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count Species Name State Conformation
1 D Deuterium atom 1SKh
2 H Hydrogen atom 1SKh
3 H- Hydrogen atom anion 2SKh
4 H+ Hydrogen atom cation  Kh
5 D2 Deuterium diatomic 1ΣgD∞h
6 H2 Hydrogen diatomic 1ΣgD∞h
7 H2- hydrogen diatomic anion 2Σu+D∞h
8 H2+ Hydrogen cation 2Σg+D∞h
9 HD Deuterium hydride 1ΣgD∞h
10 H3+ hydrogen trimer cation 1A1'D3h
11 He Helium atom 1SKh
12 He Helium atom   
13 He- Helium atom anion 2SKh
14 He+ Helium atom cation 2SKh
15 HeH Helium hydride 2ΣC∞v
16 HeH+ Helium hydride cation 1ΣC∞v
17 He2+ helium diatomic cation 2ΣuD∞h
18 Li Lithium atom 2SKh
19 Li- Lithium atom anion 1SKh
20 Li+ Lithium atom cation 1SKh
21 Na Sodium atom 2SKh
22 Na- Sodium atom anion 1SKh
23 Na+ Sodium atom cation 1SKh
24 K Potassium atom 2SKh
25 K- Potassium atom anion 1SKh
26 K+ Potassium atom cation 1SKh
27 Cu Copper atom 2SKh
28 Cu- Copper atom anion 1SKh
29 Cu+ Copper atom cation 1SKh
30 LiH Lithium Hydride 1ΣC∞v
31 LiH- lithium hydride anion 2ΣC∞v
32 LiH+ lithium hydride cation 2ΣC∞v
33 NaH sodium hydride 1ΣC∞v
34 NaH- sodium hydride anion 2ΣC∞v
35 NaH+ sodium hydride cation 2ΣC∞v
36 KH Potassium hydride 1ΣC∞v
37 KH+ Potassium hydrogen cation 2ΣC∞v
38 CuH Copper monohydride 1ΣC∞v
39 Be Beryllium atom 1SKh
40 Be- Beryllium atom anion 2PKh
41 Be+ Beryllium atom cation 2SKh
42 Mg Magnesium atom 1SKh
43 Mg- Magnesium atom anion 2PKh
44 Mg+ Magnesium atom cation 2SKh
45 Ca Calcium atom 1SKh
46 Ca- Calcium atom anion 2DKh
47 Ca+ Calcium atom cation 2SKh
48 Zn Zinc atom 1SKh
49 Zn- Zinc atom anion 2PKh
50 Zn+ Zinc atom cation 2SKh
51 BeH beryllium monohydride 2ΣC∞v
52 BeH- berylium monohydride anion 1ΣC∞v
53 BeH+ beryllium monohydride cation 1ΣC∞v
54 MgH magnesium monohydride 2ΣC∞v
55 MgH- magnesium monohydride anion 1ΣC∞v
56 MgH+ magnesium monohydride cation 1ΣC∞v
57 CaH Calcium monohydride 2ΣC∞v
58 CaH+ Calcium monohydride cation 2ΣC∞v
59 TiH Titanium monohydride 4ΦC∞v
60 ZnH Zinc monohydride 2ΣC∞v
61 ZnH+ Zinc, protonated   
62 BeH2 beryllium dihydride 1ΣgD∞h
63 BeH2+ Beryllium dihydride cation   
64 MgH2 magnesium dihydride 1ΣgD∞h
65 CaH2 Calcium Hydride 1ΣgD∞h
66 ZnH2 Zinc hydride 1ΣgD∞h
67 B Boron atom 2PKh
68 B Boron atom 4PKh
69 B- Boron atom anion 3PKh
70 B+ Boron atom cation 1SKh
71 Al Aluminum atom 2PKh
72 Al- Aluminum atom anion 3PKh
73 Al- Aluminum atom anion 1DKh
74 Al+ Aluminum atom cation 1SKh
75 Sc Scandium atom 2DKh
76 Sc+ Scandium cation 3DKh
77 Ga Gallium atom 2P 
78 Ga- Gallium atom anion 3POh
79 Ga+ Gallium atom cation 1S 
80 BH Boron monohydride 1ΣC∞v
81 BH Boron monohydride 3ΠC∞v
82 BH- boron monohydride anion 2ΠC∞v
83 BH- boron monohydride anion 4ΣC∞v
84 BH+ boron monohydride cation 2ΣC∞v
85 AlH aluminum monohydride 1ΣC∞v
86 AlH- aluminum monohydride anion 2ΠC∞v
87 AlH+ aluminum monohydride cation 2ΣC∞v
88 ScH Scandium monohydride 1ΣC∞v
89 ScH+ Scandium monohydride cation 2ΣC∞v
90 GaH Gallium monohydride 1ΣC∞v
91 GaH+ Gallium monohydride cation 2ΣC∞v
92 BH2 boron dihydride 2A1C2v
93 BH2- boron dihydride anion 1A1C2v
94 BH2+ Boron dihydride cation 1ΣgD∞h
95 AlH2 aluminum dihydride 2A1C2v
96 AlH2- aluminum dihydride anion 1A1C2v
97 AlH2+ aluminum dihydride cation 1ΣgD∞h
98 BH3 boron trihydride 1A1'D3h
99 BH3- boron trihydride anion 2A2"D3h
100 BH3- boron trihydride anion 2A1C3v
101 BH3+ boron trihydride cation 2E'D3h
102 BH3+ boron trihydride cation 2B2C2v
103 BH3+ boron trihydride cation  C2v
104 AlH3 aluminum trihydride 1A1'D3h
105 AlH3- aluminum trihydride anion 2A2"D3h
106 AlH3- aluminum trihydride anion  C3v
107 AlH3+ aluminum trihydride cation 2ED3h
108 AlH3+ aluminum trihydride cation 2A1C2v
109 ScH3 Scandium trihydride 1A1'D3h
110 ScH3 Scandium trihydride 1A1C3v
111 GaH3 Gallium trihydride 1A1'D3h
112 BH4 borohydride 2B2C2v
113 BH4- borohydride anion 1A1Td
114 AlH4- Aluminum tetrahydride anion 1A1Td
115 C Carbon atom 3P0Kh
116 C Carbon atom 3P1Kh
117 C- Carbon atom anion 4SKh
118 C- Carbon atom anion 2DKh
119 C+ Carbon atom cation 2PKh
120 Si Silicon atom 3PKh
121 Si- Silicon atom anion 4SKh
122 Si+ Silicon atom cation 2PKh
123 Ti Titanium atom 3FKh
124 Ge Germanium atom 3PKh
125 Ge- Germanium anion 4SKh
126 Ge+ Germanium cation 2PKh
127 CH Methylidyne 2Π1/2C∞v
128 CH Methylidyne 4Σ-C∞v
129 CH- methylidyne anion 3ΣC∞v
130 CH+ Methylidyne cation 1ΣC∞v
131 SiH Silylidyne 2ΠC∞v
132 SiH- silicon monohydride anion 3ΣC∞v
133 SiH+ silicon monohydride cation 1ΣC∞v
134 GeH germylidene 2ΠC∞v
135 GeH+ Germaniun monohyrdide cation 1ΣC∞v
136 CH2 Methylene 3B1C2v
137 CH2 Methylene 3ΣGD∞h
138 CH2 Methylene 1A1C2v
139 CH2- methylene anion 2B1C2v
140 CH2+ methylene cation 2A1C2v
141 CH2+ methylene cation 2ΠD∞h
142 SiH2 silicon dihydride 1A1C2v
143 SiH2 silicon dihydride 3B1C2v
144 SiH2- silicon dihydride anion 2B1C2v
145 SiH2+ silicon dihydride cation 2A1C2v
146 GeH2 germylene 1A1C2v
147 GeH2- germylene anion 2B1C2v
148 CH3 Methyl radical 2A1D3h
149 CH3- methyl anion 1A1C3v
150 CH3+ methyl cation 1A1'D3h
151 SiH3 Silyl radical 2A1C3v
152 SiH3- Silyl anion 1A1C3v
153 SiH3+ Silyl cation 1A1'D3h
154 GeH3 Germyl radical 2A1C3v
155 GeH3+ germyl cation 1A1'D3h
156 CD4 methane-d4 1A1Td
157 CH2D2 methane-d2 1A1C2v
158 CH3D methane-d 1A1C3v
159 CH4 Methane 1A1Td
160 CH4- Methane anion 2A1Td
161 CH4+ Methane cation 2B1C2v
162 CH4+ Methane cation 2T2Td
163 CHD3 methane-d3 1A1C3v
164 SiH2D2 silane-d2   
165 SiH4 Silane 1A1Td
166 SiH4+ Silane cation 2B1C2v
167 GeH4 Germane 1A1Td
168 SiH5+ Silane, protonated   
169 N Nitrogen atom 4SKh
170 N- Nitrogen atom anion 3SKh
171 N+ Nitrogen atom cation 3PKh
172 P Phosphorus atom 4SKh
173 P- Phosphorus atom anion 3PKh
174 P+ Phosphorus atom cation 3PKh
175 V Vanadium atom 4FKh
176 V+ Vanadium atom cation 5DKh
177 As Arsenic atomic 4SKh
178 As- Arsenic anion 3PKh
179 As+ Arsenic cation 3PKh
180 NH Imidogen 3Σ-C∞v
181 NH Imidogen 1Σ+C∞v
182 NH- Imidogen anion 2ΠC∞v
183 NH+ imidogen cation 2ΠC∞v
184 PH phosphorus monohydride 3Σ-C∞v
185 PH phosphorus monohydride 1ΔC∞v
186 PH- phosphorus monohydride anion 2ΠC∞v
187 PH+ phosphorus monohydride cation 2ΠC∞v
188 AsH Arsenic monohydride 3ΣC∞v
189 AsH Arsenic monohydride 1ΣC∞v
190 AsH+ Arsenic monohydride cation 2ΠC∞v
191 ND2 Amidogen-d2 2B1C2v
192 NH2 Amino radical 2B1C2v
193 NH2- amino anion 1A1C2v
194 NH2+ Amino cation 3B1C2v
195 NH2+ Amino cation 1A1C2v
196 PH2 Phosphino radical 2B1C2v
197 PH2- Phosphino anion 1A1C2v
198 PH2+ Phosphino cation 1A1C2v
199 AsH2 Arsenic dihydride 2A1C2v
200 ND3 Ammonia-d3 1A1C3v
201 NH3 Ammonia 1A1C3v
202 NH3- Ammonia anion 2A1C3v
203 NH3+ ammonia cation 2A2"D3h
204 PH3 Phosphine 1A1C3v
205 PH3+ Phosphine cation 2A1C3v
206 AsH3 Arsine 1A1C3v
207 AsH3+ Arsine cation 2A1C3v
208 AsH4+ Arsonium   
209 NH4 Ammonium radical   
210 NH4+ ammonium cation 1A1Td
211 PH4 Phosphoranyl radical   
212 PH4+ phosphonium cation   
213 O Oxygen atom 3SKh
214 O- Oxygen atom anion 2PKh
215 O+ Oxygen atom cation 4SKh
216 S Sulfur atom 3PKh
217 S Sulfur atom   
218 S- Sulfur atom anion 2PKh
219 Se Selenium atom 3PKh
220 Se- Selenium atom anion 2PKh
221 Se+ Selenium atom cation 4SKh
222 DO Hydroxyl-d 2ΠC∞v
223 OH Hydroxyl radical 2ΠC∞v
224 OH- hydroxide anion 1ΣC∞v
225 OH+ hydoxyl cation 3ΣC∞v
226 OH+ hydoxyl cation 3ΠC∞v
227 OH+ hydoxyl cation 1ΣC∞v
228 DS Mercapto-d 2ΠC∞v
229 HS Mercapto radical 2ΠC∞v
230 HS- mercapto anion 1ΣC∞v
231 HS+ sulfur monohydride cation 3ΣC∞v
232 CrH Chromium hydride 6ΣC∞v
233 CrH+ Chromium hydride cation 5ΣC∞v
234 HSe Selenium monohydride 2ΠC∞v
235 HSe- selenium monohydride anion 1ΣC∞v
236 HSe+ selenium monohydride cation 3ΣC∞v
237 HSe+ selenium monohydride cation 1ΣC∞v
238 D2O Deuterium oxide 1A1C2v
239 H2O Water 1A1C2v
240 H2O- water anion 2A1C2v
241 H2O- water anion 2A'Cs
242 H2O+ water cation 2B1C2v
243 HDO Water-d1 1A1C2v
244 D2S Hydrogen sulfide-d2 1A1C2v
245 H2S Hydrogen sulfide 1A1C2v
246 H2S- Hydrogen sulfide anion 2B2C2v
247 H2S- Hydrogen sulfide anion 2A'Cs
248 H2S+ Hydrogen sulfide cation 2B1C2v
249 H2Se Hydrogen selenide 1A1C2v
250 H2Se+ Hydrogen selenide cation 2B1C2v
251 H3O+ hydronium cation 1A1C3v
252 H3S+ Sulfonium cation 1A1C3v
253 H3Se+ Hydrogen Selenide, protonated 1A1C3v
254 F Fluorine atom 2PKh
255 F- Fluorine atom anion 1SKh
256 F+ Fluorine atom cation 3SKh
257 F+ Fluorine atom cation 1DKh
258 Cl Chlorine atom 2PKh
259 Cl- Chlorine atom anion 1SKh
260 Cl+ Chlorine atom cation 3PKh
261 Cl+ Chlorine atom cation 1DKh
262 Br Bromine atom 2PKh
263 Br- Bromine atom anion 1SKh
264 Br+ Bromine atom cation 3PKh
265 DF Hydrofluoric acid-d 1ΣC∞v
266 HF Hydrogen fluoride 1ΣC∞v
267 HF- hydrogen fluoride anion 2ΣC∞v
268 HF+ hydrogen fluoride cation 2ΠC∞v
269 DCl Hydrochloric acid-d 1ΣC∞v
270 HCl Hydrogen chloride 1ΣC∞v
271 HCl- hydrogen chloride anion 2ΣC∞v
272 HCl+ hydrogen chloride cation 2ΠC∞v
273 HBr hydrogen bromide 1ΣC∞v
274 HBr- hydrogen bromide anion 2ΣC∞v
275 HBr+ hydrogen bromide cation 2ΠC∞v
276 H2F+ dihydrogen fluoride cation 1A1C2v
277 H2Cl+ dihydrogen monochloride cation 1A1C2v
278 H2Br+ protonated hydrogen bromide 2A1C2v
279 Ne Neon atom 1SKh
280 Ne Neon atom   
281 Ne- Neon atom anion 2SKh
282 Ne+ Neon atom cation 2PKh
283 Ar Argon atom 1SKh
284 Ar- Argon atom anion 2SKh
285 Ar+ Argon atom cation 2PKh
286 Kr Krypton atom 1SKh
287 Kr+ Krypton cation 2PKh
288 HeLi+ Helium Lithium cation   
289 NeH neon hydrogen 2ΣC∞v
290 NeH+ neon hydrogen cation 1ΣC∞v
291 ArH+ Argon hydride cation 1ΣC∞v
292 KrH+ Protonated Krypton 1ΣC∞v
293 H2Ar H2 Ar dimer 1ΣC∞v
294 Li2 Lithium diatomic 1ΣgD∞v
295 Li2 Lithium diatomic 3ΣuD∞v
296 Li2- lithium diatomic anion 2ΣuD∞h
297 Li2+ lithium diatomic cation 2ΣgD∞h
298 NaLi lithium sodium 1ΣC∞v
299 NaLi- lithium sodium anion 2ΣC∞v
300 NaLi+ lithium sodium cation 2ΣC∞v
301 LiK Lithium Potassium 1ΣC∞v
302 Na2 Sodium diatomic 1ΣgD∞h
303 Na2- sodium diatomic anion 2ΣuD∞h
304 Na2+ sodium diatomic cation 2ΣgD∞h
305 NaK Sodium Potassium 1ΣC∞v
306 NaK+ Sodium Potassium diatomic cation 1
307 K2 Potassium diatomic 1ΣgD∞h
308 Cu2 Copper diatomic 1ΣgD∞h
309 LiBe Lithium Beryllium 2ΣC∞v
310 LiMg Lithium magnesium 2ΣC∞v
311 NaBe Sodium Beryllium 2ΣC∞v
312 NaMg Sodium Magnesium 2ΣC∞v
313 Be2 Beryllium diatomic 1ΣgD∞h
314 Be2 Beryllium diatomic 3ΠgD∞h
315 Be2- Beryllium diatomic anion 2ΠuD∞h
316 Be2+ Beryllium diatomic cation 2ΣuD∞h
317 BeMg Beryllium Magnesium 1ΣC∞v
318 Mg2 Magnesium diatomic 1ΣgD∞h
319 Mg2- magnesium diatomic anion 2ΠUD∞h
320 Mg2+ magnesium diatomic cation 2ΣuD∞h
321 Ca2 Calcium diatomic 1ΣGD∞h
322 LiB Lithium boride 3ΠC∞v
323 LiAl Lithium Aluminum   
324 NaAl Sodium aluminum 1ΣC∞v
325 BeB Beryllium monoboride 2ΠC∞v
326 B2 Boron diatomic 3ΣgD∞h
327 B2 Boron diatomic 1ΣgD∞h
328 B2 Boron diatomic 5ΣuD∞h
329 B2- Boron diatomic anion 4ΣgD∞h
330 B2+ Boron diatomic cation 2ΠD∞h
331 BAl Boron Aluminum 3ΣC∞v
332 Al2 Aluminum diatomic 3ΣgD∞h
333 Al2 Aluminum diatomic 1ΣgD∞h
334 Al2- aluminum diatomic anion 4ΣgD∞h
335 Al2+ aluminum diatomic cation 2ΣgD∞h
336 BGa Boron Gallium 3ΣC∞v
337 AlGa Aluminum Gallium 3ΣC∞v
338 AlGa Aluminum Gallium 1ΣC∞v
339 Ga2 Gallium diatomic 3Piu 
340 HBBH Diborane(2) 3ΣGD∞h
341 B2H4 Diborane(4) D2d 1A1D2d
342 HBHHBH Diborane(4) C2V 1A1C2v
