cl difluorochloromethane 1A'Cs
1456 SiHF3 trifluorosilane   
1457 CHFCl2 fluorodichloromethane 1A'Cs
1458 CDCl3 trichloromethane-d 1A1C3v
1459 CHCl3 Chloroform 1A1C3v
1460 CHBrF2 Methane, bromodifluoro- 1A'Cs
1461 SiHCl3 Trichlorosilane 1A1C3v
1462 CHFClBr fluorochlorobromomethane 1AC1
1463 CHBrCl2 Methane, bromodichloro- 1A'Cs
1464 CHBr2F dibromofluoromethane   
1465 CHClBr2 Methane, dibromochloro- 1A'Cs
1466 NF3H+ protonated nitrogen trifluoride 1A1C3v
1467 AsF3H+ Arsenic trifluoride, protonated   
1468 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1469 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1470 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1471 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1472 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1473 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1474 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1475 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1476 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1477 C2H2Br2 1,1-dibromoethene   
1478 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1479 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1480 CH3COF Acetyl fluoride 1A'NULL
1481 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1482 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1483 CH3COCl Acetyl Chloride 1A'Cs
1484 C2H4F2 1,2-difluoroethane 1AgC2H anti
1485 C2H4F2 1,2-difluoroethane 1AC2 gauche
1486 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1487 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1488 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1489 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1490 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1491 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1492 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1493 CH2BrCH2Cl 1-bromo-2-chloroethane   
1494 CH2BrCH2Cl 1-bromo-2-chloroethane   
1495 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1496 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1497 CH2CHCH2F Allyl Fluoride   
1498 CH2CHCH2F Allyl Fluoride   
1499 CH3CHCHF trans-1-Fluoro-1-propene   
1500 C3H5Cl 1-Propene, 3-chloro- 1AC1
1501 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1502 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1503 CH2FCH2OH 2-fluoroethanol   
1504 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1505 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1506 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1507 CH2FCH2CH3 1-Fluoropropane   
1508 CH3CHFCH3 2-Fluoropropane 1A'Cs
1509 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1510 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1511 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1512 CH3CH2CH2Br n-propyl bromide 1A'Cs
1513 CH3CHBrCH3 i-propyl bromide 1A'Cs
1514 B5H9 pentaborane9   
1515 C5H4 pentatetraene   
1516 C5H5 cyclopentadienyl radical 2B1C2v
1517 C5H5- cylopentadienyl anion 1A1'D5h
1518 C5H6 1,3-Cyclopentadiene 1A1C2v
1519 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1520 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1521 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1522 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1523 C5H6 Cyclopropylacetylene 1A'C1
1524 C5H6 Propellane 1A1D3h
1525 C5H7 cyclopentenyl radical 2A2C2v
1526 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1527 C5H8 1,2-Pentadiene 1A'C1
1528 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1529 C5H8 1,3-Pentadiene, (E)- 1A'C1
1530 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1531 C5H8 1,4-Pentadiene 1AC2
1532 C5H8 1-pentyne 1A'Cs
1533 C5H8 2,3-Pentadiene 1AC1
1534 C5H8 Bicyclo[1.1.1]pentane   
1535 C5H8 Cyclobutane, methylene- 1A'Cs
1536 C5H8 Cyclopentene 1A'Cs
1537 C5H8 Ethenylcyclopropane 1A'Cs
1538 CH3CCCH2CH3 2-Pentyne   
1539 C5H10 1-Butene, 2-methyl- 1AC1
1540 C5H10 2-Butene, 2-methyl- 1A'Cs
1541 C5H10 2-Pentene, (E)- 1A'Cs
1542 C5H10 2-Pentene, (Z)- 1AC1
1543 C5H10 Cyclopentane 1AC1
1544 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1545 CH2CHCH2CH2CH3 1-pentene 1AC1
1546 CH2CHCH2CH2CH3 1-pentene 1AC1
1547 C5H11 2-Methylbut-2-yl radical 1AC1
1548 C5H12 Butane, 2-methyl- 1AC1
1549 C5H12 Pentane 1A1C2v
1550 C5H12 Propane, 2,2-dimethyl- 1A1Td
1551 Si(CH3)4 tetramethylsilane 1A1Td
1552 N2O3 Dinitrogen trioxide 1A'Cs
1553 C3H2N2 Malononitrile 1A1Cs
1554 CH2N4 1H-Tetrazole 1A'Cs
1555 C3H3N2 imidazolyl radical 2B1C2v
1556 C3H3N2- imidizolyl anion 1A1C2v
