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List of which calculations are completed at G4

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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 cation 2SKh
14 HeH+ Helium hydride cation 1ΣC∞v
15 He2+ helium diatomic cation 2ΣuD∞h
16 Li Lithium atom 2SKh
17 Li- Lithium atom anion 1SKh
18 Li+ Lithium atom cation 1SKh
19 Na Sodium atom 2SKh
20 Na- Sodium atom anion 1SKh
21 Na+ Sodium atom cation 1SKh
22 K Potassium atom 2SKh
23 K- Potassium atom anion 1SKh
24 K+ Potassium atom cation 1SKh
25 LiH Lithium Hydride 1ΣC∞v
26 LiH- lithium hydride anion 2ΣC∞v
27 LiH+ lithium hydride cation 2ΣC∞v
28 NaH sodium hydride 1ΣC∞v
29 NaH- sodium hydride anion 2ΣC∞v
30 NaH+ sodium hydride cation 2ΣC∞v
31 KH Potassium hydride 1ΣC∞v
32 Be Beryllium atom 1SKh
33 Be- Beryllium atom anion 2PKh
34 Be+ Beryllium atom cation 2SKh
35 Mg Magnesium atom 1SKh
36 Mg- Magnesium atom anion 2PKh
37 Mg+ Magnesium atom cation 2SKh
38 Ca Calcium atom 1SKh
39 Ca- Calcium atom anion 2DKh
40 Ca+ Calcium atom cation 2SKh
41 BeH beryllium monohydride 2ΣC∞v
42 BeH- berylium monohydride anion 1ΣC∞v
43 BeH+ beryllium monohydride cation 1ΣC∞v
44 MgH magnesium monohydride 2ΣC∞v
45 MgH- magnesium monohydride anion 1ΣC∞v
46 MgH+ magnesium monohydride cation 1ΣC∞v
47 CaH Calcium monohydride 2ΣC∞v
48 CaH+ Calcium monohydride cation 2ΣC∞v
49 BeH2 beryllium dihydride 1ΣgD∞h
50 BeH2+ Beryllium dihydride cation 2ΣC∞v
51 BeH2+ Beryllium dihydride cation 2ΣuD∞h
52 BeH2+ Beryllium dihydride cation   
53 MgH2 magnesium dihydride 1ΣgD∞h
54 CaH2 Calcium Hydride 1ΣgD∞h
55 B Boron atom 2PKh
56 B Boron atom 4PKh
57 B- Boron atom anion 3PKh
58 B+ Boron atom cation 1SKh
59 Al Aluminum atom 2PKh
60 Al- Aluminum atom anion 3PKh
61 Al- Aluminum atom anion 1DKh
62 Al+ Aluminum atom cation 1SKh
63 Ga Gallium atom 2P 
64 Ga- Gallium atom anion 3POh
65 Ga+ Gallium atom cation 1S 
66 BH Boron monohydride 1ΣC∞v
67 BH Boron monohydride 3ΠC∞v
68 BH- boron monohydride anion 2ΠC∞v
69 BH+ boron monohydride cation 2ΣC∞v
70 AlH aluminum monohydride 1ΣC∞v
71 AlH- aluminum monohydride anion 2ΠC∞v
72 AlH+ aluminum 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 anion 2A1C3v
85 BH3+ boron trihydride cation 2E'D3h
86 BH3+ boron trihydride cation 2B2C2v
87 BH3+ boron trihydride cation  C2v
88 AlH3 aluminum trihydride 1A1'D3h
89 AlH3- aluminum trihydride anion 2A2"D3h
90 AlH3- aluminum trihydride anion  C3v
91 AlH3+ aluminum trihydride cation 2ED3h
92 AlH3+ aluminum trihydride cation 2A1C2v
93 GaH3 Gallium trihydride 1A1'D3h
94 BH4 borohydride 2B2C2v
95 BH4- borohydride anion 1A1Td
96 AlH4- Aluminum tetrahydride anion 1A1Td
97 C Carbon atom 3P0Kh