343 B2H6 Diborane 1AgD2h
344 B2H6+ Diborane cation   
345 Ga2H6 digallane 1AGD2h
346 BeC Beryllium Carbide 3Σ-C∞v
347 BeC Beryllium Carbide   
348 CaC Calcium monocarbide   
349 BC boron monocarbide 4Σ-C∞v
350 BC boron monocarbide 2ΠC∞v
351 BC- boron monocarbide anion 3ΠuC∞v
352 BC- boron monocarbide anion 1Σg+C∞v
353 BC+ boron monocarbide cation 3ΣC∞v
354 BC+ boron monocarbide cation 1ΣC∞v
355 AlC Aluminum carbide 4ΣC∞v
356 BSi Boron silicide 4ΣC∞v
357 BSi Boron silicide 2ΣC∞v
358 C2 Carbon diatomic 1Σg+D∞h
359 C2 Carbon diatomic 3ΠuD∞h
360 C2 Carbon diatomic 3Σg- 
361 C2- carbon diatomic anion 2ΣgD∞h
362 C2+ carbon diatomic cation 4ΣgD∞h
363 C2+ carbon diatomic cation 2ΠD∞h
364 SiC silicon monocarbide 3ΣC∞v
365 SiC silicon monocarbide 1ΣC∞v
366 SiC- silicon monocarbide anion 2ΣgC∞v
367 SiC+ silicon monocarbide cation 2ΠC∞v
368 Si2 Silicon diatomic 3ΣgD∞h
369 Si2 Silicon diatomic 1ΣgD∞h
370 Si2- silcon diatomic anion 2ΣgD∞h
371 Si2+ silcon diatomic cation 2ΠD∞h
372 GeC Germanium monocarbide 1ΣC∞v
373 GeC Germanium monocarbide   
374 SiGe Silicon Germanium   
375 Ge2 Germanium diatomic 3ΣgD∞h
376 Ge2 Germanium diatomic 1ΣGD∞h
377 C2H Ethynyl radical 2ΣC∞v
378 C2H- Ethynyl anion 1ΣC∞v
379 C2H+ Ethynyl cation 3ΠC∞v
380 C2H+ Ethynyl cation 1ΣC∞v
381 ZnCH2 Zinc methylene 3B1C2v
382 ZnCH2 Zinc methylene 1A1C2v
383 ZnCH2 Zinc methylene 1A'Cs
384 C2H2 Acetylene 1ΣgD∞h
385 C2H2+ acetylene cation 2ΠuD∞h
386 C2H2+ acetylene cation   
387 CCH2 vinylidene 1A1C2v
388 CCH2 vinylidene 3B2C2v
389 H2CC- vinylidene anion   
390 HCCH- acetylene anion   
391 HCCH- acetylene anion   
392 Si2H2 disilyne   
393 Si2H2 disilyne   
394 Si2H2 disilyne   
395 Si2H2 disilyne   
396 CH3Li methyl lithium 1A1C3v
397 CuCH3 monomethyl copper 1A1C3v
398 ZnCH3 Zinc monomethyl 2A1C3v
399 CH2BH methyleneborane 1A1C2v
400 C2H3 vinyl 2A'Cs
401 C2H3- vinyl anion 1A'Cs
402 C2H3+ vinyl cation 1A1C2V bridging H
403 C2H3+ vinyl cation 1A1C2V HCCH2
404 C2H4 Ethylene 1AgD2h
405 C2H4- Ethylene anion 2B2gD2h
406 C2H4- Ethylene anion 2AgC2h
407 C2H4+ Ethylene cation 2B3uD2h
408 C2H4+ Ethylene cation 2B3D2
409 CH3CH methylmethylene 3A"Cs
410 CH2SiH2 silaethylene 1A1C2v
411 Si2H4 Disilene   
412 Si2H4 Disilene   
413 Si2H4 Disilene   
414 CH3BH2 methylborane 1A'Cs
415 C2H5 Ethyl radical 2A'Cs
416 C2H5+ Ethyl cation 1A1C2v
417 C2H5+ Ethyl cation 1A'Cs
418 C2H6 Ethane 1A1gD3d
419 C2H6 Ethane 1A1'D3h
420 C2H6+ ethane cation 2BgC2h
421 C2H6+ ethane cation 2AgCi
422 CH3SiH3 methyl silane 1A1C3
423 Si2H6 disilane 1EuD3d
424 GeH3CH3 methyl germane 1A1C3v
425 C2H7+ Ethane, protonated 1AC2
426 LiN Lithium Nitride 3ΣC∞v
427 LiN Lithium Nitride 1ΣC∞v
428 LiN+ Lithium Nitride cation 4ΣC∞v
429 LiP Lithium monophosphide   
430 LiP Lithium monophosphide   
431 BeN Beryllium mononitride 4ΣC∞v
432 BeN- Beryllium mononitride anion 1ΣC∞v
433 BeN+ Beryllium mononitride cation 3ΣC∞v
434 BeN+ Beryllium mononitride cation 1ΣC∞v
435 MgN Magnesium Nitride   
436 MgN Magnesium Nitride   
437 BN- boron nitride anion 2ΣC∞v
438 AlN- aluminum mononitride anion 2ΣC∞v
439 AlN+ aluminum mononitride cation 2ΠC∞v
440 BP Boron monophosphide 3ΠC∞v
441 BP Boron monophosphide 1ΣC∞v
442 AlP Aluminum monophosphide 3ΣC∞v
443 AlP Aluminum monophosphide 3ΠC∞v
444 AlP Aluminum monophosphide 1ΣC∞v
445 GaP Gallium monophosphide 3ΣC∞v
446 GaP Gallium monophosphide 1ΣC∞v
447 GaAs Gallium arsenide 3Π 
448 GaAs Gallium arsenide 1Σ 
449 BN boron nitride 3ΠC∞v
450 BN boron nitride 1ΣC∞v
451 BN+ boron nitride cation 2ΠC∞v
452 AlN Aluminum nitride 3ΠiC∞v
453 AlN Aluminum nitride 1ΣC∞v
454 CN Cyano radical 2ΣC∞v
455 CN- cyanide anion 1ΣC∞v
456 CN+ Cyano cation 1ΣC∞v
457 CP Carbon monophosphide 2ΣC∞v
458 CP- carbon monophosphide anion 1ΣC∞v
459 CP+ carbon monophosphide cation 3ΣC∞v
460 CP+ carbon monophosphide cation 1ΣC∞v
461 SiN Silicon nitride 2ΣC∞v
462 SiN- silicon mononitride anion 1ΣC∞v
463 SiN+ silicon mononitride cation 3ΠC∞v
464 SiP Silicon monophosphide 2ΠC∞v
465 SiP- Silicon monophosphide anion 1ΣC∞v
466 SiP+ Silicon monophosphide cation 3ΣC∞v
467 SiP+ Silicon monophosphide cation 1ΣC∞v
468 N2 Nitrogen diatomic 1ΣgD∞h
469 N2 Nitrogen diatomic   
470 N2- nitrogen diatomic anion 2ΠgD∞h
471 N2+ diatomic nitrogen cation 2ΣgD∞h
472 PN Phosphorus mononitride 1ΣC∞v
473 PN- phosphorus nitride anion 2ΠC∞v
474 PN+ phosphorus nitride cation 2ΠC∞v
475 P2 Phosphorus diatomic 1ΣgD∞h
476 P2- phosphorus diatomic anion 2ΠgD∞h
477 P2+ phosphorus diatomic cation 2ΠUD∞h
478 AsN Arsenic mononitride 1ΣC∞v
479 As2 Arsenic diatomic 1ΣgD∞h
480 HNB hydrogen nitrogen boron 2ΣC∞v
481 HNC hydrogen isocyanide 1ΣC∞v
482 HCN Hydrogen cyanide 1ΣC∞v
483 HCN- Hydrogen cyanide anion 2A'Cs
484 HCN+ hydrogen cyanide cation 2ΠC∞v
485 HNC+ hydrogen isocyanide cation   
486 HCP Phosphaethyne 1ΣC∞v
487 HCP+ Phosphaethyne cation   
488 NNH Dinitrogen monohydride 2A'Cs
489 NNH+ Dinitrogen monohydride cation 1ΣC∞v
490 HPO Hydrogen phosphorus oxide 1A'Cs
491 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
492 LiNH2 lithium amide   
493 HBNH Boranimine 1ΣC∞v
494 CNH2 Aminomethylidyne radical 2B2C2v
495 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
496 H2CN Dihydrogen cyanide radical 2B2C2v
497 H2CN+ hydrocyanonium cation 1A1C2v
498 HCNH methyleneazane 2A'CS cis
499 HCNH methyleneazane 2A'CS trans
500 H2NN Isodiazene   
501 N2H2 (E)-diazene 1AgC2h
502 N2H2 (Z)-Diazene 1A1C2v
503 N2H2+ trans-diazene cation 2AGC2h
504 CH2NH Methanimine 1A'Cs
505 CH2NH+ Methanimine cation   
506 CHNH2 aminomethylene   
507 CHNH2+ Aminocarbene cation   
508 CH2PH Phosphaethene 1A'Cs
509 BH2NH2 Boranamine   
510 CH2NH2+ methyleneamine cation 1A1C2v
511 N2H4 Hydrazine 1AC2
512 N2H4+ hydrazine cation 2AGC2h
513 P2H4 Diphosphine 1AC2
514 CH3NH2 methyl amine 1A'Cs
515 CH3NH2+ methyl amine cation 2A'Cs
516 CH3PH2 Methyl phosphine 1A'Cs
517 SiH3NH2 Silane, amino   
518 N2H5+ protonated hydrazine 1A'Cs
519 BH3PH3 borane phosphine   
520 BH3NH3 borane ammonia 1A1C3v
521 CH3NH3 methyl ammonium radical 2A1C3v
522 CH3NH3+ protonated methylamine 1A1C3v
523 CH3PH3+ methyl phosphine, protonated 1A1C3v
524 NH3NH3 Ammonia Dimer 1AgC2h
525 NH3NH3 Ammonia Dimer 1A'Cs
526 N2H7+ ammonia ammonium dimer   
527 LiO lithium oxide 2ΣC∞v
528 LiO- lithium oxide anion 1ΣC∞v
529 LiO- lithium oxide anion 3ΣC∞v
530 LiO+ lithium oxide cation 3ΣC∞v
531 LiO+ lithium oxide cation 1ΣC∞v
532 LiS Lithium monosulfide 2ΠC∞v
533 LiS+ Lithium sulfide cation 3ΣC∞v
534 NaO sodium monoxide 2ΣC∞v
535 NaO- sodium oxide anion 1ΣC∞v
536 NaO+ sodium oxide cation 3ΣC∞v
537 KO Potassium monoxide 2ΣC∞v
538 KO+ Potassium monoxide cation 3ΣC∞v
539 NaS Sodium sulfide 2ΠC∞v
540 CuO Copper Monoxide 2ΠC∞v
541 LiSe Lithium monoselenide   
542 BeO beryllium oxide 1ΣC∞v
543 BeO- Beryllium monoxide anion 2ΣC∞v
544 BeO+ Beryllium monoxide cation 2ΠC∞v
545 BeS beryllium sulfide 1ΣC∞v
546 MgO magnesium oxide 1Σ+C∞v
547 MgO- magnesium oxide anion 2ΣC∞v
548 MgO+ magnesium oxide cation 2ΠC∞v
549 CaO Calcium monoxide 1ΣC∞v
550 MgS magnesium sulfide 1ΣC∞v
551 MgS- magnesium sulfide anion 2ΣC∞v
552 MgS+ magnesium sulfide cation 2ΠC∞v
553 CaS Calcium sulfide 1ΣC∞v
554 ZnO zinc monoxide 1ΣC∞v
555 ZnS Zinc sulfide 1Σ+C∞v
556 BeS- Beryllium monosulfide anion 2ΣC∞v
557 BeS+ Beryllium monosulfide cation 2ΠC∞v
558 BO boron monoxide 2ΣC∞v
559 BO- boron monoxide anion 1ΣC∞v
560 AlO Aluminum monoxide 2ΣC∞v
561 AlO- Aluminum monoxide anion 1ΣC∞v
562 AlO+ aluminum monoxide cation 1ΣC∞v
563 BS boron sulfide 2ΣC∞v
564 BS- boron monosulfide anion 1ΣC∞v
565 BS+ boron monosulfide cation 1ΣC∞v
566 AlS Aluminum sulfide 2ΣC∞v
567 AlS- aluminum monosulfide anion 1ΣC∞v
568 AlS+ aluminum monosulfide cation 1ΣC∞v
569 ScO Scandium monoxide 2ΣC∞v
570 GaO Gallium monoxide 2ΣC∞v
571 GaS Gallium monosulfide   
572 BO+ boron monoxide cation 1ΣC∞v
573 CO Carbon monoxide 1ΣC∞v
574 CO Carbon monoxide 3ΠC∞v
575 CO- carbon monoxide anion 2ΠC∞v
576 CO+ carbon monoxide cation 2ΣC∞v
577 CS carbon monosulfide 1ΣC∞v
578 CS- carbon monosulfide anion 2ΠC∞v
579 CS+ carbon monosulfide cation 2ΣC∞v
580 SiO Silicon monoxide 1ΣC∞v
581 SiO- silicon monoxide anion 2ΠC∞v
582 SiO+ silicon monoxide cation 2ΣC∞v
583 SiS silicon monosulfide 1ΣC∞v
584 SiS- silicon monosulfide anion 2ΠC∞v
585 SiS+ silicon monosulfide cation 2ΣC∞v
586 TiO Titanium monoxide 3ΔC∞v
587 CSe Carbon monoselenide 1ΣC∞v
588 CSe- Carbon monoselenide anion 2ΠC∞v
589 CSe+ Carbon monoselenide cation 2ΣC∞v
590 GeO Germanium monoxide 1ΣC∞v
591 GeO+ Germanium monoxide cation 2ΣC∞v
592 GeS Germanium monosulfide 1ΣC∞v
593 SiSe Silicon Monoselenide   
594 SiSe+ Silicon Monoselenide cation   
595 GeSe Germanium monoselenide   
596 NO Nitric oxide 2ΠC∞v
597 NO- nitric oxide anion 3ΣC∞v
598 NO- nitric oxide anion 1ΔC∞v
599 NO+ nitric oxide cation 1ΣC∞v
600 NS Mononitrogen monosulfide 2ΠC∞v
601 NS- nitrogen sulfide anion 3ΣC∞v
602 NS- nitrogen sulfide anion 1ΣC∞v
603 NS+ nitrogen sulfide cation 1ΣC∞v
604 PO Phosphorus monoxide 2ΠC∞v
605 PO- phosphorus monoxide anion 3ΣC∞v
606 PO+ phosphorus monoxide cation 1ΣC∞v
607 PS phosphorus sulfide 2ΣC∞v
608 PS- phosphorus monosulfide anion 3ΣC∞v
609 PS- phosphorus monosulfide anion 1ΣC∞v
610 PS+ phosphorus monosulfide cation 1ΣC∞v
611 VO Vanadium monoxide 4Σ- 
612 AsO Arsenic monoxide 2ΠC∞v
613 NSe Nitrogen monoselenide 2ΠC∞v
614 AsS Arsenic monosulfide 2ΠC∞v
615 PSe Phosphorus monoselenide 2ΠC∞v
616 AsSe Arsenic monoselenide 2ΠC∞v
617 O2 Oxygen diatomic 3ΣgD∞h
618 O2 Oxygen diatomic 1ΔgD∞h
619 O2- oxygen diatomic anion 2ΠD∞h
620 O2-- dioxygen dianion   
621 O2+ diatomic oxygen cation 2ΠgD∞h
622 SO Sulfur monoxide 3ΣC∞v
623 SO Sulfur monoxide 1ΣC∞v
624 SO- sulfur monoxide anion 2ΠC∞v
625 SO+ sulfur monoxide cation 2ΠC∞v
626 S2 Sulfur diatomic 3ΣgD∞h
627 S2 Sulfur diatomic 1ΣD∞h
628 S2- sulfur diatomic anion 2ΠD∞h
629 S2+ sulfur diatomic cation 2ΠD∞h
630 SeO Selenium monoxide 3ΣC∞v
631 SeO Selenium monoxide 1?C∞v
632 SeO- selenium monoxide anion 2ΠC∞v
633 SeO+ selenium monoxide cation 2ΠC∞v
634 SeS Selenium monosulfide 3ΣC∞v
635 SeS- selenium monosulfide anion 2ΠC∞v
636 SeS+ selenium monosulfide cation 2ΠC∞v
637 Se2 Selenium diatomic 3ΣgD∞h
638 Se2 Selenium diatomic 1Σg+D∞h
639 Se2- selenium diatomic anion 2ΠD∞h
640 Se2+ selenium diatomic cation 2ΠgD∞h
641 LiOH lithium hydroxide 1ΣC∞v
642 NaOH sodium hydroxide 1ΣC∞v
643 KOH Potassium hydroxide 1ΣC∞v
644 BeOH beryllium monohydroxide 2A'Cs
645 BeOH beryllium monohydroxide 2ΣC∞v
646 MgOH magnesium hydroxide 2A'Cs
647 CaOH Calcium monohydroxide 2Σ+C∞v
648 HBO Boron hydride oxide 1ΣC∞v
649 HBS hydrogen boron sulfide 1ΣC∞v
650 COH Hydroxymethylidyne   
651 COH+ Carbon Monoxide, protonated 1ΣC∞v
652 HCO Formyl radical 2A'Cs
653 HCO- formyl anion 1A'Cs
654 HCO+ Formyl cation 1ΣC∞v
655 HCS Thioformyl radical 2A'Cs
656 HCS- Thioformyl anion 1A'Cs
657 HCS- Thioformyl anion 3A"Cs
658 HCS+ Thioformyl cation 1ΣC∞v
659 HNO Nitrosyl hydride 1A'Cs
660 HNO- Nitrosyl hydride anion 2A"Cs
661 HNO+ Nitrosyl hydride cation 2A'Cs
662 NOH Hydroxyimidogen 3A"Cs
663 NOH+ O-protonated nitric oxide 2A'Cs
664 HNS Sulfur imide 1A'Cs
665 HO2 Hydroperoxy radical 2A"Cs
666 HO2- Hydroperoxy anion 1A'Cs
667 HO2+ Hydroperoxy cation 3A"Cs