1557 C4H4N- pyrrolide anion 1A1C2v
1558 C3H4N2 1H-Imidazole 1A'Cs
1559 C3H4N2 1H-Pyrazole 1A'Cs
1560 C3H4N2 2H-Imidazole 1A1C2v
1561 C3H4N2 4H-Imidazole 1A'Cs
1562 C4H5N (E)-2-Butenenitrile 1A'Cs
1563 C4H5N (Z)-2-Butenenitrile 1A'Cs
1564 C4H5N Cyclopropanecarbonitrile 1A'Cs
1565 C4H5N Pyrrole 1A1C2v
1566 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1567 C4H6N+ pyrrole, beta-protonated 1A'Cs
1568 C4H6N+ pyrrole, protonated 1A1C2v
1569 C3H6N2 3-Aminopropionitrile 1A'Cs
1570 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1571 CH3CH2CH2CN Butanenitrile 1A'Cs
1572 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1573 C5H8 Spiropentane 1A1D2d
1574 C4H9N Cyclobutylamine 1A'Cs
1575 C4H9N Pyrrolidine 1A'Cs
1576 C3H10N2 1,2-Diaminopropane 1AC1
1577 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1578 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1579 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1580 NH(C2H5)2 diethylamine 1A'Cs
1581 NC4H12+ tetramethyl ammonium cation 1A1Td
1582 C3O2 Carbon suboxide 1ΣGD∞h
1583 C3O2+ Carbon suboxide cation 2ΠUD∞h
1584 B2O3 diboron trioxide   
1585 MgCO3 Magnesium Carbonate 1A1C2v
1586 BeCO3 Beryllium Carbonate 1A1C2v
1587 CaCO3 Calcium Carbonate 1A1C2v
1588 ONONO Nitrosyl nitrite 1A1C2v
1589 PO4--- phosphate 1A1Td
1590 SO4-- sulfate 1A1Td
1591 HOONO2 peroxy nitric acid 1AC1
1592 HSO4- bisulfate anion 1A'Cs
1593 C3H2O2 Propiolic acid 1A'Cs
1594 CHOCOOH oxo acetic acid 1A'Cs
1595 CHOOCHO diformyl ether   
1596 H2SO4 Sulfuric acid 1AC1
1597 H2SeO4 Selenic acid 1AC2
1598 C3H3NO Isoxazole 1A'Cs
1599 C3H3NO Oxazole 1A'Cs
1600 C3H3NS Thiazole   
1601 CH3NO3 Methyl nitrate 1A'Cs
1602 H3PO4 Phosphoric Acid 1AC3
1603 C4H4O Furan 1A1C2
1604 CH3COCCH 3-butyn-2-one 1A'Cs
1605 C4H4S Thiophene 1A1C2v
1606 C4H4Se selenophene   
1607 C3H4O2 β–Propiolactone 1A'Cs
1608 C3H4O2 2-Propenoic acid 1A'Cs
1609 C3H4O2 Methyl glyoxal 1A'Cs
1610 C3H4O2 propanedial 1AC1
1611 C3H4O2 propenalol 1A'Cs
1612 HOCHCCHOH allenediol 1AC2
1613 C2H4O3 1,2,3-trioxolane 1A'Cs
1614 C2H4O3 trioxolane124 1AC2
1615 HOCH2COOH Hydroxyacetic acid 1ACs
1616 CH2CHCONH2 Acrylamide 1ACs
1617 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1618 CH3OCH2CN Methoxyacetonitrile 1AC1
1619 CH5N3S Hydrazinecarbothioamide 1AC1
1620 CH3SO2NH2 methanesulfonamide 1A'Cs
1621 C4H6O cis-2-butenal 1ACs
1622 C4H6O Furan, 2,3-dihydro- 1AC1
1623 C4H6O Furan, 2,5-dihydro- 1A1Cs
1624 CH2CHOCHCH2 Vinyl ether 1A1C2v
1625 CH2CHOCHCH2 Vinyl ether 1AC1
1626 CHOCHCHCH3 2-Butenal 1A'Cs
1627 C4H6S Thiophene, 2,3-dihydro- 1AC1
1628 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1629 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1630 CH2CHSCHCH2 Divinyl sulfide   
1631 C2H6N2O Urea, methyl- 1AC1
1632 C3H6O2 1,3-Dioxolane 1AC2
1633 CH3CH2COOH Propanoic Acid 1A'Cs
1634 CH3COOCH3 methyl acetate 1A'Cs
1635 HCOOC2H5 Ethyl formate 1A'Cs
1636 C2H6O2S Dimethyl sulfone 1A1C2v
1637 CH3SSSCH3 dimethyl trisulfide 1AC2
1638 C3H7NO dimethylformamide 1A'Cs
1639 C3H7NO Propanamide 1A'C1
1640 C2H3OC2H5 Ethene, ethoxy- 1AC1
1641 C4H8O Cyclobutanol 1A'C1
1642 C4H8O Furan, tetrahydro- 1AC2
1643 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1644 CH3COCH2CH3 2-Butanone 1A'Cs
1645 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1646 CHOCH2CH2CH3 Butanal 1A'Cs
1647 C4H8S Thiophene, tetrahydro- 1AC1
1648 C3H8O2 1,3-Propanediol 1A1C1
1649 C3H8O2 1,3-Propanediol 1AC1
1650 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1651 C3H8O2 Methane, dimethoxy- 1A1C2v
1652 C3H8O2 Propylene glycol 1AC1
1653 C3H8S2 1,3-Propanedithiol 1A1C1
1654 C4H10O 1-Butanol 1A'Cs
1655 C4H10O 1-Propanol, 2-methyl- 1AC1
1656 C4H10O 2-Butanol, (.+/-.)- 1AC1
1657 C4H10O Ethanol, 1,1-dimethyl- 1A'Cs
1658 C4H10O Methyl propyl ether 1AC1
1659 C4H10O Propane, 2-methoxy- 1A'Cs
1660 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1661 C2H5SC2H5 Diethyl sulfide 1A1C2v
1662 C4H9SH 1-Butanethiol   
1663 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1664 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1665 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1666 FNO3 Fluorine nitrate 1A'Cs
1667 ClONO2 Chlorine nitrate 1A'Cs
1668 BrONO2 Bromine nitrate 1A'Cs
1669 TiCl4 Titanium tetrachloride 1A1Td
1670 ClO4- perchlorate anion 1A1Td
1671 BF4- tetrafluoroboron anion 1A1Td
1672 ClFO3 Perchloryl fluoride 1A1Cs
1673 SO2F2 Sulfuryl fluoride 1A1C2v
1674 SO2Cl2 Sulfuryl chloride 1A1C2v
1675 F3NO Nitrogen trifluoride oxide 1A1C3v
1676 F3PO Phosphoryl fluoride 1A1C3v