98 C- Carbon atom anion 4SKh
99 C- Carbon atom anion 2DKh
100 C+ Carbon atom cation 2PKh
101 Si Silicon atom 3PKh
102 Si- Silicon atom anion 4SKh
103 Si+ Silicon atom cation 2PKh
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 3ΣGD∞h
118 CH2 Methylene 1A1C2v
119 CH2- methylene anion 2B1C2v
120 CH2+ methylene cation 2A1C2v
121 CH2+ methylene cation 2ΠD∞h
122 SiH2 silicon dihydride 1A1C2v
123 SiH2 silicon dihydride 3B1C2v
124 SiH2- silicon dihydride anion 2B1C2v
125 SiH2+ silicon dihydride cation 2A1C2v
126 GeH2 germylene 1A1C2v
127 CH3 Methyl radical 2A1D3h
128 CH3- methyl anion 1A1C3v
129 CH3+ methyl cation 1A1'D3h
130 SiH3 Silyl radical 2A1C3v
131 SiH3- Silyl anion 1A1C3v
132 SiH3+ Silyl cation 1A1'D3h
133 GeH3 Germyl radical 2A1C3v
134 GeH3+ germyl cation 1A1'D3h
135 CD4 methane-d4 1A1Td
136 CH2D2 methane-d2 1A1C2v
137 CH3D methane-d 1A1C3v
138 CH4 Methane 1A1Td
139 CH4- Methane anion 2A1Td
140 CH4+ Methane cation 2B1C2v
141 CH4+ Methane cation 2T2Td
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 As Arsenic atomic 4SKh
154 As- Arsenic anion 3PKh
155 As+ Arsenic cation 3PKh
156 NH Imidogen 3Σ-C∞v
157 NH Imidogen 1Δ+C∞v
158 NH- Imidogen anion 2ΠC∞v
159 NH+ imidogen cation 2ΠC∞v
160 PH phosphorus monohydride 3Σ-C∞v
161 PH phosphorus monohydride 1ΔC∞v
162 PH- phosphorus monohydride anion 2ΠC∞v
163 PH+ phosphorus monohydride cation 2ΠC∞v
164 AsH Arsenic monohydride 3ΣC∞v
165 AsH Arsenic monohydride 1ΣC∞v
166 AsH+ Arsenic monohydride cation 2ΠC∞v
167 ND2 Amidogen-d2 2B1C2v
168 NH2 Amino radical 2B1C2v
169 NH2- amino anion 1A1C2v
170 NH2+ Amino cation 3B1C2v
171 NH2+ Amino cation 1A1C2v
172 PH2 Phosphino radical 2B1C2v
173 PH2- Phosphino anion 1A1C2v
174 PH2+ Phosphino cation 1A1C2v
175 AsH2 Arsenic dihydride 2A1C2v
176 AsH2+ Arsenic dihydride cation 1A1C2v
177 ND3 Ammonia-d3 1A1C3v
178 NH3 Ammonia 1A1C3v
179 NH3- Ammonia anion 2A1C3v
180 NH3+ ammonia cation 2A2"D3h
181 PH3 Phosphine 1A1C3v
182 PH3+ Phosphine cation 2A1C3v
183 AsH3 Arsine 1A1C3v
184 AsH3+ Arsine cation 2A1C3v
185 AsH4+ Arsonium   
186 NH4 Ammonium radical   
187 NH4+ ammonium cation 1A1Td
188 PH4 Phosphoranyl radical   
189 PH4+ phosphonium cation   
190 O Oxygen atom 3SKh
191 O- Oxygen atom anion 2PKh
192 O+ Oxygen atom cation 4SKh
193 S Sulfur atom 3PKh
194 S Sulfur atom   
195 S- Sulfur atom anion 2PKh
196 S+ Sulfur atom cation 4SKh
197 Se Selenium atom 3PKh
198 Se- Selenium atom anion 2PKh
199 Se+ Selenium atom cation 4SKh
200 DO Hydroxyl-d 2ΠC∞v
201 OH Hydroxyl radical 2ΠC∞v
202 OH- hydroxide anion 1ΣC∞v
203 OH+ hydoxyl cation 3ΣC∞v
204 OH+ hydoxyl cation 1ΣC∞v
205 DS Mercapto-d 2ΠC∞v
206 HS Mercapto radical 2ΠC∞v
207 HS- mercapto anion 1ΣC∞v
208 HS+ sulfur monohydride cation 3ΣC∞v