668 HO2+ Hydroperoxy cation 1A'Cs
669 HSO+ Sulfur Monoxide, S-protonated   
670 SOH Sulfur Hydroxide   
671 SOH+ Sulfur Monoxide, protonated   
672 HS2 Thiosulfeno radical 2A"Cs
673 H2CO Formaldehyde 1A1C2v
674 H2CO- formaldehyde anion 2A'Cs
675 H2CO- formaldehyde anion   
676 H2CO+ formaldehyde cation 2B2C2v
677 HOCH hydroxycarbene 1A'CS trans
678 HOCH hydroxycarbene 1A'CS cis
679 H2CS Thioformaldehyde 1A1C2v
680 H2CS- thioformaldehyde anion   
681 H2CS- thioformaldehyde anion   
682 H2CS+ thioformaldehyde cation 2B2C2v
683 H2CSe Selenoformaldehyde   
684 H2NO nitroxide 2B1C2v
685 H2NO nitroxide 2A'Cs
686 H2O2 Hydrogen peroxide 1AC2
687 H2O2 Hydrogen peroxide 1AgC2h
688 H2O2+ Hydrogen peroxide cation 2BgC2h
689 H2O2+ Hydrogen peroxide cation 2A1C2v
690 H2OO water oxide   
691 HOSH hydrogen thioperoxide   
692 H2S2 Disulfane 1AC2
693 H2S2+ hydrogen disulfide cation 2BgC2h
694 H2Se2 hydrogen diselenide   
695 CH2OH Hydroxymethyl radical 2AC1
696 CH2OH+ hydroxymethyl cation 1A'Cs
697 CH3O Methoxy radical 2A'C1
698 CH3O- methoxy anion 1A1C3v
699 CH3O+ Methoxy cation 3A1C3v
700 CH3S thiomethoxy 2A'C3v
701 H2CSH+ Thioformaldehyde, protonated 1A'Cs
702 NH2OH hydroxylamine 1A'Cs
703 NH2OH+ Hydroxylamine cation   
704 NH3O Ammonia Oxide 1A1C3v
705 H2POH Phosphinous acid 1A1'CS trans
706 H2POH Phosphinous acid 1A1'CS cis
707 H3PO Phosphine oxide 1A1C3v
708 NH2SH Thiohydroxylamine   
709 NH2SH Thiohydroxylamine   
710 NH3S sulfidoazane   
711 H3O2+ hydrogen peroxide, protonated 1A'Cs
712 CH3OH Methyl alcohol 1A'Cs
713 CH3OH- Methyl alcohol anion 2A'Cs
714 CH3OH- Methyl alcohol anion 2A'CS eclipsed
715 CH3OH+ Methyl alcohol cation 2A"Cs
716 CH3OH+ Methyl alcohol cation 2AC1
717 CH3SH Methanethiol 1A'Cs
718 CH3SH+ Methanethiol cation 2A"Cs
719 SiH3OH silanol   
720 CH3SeH Methane selenol 1A'Cs
721 NH2OH2+ protonated hydroxylamine   
722 NH3OH+ N-protonated hydroxylamine   
723 H2OH2O water dimer 1A'Cs
724 CH3OH2+ Methanol, protonated 1A'Cs
725 CH3SH2+ protonated methylsulfide 1A'Cs
726 H2ONH3 Water Ammonia Dimer 1A'C1
727 H5O2+ Dihydroxonium ion 1AC2
728 LiF lithium fluoride 1ΣC∞v
729 LiCl lithium chloride 1ΣC∞v
730 LiCl- lithium chloride anion 2ΣC∞v
731 LiCl+ lithium chloride cation 2ΠC∞v
732 NaF sodium fluoride 1ΣC∞v
733 NaF- sodium fluoride anion 2ΣC∞v
734 NaF+ sodium fluoride cation 2ΣC∞v
735 KF Potassium Fluoride 1ΣC∞v
736 NaCl Sodium Chloride 1ΣC∞v
737 NaCl- sodium chloride anion 2ΣC∞v
738 NaCl+ sodium chloride cation 2ΠC∞v
739 KCl Potassium Chloride 1ΣC∞v
740 CuF Copper monofluoride 1ΣC∞v
741 LiBr Lithium Bromide 1ΣC∞v
742 LiBr- lithium bromide anion 2ΣC∞v
743 LiBr+ lithium bromide cation 2ΠC∞v
744 CuCl Copper monochloride 1ΣC∞v
745 NaBr Sodium Bromide 1ΣC∞v
746 NaBr- sodium bromide anion 2ΣC∞v
747 NaBr+ sodium bromide cation 2ΠC∞v
748 KBr Potassium Bromide 1ΣC∞v
749 LiF- lithium fluoride anion 2ΣC∞v
750 LiF+ lithium fluoride cation 2ΠC∞v
751 BeF Beryllium monofluoride 2ΣC∞v
752 BeF- Beryllium monofluoride anion 1ΣC∞v
753 BeF+ Beryllium monofluoride cation 1ΣC∞v
754 BeCl beryllium monochloride 2ΣC∞v
755 MgF Magnesium monofluoride 2ΣC∞v
756 MgF- magnesium fluoride anion 1ΣC∞v
757 MgF+ magnesium fluoride cation 1ΣC∞v
758 CaF Calcium monofluoride 2ΣC∞v
759 MgCl magnesium monochloride 2ΣC∞v
760 MgCl- magnesium monochloride anion 1ΣC∞v
761 MgCl+ magnesium monochloride cation 1ΣC∞v
762 CaCl calcium monochloride 2ΣC∞v
763 TiCl Titanium Monochloride 4ΣC∞v
764 ZnF Zinc monofluoride 2ΣC∞v
765 ZnF- Zinc monofluoride anion 1ΣC∞v
766 ZnCl Zinc monochloride 2ΣC∞v
767 CaBr Calcium monobromide   
768 BeCl- beryllium monochloride anion 1ΣC∞v
769 BeCl+ beryllium monochloride cation 1ΣC∞v
770 BF Boron monofluoride 1ΣC∞v
771 BF- Boron monofluoride anion 2ΠC∞v
772 BF+ Boron monofluoride cation 2ΣC∞v
773 AlF Aluminum monofluoride 1Σ+C∞v
774 AlF- Aluminum monofluoride anion 2ΠC∞v
775 AlF+ Aluminum monofluoride cation 2ΣC∞v
776 BCl boron monochloride 1ΣC∞v
777 BCl- boron monochloride anion 2ΠC∞v
778 BCl+ boron monochloride cation 2ΣC∞v
779 AlCl Aluminum monochloride 1ΣC∞v
780 AlCl- aluminum monochloride anion 2ΠC∞v
781 AlCl+ aluminum monochloride cation 2ΣC∞v
782 ScF Scandium monofluoride 1ΣC∞v
783 GaF Gallium monofluoride 1ΣC∞v
784 GaF+ Gallium monofluoride cation 2ΣC∞v
785 AlBr Aluminum monobromide   
786 GaCl Gallium monochloride 1ΣGC∞v
787 GaCl+ Gallium monochloride cation 2ΣC∞v
788 GaBr Gallium monobromide   
789 CF Fluoromethylidyne 2ΠC∞v
790 CF- carbon monofluoride anion 3ΣC∞v
791 CF- carbon monofluoride anion 1ΣC∞v
792 CF+ carbon monofluoride cation 1ΣC∞v
793 CCl carbon monochloride 2ΠC∞v
794 CCl- carbon monochloride anion 3ΣC∞v
795 CCl+ carbon monochloride cation 1ΣC∞v
796 SiF silicon monofluoride 2ΠC∞v
797 SiF- silicon monofluoride anion 3ΣC∞v
798 SiF- silicon monofluoride anion 1ΣC∞v
799 SiF+ silicon monofluoride cation 1ΣC∞v
800 SiCl Clorosilylidyne 2ΠC∞v
801 SiCl- silicon monochloride anion 3ΣC∞v
802 SiCl+ silicon monochloride cation 1ΣC∞v
803 CBr Carbon monobromide 2ΠC∞v
804 GeF Germanium monofluoride 2ΠC∞v
805 GeF+ Germanium monofluoride cation 1ΣC∞v
806 GeCl Germanium monochloride 2ΠC∞v
807 GeCl+ Germanium monochloride cation   
808 SiBr Silicon monobromide 2ΠC∞v
809 SiBr+ Silicon monobromide cation   
810 NF nitrogen fluoride 3ΣC∞v
811 NF nitrogen fluoride 1ΣC∞v
812 NF- nitrogen monofluorine anion 2ΠC∞v
813 NF+ nitrogen monofluoirde cation 2ΠC∞v
814 NCl nitrogen monochloride 3ΣC∞v
815 NCl nitrogen monochloride 1ΣC∞v
816 NCl- nitrogen monochloride anion 2ΠC∞v
817 NCl+ nitrogen monochloride cation 2ΠC∞v
818 PF phosphorus monofluoride 3ΣC∞v
819 PF phosphorus monofluoride 1ΔC∞v
820 PF- phosphorus monofluoride anion 2ΠC∞v
821 PF+ phosphorus monofluoride cation 2ΠC∞v
822 PCl phosphorus chloride 3ΣC∞v
823 PCl phosphorus chloride 1ΣC∞v
824 PCl- phosphorus monochloride anion 2ΠC∞v
825 PCl+ phosphorus monochloride cation 2ΠC∞v
826 AsF Arsenic monofluoride 3ΣC∞v
827 AsF Arsenic monofluoride 1ΔC∞v
828 AsCl Arsenic monochloride 3ΣC∞v
829 PBr Phosphorus monobromide   
830 FO Oxygen monofluoride 2ΠC∞v
831 FO- flourine oxide anion 1ΣC∞v
832 FO+ fluorine monoxide cation 3ΣC∞v
833 ClO Monochlorine monoxide 2ΠC∞v
834 ClO- chlorine monoxide anion 1ΣC∞v
835 ClO+ chlorine monoxide cation 3ΣC∞v
836 ClO+ chlorine monoxide cation 1ΣC∞v
837 SF Monosulfur monofluoride 2ΠC∞v
838 SF- sulfur monofluoride anion 1ΣC∞v
839 SF+ sulfur monofluoride cation 3ΣC∞v
840 SF+ sulfur monofluoride cation 1ΣC∞v
841 SCl sulfur monochloride 2ΠC∞v
842 SCl- sulfur monochloride anion 1ΣC∞v
843 SCl+ sulfur monochloride cation 3ΣgC∞v
844 SCl+ sulfur monochloride cation 1ΣC∞v
845 BrO Bromine monoxide 2ΠC∞v
846 BrO+ Bromine monoxide cation   
847 SeF Selenium monofluoride 2ΠC∞v
848 SBr Sulfur monobromide radical   
849 SBr+ Sulfur monobromide cation   
850 SeCl Selenium monochloride 2ΠC∞v
851 SeBr Selenium monobromide   
852 BrCl Bromine monochloride 1ΣC∞v
853 F2 Fluorine diatomic 1ΣgD∞h
854 F2- flourine diatomic anion 2ΣuD∞h
855 F2+ flourine diatomic cation 2ΠgD∞h
856 ClF Chlorine monofluoride 1Σ+C∞v
857 ClF- clorine monofluoride anion 2ΣC∞v
858 ClF+ clorine monofluoride cation 2ΠC∞v
859 Cl2 Chlorine diatomic 1ΣgD∞h
860 Cl2- chlorine diatomic anion 2ΣuD∞h
861 Cl2+ chlorine diatomic cation 2ΠgD∞h
862 BrF Bromine monofluoride 1ΣC∞v
863 BrF- bromine fluoride anion 2ΣC∞v
864 BrF+ bromine fluoride cation 2ΠC∞v
865 BrCl- bromine chloride anion 2ΣC∞v
866 BrCl+ bromine chloride cation 2ΠC∞v
867 Br2 Bromine diatomic 1ΣgD∞h
868 Br2- bromine diatomic anion 2ΣuD∞h
869 Br2+ bromine diatomic cation 2ΠgD∞h
870 HCF Fluoromethylene 1A'Cs
871 HCF Fluoromethylene 3A"Cs
872 HCCl Chloromethylene 1A'Cs
873 HCCl Chloromethylene 3A"Cs
874 HSiF fluorosilylene   
875 HSiCl Chlorosilylene   
876 HSiBr monobromosilylene   
877 CHBr bromomethylene 1A'Cs
878 CHBr bromomethylene 3A"Cs
879 HOF Hypofluorous acid 1A'Cs
880 DOCl Hypochlorous acid-d 1A'Cs
881 HOCl hypochlorous acid 1A'Cs
882 HOCl+ hypochlorous acid cation   
883 HOBr Hypobromous acid 1A'Cs
884 F2H+ Fluorine, protonated 1A'Cs
885 FHF- Hydrogen difluoride anion 1ΣgD∞h
886 ClFH+ Chlorine fluoride, F-protonated   
887 FClH+ Chlorine fluoride, Cl-protonated   
888 Cl2H+ Chlorine, protonated 1A'Cs
889 CH2Br bromomethyl radical 2A'Cs
890 CH2Br bromomethyl radical   
891 CH2F fluoromethyl radical 2ACs
892 CH2F+ fluoromethyl cation   
893 CH2Cl+ chloromethyl cation   
894 CH2Cl chloromethyl radical 2A'Cs
895 CH2Cl chloromethyl radical 2B1C2v
896 NH2F monofluoroamine 1A'Cs
897 NH2Cl chloramine 1A'Cs
898 H2F2 Hydrogen fluoride dimer 1AgCs
899 CH3F+ methyl fluoride cation   
900 CH3F Methyl fluoride 1A1C3v
901 CD3Cl methyl chloride d3 1A1C3v
902 CH3Cl Methyl chloride 1A1C3v
903 CH3Cl+ Methyl chloride cation   
904 SiH3F monofluorosilane 1A1C3v
905 SiH3Cl chlorosilane 1A1C1
906 CH3Br methyl bromide 1A1C3v
907 GeH3F monofluorogermane   
908 GeH3Cl monochlorogermane   
909 SiH3Br bromosilane 1A1C3v
910 NH3Cl+ protonated monochloroammonia   
911 CH3ClH+ methyl chloride, protonated   
912 NH4Cl Ammonium chloride   
913 LiNe+ Lithium Neon cation   
914 Ne2 Neon diatomic 1ΣgD∞h
915 Ne2+ Neon diatomic cation 2ΣuD∞h
916 Ar2 Argon diatomic 1SgD∞h
917 Ar2+ Argon diatomic cation 2ΣuD∞h
918 Li3 Lithium trimer 2B2C2v
919 Li3+ Lithium trimer cation 1A1'D3h
920 C3 carbon trimer 1ΣgD∞h
921 C3 carbon trimer 1A1C2v
922 C3+ carbon trimer cation 2ΣuD∞h
923 SiC2 Silicon dicarbide   
924 C3H3 cyclopropenyl radical 2A'Cs
925 C3H3 Propargyl radical 2B1Cs
926 C3H3- Propargyl anion 1A'Cs
927 C3H3+ cyclopropenyl cation 1A1D3h
928 C3H3+ Propargyl cation 1A1C2v
929 C3H4 cyclopropene 1A1C2v
930 CH2CCH2 allene 1A1D2d
931 CH3CCH propyne 1A'C3v
932 C3H5 Allyl radical 2A2C2v
933 C3H5+ Allyl cation 1A1C2v
934 Zn(CH3)2 dimethyl zinc 1A1'D3h
935 C3H6 Cyclopropane 1A1'D3h
936 CH2CHCH3 Propene 1A'Cs
937 C3H7 n-Propyl radical 2A"C1
938 C3H7+ cyclopropane, protonated   
939 CH3CHCH3 Isopropyl radical 2AC2
940 CH3CHCH3+ Isopropyl cation 1AC2
941 C3H8 Propane 1A1C2v
942 SiH2(CH3)2 dimethylsilane 1A1C2v
943 Si3H8 trisilane   
944 LiCN lithium cyanide 1ΣC*V LiCN
945 LiCN lithium cyanide 1A'Cs
946 LiCN lithium cyanide 1ΣC*V LiNC
947 NaCN Sodium Cyanide 1ΣC∞v
948 NaCN Sodium Cyanide 1ACs
949 NaCN Sodium Cyanide 1ΣC∞v
950 KCN Potassium cyanide 1ΣC∞v
951 KCN Potassium cyanide 1ΣC∞v
952 KCN Potassium cyanide 1A'Cs
953 ZnCN Zinc monocyanide 2ΣC∞v
954 ZnNC Zinc isocyanide 2ΣC∞v
955 AlCN Aluminum monocyanide   
956 AlNC Aluminum isocyanide   
957 CN2 3H-Diazirin-3-ylidene 1A1C2v
958 CNN Diazocarbene   
959 NCN Cyanoimidogen 3ΣgD∞h
960 NCN Cyanoimidogen 1ΣgD∞h
961 N3 azide radical 2ΠgD∞h
962 N3- azide anion 1ΣGD∞h
963 N3+ azide cation 3ΣgD∞h
964 N3+ azide cation 3ΣC∞v
965 HCCN cyanomethylene 3A"Cs
966 HCCN cyanomethylene 3ΣC∞v
967 HCCN cyanomethylene   
968 HN3 hydrogen azide 1A'Cs
969 HN3+ Hydrazoic acid cation   
970 HNCNH diiminomethane 1AC2
971 CH2N2 diazirine 1A1C2v
972 CH2NN diazomethane 1A1C2v
973 NH2CN cyanamide 1A'Cs
974 NH2CN cyanamide 1A1C2v
975 HNNNH+ 1,2-Triazadienium   
976 NH2NN+ hydrazoic acid, protonated   
977 CH3CN Acetonitrile 1A1C3v
978 CH3CN- acetonitrile anion 2EC3v
979 CH3CN- acetonitrile anion 2A'Cs
980 CH3CN+ Acetonitrile cation 2EC3v