1677 Cl3PO Phosphoryl chloride 1A1C3v
1678 CF4 Carbon tetrafluoride 1A1Td
1679 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1680 SiF4 Silicon tetrafluoride 1A1Td
1681 CF2Cl2 difluorodichloromethane 1A1C2v
1682 TiF4 Titanium tetrafluoride 1A1Td
1683 CFCl3 Trichloromonofluoromethane 1A1C3v
1684 CF3Br Bromotrifluoromethane 1A1C3v
1685 GeF4 Germanium tetrafluoride 1A1Td
1686 CCl4 Carbon tetrachloride 1A1Td
1687 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1688 SiCl4 Silane, tetrachloro- 1A1Td
1689 CBrCl2F bromodichlorofluoromethane   
1690 CBrCl3 Methane, bromotrichloro- 1A1C3v
1691 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1692 GeCl4 Germanium Tetrachloride 1A1Td
1693 CBr2ClF dibromochlorofluoromethane   
1694 CBr2Cl2 dibromodichloromethane 1A1C2v
1695 CFBr3 fluorotribromomethane 1A1C3v
1696 CBr3Cl tribromochloromethane 1A1C3v
1697 CBr4 Carbon tetrabromide 1A1Td
1698 SiBr4 Silicon tetrabromide 1A1Td
1699 GeBr4 Germanium tetrabromide   
1700 ClOF3 Chlorine trifluoride oxide 1A'Cs
1701 SF4 Sulfur tetrafluoride 1A1C2v
1702 SeF4 Selenium tetrafluoride   
1703 SCl4 Sulfur tetrachloride   
1704 C2HF3 Trifluoroethylene 1A'Cs
1705 C2HF3+ Trifluoroethylene cation 2A"Cs
1706 CHClCCl2 Trichloroethylene 1A'Cs
1707 HClO4 perchloric acid 1ACs
1708 HSO3F Fluorosulfonic acid 1AC1
1709 CF3OH trifluoromethanol 1A'Cs
1710 CH2ClCCCl 1,3-dichloropropyne   
1711 CHClCCHCl 1,3-dichloroallene   
1712 CHCl2CCH 3,3-dichloropropyne   
1713 CHCl2CHO dichloroacetaldehyde 1AC1
1714 CHCl2CHO dichloroacetaldehyde   
1715 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1716 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1717 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1718 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1719 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1720 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1721 SiCl3CH3 methyltrichlorosilane 1A1C3v
1722 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1723 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1724 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1725 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1726 CH2FCH2CH2F 1,3-difluoropropane   
1727 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1728 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1729 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1730 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1731 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1732 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1733 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1734 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1735 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1736 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1737 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1738 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1739 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1740 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1741 C2H2N2O Furazan   
1742 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1743 NH3BF3 Amminetrifluoroboron 1A1C3v
1744 C6H2 hexatriyne 1ΣgD∞h
1745 C6H4 Benzyne 1A1C2v
1746 C6H5 phenyl 2A1C2v
1747 C6H5- phenyl anion 1A1C2v
1748 C6H6 Prismane   
1749 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1750 C6H6 Benzene 1A1gD6h
1751 C6H6 Benzvalene 1A1C2v
1752 C6H6 Dewar Benzene   
1753 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1754 C6H6 Trimethylenecycopropane 1A'D3h
1755 C6H6+ Benzene cation   
1756 C6H7+ benzene, protonated 1A1C2v
1757 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1758 C6H8 1,4-Cyclohexadiene 1AgC2v
1759 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1760 C6H10 1,5-Hexadiene 1AgC2
1761 C6H10 3-Hexyne 1A1C2v
1762 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1763 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1AgC2h
1764 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1765 C6H12 (E)-2-Hexene 1AC1
1766 C6H12 (E)-hex-3-ene 1AGCi
1767 C6H12 (Z)-hex-2-ene 1AC1
1768 C6H12 (Z)-hex-3-ene 1AC2
1769 C6H12 2,3-dimethylbut-1-ene 1A'C2
1770 C6H12 Cyclohexane 1Atwist boat
1771 C6H12 hex-1-ene 1A'Cs
1772 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1773 C4H2N2 Fumaronitrile 1AgC2h
1774 C2H2N4 sym-tetrazine 1AgD2h
1775 C4H4N2 Succinonitrile 1AgC2h
1776 B3N3H6 borazine 1A1'D3h
1777 C5H6N+ Pyridinium 1A1C2v
1778 C5H7N Cyclobutanecarbonitrile 1A'Cs
1779 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1780 C5H11N Piperidine 1A'NH axial