209 HSe Selenium monohydride 2ΠC∞v
210 HSe- selenium monohydride anion 1ΣC∞v
211 HSe+ selenium monohydride cation 3ΣC∞v
212 HSe+ selenium monohydride cation 1ΣC∞v
213 D2O Deuterium oxide 1A1C2v
214 H2O Water 1A1C2v
215 H2O- water anion 2A1C2v
216 H2O- water anion 2A'Cs
217 H2O+ water cation 2B1C2v
218 HDO Water-d1 1A1C2v
219 D2S Hydrogen sulfide-d2 1A1C2v
220 H2S Hydrogen sulfide 1A1C2v
221 H2S- Hydrogen sulfide anion 2B2C2v
222 H2S- Hydrogen sulfide anion 2A'Cs
223 H2S+ Hydrogen sulfide cation 2B1C2v
224 H2Se Hydrogen selenide 1A1C2v
225 H2Se+ Hydrogen selenide cation 2B1C2v
226 H3O+ hydronium cation 1A1C3v
227 H3S+ Sulfonium cation 1A1C3v
228 H3Se+ Hydrogen Selenide, protonated 1A1C3v
229 F Fluorine atom 2PKh
230 F- Fluorine atom anion 1SKh
231 F+ Fluorine atom cation 3SKh
232 F+ Fluorine atom cation 1DKh
233 Cl Chlorine atom 2PKh
234 Cl- Chlorine atom anion 1SKh
235 Cl+ Chlorine atom cation 3PKh
236 Cl+ Chlorine atom cation 1DKh
237 Br Bromine atom 2PKh
238 Br- Bromine atom anion 1SKh
239 Br+ Bromine atom cation 3PKh
240 DF Hydrofluoric acid-d 1ΣC∞v
241 HF Hydrogen fluoride 1ΣC∞v
242 HF- hydrogen fluoride anion 2ΣC∞v
243 HF+ hydrogen fluoride cation 2ΠC∞v
244 DCl Hydrochloric acid-d 1ΣC∞v
245 HCl Hydrogen chloride 1ΣC∞v
246 HCl+ hydrogen chloride cation 2ΠC∞v
247 HBr hydrogen bromide 1ΣC∞v
248 HBr- hydrogen bromide anion 2ΣC∞v
249 HBr+ hydrogen bromide cation 2ΠC∞v
250 H2F+ dihydrogen fluoride cation 1A1C2v
251 H2Cl+ dihydrogen monochloride cation 1A1C2v
252 H2Br+ protonated hydrogen bromide 2A1C2v
253 Ne Neon atom 1SKh
254 Ne Neon atom   
255 Ne- Neon atom anion 2SKh
256 Ne+ Neon atom cation 2PKh
257 Ar Argon atom 1SKh
258 Ar- Argon atom anion 2SKh
259 Ar+ Argon atom cation 2PKh
260 Kr Krypton atom 1SKh
261 Kr+ Krypton cation 2PKh
262 HeLi+ Helium Lithium cation   
263 NeH neon hydrogen 2ΣC∞v
264 NeH+ neon hydrogen cation 1ΣC∞v
265 ArH+ Argon hydride cation 1ΣC∞v
266 KrH+ Protonated Krypton 1ΣC∞v
267 H2Ar H2 Ar dimer 1ΣC∞v
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 LiBe Lithium Beryllium 2ΣC∞v
281 LiMg Lithium magnesium 2ΣC∞v
282 NaBe Sodium Beryllium 2ΣC∞v
283 NaMg Sodium Magnesium 2ΣC∞v
284 Be2 Beryllium diatomic 1ΣgD∞h
285 Be2 Beryllium diatomic 3ΠgD∞h
286 Be2- Beryllium diatomic anion 2ΠuD∞h
287 Be2+ Beryllium diatomic cation 2ΣuD∞h
288 BeMg Beryllium Magnesium 1ΣC∞v
289 Mg2 Magnesium diatomic 1ΣgD∞h
290 Mg2- magnesium diatomic anion 2ΠUD∞h
291 Mg2+ magnesium diatomic cation 2ΣuD∞h
292 Ca2 Calcium diatomic 1ΣGD∞h
293 LiB Lithium boride 3ΠC∞v
294 LiAl Lithium Aluminum   
295 NaAl Sodium aluminum 1ΣC∞v
296 BeB Beryllium monoboride 2ΠC∞v
297 B2 Boron diatomic 3ΣgD∞h
298 B2 Boron diatomic 1ΣgD∞h