981 CH3CN+ Acetonitrile cation 2A"Cs
982 CH3NC methyl isocyanide 1A1C3v
983 CHNCH2 2H-Azirine   
984 CHNHCH 1H-Azirine   
985 H2CCNH Ethenimine   
986 H2CNCH methyleneaminomethylene   
987 HCCNH2 Ethynamine   
988 HCNCH2+ 2H-Azirine cation   
989 HNCNH2+ diiminomethane, protonated 1A'Cs
990 NCNH3+ Cyanamide, protonated 1A1C3v
991 NH2CNH+ cyanamide, cn protonated   
992 NH3CN+ cyanamide, amine protonated   
993 CH2CHNH vinylazine 2A"CS cis
994 CH2CHNH vinylazine 2A"CS trans
995 NHCHNH2 aminomethanimine 1AC1
996 C2H5N Aziridine 1A'C1
997 CH2CHNH2 aminoethene 1AC1
998 CH2NCH3 N-methylmethanimine 1A'Cs
999 CH3CHNH ethanimine 1A'CS NH up
1000 CH3CHNH ethanimine 1A'CS NH down
1001 C2H5NH+ Protonated Aziridine 1A1C2v
1002 C2H6N+ aziridine, protonated 1A1C2v
1003 CH3CH2NH2 Ethylamine 1A'Cs
1004 CH3CH2NH2 Ethylamine   
1005 CH3NHCH3 Dimethylamine 1A'Cs
1006 CH3PHCH3 dimethylphosphine 1A'Cs
1007 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1008 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1009 Li2O dilithium oxide 1ΣgD∞h
1010 Li2O+ dilithium oxide cation 2ΠD∞h
1011 Li2S dilithium sulfide 1ΣGD∞h
1012 Li2S dilithium sulfide 1A1C2v
1013 Na2O disodium monoxide 1ΣgLinear
1014 Na2O disodium monoxide 1A1C2v
1015 Na2S Sodium sulfide   
1016 Na2S Sodium sulfide   
1017 LiO2 Lithium dioxide   
1018 NaO2 Sodium superoxide   
1019 CCO Dicarbon monoxide 3ΣC∞v
1020 CCO Dicarbon monoxide 1ΠC∞v
1021 CNO- fulminate 1ΣC∞v
1022 NCO isocyanato radical 2ΠC∞v
1023 NCO- cyanate 1ΣC∞v
1024 SCN thiocyanato radical 2ΠC∞v
1025 SCN- thiocyanide anion 1ΣC∞v
1026 BO2 Boron dioxide 2A'D∞h
1027 BO2- Boron dioxide anion 1ΣgD∞h
1028 BO2+ Boron dioxide cation 3ΣgD∞h
1029 BO2+ Boron dioxide cation 1ΠgD∞h
1030 N2O Nitrous oxide 1ΣC∞v
1031 N2O- Nitrous oxide anion 2A'Cs
1032 N2O+ Nitrous oxide cation 2ΠC∞v
1033 NNS Nitrogen sulfide 1ΣC∞v
1034 PPO Phosphorus oxide phosphide 1ΣC∞v
1035 CO2 Carbon dioxide 1ΣgD∞h
1036 CO2- Carbon dioxide anion 2A1C2v
1037 CO2- Carbon dioxide anion 2ΠuD∞h
1038 CO2+ Carbon dioxide cation 2ΠgD∞h
1039 CO2+ Carbon dioxide cation 2ΠC∞v
1040 OCS Carbonyl sulfide 1ΣC∞v
1041 OCS+ Carbonyl sulfide cation 2ΠC∞v
1042 SiO2 silicon dioxide 1ΣgD∞h
1043 CS2 Carbon disulfide 1ΣgD∞h
1044 CS2- Carbon disulfide anion 2A1C2v
1045 CS2+ Carbon disulfide cation 2ΠD∞h
1046 TiO2 Titanium dioxide 1A1C2v
1047 SiS2 Silicon disulfide 1ΣGD∞h
1048 GeO2 Germanium dioxide 1ΣgD∞h
1049 OCSe Carbonyl selenide 1ΣC∞v
1050 SCSe Carbon sulfide selenide   
1051 CSe2 Carbon diselenide 1A1D∞h
1052 NO2 Nitrogen dioxide 2A1C2v
1053 NO2- Nitrogen dioxide anion 1A1C2v
1054 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1055 NSO sulfinyl amidogen   
1056 PO2 Phosphorus dioxide 2A1C2v
1057 PO2- Phosphorus dioxide anion 1A1C2v
1058 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1059 SNO Nitrogen oxide sulfide   
1060 AsO2 Aresenic dioxide 2A1C2v
1061 O3 Ozone 1A1Cs
1062 O3- Ozone anion 2B1C2v
1063 O3+ Ozone cation 2A1C2v
1064 SO2 Sulfur dioxide 1A1C2v
1065 SO2- Sulfur dioxide anion 2B1C2v
1066 SO2+ Sulfur dioxide cation 2A1C2v
1067 SSO Disulfur monoxide 1A'Cs
1068 S3 Sulfur trimer 1A1C2v
1069 S3 Sulfur trimer   
1070 S3- Sulfur trimer anion 2B1C2v
1071 S3+ Sulfur trimer cation 2B2C2v
1072 SeO2 Selenium dioxide 1A1C2v
1073 SeO2+ Selenium dioxide cation 2A1C2v
1074 HCCO ketenyl radical 2ΠC∞v
1075 HCCO ketenyl radical 2A"Cs
1076 HCNO fulminic acid 1ΣC∞v
1077 HCNO fulminic acid 1A'Cs
1078 HNCO Isocyanic acid 1A'Cs
1079 HOCN cyanic acid 1A'Cs
1080 HNCS Isothiocyanic acid   
1081 HNCS Isothiocyanic acid   
1082 HSCN thiocyanic acid 1A'Cs
1083 HCO2- formate anion 1A1C2v
1084 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1085 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1086 HCOO formate neutral radical 2A'Cs
1087 HOCO Hydrocarboxyl radical 1A'cis
1088 HOCO Hydrocarboxyl radical 1A'trans
1089 HOCO+ Hydrocarboxyl cation 1A'Cs
1090 HNO2 Nitrous acid 1A'Cs
1091 HNO2+ nitrous acid cation 2A'Cs
1092 O3H+ protonated ozone 1A'Cs
1093 O3H+ protonated ozone   
1094 SO2H+ protonated sulfur dioxide 1A'Cs
1095 C2H2O Oxirene 1A1C2v
1096 CH2CO Ketene 1A1C2v
1097 CH2CO+ Ketene cation 2B1C2v
1098 HCCOH ethynol 1A'Cs
1099 CH2CS Thioketene   
1100 Be(OH)2 Beryllium hydroxide   
1101 Be(OH)2 Beryllium hydroxide   
1102 Be(OH)2 Beryllium hydroxide   
1103 Mg(OH)2 Magnesium dihydroxide 1AC2
1104 NH2NO Nitrosamide 1AC1
1105 CH2O2 Dioxirane 1A1C2v
1106 H2COO Dioxymethyl radical 2A'Cs
1107 H2COO+ dioxymethyl cation 2A'Cs
1108 HCOOH Formic acid 1A'Cs
1109 HCOOH Formic acid   
1110 H2O3 Hydrogen trioxide 1AC2
1111 HSSSH trisulfane 1AC2
1112 HSSSH trisulfane 1A'Cs
1113 NaOCH3 Sodium methoxide 1A1C3v
1114 CH2BOH hydroxy(methylene)borane 1A'Cs
1115 BH3CO Borane carbonyl 1A1C3v
1116 CH3BO Borane, methyloxo- 1A1C3v
1117 CH2CHO Vinyloxy radical 2A"Cs
1118 CH2COH+ ketene, protonated   
1119 CH3CO Acetyl radical 2A'Cs
1120 CH3CO- Acetyl anion 1A'Cs
1121 CH3CO+ acetyl cation 1A1C3v
1122 CH2NOH formaldoxime 1A'Cs
1123 CH3NO nitrosomethane 1A'Cs
1124 CHONH2 formamide 1A'Planar
1125 CHONH2 formamide 1ANon-Planar
1126 CNOH3 1,2-oxaziridine 1AC1
1127 HOCHNH hydroxymethylimine 1A'CS H all up
1128 HOCHNH hydroxymethylimine 1A'CS CH up
1129 CHSNH2 thioformamide   
1130 NHCHSH Methanimidothioic acid   
1131 CH2OOH CH2OOH radical 2AC1
1132 CH3OO methylperoxy radical 2A"Cs
1133 CH3OO- methylperoxy anion 1A'Cs
1134 CH3OO+ methylperoxy cation 1A'Cs
1135 C2H4O Ethylene oxide 1A1C2v
1136 C2H4O+ ethylene oxide cation   
1137 CH2CHOH ethenol 1A'Cs
1138 CH3CHO Acetaldehyde 1A'Cs
1139 CH3CHO+ acetaldehyde cation   
1140 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1141 C2H4S Thiirane 1A1C2v
1142 CH2CHSH Ethenethiol   
1143 CH3CHS Thioacetaldehyde 1A'C1
1144 NH2CHOH+ Formamide, O-protonated   
1145 CH3OOH Methyl peroxide 1AC1
1146 CH3SSH Hydrogen methyl disulfide   
1147 HSCH2SH Methanedithiol   
1148 H2OH2CO water formaldehyde dimer 1AC1
1149 C2H4OH+ ethylene oxide, protonated 1A'Cs
1150 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1151 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1152 CH3CH2O Ethoxy radical 2A'Cs
1153 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1154 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1155 CH3OCH2 methoxymethyl radical 2AC1
1156 NH2CH2OH aminomethanol   
1157 CH3CH2OH Ethanol 1A'Cs
1158 CH3OCH3 Dimethyl ether 1A1C2v
1159 CH3CH2SH ethanethiol 1A'Cs
1160 CH3CH2SH ethanethiol 1AC1
1161 CH3SCH3 Dimethyl sulfide 1A1C2v
1162 CH3SCH3+ dimethyl sulfide cation   
1163 CH3SeCH3 dimethylselenide 1A1C2v
1164 CH3OHH2O methanol water dimer 1A'C1
1165 H2OCH3OH water methanol dimer 1AC1
1166 CuF2 Copper difluoride 2ΠgD∞h
1167 ZnF2 Zinc difluoride 1ΣGD∞h
1168 CNF iso cyanogen fluoride 1ΣC∞v
1169 FCN Cyanogen fluoride 1ΣC∞v
1170 ClCN chlorocyanogen 1ΣC∞v
1171 BrCN Cyanogen bromide 1ΣC∞v
1172 FBO Boron monofluoride monoxide   
1173 BeF2 Beryllium fluoride 1ΣgD∞h
1174 MgF2 Magnesium fluoride 1ΣgD∞h
1175 BeCl2 Beryllium chloride 1ΣgD∞h
1176 MgCl2 Magnesium dichloride 1ΣgC2v
1177 CaCl2 Calcium Chloride 1ΣgD∞h
1178 ZnCl2 Zinc dichloride 1ΣGD∞h
1179 BeBr2 Beryllium bromide   
1180 CaBr2 Calcium dibromide   
1181 CaF2 Calcium difluoride 1ΣgC2v
1182 FCO Carbonyl fluoride 2A'Cs
1183 FCO+ Carbonyl fluoride cation 1ΣC∞v
1184 ClCO carbonyl monochloride 2A'Cs
1185 BF2 Boron difluoride radical 2A1C2v
1186 FNO Nitrosyl fluoride 1A'Cs
1187 ClNO Nitrosyl chloride 1A'Cs
1188 FNS Thionitrosyl fluoride 1A'Cs
1189 FSN Thiazyl fluoride 1A'Cs
1190 OPCl Phosphorus oxychloride   
1191 BrNO Nitrosyl bromide 1A'Cs
1192 CF2 Difluoromethylene 1A1D∞h
1193 CF2 Difluoromethylene 3B1C2v
1194 CF2- Difluoromethylene anion 2B1C2v
1195 CF2+ Difluoromethylene cation 2A1C2v
1196 CFCl chlorofluoromethylene 1A'Cs
1197 SiF2 Silicon difluoride 1A1C2v
1198 SiF2 Silicon difluoride 3B1C2v
1199 SiF2+ Silicon difluoride cation 2A1C2v
1200 CCl2 dichloromethylene 1A1C2v
1201 CCl2- dichloromethylene anion 2B1C2v
1202 CCl2+ dichloromethylene cation 2A1C2v
1203 SiCl2 Dichlorosilylene 1A1C2v
1204 GeCl2 Germanium dichloride 1A1C2v
1205 CBr2 dibromomethylene 1A1C2v
1206 CBr2 dibromomethylene 3B1C2v
1207 FOO Dioxygen monofluoride radical 2A"Cs
1208 FOO+ Fluorine dioxide cation   
1209 ClOO chloroperoxy radical 2A"Cs
1210 ClOO+ chloroperoxy cation 1A'Cs
1211 OClO Chlorine dioxide 2B1D∞h
1212 OClO- Chlorine dioxide anion 1A'Cs
1213 OClO+ Chlorine dioxide cation 1A1C2v
1214 ClSO Sulfur chloride oxide 2A"Cs
1215 ClS2 Sulfur chloride 2A"Cs
1216 BrOO Bromine dioxide   
1217 OBrO Bromine dioxide radical 2B1C2v
1218 NF2 Difluoroamino radical 2B1C2v
1219 NF2+ Difluoroamino cation 1A1C2v
1220 PF2 Phosphorus difluoride   
1221 PF2+ Phosphorus difluoride cation   
1222 FClO chlorosyl fluoride 1A'Cs
1223 F2O Difluorine monoxide 1A1C2v
1224 ClOF Chlorine hypofluorite 1A'Cs
1225 SF2 sulfur difluoride 1A1C2v
1226 SF2- sulfur difluoride anion 2A'Cs
1227 SF2- sulfur difluoride anion 2ΠD∞h
1228 SF2+ sulfur difluoride cation 2B1C2v
1229 Cl2O Dichlorine monoxide 1A1C2v
1230 SCl2 Sulfur dichloride 1A1C2v
1231 SeF2 Selenium difluoride   
1232 BrOCl Bromine hypochlorite 1A'Cs
1233 SeCl2 Selenium Dichloride   
1234 SBr2 Sulfur dibromide   
1235 SeBr2 Selenium dibromide   
1236 BrOBr Bromine oxide 1A1C2v
1237 F3- trifluoride anion 1ΣgD∞h
1238 F3- trifluoride anion 1ΣC∞v
1239 Cl3- trichloride anion 1ΣgD∞h
1240 Br3- tribromide anion   
1241 SFCl Sulfur chloride fluoride   
1242 HCCF Fluoroacetylene 1ΣC∞v
1243 HCCF+ fluoroacetylene cation 2ΠC∞v
1244 HCCCl Chloroacetylene 1ΣC∞v
1245 HCCBr bromoacetylene 1ΣC∞v
1246 HFCO formyl fluoride 1A'Cs
1247 HFCO+ formyl fluoride cation 2A'Cs
1248 COHCl Formyl chloride 1A'Cs
1249 COHBr Formyl bromide 1A'Cs
1250 BHF2 Difluoroborane 1A1C2v
1251 BHCl2 Borane, dichloro- 1A1C2v
1252 CHCl2 dichloromethyl radical 2B1C2v
1253 CHCl2 dichloromethyl radical 2A'Cs
1254 CHF2 difluoromethyl radical 2ACs
1255 CHF2+ difluoromethyl cation   
1256 CHFCl Chlorofluoromethyl radical   
1257 CHFCl+ Chlorofluoromethyl cation   
1258 CHCl2+ dichloromethyl cation   
1259 CHBr2 dibromomethyl radical   
1260 HOClO Chlorous acid 1AC1
1261 HOClO Chlorous acid 1A'Cs
1262 NHF2 difluoramine   
1263 NHCl2 dichloroamine   
1264 CH2F2 Methane, difluoro- 1A1C2v
1265 CH2FCl fluorochloromethane 1A'Cs
1266 SiH2F2 difluorosilane   
1267 CH2Cl2 Methylene chloride 1A1C2v
1268 CH2BrF Methane, bromofluoro- 1A'Cs
1269 CH2BrCl Methane, bromochloro- 1A'Cs
1270 CH2Br2 dibromomethane 1A1C2v
1271 SiH2Cl2 dichlorosilane 1A1C2v
1272 CH3MgBr Methyl Magnesium Bromide   
1273 CH2CHF Ethene, fluoro- 1A'Cs
1274 CH2CHF+ fluoroethene cation 2A"Cs
1275 C2H3Cl Ethene, chloro- 1A'Cs
1276 C2H3Br vinyl bromide 1A'Cs
1277 CH2FOH fluoromethanol   
1278 CH3OCl methyl hypochlorite 1A'Cs
1279 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1280 CHClCH3 1-chloroethyl radical 2AC1
1281 C2H5F fluoroethane 1A'Cs
1282 CH3CH2Cl Ethyl chloride 1A'Cs
1283 C2H5Br Ethyl bromide 1A'Cs
1284 B4H10 Tetraborane(10) 1A1C2v
1285 C4 Carbon tetramer 3ΣgD∞h
1286 C4 Carbon tetramer   
1287 C4+ Carbon tetramer cation 2ΠgD∞h
1288 C4H2 Diacetylene 1ΣgD∞h
1289 C4H2+ diacetlyene cation 2ΠgD∞h
1290 C4H2+ diacetlyene cation   