1781 Li2CO3 Lithium Carbonate 1A1C2v
1782 C2O4-- oxalate anion 1A1D2d
1783 MgSO4 Magnesium Sulfate 1A1C2v
1784 C3H2O3 vinylene carbonate   
1785 C2H2O4 Oxalic Acid 1AgC2h
1786 C2H3NO3 Oxamic acid 1A'H in
1787 C2H4N2S2 Ethanedithioamide 1AGC2h
1788 C2H4CO3 Ethylene carbonate 1A1C2v
1789 C2H4CO3 Ethylene carbonate 1AC2
1790 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1791 C5H6O 2H-Pyran   
1792 C5H6O 2-methylfuran 1A'Cs
1793 C5H6O 3-Methylfuran 1A'Cs
1794 C5H6O Pentadienal   
1795 C4H6O2 γ–Butyrolactone 1AC1
1796 C4H6O2 2,3-Butanedione 1AgC2h
1797 C4H6O2 Crotonic Acid 1A'Cs
1798 C4H6OS Vinyl sulfoxide 1A'Cs
1799 CH6N4S Carbonothioic dihydrazide 1AC2
1800 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1801 C3H6O3 1,3,5-Trioxane 1A1C1
1802 C3H6S3 1,3,5-Trithiane 1A1C3v
1803 C4H7NO 2-Pyrrolidinone 1AC1
1804 C4H7NO Ethoxyacetonitrile 1A'Cs
1805 C3H7ONO Propyl nitrite 1A'Cs
1806 C3H7ONO Propyl nitrite 1AC1
1807 CH3CH(NH2)COOH Alanine 1AC1
1808 CH3NHCH2COOH Sarcosine 1AC1
1809 NH2CH2CH2COOH β–alanine 1AC1
1810 C5H8O Cyclopentanone 1AC2
1811 C5H8O Methyl cyclopropyl ketone 1A'Cs
1812 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1813 C4H8O2 1,3-Dioxane 1A'Cs
1814 C4H8O2 Ethyl acetate 1A'Cs
1815 C5H10O 2-methylbutyraldehyde 1AC1
1816 C5H10O 3-Pentanone 1A1C2v
1817 C5H10O Pentanal 1A'C1
1818 C5H12O 3-Pentanol 1AC1
1819 C4F2 difluorobutadiyne   
1820 ClCOClCO Oxalyl chloride 1AGC2h
1821 B2Cl4 Diboron tetrachloride 1A1D2
1822 C2ClF3 Ethene, chlorotrifluoro-   
1823 CF2CCl2 difluorodichloroethylene 1A1C2v
1824 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1825 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1826 C2Br4 tetrabromoethene   
1827 CF3OF Trifluoromethylhypofluorite 1A'Cs
1828 SiF5- silicon pentafluoride anion   
1829 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1830 AsF5 Arsenic pentafluoride 1A1'D3h
1831 SF5 Sulfur pentafluoride 2A1C4v
1832 SF5+ pentafluoro sulfur cation 1A1'D3h
1833 ClF5 chlorinepentafluoride 1A1C4v
1834 CF3CHO trifluoroacetaldehyde 1A'Cs
1835 CCl3CHO trichloroacetaldehyde 1A'Cs
1836 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1837 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1838 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1839 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1840 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1841 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1842 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1843 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1844 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1845 C4H3ClO Furan, 2-chloro 1A'Cs
1846 C4H3ClO Furan,3-chloro 1A'Cs
1847 C4H8O2 Butanoic acid 1AC1
1848 C7H7 cycloheptatrienyl radical 2A2C2v
1849 C7H7+ cycloheptatrienyl cation 1A1'D7h
1850 C7H8 Norbornadiene 1A1C2v
1851 C7H8 Quadricyclane   
1852 C7H12 Norbornane 1A1C2v
1853 C7H14 cycloheptane 1AC2
1854 C7H16 2-methylhexane 1AC1
1855 CH(CN)3 tricyanomethane   
1856 HN=C=C(CN)2 Dicyanoketenimine   
1857 C6H13N 2-Methylpiperidine 1AC1
1858 C6H13N cyclohexanamine 1AC1
1859 C6H15N triethylamine 1AC3
1860 C4H2O3 Maleic Anhydride 1A1C2v
1861 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1862 C5H4O2 furfural 1A'OCCO cis
1863 C5H4O2 furfural 1A'OCCO trans
1864 C6H5OH phenol 1A'Cs
1865 C6H6O 2,5-Cyclohexadienone 1A1C2v
1866 HO2CCHNH2CH2OH Serine 1AC1
1867 C5H8O2 Acetylacetone 1AC2
1868 C7H10 Norbornene   
1869 C6H10O cyclohexanone 1A'Cs
1870 C6H12O Oxepane   
1871 C3H7OC3H7 di-n-propyl ether 1A1C2v
1872 C3H7OC3H7 di-n-propyl ether 1AC2
1873 F2CCCF2 tetrafluoroallene   
1874 CF3COO- trifluoro acetate anion 1A'Cs
1875 CF3COF trifluoroacetyl fluoride 1A'Cs
1876 PF6 Hexafluorophosphate neutral 2B2C2v
1877 PF6- Hexafluorophosphate ion 1A1GOh
1878 SF6 Sulfur Hexafluoride 1A1GOh
1879 SeF6 Selenium hexafluoride 1A1GOh
1880 SF5Cl sulfur chloropentafluoride 1A1C4v
1881 CF3CHF2 pentafluoroethane 1A'Cs
1882 C6H5F Fluorobenzene 1A1C2v
1883 C6H5Br bromobenzene 1A1C2v
1884 C8H6 Calicene 1A1C2v
1885 C8H6 benzocyclobutadiene 1A1C2v
1886 C8H6 Pentalene 1AgC2h
1887 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1888 C8H14 Bicyclo[2.2.2]octane 1A1D3
1889 C8H16 cyclooctane 1A1D4d
1890 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1891 C8H18 Octane 1AGC2h
1892 C6H5CN phenyl cyanide 1A1C2v
1893 C6H12N2 Triethylenediamine 1A1'D3h
1894 S4N4 Tetrasulfur tetranitride   
1895 C6H4O2 parabenzoquinone 1AgD2h
1896 C6H5CHO benzaldehyde 1A'Cs
1897 C5H9NO2 Proline 1AC1
1898 C6H12O2 Methyl pivalate 1AC1
1899 C6H12O2 Hexanoic acid 1A1Cs
1900 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1901 C4F4 tetrafluorcyclobutadiene 1AGC2h
1902 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1903 CF3CF2Cl pentafluorochloroethane 1A'Cs
1904 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1905 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
1906 C2Cl6 hexachloroethane 1A1gD3d
1907 C6H4F2 orthodifluorobenzene 1A1C2v
1908 C6H4F2 1,4-difluorobenzene 1AgD2h
1909 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1910 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1911 C6H4Cl2 1,4-dichlorobenzene   
1912 C6H5NO nitrosobenzene 1A'Cs
1913 C9H8 Indene 1A'Cs
1914 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1915 C9H12 n-propyl benzene 1A'Cs
1916 C9H20 Nonane 1A1C2v
1917 C(CN)4 tetracyanomethane 1A1Td
1918 C5H4N4 purine 1ACs
1919 C8H7N Indole 1A'Cs
1920 C3H3N3O3 cyanuric acid 1A1'D3h
1921 C6H5COOH benzoic acid 1A'Cs
1922 CH3COC6H5 acetophenone 1AC1
1923 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1924 C3F6 hexafluoropropene   
1925 C6H3F3 Benzene trifluoride 123 1A1C2v
1926 C8H18O 1-Octanol   
1927 C10H8 Azulene 1A1C2v
1928 C10H8 naphthalene 1AgD2h
1929 C10H10 bullvalene   
1930 C6N4 Tetracyanoethylene 1AGD2h
1931 C6N4- tetracyanoethylene anion 2B2GD2h
1932 C10H22 Decane 1AGC2h
1933 C4F6 perfluorobutadiene 1AgC2h
1934 C4F6 perfluorobutadiene 1AC2
1935 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1936 C3F8 perfluoropropane 1A1C2v
1937 B12H12-- Dodecahydrododecaborate(2-)   
1938 C12H8 biphenylene 1AgD2h
1939 C12H10 biphenyl 1AD2
1940 C12H10 Heptalene 1AC2
1941 C6H12O6 Inositol 1A1GD3d
1942 C6F6 hexafluorobenzene 1A1GD6h
1943 S2F10 disulphur decafluoride   
1944 C14H14 Bibenzyl 1AC2
1945 C12H10N2 azobenzene 1AGC2h
1946 C6H5COC6H5 benzophenone 1AC2
1947 C16H10 Pyrene 1AgD2h
1948 C19H16 Triphenylmethane 1AC3
1949 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 D2 Deuterium diatomic d2  
4 He- Helium atom anion he-  
5 HeH Helium hydride heh  
6 Li+ Lithium atom cation li+  
7 Na- Sodium atom anion na-  
8 Na+ Sodium atom cation na+  
9 K- Potassium atom anion k-  
10 K+ Potassium atom cation k+  
11 Cu Copper atom cu  
12 Cu- Copper atom anion cu-  
13 Cu+ Copper atom cation cu+  
14 CuH Copper monohydride cuh  
15 Ca Calcium atom ca  
16 Zn Zinc atom zn  
17 Zn- Zinc atom anion zn-  
18 Zn+ Zinc atom cation zn+  
19 B+ Boron atom cation b+  
20 AlH3+ aluminum trihydride cation alh3+  
21 Ti- Titanium atom anion ti-  
22 Ti+ Titanium atom cation ti+  
23 Sn Tin atom sn  
24 Sn+ Tin cation sn+  
25 SnH4 Stannane snh4  
26 Sb Antimony atom sb  
27 SbH Antimony monohydride sbh  
28 ND2 Amidogen-d2 nd2  
29 ND3 Ammonia-d3 nd3  
30 SbH3 Stibine sbh3  
31 Cr Chromium atom cr  
32 Te Tellurium atom te  
33 Te+ Tellurium atom cation te+  
34 DO Hydroxyl-d od  
35 DS Mercapto-d ds  
36 TeH Telluryl radical teh  
37 D2O Deuterium oxide d2o  
38 D2S Hydrogen sulfide-d2 d2s  
39 H2Te Hydrogen Telluride h2te  
40 Mn Manganese atom mn  
41 I Iodine atom iodine  
42 I- Iodine atom anion iodine-  
43 I+ Iodine atom cation iodine+  
44 DCl Hydrochloric acid-d dcl  
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 Cu2 Copper diatomic cu2  
53 CuCH3 monomethyl copper cuch3  
54 TiN Titanium mononitride tin  
55 SbN Antimony nitride sbn  
56 HNC hydrogen isocyanide hnc  
57 HPO+ Hydrogen phosphorus oxide cation hpo+  
58 N2H7+ ammonia ammonium dimer n2h7+  
59 NaO- sodium oxide anion nao-  
60 CuO Copper Monoxide cuo  
61 MgO- magnesium oxide anion mgo-  
62 ZnO zinc monoxide zno  
63 CSe+ Carbon monoselenide cation cse+  
64 SeS Selenium monosulfide ses  
65 TeO Tellurium monoxide teo  
66 Te2 Tellurium diatomic te2  
67 CaOH Calcium monohydroxide caoh  
68 H2ONH3 Water Ammonia Dimer h2onh3  
69 KF Potassium Fluoride kf  
70 KCl Potassium Chloride kcl  
71 CuF Copper monofluoride cuf  
72 CuCl Copper monochloride cucl  
73 KBr Potassium Bromide kbr  
74 LiI Lithium Iodide lii  
75 NaI Sodium Iodide nai  
76 KI Potassium Iodide ki  
77 CaF Calcium monofluoride caf  
78 CaCl calcium monochloride cacl  
79 ZnF- Zinc monofluoride anion znf-  
80 ZnF+ Zinc monofluoride cation znf+  
81 AlI Aluminum monoiodide ali  
82 SbF Antimony monofluoride sbf  
83 SbCl Antimony monochloride sbcl  
84 IO Iodine monoxide io  
85 IF Iodine monofluoride if  
86 ICl Iodine monochloride icl  
87 IBr Iodine monobromide ibr  
88 I2 Iodine diatomic i2  
89 I2+ Iodine diatomic cation i2+  
90 HOI Hypoiodous acid hoi  