1291 C2H3CCH 1-Buten-3-yne 1A'C1
1292 C4H4 cyclobutadiene 1AgD2h
1293 C4H4 cyclobutadiene 1A1gD4h
1294 C4H4 Tetrahedrane   
1295 H2CCCCH2 Butatriene 1AgD2h
1296 C4H6 1-Methylcyclopropene 1AC1
1297 C4H6 Cyclobutene 1A1C2v
1298 C4H6 Methylenecyclopropane 1A1C2v
1299 CH2CCHCH3 1,2-Butadiene 1A'C1
1300 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1301 CH3CCCH3 2-Butyne 1A1'D3h
1302 CHCCH2CH3 1-Butyne 1A'Cs
1303 C4H8 methylcyclopropane 1A'Cs
1304 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1305 CH2CHCH2CH3 1-Butene 1AC1
1306 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1307 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1308 Al(CH3)3 trimethyl aluminum 1A'C3h
1309 C(CH3)3 Tert-butyl radical 2A"C3v
1310 CH2CH(CH3)2 Isobutyl radical 2A'C1
1311 CH3CHCH2CH3 2-Butyl radical 1AC1
1312 CH3CH(CH3)CH3 Isobutane 1A1C3v
1313 CH3CH2CH2CH3 Butane 1AgAnti
1314 CH3CH2CH2CH3 Butane 1AGauche
1315 SiH(CH3)3 trimethylsilane 1A1C3v
1316 Li3N trilithium nitride 1A'D3h
1317 Li3N trilithium nitride 1A1C3v
1318 C2N2 Cyanogen 1ΣgD∞h
1319 C2N2+ Cyanogen cation 2ΠgD∞h
1320 P4 Phosphorus tetramer 1A1Td
1321 As4 Arsenic tetramer 1A1Td
1322 HCCCN Cyanoacetylene 1ΣC∞v
1323 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1324 H2CNCN cyanamide, methylene   
1325 HNCCNH Ethenediimine   
1326 C3H3N acrylonitrile 1A'Cs
1327 C3H3N+ acrylonitrile cation 2A"Cs
1328 CH3N3 methyl azide 1A'Cs
1329 NH2CCNH2 Diaminoacetylene 1AC2
1330 NH2CH2CN Aminoacetonitrile 1A'Cs
1331 CH3NHN2+ methyl azide, protonated 1AC1
1332 C2H5CN ethyl cyanide 1A'Cs
1333 CH5N3 Guanidine 1AC1
1334 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1335 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1336 H2NCHCHNH2 diaminoethylene   
1337 CH6N3+ guanidinium 1A1'D3h
1338 CH6N3+ guanidinium 1A1D3
1339 C3H7N Cyclopropylamine 1A'C1
1340 CH7N3 triaminomethane   
1341 C4H8 cyclobutane 1A1D2d
1342 C2H8N2 Ethylenediamine 1AgC2h
1343 CH3NHNHCH3 dimethyl hydrazine 1AC2
1344 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1345 N(CH3)3 Trimethylamine 1A1C3v
1346 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1347 P(CH3)3 trimethylphosphine 1A1C3v
1348 N(SiH3)3 trisilylamine   
1349 As(CH3)3 trimethyl arsine 1A1C3v
1350 (CH3)3NH+ protonated trimethyl amine   
1351 C3H7NH3+ n-propylamine, protonated 1A'Cs
1352 K2O2 dipotassium dioxide   
1353 C3O Tricarbon monoxide 1ΣC∞v
1354 B2O2 Diboron dioxide 1ΣgD∞h
1355 ONNO NO dimer 1Agtrans C2H
1356 ONNO NO dimer 1A1cis C2V
1357 S2N2 Disulfur dinitride 1AGD2h
1358 CO3 Carbon trioxide 1A1C2v
1359 CO3-- carbonate 1A1'D3h
1360 CS3-- Carbonotrithioate   
1361 NO3 Nitrogen trioxide 2A1'all bonds equal
1362 NO3 Nitrogen trioxide 2B2one long, two short
1363 NO3- nitrate anion 1A1'D3h
1364 NO3+ nitrogen trioxide cation 1A1C2v
1365 NO3+ nitrogen trioxide cation 1A1'D3h
1366 SO3 Sulfur trioxide 1A1'D3h
1367 SO3- Sulfur trioxide anion 2A1pyramidal
1368 SO3- Sulfur trioxide anion 2A2"planar
1369 SO3-- Sulfate dianion   
1370 SO3+ Sulfur trioxide cation 2A2'D3h
1371 SeO3 selenium trioxide 1A1'D3h
1372 S4 Sulfur tetramer   
1373 S4 Sulfur tetramer   
1374 S4 Sulfur tetramer   
1375 HCO3- bicarbonate anion 1A'Cs
1376 HNO3 Nitric acid 1A'Cs
1377 HSO3 Hydroxysulfonyl radical 2AC1
1378 NH2NO2 nitramide 1A'Cs
1379 C3H2O Propadienal   
1380 C3H2O Propadienal   
1381 C2H2O2 Ethanedial 1AgC2h
1382 H2CO3 Carbonic acid 1A1C2v
1383 H2CO3 Carbonic acid   
1384 H2NO3+ Nitric Acid, Protonated 1A1C2v
1385 H2SO3 Sulfurous acid 1A'Cs
1386 C2H3NO Nitrosoethylene   
1387 CH3NCO methylisocyante   
1388 HOCH2CN cyanomethanol   
1389 CH3COO- acetate anion 1A'eclipsed
1390 CH3NO2 Methane, nitro- 1A'Cs
1391 CH3ONO Methyl nitrite 1A'C1
1392 NH2COOH Carbamic acid 1A'Cs
1393 NH2COOH Carbamic acid 1AC1
1394 H3BO3 Boric acid 1A'C3h
1395 H3AlO3 Aluminum hydroxide   
1396 H3CO3+ carbonic acid, protonated 1A'C3h
1397 C3H4O 2-Propyn-1-ol 1A'Cs
1398 C3H4O allenol 1A'Cs
1399 C3H4O Cyclopropanone 1A1C2v
1400 C3H4O Methylketene 1A'Cs
1401 CH2CHCHO Acrolein 1A'Cs
1402 CH2CHCHO Acrolein   
1403 NH2CONH2 Urea 1AC2
1404 NH2CONH2 Urea 1A'Cs
1405 NH2CONH2 Urea 1A1C2v
1406 NH2CONH2+ Urea cation 2A2C2
1407 NH2CSNH2 Thiourea 1AC2
1408 C2H4O2 1,3-dioxetane 1AgD2h
1409 CH3COOH Acetic acid 1A'Cs
1410 CH3OCHO methyl formate 1A'Cs
1411 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1412 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1413 NH3COOH+ protonated Carbamic acid 1A'Cs
1414 H2OHCOOH Water formic acid dimer 1 1AC1
1415 H2OHCOOH Water formic acid dimer 2 1AC1
1416 HCOOHH2O Formic acid water dimer 1AC1
1417 HOCH2OOH hydroxy methyl peroxide 1AC1
1418 CH3COCH2 Acetonyl radical 2A"Cs
1419 CH2C(OH)NH2 1-amino vinyl alchohol   
1420 CH3C(OH)=NH Ethaninidic acid   
1421 CH3CHNOH Acetaldoxime 1A'CS trans
1422 CH3CHNOH Acetaldoxime 1A'CS cis
1423 CH3CONH2 Acetamide 1A'C1
1424 HCONHCH3 N-methylformamide 1A'CS cis
1425 HCONHCH3 N-methylformamide 1A'CS trans
1426 CH3CSNH2 Ethanethioamide   
1427 CH5N2O+ urea, N-protonated 1A'Cs
1428 H2NCOHNH2+ urea, protonated 1A'Cs
1429 C2H5OO ethylperoxy radical 2A'Cs
1430 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1431 C3H5OH Cyclopropanol 1AC1
1432 C3H6O 2-Propen-1-ol 1AC1
1433 C3H6O Acetone enol 1A'Cs
1434 C3H6O Oxetane 1A1C2v
1435 C3H6O Oxetane 1A'Cs
1436 C3H6O Propylene oxide 1AC1
1437 CH3CH2CHO Propanal 1A'Cs
1438 CH3COCH3 Acetone 1A1C2v
1439 CH3COCH3 Acetone 3A"Cs
1440 C3H6S Thietane 1A'Cs
1441 C3H6S Thiirane, methyl- 1AC1
1442 CH3CSCH3 Thioacetone 1A1C2v
1443 C2H6O2 1,2-Ethanediol 1AgC2h
1444 CH3OOCH3 dimethylperoxide 1AgC2h
1445 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1446 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1447 CH3SSCH3 Disulfide, dimethyl 1AC2
1448 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1449 C3H7OH 1-Propanol 1A'Cs
1450 C3H7OH 1-Propanol   
1451 CH3CHOHCH3 Isopropyl alcohol 1AC1
1452 CH3OC2H5 Ethane, methoxy- 1A'Cs
1453 C3H7SH 1-Propanethiol 1A'Cs
1454 CH3CHSHCH3 2-Propanethiol 1A'Cs
1455 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1456 H2OCH3OCH3 water dimethylether dimer 1AC1
1457 Li2F2 Lithium fluoride dimer   
1458 Na2Cl2 Disodium dichloride 1AgC2h
1459 C2F2 difluoroacetylene 1ΣgD∞h
1460 C2Cl2 dichloroacetylene 1ΣgC2h
1461 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1462 FNO2 Nitryl fluoride 1A1C2v
1463 FONO Nitrosyl hypofluorite 1A'CS cis
1464 ClNO2 Nitryl chloride 1A1C2v
1465 ClONO chlorine nitrite 1A'CS cis
1466 BrONO Bromine nitrite 1A'CS cis
1467 N2F2 (Z)-Difluorodiazene 1A1C2v
1468 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1469 CF2O Carbonic difluoride 1A1C2v
1470 CF2O+ Carbonic difluoride cation   
1471 COFCl Carbonic chloride fluoride 1A'Cs
1472 CCl2O Phosgene 1A1C2v
1473 COBr2 Carbonic dibromide 1A1C2v
1474 BF3 Borane, trifluoro- 1A'D3h
1475 BF3- Borane, trifluoro- anion 2A1D3h
1476 BF3- Borane, trifluoro- anion 2A1C3v
1477 BF3+ boron trifluoride cation 2A2'D3h
1478 BF3+ boron trifluoride cation 2B2C2v
1479 BF3+ boron trifluoride cation   
1480 AlF3 Aluminum trifluoride 1A1'D3h
1481 BClF2 Chlorodifluoroborane   
1482 AlF2Cl Aluminum chloride difluoride 1A1C2v
1483 ScF3 Scandium trifluoride 1A1'D3h
1484 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1485 BCl3 Borane, trichloro- 1A1'D3h
1486 BCl3+ Boron Trichloride cation   
1487 GaF3 Gallium trifluoride 1A1'D3h
1488 AlCl3 Aluminum trichloride 1A1'D3h
1489 GaCl3 Gallium trichloride 1A1'D3h
1490 BBr3 Boron tribromide 1A1'D3h
1491 ClO3- chlorate anion 1A1C3v
1492 CF3 Trifluoromethyl radical 2A1C3v
1493 CF3- Trifluoromethyl anion 1A1C3v
1494 CF3+ Trifluoromethyl cation 1A1'D3h
1495 CF2Cl difluorochloromethyl radical   
1496 SiF3 Silicon trifluoride radical 2A1C3v
1497 SiF3+ Silicon trifluoride cation 1A1'D3h
1498 CFCl2 dichlorofluoromethyl radical   
1499 CCl3 Trichloromethyl radical 2A1C3
1500 CCl3- Trichloromethyl anion 1A1C3v
1501 CCl3+ Trichloromethyl cation 1A1'D3h
1502 SiCl3 trichlorosilyl radical 2A1C3v
1503 SiCl3+ trichlorosilyl cation 1A1'D3h
1504 CBr3 tribromomethyl radical   
1505 FOOF Perfluoroperoxide 1AC2
1506 ClO2F Chloryl fluoride 1A'Cs
1507 F2SO Thionyl Fluoride 1A'Cs
1508 ClOOCl Dichlorine dioxide 1AC2
1509 FSSF Difluorodisulfane 1AC2
1510 S2F2 Thio-thionyl fluoride 1A'Cs
1511 SOCl2 thionyl chloride 1A'Cs
1512 SSCl2 Thiothionyl chloride   
1513 SeOCl2 selenium oxychloride 1A'Cs
1514 NF3 Nitrogen trifluoride 1A1C3v
1515 NF3- Nitrogen trifluoride anion 2A1C3v
1516 NF3- Nitrogen trifluoride anion 2ACs
1517 NF3+ Nitrogen trifluoride cation 2A1C3v
1518 PF3 Phosphorus trifluoride 1A1C3v
1519 NCl3 nitrogen trichloride 1A1C3v
1520 AsF3 Arsenic trifluoride 1A1C3v
1521 PCl3 Phosphorus trichloride 1A1C3v
1522 AsCl3 Arsenous trichloride 1A1C3v
1523 NBr3 Nitrogen Tribromide 1A1C3v
1524 PBr3 Phosphorus tribromide 1A1C3v
1525 ClSSCl Disulfur dichloride 1AC2
1526 SF3 Sulfur trifluoride 2A'Cs
1527 ClF3 Chlorine trifluoride 1A1'D3h
1528 ClF3 Chlorine trifluoride 1A1C2v
1529 BrF3 Bromine trifluoride 1A1C2v
1530 HClO3 Chloric Acid 1A'Cs
1531 HClO3 Chloric Acid 1AC1
1532 CHF3 Methane, trifluoro- 1A1C3v
1533 CHF2Cl difluorochloromethane 1A'Cs
1534 SiHF3 trifluorosilane   
1535 CHFCl2 fluorodichloromethane 1A'Cs
1536 CDCl3 trichloromethane-d 1A1C3v
1537 CHCl3 Chloroform 1A1C3v
1538 CHBrF2 Methane, bromodifluoro- 1A'Cs
1539 SiHCl3 Trichlorosilane 1A1C3v
1540 CHFClBr fluorochlorobromomethane 1AC1
1541 CHBrCl2 Methane, bromodichloro- 1A'Cs
1542 CHBr2F dibromofluoromethane   
1543 CHClBr2 Methane, dibromochloro- 1A'Cs
1544 CHBr3 bromoform 1A1C3v
1545 NF3H+ protonated nitrogen trifluoride 1A1C3v
1546 AsF3H+ Arsenic trifluoride, protonated   
1547 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1548 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1549 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1550 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1551 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1552 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1553 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1554 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1555 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1556 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1557 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1558 CH3COF Acetyl fluoride 1A'NULL
1559 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1560 CH3COCl Acetyl Chloride 1A'Cs
1561 C2H4F2 1,2-difluoroethane 1AgC2H anti
1562 C2H4F2 1,2-difluoroethane 1AC2 gauche
1563 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1564 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1565 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1566 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1567 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1568 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1569 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1570 CH2BrCH2Cl 1-bromo-2-chloroethane   
1571 CH2BrCH2Cl 1-bromo-2-chloroethane   
1572 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1573 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1574 CH2CHCH2F Allyl Fluoride   
1575 CH2CHCH2F Allyl Fluoride   