91 FHF Hydrogen difluoride fhf  
92 CH3I methyl iodide ch3i  
93 SiH3I Silyl Iodide sih3i  
94 NH2BHNH2 diaminoborane nh2bhnh2  
95 NH2CH2NH3+ diaminoethane, protonated pdam  
96 SCTe Carbon sulfide Telluride scte  
97 PO2 Phosphorus dioxide po2  
98 TeO2 Tellurium Dioxide teo2  
99 CS2H+ Carbon disulfide, protonated cs2h+  
100 HNNO nitrosoazane hnno  
101 NH3CHO+ Formamide, N-Protonated nh3cho+  
102 CH3OOH Methyl peroxide ch3ooh  
103 H2OH2CO water formaldehyde dimer h2oh2co  
104 CH3OHH2O methanol water dimer ch3ohh2o  
105 H2OCH3OH water methanol dimer h2och3oh  
106 ICN Cyanogen iodide icn  
107 MgCl2 Magnesium dichloride mgcl2  
108 CaF2 Calcium difluoride caf2  
109 INO Nitrosyl iodide ino  
110 I3- triiodide i3-  
111 CH2FI fluoroiodomethane ch2fi  
112 CH2ClI chloroiodomethane ch2cli  
113 CH2BrI bromoiodomethane ch2bri  
114 CH2I2 Diiodomethane ch2i2  
115 CH2CHF+ fluoroethene cation ch2chf+  
116 C2H3I Vinyl iodide c2h3i  
117 CH3SiFH2 fluoromethylsilane ch3sifh2  
118 C2H5I Ethyl iodide c2h5i  
119 XeF2 Xenon difluoride xef2  
120 C2H3CCH 1-Buten-3-yne c2h3cch  
121 H2CCCCH2 Butatriene h2cccch2  
122 B(CH3)3 trimethylborane bme3  
123 SiH(CH3)3 trimethylsilane trimsi  
124 C3H7N Azetidine azet  
125 As(CH3)3 trimethyl arsine tmas  
126 K2O2 dipotassium dioxide k2o2  
127 NO3 Nitrogen trioxide no3  
128 TeO3 Tellurium trioxide teo3  
129 C2H2CO cyclopropenone c2h2co  
130 HCCCHO 2-propynal hcccho  
131 C2H2O2+ Ethanedial cation c2h2o2+  
132 H2CS3 thiocarbonic acid h2cs3  
133 C2H3NO Nitrosoethylene c2h3no  
134 C3H4O 2-Propyn-1-ol c107197  
135 C3H4O Methylketene c6004440  
136 NH2CONH2+ Urea cation urea+  
137 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
138 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
139 HCOOHH2O Formic acid water dimer hcoohh2o  
140 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
141 CH3SOCH3 Dimethyl sulfoxide dmso  
142 H2OCH3OCH3 water dimethylether dimer h2och3och3  
143 Na2F2 Sodium Fluoride Dimer na2f2  
144 C2Cl2 dichloroacetylene c2cl2  
145 ClO3 Chlorine trioxide clo3  
146 SeOCl2 selenium oxychloride seocl2  
147 SbF3 Antimony Trifluoride sbf3  
148 SbCl3 Antimony Trichloride sbcl3  
149 NI3 Nitrogen triiodide ni3  
150 PI3 Phosphorus triiodide pi3  
151 ClSSCl Disulfur dichloride s2cl2  
152 BrF3 Bromine trifluoride brf3  
153 IF3 iodone trifluoride if3  
154 CHF2I difluoroiodomethane chf2i  
155 CHFClI fluorochloroiodomethane chfcli  
156 CHCl2I dichloroiodomethane chcl2i  
157 CHBr3 bromoform chbr3  
158 CHI3 Iodoform chi3  
159 CH2FCHO Fluoroacetaldehyde ch2fcho  
160 CH2CFCH3 2-fluoropropene 2fpro  
161 C3H9O+ trimethyl oxonium cation c3h9o+  
162 C5H7 1,3-pentadienyl radical pdyl  
163 C2H3N3 1H-1,2,4-Triazole c288880  
164 C4H5N 2H-pyrrole pyrrole2  
165 C4H5N 3H-pyrrole pyrrole3  
166 CH2CHCH2CN Allylcyanide ch2chch2cn  
167 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
168 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
169 CH3C(O)OO acetyl peroxy radical ch3coo2  
170 C4H4O+ Furan cation furan+  
171 H2NCH2COOH Glycine glycine  
172 C4H10O Ethoxy ethane etoet  
173 C4H10O+ 1-Butanol cation butanol1+  
174 CCl4+ Carbon tetrachloride cation ccl4+  
175 CF3I trifluoroiodomethane cf3i  
176 CCl3I trichloroiodomethane ccl3i  
177 CFClBrI fluorochlorobromoiodomethane cfclbri  
178 CF2I2 difluorodiiodomethane cf2i2  
179 CCl2I2 dichlorodiiodomethane ccl2i2  
180 CBr3I tribromoiododmethane cbr3i  
181 CI4 tetraiodomethane ci4  
182 SiI4 silicon tetraiodide sii4  
183 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
184 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
185 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
186 NH3BCl3 Amminetrichloroboron nh3bcl3  
187 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
188 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
189 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
190 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
191 C4H9F 1-fluorobutane butaf1  
192 CH3CHFCH2CH3 2-fluorobutane butaf2  
193 XeF4 Xenon tetrafluoride xef4  
194 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
195 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
196 C6H6 2,4-Hexadiyne hexadiyne  
197 C6H6 3,4-Dimethylenecyclobutene cb34m  
198 C6H8 (E)-hexa-1,3,5-triene c821078  
199 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
200 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
201 C6H8 1,3-Cyclohexadiene cyhexadiene13  
202 C6H8 3-Methylenecyclopentene c930267  
203 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
204 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
205 C6H10 1,3-Hexadiene, (E)- hexdi13e  
206 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
207 C6H10 1,4-Hexadiene, (E)- hexdi14t  
208 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
209 C6H10 1-Butyne, 3,3-dimethyl- c917920  
210 C6H10 1-Hexyne hexyne1  
211 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
212 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
213 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
214 C6H10 2-Hexyne c764352  
215 C6H10 cyclohexene cyclohexene  
216 C6H10 Cyclopentene, 1-methyl- c693890  
217 C6H10 Cyclopentene, 3-methyl- c1120623  
218 C6H10 Cyclopentene, 4-methyl- c1759815  
219 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
220 C6H12 (E)-3-methylpent-2-ene c616126  
221 C6H12 (Z)-3-methylpent-2-ene c922623  
222 C6H12 2,3-dimethyl-but-2-ene tmeet  
223 C6H12 3-methylenepentane c760214  
224 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
225 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
226 C6H12 Cyclopentane, methyl- c96377  
227 C6H12 Ethylcyclobutane c4806615  
228 C6H14 Butane, 2,2-dimethyl- buta22  
229 C6H14 Butane, 2,3-dimethyl- buta23  
230 C6H14 Hexane hexane  
231 C6H14 Pentane, 2-methyl- penta2  
232 C6H14 Pentane, 3-methyl- penta3  
233 C4N2 2-Butynedinitrile c4n2  
234 C3H3N3 1,3,5-Triazine triazine135  
235 CH3N5 5-Aminotetrazole c4418615  
236 C4H4N2 1,3-Diazine diazine13  
237 C4H4N2 Pyrazine pyrazine  
238 C4H4N2 Pyridazine pyridazine  
239 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
240 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
241 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
242 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
243 C5H5N E-2,4-pentadienenitrile bdcn  
244 C5H5N Pyridine pyridine  
245 C6H6 Fulvene fulvene  
246 C4H6N2 1H-Imidazole, 2-methyl- c693981  
247 C5H7N (E)-2-Pentenenitrile c26294984  
248 C5H7N (E)-3-Pentenenitrile c16529661  
249 C5H7N (Z)-2-Pentenenitrile c25899507  
250 C5H7N 1H-Pyrrole, 1-methyl- c96548  
251 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
252 C5H9N Butanenitrile, 2-methyl- c18936179  
253 C5H9N Pentanenitrile c110598  
254 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
255 C5H11N Cyclopentanamine cypentam  
256 C4H12N2 1,2-Butanediamine c4426486  
257 C4H12N2 2-Methyl-1,2-propanediamine c811938  
258 Na2CO3 Sodium Carbonate na2co3  
259 N2O4 Dinitrogen tetroxide n2o4  
260 C4H4O2 2(5H)-Furanone furanone  
261 C4H4O2 2-Oxetanone, 4-methylene- c674828  
262 C2H4N2O2 Oxalamide oxalamide  
263 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
264 C3H4S3 1,3-Dithiolane-2-thione c822388  
265 C2H4O4 Formic acid dimer fadimer  
266 C4H5NO 3-Methylisoxazole isox3m  
267 C4H5NO Isoxazole, 5-methyl- c5765446  
268 C4H5NS 4-Methylthiazole c693958  
269 C5H6S Thiophene, 2-methyl- c554143  
270 C5H6S Thiophene, 3-methyl- c616444  
271 C4H6O2 2-Propenoic acid, methyl ester c96333  
272 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
273 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
274 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
275 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
276 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
277 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
278 C2H6N2O2 Dimethylnitroamine c4164287  
279 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
280 C2H6O3S Sulfurous acid, dimethyl ester c616422  
281 C4H7NO Methacrylamide c79390  
282 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
283 HCONH2CN2H4 formamide aminomethanimine dimer d13  
284 CH3CH(CH3)ONO Isopropyl nitrite c541424  
285 NH2COOC2H5 Urethane urethane  
286 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
287 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
288 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
289 NH2CONHC2H5 Urea, ethyl- c625525  
290 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
291 C4H8O2 1,4-Dioxane dioxan14  
292 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
293 C4H8OS s-Ethyl thioacetate c625605  
294 C3H8O3 1,2,3-Propanetriol glycerin  
295 C3H8O2S (Methylsulfonyl)ethane c594434  
296 C4H9NO Butanamide c541355  
297 C4H9NO Propanamide, 2-methyl- c563837  
298 C5H10O 2-Butanone, 3-methyl- c563804  
299 C5H10O 2H-Pyran, tetrahydro- c142687  
300 C5H10O 2-Pentanone mpk  
301 C5H10O Cyclopentanol c96413  