1576 CH3CHCHF trans-1-Fluoro-1-propene   
1577 C3H5Cl 1-Propene, 3-chloro- 1AC1
1578 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1579 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1580 CH2FCH2OH 2-fluoroethanol   
1581 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1582 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1583 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1584 CH2FCH2CH3 1-Fluoropropane   
1585 CH3CHFCH3 2-Fluoropropane 1A'Cs
1586 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1587 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1588 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1589 CH3CH2CH2Br n-propyl bromide 1A'Cs
1590 CH3CHBrCH3 i-propyl bromide 1A'Cs
1591 B5H9 pentaborane9   
1592 C5H4 pentatetraene   
1593 C5H5 cyclopentadienyl radical 2E1"D5h
1594 C5H5 cyclopentadienyl radical 2B1C2v
1595 C5H5- cylopentadienyl anion 1A1'D5h
1596 C5H6 1,3-Cyclopentadiene 1A1C2v
1597 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1598 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1599 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1600 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1601 C5H6 Cyclopropylacetylene 1A'C1
1602 C5H6 Propellane 1A1D3h
1603 C5H7 1,3-pentadienyl radical 2B1C2v
1604 C5H7 cyclopentenyl radical 2A2C2v
1605 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1606 C5H8 1,2-Pentadiene 1A'C1
1607 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1608 C5H8 1,3-Pentadiene, (E)- 1A'C1
1609 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1610 C5H8 1,4-Pentadiene 1AC2
1611 C5H8 1-pentyne 1A'Cs
1612 C5H8 2,3-Pentadiene 1AC1
1613 C5H8 Bicyclo[1.1.1]pentane   
1614 C5H8 Cyclobutane, methylene- 1A'Cs
1615 C5H8 Cyclopentene 1A'Cs
1616 C5H8 Ethenylcyclopropane 1A'Cs
1617 C5H10 1-Butene, 2-methyl- 1AC1
1618 C5H10 2-Butene, 2-methyl- 1A'Cs
1619 C5H10 2-Pentene, (E)- 1A'Cs
1620 C5H10 2-Pentene, (Z)- 1AC1
1621 C5H10 Cyclopentane 1AC1
1622 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1623 CH2CHCH2CH2CH3 1-pentene 1AC1
1624 CH2CHCH2CH2CH3 1-pentene 1AC1
1625 C5H11 2-Methylbut-2-yl radical 1AC1
1626 C5H12 Butane, 2-methyl- 1AC1
1627 C5H12 Pentane 1A1C2v
1628 C5H12 Propane, 2,2-dimethyl- 1A1Td
1629 Si(CH3)4 tetramethylsilane 1A1Td
1630 N2O3 Dinitrogen trioxide 1A'Cs
1631 C3H2N2 Malononitrile 1A1Cs
1632 CH2N4 1H-Tetrazole 1A'Cs
1633 C3H3N2 imidazolyl radical 2B1C2v
1634 C3H3N2- imidizolyl anion 1A1C2v
1635 C4H4N pyrrolide radical 2A2C2v
1636 C4H4N- pyrrolide anion 1A1C2v
1637 C3H4N2 1H-Imidazole 1A'Cs
1638 C3H4N2 1H-Pyrazole 1A'Cs
1639 C3H4N2 2H-Imidazole 1A1C2v
1640 C3H4N2 4H-Imidazole 1A'Cs
1641 C4H5N (E)-2-Butenenitrile 1A'Cs
1642 C4H5N (Z)-2-Butenenitrile 1A'Cs
1643 C4H5N 2H-pyrrole 1A'Cs
1644 C4H5N 3H-pyrrole 1A'Cs
1645 C4H5N Cyclopropanecarbonitrile 1A'Cs
1646 C4H5N Pyrrole 1A1C2v
1647 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1648 C4H6N+ pyrrole, beta-protonated 1A'Cs
1649 C4H6N+ pyrrole, protonated 1A1C2v
1650 C3H6N2 3-Aminopropionitrile 1A'Cs
1651 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1652 CH3CH2CH2CN Butanenitrile 1A'Cs
1653 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1654 C5H8 Spiropentane 1A1D2d
1655 C4H9N Cyclobutylamine 1A'Cs
1656 C4H9N Pyrrolidine 1A'Cs
1657 C3H10N2 1,2-Diaminopropane 1AC1
1658 C(CH3)3NH2 2-Propanamine, 2-methyl- 1AC1
1659 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1660 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1661 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1662 NH(C2H5)2 diethylamine 1A'Cs
1663 NC4H12+ tetramethyl ammonium cation 1A1Td
1664 C3O2 Carbon suboxide 1ΣGD∞h
1665 C3O2+ Carbon suboxide cation 2ΠUD∞h
1666 B2O3 diboron trioxide   
1667 B2O3 diboron trioxide   
1668 MgCO3 Magnesium Carbonate 1A1C2v
1669 BeCO3 Beryllium Carbonate 1A1C2v
1670 CaCO3 Calcium Carbonate 1A1C2v
1671 ONONO Nitrosyl nitrite 1A1C2v
1672 PO4--- phosphate 1A1Td
1673 SO4-- sulfate 1A1Td
1674 HOONO2 peroxy nitric acid 1AC1
1675 C3H2O2 Propiolic acid 1A'Cs
1676 CHOCOOH oxo acetic acid 1A'Cs
1677 CHOOCHO diformyl ether   
1678 H2SO4 Sulfuric acid 1AC1
1679 H2SeO4 Selenic acid 1AC2
1680 C3H3NO Isoxazole 1A'Cs
1681 C3H3NO Oxazole 1A'Cs
1682 C3H3NS Thiazole   
1683 CH3C(O)OO acetyl peroxy radical 1A'Cs
1684 CH3NO3 Methyl nitrate 1A'Cs
1685 H3PO4 Phosphoric Acid 1AC3
1686 C4H4O Furan 1A1C2
1687 CH3COCCH 3-butyn-2-one 1A'Cs
1688 C4H4S Thiophene 1A1C2v
1689 C4H4Se selenophene   
1690 C3H4O2 β–Propiolactone 1A'Cs
1691 C3H4O2 2-Propenoic acid 1A'Cs
1692 C3H4O2 propanedial 1AC1
1693 C3H4O2 propenalol 1A'Cs
1694 C2H4O3 trioxolane124 1AC2
1695 HOCH2COOH Hydroxyacetic acid 1ACs
1696 CH2CHCONH2 Acrylamide 1ACs
1697 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1698 CH3OCH2CN Methoxyacetonitrile 1AC1
1699 CH5N3S Hydrazinecarbothioamide 1AC1
1700 H2NCH2COOH Glycine 1A'Cs
1701 CH3SO2NH2 methanesulfonamide 1A'Cs
1702 C4H6O cis-2-butenal 1ACs
1703 C4H6O Cyclobutanone 1A1C2v
1704 C4H6O Furan, 2,3-dihydro- 1AC1
1705 C4H6O Furan, 2,5-dihydro- 1A1Cs
1706 CH2CHOCHCH2 Vinyl ether 1A1C2v
1707 CHOCHCHCH3 2-Butenal 1A'Cs
1708 C4H6S Thiophene, 2,3-dihydro- 1AC1
1709 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1710 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1711 CH2CHSCHCH2 Divinyl sulfide   
1712 C2H6N2O Urea, methyl- 1AC1
1713 C3H6O2 1,3-Dioxolane 1AC2
1714 CH3COOCH3 methyl acetate 1A'Cs
1715 HCOOC2H5 Ethyl formate 1A'Cs
1716 C2H6O2S Dimethyl sulfone 1A1C2v
1717 CH3SSSCH3 dimethyl trisulfide 1AC2
1718 C3H7NO dimethylformamide 1A'Cs
1719 C3H7NO dimethylformamide 1AC1
1720 C3H7NO dimethylformamide 1A'CS methyls geared
1721 C3H7NO Propanamide 1A'C1
1722 C2H3OC2H5 Ethene, ethoxy- 1AC1
1723 C4H8O Cyclobutanol 1A'C1
1724 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1725 CH3COCH2CH3 2-Butanone 1A'Cs
1726 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1727 CHOCH2CH2CH3 Butanal 1A'Cs
1728 C4H8S Thiophene, tetrahydro- 1AC1
1729 C3H8O2 1,3-Propanediol 1A1C1
1730 C3H8O2 1,3-Propanediol 1AC1
1731 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1732 C3H8O2 Methane, dimethoxy- 1AC2
1733 C3H8O2 Methane, dimethoxy- 1A1C2v
1734 C3H8O2 Propylene glycol 1AC1
1735 C3H8S2 1,3-Propanedithiol 1A1C1
1736 C4H10O 1-Butanol 1A'Cs
1737 C4H10O 1-Propanol, 2-methyl- 1AC1
1738 C4H10O 2-Butanol, (.+/-.)- 1AC1
1739 C4H10O Ethanol, 1,1-dimethyl- 1A'Cs
1740 C4H10O Ethoxy ethane 1A1C2v
1741 C4H10O Methyl propyl ether 1AC1
1742 C4H10O Propane, 2-methoxy- 1A'Cs
1743 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1744 C2H5SC2H5 Diethyl sulfide 1A1C2v
1745 C4H9SH 1-Butanethiol   
1746 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1747 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1748 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1749 FNO3 Fluorine nitrate 1A'Cs
1750 ClONO2 Chlorine nitrate 1A'Cs
1751 BrONO2 Bromine nitrate 1A'Cs
1752 TiCl4 Titanium tetrachloride 1A1Td
1753 ClO4- perchlorate anion 1A1Td
1754 BF4- tetrafluoroboron anion 1A1Td
1755 ClFO3 Perchloryl fluoride 1A1Cs
1756 SO2F2 Sulfuryl fluoride 1A1C2v
1757 SO2Cl2 Sulfuryl chloride 1A1C2v
1758 F3NO Nitrogen trifluoride oxide 1A1C3v
1759 F3PO Phosphoryl fluoride 1A1C3v
1760 Cl3PO Phosphoryl chloride 1A1C3v
1761 CF4 Carbon tetrafluoride 1A1Td
1762 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1763 SiF4 Silicon tetrafluoride 1A1Td
1764 CF2Cl2 difluorodichloromethane 1A1C2v
1765 TiF4 Titanium tetrafluoride 1A1Td
1766 CFCl3 Trichloromonofluoromethane 1A1C3v
1767 CF3Br Bromotrifluoromethane 1A1C3v
1768 GeF4 Germanium tetrafluoride 1A1Td
1769 CCl4 Carbon tetrachloride 1A1Td
1770 SiCl4 Silane, tetrachloro- 1A1Td
1771 CBrCl2F bromodichlorofluoromethane   
1772 CBrCl3 Methane, bromotrichloro- 1A1C3v
1773 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1774 GeCl4 Germanium Tetrachloride 1A1Td
1775 CBr2ClF dibromochlorofluoromethane   
1776 CBr2Cl2 dibromodichloromethane 1A1C2v
1777 CFBr3 fluorotribromomethane 1A1C3v
1778 CBr3Cl tribromochloromethane 1A1C3v
1779 CBr4 Carbon tetrabromide 1A1Td
1780 SiBr4 Silicon tetrabromide 1A1Td
1781 GeBr4 Germanium tetrabromide   
1782 ClOF3 Chlorine trifluoride oxide 1A'Cs
1783 SF4 Sulfur tetrafluoride 1A1C2v
1784 SeF4 Selenium tetrafluoride   
1785 SCl4 Sulfur tetrachloride   
1786 C2HF3 Trifluoroethylene 1A'Cs
1787 C2HF3+ Trifluoroethylene cation 2A"Cs
1788 CHClCCl2 Trichloroethylene 1A'Cs
1789 CHBrCF2 1-Bromo-2,2-difluoroethylene 1A'Cs
1790 HClO4 perchloric acid 1ACs
1791 HSO3F Fluorosulfonic acid 1AC1
1792 CF3OH trifluoromethanol 1A'Cs
1793 CH2ClCCCl 1,3-dichloropropyne   
1794 CHCl2CCH 3,3-dichloropropyne   
1795 CHCl2CHO dichloroacetaldehyde 1AC1
1796 CHCl2CHO dichloroacetaldehyde   
1797 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1798 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1799 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1800 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1801 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1802 CH3CFCl2 1,1-Dichloro-1-fluoroethane 1A'Cs
1803 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1804 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1805 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1806 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1807 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1808 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1809 CH2FCH2CH2F 1,3-difluoropropane   
1810 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1811 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1812 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1813 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1814 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1815 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1816 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1817 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1818 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1819 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1820 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1821 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1822 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1823 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1824 C2H2N2O Furazan   
1825 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1826 NH3BF3 Amminetrifluoroboron 1A1C3v
1827 C6H2 hexatriyne 1ΣgD∞h
1828 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1829 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1830 C6H4 Benzyne 1A1C2v
1831 C6H5 phenyl 2A1C2v
1832 C6H6 Prismane   
1833 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1834 C6H6 2,4-Hexadiyne 1A1'D3h
1835 C6H6 Benzene 1A1gD6h
1836 C6H6 Benzvalene 1A1C2v
1837 C6H6 Dewar Benzene   
1838 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1839 C6H6 Trimethylenecycopropane 1A'D3h
1840 C6H7+ benzene, protonated 1A1C2v
1841 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1842 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1843 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1844 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1845 C6H8 1,4-Cyclohexadiene 1AgC2v
1846 C6H8 3-Methylenecyclopentene 1AC1