302 C5H10O Oxetane, 3,3-dimethyl- c6921353  
303 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
304 C5H10S 3-Ethylthio-1-propene c5296628  
305 C5H10S Cyclopentanethiol c1679078  
306 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
307 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
308 C4H10O2 1,1-Dimethoxyethane c534156  
309 C4H10O2 1,3-Butanediol budiol13  
310 C4H10O2 1,4-Butanediol budiol14  
311 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
312 C4H10OS Diethyl sulfoxide c70291  
313 C4H10S2 1,4-Butanedithiol budisl14  
314 C4H11NO Diethylhydroxylamine c3710847  
315 C5H12O 1-Butanol, 2-methyl- c137326  
316 C5H12O 1-Butanol, 3-methyl- c123513  
317 C5H12O 1-Pentanol pentanol1  
318 C5H12O 2-Butanol, 3-methyl- c598754  
319 C5H12O 2-Pentanol peol2  
320 C5H12O Butane, 1-methoxy- meobu  
321 C5H12O Propane, 1-ethoxy- proet  
322 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
323 C5H12S 1-Butanethiol, 2-methyl- c1878188  
324 C5H12S 1-Butanethiol, 3-methyl- c541311  
325 C5H12S 1-Pentanethiol c110667  
326 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
327 C5H12S 2-Butanethiol, 2-methyl- c1679090  
328 C5H12S 2-Butanethiol, 3-methyl- c2084186  
329 C5H12S Butane, 1-(methylthio)- c628295  
330 C5H12S Ethyl propyl sulfide c4110503  
331 C5H12S Propane, 2-(ethylthio)- c5145993  
332 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
333 CF3CN Acetonitrile, trifluoro- cf3cn  
334 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
335 B2F4 Diboron tetrafluoride b2f4  
336 C2F4 Tetrafluoroethylene c2f4  
337 C2F4+ Tetrafluoroethylene cation c2f4+  
338 C2FCl3 fluorotrichloroethene c2fcl3  
339 C2Cl4 Tetrachloroethylene c2cl4  
340 PF5 Phosphorus pentafluoride pf5  
341 PCl5 Phosphorus pentachloride pcl5  
342 SbCl5 Antimony pentachloride sbcl5  
343 BrF5 bromine pentafluoride brf5  
344 IF5 pentafluoroiodine if5  
345 CF3COOH trifluoroacetic acid cf3cooh  
346 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
347 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
348 C4H8Cl2 1,4-Dichlorobutane c110565  
349 C4H8Cl2 Butane, 1,2-dichloro- c616217  
350 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
351 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
352 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
353 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
354 C5H11Cl Pentane, 1-chloro- pencl1  
355 C6H5CH2 benzyl radical benzyl  
356 C6H5CH3 toluene toluene  
357 C7H8 cycloheptatriene cht  
358 C7H16 3-methylhexane hex3m  
359 C7H16 heptane heptane  
360 C6H7N 2-Methylpyridine mp  
361 C6H5NH2 aniline aniline  
362 N2O5 Dinitrogen pentoxide n2o5  
363 C6H5O phenoxy radical phenoxy  
364 C5H5NO 2(1H)-Pyridinone c72762006  
365 C5H5NO 2(3H)-Pyridinone c9000048  
366 C5H5NO 2(5H)-Pyridinone c9000037  
367 C5H5NO 2-Pyridinol c109104  
368 C5H5NO 3(2H)-Pyridinone c9000004  
369 C5H5NO 3(4H)-Pyridinone c9000026  
370 C5H5NO 3(6H)-Pyridinone c9000015  
371 C5H5NO 3-Pyridinol c109002  
372 C5H5NO 4(1H)-Pryidinone c9000060  
373 C5H5NO 4(3H)-Pryidinone c9000059  
374 C5H5NO 4-Pyridinol c626642  
375 C6H6O 2,4-Cyclohexadienone c24599573  
376 C6H5SH Benzenethiol phsh  
377 C4H8O2S Sulfolane sulfolane  
378 CH(C2H3)3 trivinyl methane tvm  
379 C6H12O hexanal c6h12o  
380 CF3COCl trifluoroacetyl chloride cf3cocl  
381 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
382 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
383 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
384 CCl3CHCl2 pentachloroethane ccl3chcl2  
385 C6H5Cl chlorobenzene bzcl  
386 C6H5CCH phenylacetylene phac  
387 C6H5CHCH2 Styrene styrene  
388 C8H8 cubane cubane  
389 C8H8 cyclooctatetraene cot  
390 C6H5CH2CH3 Ethylbenzene etbz  
391 CH3C6H4CH3 meta-xylene mxylene  
392 CH3C6H4CH3 paraxylene pxylene  
393 C4O4-- squarate dianion c4o4--  
394 S8 Octasulfur s8  
395 C4H4N2O2 Uracil uracil  
396 C6H5OCH3 Anisole anisole  
397 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
398 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
399 C2F6 hexafluoroethane c2f6  
400 IF7 Iodine heptafluoride if7  
401 C6H4F2 metadifluorobenzene mdfb  
402 C6H5NO2 Nitrobenzene c6h5no2  
403 C10H16 adamantane adamantane  
404 Fe(CO)5 Iron pentacarbonyl ipc  
405 Fe(C5H5)2 ferrocene fecp2  
406 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
407 C12H8 Acenaphthylene acenaph  
408 C13H10 Fluorene fluorene  
409 C14H10 Anthracene anth  
410 C14H10 Phenanthrene phenanthrene  
411 C18H12 Tetracene tetracene