1847 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1848 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1849 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1850 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1851 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1852 C6H10 1,4-Hexadiene, (E)- 1AC1
1853 C6H10 1,4-Hexadiene, (Z)- 1AC1
1854 C6H10 1,5-Hexadiene 1AgC2
1855 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1856 C6H10 1-Hexyne 1A'Cs
1857 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1858 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1859 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1860 C6H10 2-Hexyne 1A'C1
1861 C6H10 3-Hexyne 1A1C2v
1862 C6H10 cyclohexene 1AC2
1863 C6H10 Cyclopentene, 1-methyl- 1AC1
1864 C6H10 Cyclopentene, 3-methyl- 1AC1
1865 C6H10 Cyclopentene, 4-methyl- 1AC1
1866 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1867 C6H12 (1R,2R)-1,2-dimethylcyclobutane 1ACs
1868 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1AgC2h
1869 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1870 C6H12 (E)-2-Hexene 1A'Cs
1871 C6H12 (E)-2-Hexene 1AC1
1872 C6H12 (E)-2-Hexene 1A'Cs
1873 C6H12 (E)-3-methylpent-2-ene 1AC1
1874 C6H12 (Z)-3-methylpent-2-ene 1AC1
1875 C6H12 (Z)-hex-2-ene 1AC1
1876 C6H12 (Z)-hex-2-ene 1AC1
1877 C6H12 2,3-dimethylbut-1-ene 1A'C2
1878 C6H12 3-methylenepentane 1AC1
1879 C6H12 cis-1,2-dimethylcyclobutane 1A'Cs
1880 C6H12 cis-1,3-dimethylcyclobutane 1A1C2v
1881 C6H12 Cyclohexane 1A1gChair
1882 C6H12 Cyclohexane 1Atwist boat
1883 C6H12 Cyclopentane, methyl- 1AC1
1884 C6H12 Ethylcyclobutane 1AC1
1885 C6H12 hex-1-ene 1A'Cs
1886 C6H14 Butane, 2,2-dimethyl- 1A'C1
1887 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1888 C6H14 Hexane 1AgC2h
1889 C6H14 Pentane, 2-methyl- 1AC1
1890 C6H14 Pentane, 3-methyl- 1A'Cs
1891 C4N2 2-Butynedinitrile 1ΣgD∞h
1892 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1893 C4H2N2 Fumaronitrile 1AgC2h
1894 C2H2N4 sym-tetrazine 1AgD2h
1895 C3H3N3 1,3,5-Triazine 1A1'D3h
1896 CH3N5 5-Aminotetrazole 1AC1
1897 C4H4N2 1,3-Diazine 1A1C2v
1898 C4H4N2 Pyrazine 1AgD2h
1899 C4H4N2 Pyridazine 1A1C2v
1900 C4H4N2 Succinonitrile 1AgC2h
1901 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1902 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1903 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1904 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1905 C5H5N Pyridine 1A1C2v
1906 B3N3H6 borazine 1A1'D3h
1907 C6H6 Fulvene 1A1C2v
1908 C5H6N+ Pyridinium 1A1C2v
1909 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1910 C5H7N (E)-2-Pentenenitrile 1A'Cs
1911 C5H7N (E)-3-Pentenenitrile 1AC1
1912 C5H7N (Z)-2-Pentenenitrile 1AC1
1913 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1914 C5H7N Cyclobutanecarbonitrile 1A'Cs
1915 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1916 C5H9N Butanenitrile, 2-methyl- 1AC1
1917 C5H9N Pentanenitrile 1A'Cs
1918 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1919 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1920 C5H11N Cyclopentanamine 1A'Cs
1921 C5H11N Piperidine 1A'NH equatorial
1922 C5H11N Piperidine 1A'NH axial
1923 C4H12N2 1,2-Butanediamine 1AC1
1924 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1925 C2O4-- oxalate anion 1AgD2h
1926 C2O4-- oxalate anion 1A1D2d
1927 MgSO4 Magnesium Sulfate 1A1C2v
1928 N2O4 Dinitrogen tetroxide 1AgD2d
1929 C3H2O3 vinylene carbonate   
1930 C2H2O4 Oxalic Acid 1AgC2h
1931 C2H3NO3 Oxamic acid 1A'H out
1932 C2H3NO3 Oxamic acid 1A'H in
1933 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1934 C2H4N2O2 Oxalamide 1AgC2h
1935 C2H4N2S2 Ethanedithioamide 1AGC2h
1936 C2H4CO3 Ethylene carbonate 1A1C2v
1937 C2H4CO3 Ethylene carbonate 1AC2
1938 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1939 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1940 C2H4O4 Formic acid dimer 1AGC2h
1941 C4H5NO 3-Methylisoxazole 1AC1
1942 C4H5NO Isoxazole, 5-methyl- 1AC1
1943 C4H5NS 4-Methylthiazole 1AC1
1944 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1945 C5H6O 2H-Pyran   
1946 C5H6O 2-methylfuran 1AC1
1947 C5H6O 2-methylfuran 1A'Cs
1948 C5H6O 3-Methylfuran 1A'Cs
1949 C5H6O Pentadienal   
1950 C5H6S Thiophene, 2-methyl- 1A'Cs
1951 C5H6S Thiophene, 3-methyl- 1A'Cs
1952 C4H6O2 γ–Butyrolactone 1AC1
1953 C4H6O2 2,3-Butanedione 1AgC2h
1954 C4H6O2 2,3-Butanedione 1AC2
1955 C4H6O2 2,3-Butanedione 1AgCi
1956 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1957 C4H6O2 Crotonic Acid 1A'Cs
1958 C4H6OS 2,3-dihydrothiophene-2-ol 1AC1
1959 C4H6OS 2,5-dihydrothiophene-3-ol 1AC1
1960 C4H6OS 4,5-dihydrothiophene-2-ol 1AC1
1961 C4H6OS 4,5-dihydrothiophene-3-ol 1AC1
1962 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1963 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1964 C4H6OS Vinyl sulfoxide 1A'Cs
1965 CH6N4S Carbonothioic dihydrazide 1AC2
1966 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1967 C2H6N2O2 Dimethylnitroamine 1AC1
1968 C3H6O3 1,3,5-Trioxane 1A1C1
1969 C3H6S3 1,3,5-Trithiane 1A1C3v
1970 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1971 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1972 C4H7NO 2-Pyrrolidinone 1AC1
1973 C4H7NO Ethoxyacetonitrile 1A'Cs
1974 C4H7NO Methacrylamide 1AC1
1975 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1976 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
1977 C3H7ONO Propyl nitrite 1A'Cs
1978 C3H7ONO Propyl nitrite 1AC1
1979 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1980 CH3CH(NH2)COOH Alanine 1AC1
1981 CH3NHCH2COOH Sarcosine 1AC1
1982 NH2CH2CH2COOH β–alanine 1AC1
1983 NH2COOC2H5 Urethane 1AC1
1984 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1985 C5H8O Cyclopentanone 1AC2
1986 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1987 C5H8O Methyl cyclopropyl ketone 1A'Cs
1988 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1989 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1990 NH2CONHC2H5 Urea, ethyl- 1AC1
1991 C4H8O2 1,3-Dioxane 1A'Cs
1992 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1993 C4H8O2 1,4-Dioxane 1AgC2h
1994 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1995 C4H8O2 Ethyl acetate 1A'Cs
1996 C4H8OS s-Ethyl thioacetate 1AC1
1997 C3H8O3 1,2,3-Propanetriol 1AC1
1998 C3H8O2S (Methylsulfonyl)ethane 1AC1
1999 C4H9NO Butanamide 1AC1
2000 C4H9NO Propanamide, 2-methyl- 1AC1
2001 C5H10O 2-Butanone, 3-methyl- 1AC1
2002 C5H10O 2H-Pyran, tetrahydro- 1A'C1
2003 C5H10O 2-methylbutyraldehyde 1AC1
2004 C5H10O 2-Pentanone 1A'Cs
2005 C5H10O 3-Pentanone 1A1C2v
2006 C5H10O Cyclopentanol 1AC1
2007 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2008 C5H10O Pentanal 1A'C1
2009 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2010 C5H10S 3-Ethylthio-1-propene 1A'C1
2011 C5H10S Cyclopentanethiol 1AC1
2012 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2013 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2014 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2015 C4H10O2 1,3-Butanediol 1AC1
2016 C4H10O2 1,4-Butanediol 1AgC2h
2017 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2018 C4H10OS Diethyl sulfoxide 1AC1
2019 C4H10S2 1,4-Butanedithiol 1AgC2h
2020 C4H11NO Diethylhydroxylamine 1A'Cs
2021 C5H12O 1-Butanol, 2-methyl- 1AC1
2022 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2023 C5H12O 1-Pentanol 1A'Cs
2024 C5H12O 2-Butanol, 3-methyl- 1AC1
2025 C5H12O 2-Pentanol 1AC1
2026 C5H12O 3-Pentanol 1AC1
2027 C5H12O Butane, 1-methoxy- 1A'Cs
2028 C5H12O Propane, 1-ethoxy- 1A'Cs
2029 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2030 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2031 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2032 C5H12S 1-Pentanethiol 1A'C1
2033 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2034 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2035 C5H12S Butane, 1-(methylthio)- 1A'Cs
2036 C5H12S Ethyl propyl sulfide 1A'Cs
2037 C5H12S Propane, 2-(ethylthio)- 1A'C1
2038 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2039 C4F2 difluorobutadiyne   
2040 ClCOClCO Oxalyl chloride 1AGC2h
2041 CF3CN Acetonitrile, trifluoro- 1A1C3v
2042 B2F4 Diboron tetrafluoride 1A1D2d
2043 B2Cl4 Diboron tetrachloride 1A1D2
2044 C2F4 Tetrafluoroethylene 1AgD2h
2045 C2ClF3 Ethene, chlorotrifluoro-   
2046 CF2CCl2 difluorodichloroethylene 1A1C2v
2047 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2048 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2049 C2Cl4 Tetrachloroethylene 1AgD2h
2050 C2Br4 tetrabromoethene   
2051 CF3OF Trifluoromethylhypofluorite 1A'Cs
2052 SiF5- silicon pentafluoride anion   
2053 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2054 PF5 Phosphorus pentafluoride 1A1'D3h
2055 AsF5 Arsenic pentafluoride 1A1'D3h
2056 PCl5 Phosphorus pentachloride 1A1'C4v
2057 SF5 Sulfur pentafluoride 2A1C4v
2058 SF5+ pentafluoro sulfur cation 1A1'D3h
2059 BrF5 bromine pentafluoride 1A1C4v
2060 ClF5 chlorinepentafluoride 1A1C4v
2061 CF3CHO trifluoroacetaldehyde 1A'Cs
2062 CCl3CHO trichloroacetaldehyde 1A'Cs
2063 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2064 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2065 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2066 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2067 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2068 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2069 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2070 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2071 C4H3ClO Furan, 2-chloro 1A'Cs
2072 C4H3ClO Furan,3-chloro 1A'Cs
2073 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2074 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2075 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2076 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2077 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2078 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2079 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2080 C5H11Cl Pentane, 1-chloro- 1A'Cs
2081 C4H8O2 Butanoic acid 1AC1
2082 C6H5CH2 benzyl radical 2B1Cs
2083 C7H7 cycloheptatrienyl radical 2A2C2v
2084 C7H7+ cycloheptatrienyl cation 1A1'D7h
2085 C6H5CH3 toluene 1A'Cs
2086 C7H8 Norbornadiene 1A1C2v
2087 C7H12 Norbornane 1A1C2v
2088 C7H16 2-methylhexane 1AC1
2089 C7H16 3-methylhexane 1AC1
2090 C7H16 3-methylhexane   
2091 C7H16 heptane 1A1C2v
2092 CH(CN)3 tricyanomethane   
2093 HN=C=C(CN)2 Dicyanoketenimine   
2094 C6H7N 2-Methylpyridine 1A'Cs
2095 C6H5NH2 aniline 1A'Cs
2096 N2O5 Dinitrogen pentoxide 1A'Cs
2097 N2O5 Dinitrogen pentoxide  C2
2098 C4H2O3 Maleic Anhydride 1A1C2v
2099 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2100 C5H4O2 furfural 1A'OCCO cis
2101 C5H4O2 furfural 1A'OCCO trans
2102 C6H5O phenoxy radical 2B1C2v
2103 C5H5NO 2(1H)-Pyridinone 1A'Cs
2104 C5H5NO 2(3H)-Pyridinone 1ACs
2105 C5H5NO 2(5H)-Pyridinone 1A'Cs
2106 C5H5NO 2-Pyridinol 1A'Cs
2107 C5H5NO 3(2H)-Pyridinone 1A'Cs
2108 C5H5NO 3(4H)-Pyridinone 1A'C1
2109 C5H5NO 3(6H)-Pyridinone 1A'Cs
2110 C5H5NO 3-Pyridinol 1A'Cs
2111 C5H5NO 4(1H)-Pryidinone 1A'Cs
2112 C5H5NO 4(3H)-Pryidinone 1A'Cs
2113 C5H5NO 4-Pyridinol 1A'Cs
2114 C6H5OH phenol 1A'Cs
2115 C6H6O 2,4-Cyclohexadienone 1ACs
2116 C6H6O 2,5-Cyclohexadienone 1A1C2v
2117 HO2CCHNH2CH2OH Serine 1AC1
2118 C5H8O2 Acetylacetone 1AC2
2119 C7H10 Norbornene   
2120 C6H10O cyclohexanone 1A'Cs
2121 C6H12O Oxepane   
2122 C3H7OC3H7 di-n-propyl ether 1A1C2v
2123 C3H7OC3H7 di-n-propyl ether 1AC2
2124 F2CCCF2 tetrafluoroallene   
2125 CF3COO- trifluoro acetate anion 1A'Cs
2126 CF3COF trifluoroacetyl fluoride 1A'Cs
2127 CF3COCl trifluoroacetyl chloride 1A'Cs
2128 PF6 Hexafluorophosphate neutral 2B2C2v
2129 PF6- Hexafluorophosphate ion 1A1GOh
2130 SF6 Sulfur Hexafluoride 1A1GOh
2131 SeF6 Selenium hexafluoride 1A1GOh
2132 SF5Cl sulfur chloropentafluoride 1A1C4v
2133 CF3CHF2 pentafluoroethane 1A'Cs
2134 CF3CHFCl 1,1,1,2-tetrafluorochloroethane 1AC1
2135 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane 1A'Cs
2136 C6H5F Fluorobenzene 1A1C2v
2137 C6H5Cl chlorobenzene 1A1C2v
2138 C6H5Br bromobenzene 1A1C2v
2139 C6H5CCH phenylacetylene 1A1C2v
2140 C8H6 benzocyclobutadiene 1A1C2v
2141 C8H6 Pentalene 1AgC2h
2142 C6H5CHCH2 Styrene 1A'Cs
2143 C8H8 cubane 1A1GOh
2144 C8H8 cyclooctatetraene 1A1D2d
2145 C6H5CH2CH3 Ethylbenzene 1A'Cs
2146 CH3C6H4CH3 meta-xylene 1A'Cs
2147 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2148 C8H14 Bicyclo[2.2.2]octane 1A1D3
2149 C8H16 cyclooctane 1A1D4d
2150 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2151 C8H18 Octane 1AGC2h
2152 C6H12N2 Triethylenediamine 1A1'D3h
2153 C6H12N2 Triethylenediamine 1A1D3
2154 S4N4 Tetrasulfur tetranitride   
2155 S8 Octasulfur 1A1D4d
2156 C6H4O2 parabenzoquinone 1AgD2h
2157 C4H4N2O2 Uracil 1A'Cs
2158 C6H5CHO benzaldehyde 1A'Cs
2159 C6H5OCH3 Anisole 1A'Cs
2160 C5H9NO2 Proline 1AC1
2161 C6H12O2 Hexanoic acid 1A1Cs
2162 C6H12O2 Hexanoic acid   
2163 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2164 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2165 CF3CF2Cl pentafluorochloroethane 1A'Cs
2166 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2167 CF3CFCl2 1,1-Dichlorotetrafluoroethane 1A'Cs
2168 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2169 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro-   
2170 C2F6 hexafluoroethane 1A1gD3d
2171 C2Cl6 hexachloroethane 1A1gD3d
2172 C6H4F2 orthodifluorobenzene 1A1C2v
2173 C6H4F2 1,4-difluorobenzene 1AgD2h
2174 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2175 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2176 C6H4Cl2 1,4-dichlorobenzene   
2177 C6H5NO nitrosobenzene 1A'Cs
2178 C9H8 Indene 1A'Cs
2179 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2180 C9H12 n-propyl benzene 1A'Cs
2181 C9H20 Nonane 1A1C2v
2182 C(CN)4 tetracyanomethane 1A1Td
2183 C5H4N4 purine 1ACs
2184 C8H7N Indole 1A'Cs
2185 C3H3N3O3 cyanuric acid 1A1'D3h
2186 C6H5NO2 Nitrobenzene 1A1C2v
2187 C6H5COOH benzoic acid 1A'Cs
2188 CH3COC6H5 acetophenone 1AC1
2189 CH3COC6H5 acetophenone 1A'Cs
2190 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2191 C3F6 hexafluoropropene   
2192 C8H18O 1-Octanol   
2193 C10H8 Azulene 1A1C2v
2194 C10H8 naphthalene 1AgD2h
2195 C10H10 bullvalene   
2196 C10H16 adamantane 1A1Td
2197 C6N4 Tetracyanoethylene 1AGD2h
2198 C6N4- tetracyanoethylene anion 2B2GD2h
2199 C10H22 Decane 1AGC2h
2200 C4F6 perfluorobutadiene 1AgC2h
2201 C4F6 perfluorobutadiene 1AC2
2202 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2203 C3F8 perfluoropropane 1A1C2v
2204 Fe(C5H5)2 ferrocene 1A1'D5h
2205 B12H12-- Dodecahydrododecaborate(2-)   
2206 C12H8 Acenaphthylene 1A1C2v
2207 C12H8 biphenylene 1AgD2h
2208 C12H10 biphenyl 1AD2
2209 C6H12O6 Inositol 1A1GD3d
2210 C6F6 hexafluorobenzene 1A1GD6h
2211 S2F10 disulphur decafluoride   
2212 C13H10 Fluorene   
2213 C14H10 Anthracene 1AgD2h
2214 C14H10 Phenanthrene 1A1C2v
2215 C14H14 Bibenzyl 1AC2
2216 C12H10N2 azobenzene 1AGC2h
2217 C6H5COC6H5 benzophenone 1AC2
2218 C16H10 Pyrene 1AgD2h
2219 C19H16 Triphenylmethane 1AC3
2220 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 BH2- boron dihydride anion bh2-  
4 Ti- Titanium atom anion ti-  
5 Ti+ Titanium atom cation ti+  
6 Sn Tin atom sn  
7 Sn+ Tin cation sn+  
8 SnH4 Stannane snh4  
9 Sb Antimony atom sb  
10 SbH Antimony monohydride sbh  
11 AsH2+ Arsenic dihydride cation ash2+  
12 SbH3 Stibine sbh3  
13 Cr Chromium atom cr  
14 Te Tellurium atom te  
15 Te+ Tellurium atom cation te+  
16 TeH Telluryl radical teh  
17 H2Te Hydrogen Telluride h2te  
18 Mn Manganese atom mn  
19 I Iodine atom iodine  
20 I- Iodine atom anion iodine-  
21 I+ Iodine atom cation iodine+  
22 HI Hydrogen iodide hi  
23 HI+ Hydrogen iodide cation hi+  
24 H2I+ Iodonium h2i+  
25 Fe Iron atom fe  
26 Xe Xenon atom xe  
27 XeH+ Xenon, protonated xeh+  
28 Co Cobalt atom cobalt  
29 Ni Nickel atom ni  
30 LiBH4 Lithium borohydride libh4  
31 Al2H6 dialane al2h6  
32 LiC Lithium Carbide lic  
33 C2H5- Ethyl anion c2h5-  
34 GaN Gallium mononitride gan  
35 TiN Titanium mononitride tin  
36 AsP Arsenic monophosphide asp  
37 SbN Antimony nitride sbn  
38 HCNH+ N-protonated HCN hcnh+  
39 TeO Tellurium monoxide teo  
40 Te2 Tellurium diatomic te2  
41 HNS- Sulfur imide anion hns-  
42 LiI Lithium Iodide lii  
43 NaI Sodium Iodide nai  
44 KI Potassium Iodide ki  
45 ZnF+ Zinc monofluoride cation znf+  
46 BBr Boron monobromide bbr  
47 AlI Aluminum monoiodide ali  
48 NBr nitrogen monobromide nbr  
49 SbF Antimony monofluoride sbf  
50 SbCl Antimony monochloride sbcl  
51 BrO- Bromine monoxide anion bro-  
52 IO Iodine monoxide io  
53 IF Iodine monofluoride if  
54 ICl Iodine monochloride icl  
55 IBr Iodine monobromide ibr  
56 I2 Iodine diatomic i2  
57 I2+ Iodine diatomic cation i2+  
58 HOBr+ Hypobromous acid cation hobr+  
59 HOI Hypoiodous acid hoi  
60 FHF Hydrogen difluoride fhf  
61 CD3F methylfluoride-d3 cd3f  
62 CH3I methyl iodide ch3i  
63 SiH3I Silyl Iodide sih3i  
64 CH3CHCH 1-propenyl radical ch3chch  
65 CuCN Copper cyanide cucn  
66 HCNN diazomethyl radical hcnn  
67 CH3CHN methylmethaniminyl radical ch3chn  
68 NH2BHNH2 diaminoborane nh2bhnh2  
69 NH2CH2NH2 diaminomethane nh2ch2nh2  
70 NH2CH2NH3+ diaminoethane, protonated pdam  
71 GeS2 Germanium disulfide ges2  
72 SCTe Carbon sulfide Telluride scte  
73 TeO2 Tellurium Dioxide teo2  
74 CS2H+ Carbon disulfide, protonated cs2h+  
75 HNNO nitrosoazane hnno  
76 H2CONH2+ protonated formamide h2conh2+  
77 NH3CHO+ Formamide, N-Protonated nh3cho+  
78 CH2(OH)2 methanediol ch2o2h2  
79 ICN Cyanogen iodide icn  
80 INO Nitrosyl iodide ino  
81 GeF2 Germanium difluoride gef2  
82 I3- triiodide i3-  
83 CH2FI fluoroiodomethane ch2fi  
84 CH2ClI chloroiodomethane ch2cli  
85 CH2BrI bromoiodomethane ch2bri  
86 CH2I2 Diiodomethane ch2i2  
87 C2H3I Vinyl iodide c2h3i  
88 CH3SiFH2 fluoromethylsilane ch3sifh2  
89 C2H5I Ethyl iodide c2h5i  
90 KrF2 Krypton difluoride krf2  
91 XeF2 Xenon difluoride xef2  
92 CH3CHCHCH2 methylallyl radical c4h7  
93 B(CH3)3 trimethylborane bme3  
94 C3H7N Azetidine azet  
95 Li2O2 dilithium dioxide li2o2  
96 TeO3 Tellurium trioxide teo3  
97 C2H2CO cyclopropenone c2h2co  
98 HCCCHO 2-propynal hcccho  
99 C2H2O2+ Ethanedial cation c2h2o2+  
100 H2CS3 thiocarbonic acid h2cs3  
101 CH3COCH3- acetone anion ch3coch3-  
102 CH3COHCH3+ acetone, protonated acetoneh+  
103 Na2F2 Sodium Fluoride Dimer na2f2  
104 Cl2CS Thiophosgene cl2cs  
105 AlBr3 Aluminum Bromide albr3  
106 ClO3 Chlorine trioxide clo3  
107 BrO3- Bromate anion bro3-  
108 SbF3 Antimony Trifluoride sbf3  
109 SbCl3 Antimony Trichloride sbcl3  
110 AsBr3 Arsenic tribromide asbr3  
111 NI3 Nitrogen triiodide ni3  
112 PI3 Phosphorus triiodide pi3  
113 IF3 iodone trifluoride if3  
114 CHF2I difluoroiodomethane chf2i  
115 CHFClI fluorochloroiodomethane chfcli  
116 CHCl2I dichloroiodomethane chcl2i  
117 CHI3 Iodoform chi3  
118 C2H2Br2 1,1-dibromoethene c2h2br2  
119 CH2FCHO Fluoroacetaldehyde ch2fcho  
120 CH2CFCH3 2-fluoropropene 2fpro  
121 C3H9O+ trimethyl oxonium cation c3h9o+  
122 CH3CCCH2CH3 2-Pentyne 2pentyne  
123 C2H3N3 1H-1,2,4-Triazole c288880  
124 CH2CHCH2CN Allylcyanide ch2chch2cn  
125 HSO4- bisulfate anion hso4-  
126 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
127 C4H4O+ Furan cation furan+  
128 C3H4O2 Methyl glyoxal megly  
129 HOCHCCHOH allenediol aldiol  
130 C2H4O3 1,2,3-trioxolane c2h4o3  
131 CH3CH2COOH Propanoic Acid propanoic  
132 C4H8O Furan, tetrahydro- thf  
133 C4H10O+ 1-Butanol cation butanol1+  
134 CCl4+ Carbon tetrachloride cation ccl4+  
135 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
136 CF3I trifluoroiodomethane cf3i  
137 CCl3I trichloroiodomethane ccl3i  
138 CFClBrI fluorochlorobromoiodomethane cfclbri  
139 CF2I2 difluorodiiodomethane cf2i2  
140 CCl2I2 dichlorodiiodomethane ccl2i2  
141 CBr3I tribromoiododmethane cbr3i  
142 CI4 tetraiodomethane ci4  
143 SiI4 silicon tetraiodide sii4  
144 CHClCCHCl 1,3-dichloroallene chclcchcl  
145 SiCl3CH3 methyltrichlorosilane sicl3ch3  
146 NH3BCl3 Amminetrichloroboron nh3bcl3  
147 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
148 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
149 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
150 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
151 C4H9F 1-fluorobutane butaf1  
152 CH3CHFCH2CH3 2-fluorobutane butaf2  
153 XeF4 Xenon tetrafluoride xef4  
154 C6H5- phenyl anion phenyl-  
155 C6H6 3,4-Dimethylenecyclobutene cb34m  
156 C6H6+ Benzene cation c6h6+  
157 C6H8 1,3-Cyclohexadiene cyhexadiene13  
158 C6H12 (E)-hex-3-ene e3hexene  
159 C6H12 (Z)-hex-3-ene z3hexene  
160 C6H12 2,3-dimethyl-but-2-ene tmeet  
161 C5H5N E-2,4-pentadienenitrile bdcn  
162 Li2CO3 Lithium Carbonate li2co3  
163 Na2CO3 Sodium Carbonate na2co3  
164 C4H4O2 2(5H)-Furanone furanone  
165 C5H12S 2-Butanethiol, 2-methyl- c1679090  
166 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
167 C2F4+ Tetrafluoroethylene cation c2f4+  
168 C2FCl3 fluorotrichloroethene c2fcl3  
169 SbCl5 Antimony pentachloride sbcl5  
170 IF5 pentafluoroiodine if5  
171 CHF2CHF2 1,1,2,2-tetrafluoroethane chf2chf2  
172 CF3COOH trifluoroacetic acid cf3cooh  
173 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
174 C7H8 cycloheptatriene cht  
175 C7H8 Quadricyclane qucy  
176 C7H14 cycloheptane c7h14  
177 C6H13N 2-Methylpiperidine pip2m  
178 C6H13N cyclohexanamine cham  
179 C6H15N triethylamine tea  
180 C6H5SH Benzenethiol phsh  
181 C4H8O2S Sulfolane sulfolane  
182 CH(C2H3)3 trivinyl methane tvm  
183 C6H12O hexanal c6h12o  
184 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
185 CCl3CHCl2 pentachloroethane ccl3chcl2  
186 C8H6 Calicene calicene  
187 CH3C6H4CH3 paraxylene pxylene  
188 C6H5CN phenyl cyanide phcn  
189 C4O4-- squarate dianion c4o4--  
190 C6H12O2 Methyl pivalate c598981  
191 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
192 IF7 Iodine heptafluoride if7  
193 C6H4F2 metadifluorobenzene mdfb  
194 C6H3F3 Benzene trifluoride 123 bzf3a  
195 Fe(CO)5 Iron pentacarbonyl ipc  
196 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
197 C12H10 Heptalene heptalene  
198 C18H12 Tetracene tetracene  
199 C24H12 Coronene coronene