299 B2 Boron diatomic 5ΣuD∞h
300 B2- Boron diatomic anion 4ΣgD∞h
301 B2+ Boron diatomic cation 2ΠD∞h
302 BAl Boron Aluminum 3ΣC∞v
303 Al2 Aluminum diatomic 3ΣgD∞h
304 Al2 Aluminum diatomic 1ΣgD∞h
305 Al2- aluminum diatomic anion 4ΣgD∞h
306 Al2+ aluminum diatomic cation 2ΣgD∞h
307 BGa Boron Gallium 3ΣC∞v
308 AlGa Aluminum Gallium 3ΣC∞v
309 AlGa Aluminum Gallium 1ΣC∞v
310 Ga2 Gallium diatomic 3Piu 
311 HBBH Diborane(2) 3ΣGD∞h
312 LiBH4 Lithium borohydride 1A1C3v
313 B2H4 Diborane(4) D2d 1A1D2d
314 HBHHBH Diborane(4) C2V 1A1C2v
315 B2H6 Diborane 1AgD2h
316 B2H6+ Diborane cation   
317 Al2H6 dialane 1AGD2h
318 Ga2H6 digallane 1AGD2h
319 LiC Lithium Carbide 4ΣC∞v
320 BeC Beryllium Carbide 3Σ-C∞v
321 BeC Beryllium Carbide   
322 CaC Calcium monocarbide   
323 BC boron monocarbide 4Σ-C∞v
324 BC boron monocarbide 2ΠC∞v
325 BC- boron monocarbide anion 3ΠuC∞v
326 BC- boron monocarbide anion 1Σg+C∞v
327 BC+ boron monocarbide cation 3ΣC∞v
328 BC+ boron monocarbide cation 1ΣC∞v
329 AlC Aluminum carbide 4ΣC∞v
330 BSi Boron silicide 4ΣC∞v
331 BSi Boron silicide 2ΣC∞v
332 C2 Carbon diatomic 1Σg+D∞h
333 C2 Carbon diatomic 3ΠuD∞h
334 C2 Carbon diatomic 3Σg- 
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 C2H Ethynyl radical 2ΣC∞v
352 C2H- Ethynyl anion 1ΣC∞v
353 C2H+ Ethynyl cation 3ΠC∞v
354 C2H+ Ethynyl cation 1ΣC∞v
355 C2H2 Acetylene 1ΣgD∞h
356 C2H2+ acetylene cation 2ΠuD∞h
357 C2H2+ acetylene cation   
358 CCH2 vinylidene 1A1C2v
359 CCH2 vinylidene 3B2C2v
360 H2CC- vinylidene anion   
361 HCCH- acetylene anion   
362 HCCH- acetylene anion   
363 Si2H2 disilyne   
364 Si2H2 disilyne   
365 Si2H2 disilyne   
366 Si2H2 disilyne   
367 CH3Li methyl lithium 1A1C3v
368 CH2BH methyleneborane 1A1C2v
369 C2H3 vinyl 2A'Cs
370 C2H3- vinyl anion 1A'Cs
371 C2H3+ vinyl cation 1A1C2V bridging H
372 C2H3+ vinyl cation 1A1C2V HCCH2
373 C2H4 Ethylene 1AgD2h
374 C2H4- Ethylene anion 2B2gD2h
375 C2H4- Ethylene anion 2AgC2h
376 C2H4+ Ethylene cation 2B3uD2h
377 C2H4+ Ethylene cation 2B3D2
378 CH3CH methylmethylene 3A"Cs
379 CH2SiH2 silaethylene 1A1C2v
380 Si2H4 Disilene   
381 Si2H4 Disilene   
382 Si2H4 Disilene   
383 CH3BH2 methylborane 1A'Cs
384 C2H5 Ethyl radical 2A'Cs
385 C2H5+ Ethyl cation 1A1C2v
386 C2H5+ Ethyl cation 1A'Cs
387 C2H6 Ethane 1A1gD3d
388 C2H6+ ethane cation 2BgC2h
389 C2H6+ ethane cation 2AgCi
390 CH3SiH3 methyl silane 1A1C3
391 Si2H6 disilane 1EuD3d
392 GeH3CH3 methyl germane 1A1C3v
393 C2H7+ Ethane, protonated 1AC2
394 LiN Lithium Nitride 3ΣC∞v
395 LiN Lithium Nitride 1ΣC∞v
396 LiN+ Lithium Nitride cation 4ΣC∞v
397 LiP Lithium monophosphide   
398 LiP Lithium monophosphide   
399 BeN Beryllium mononitride 4ΣC∞v
400 BeN- Beryllium mononitride anion 1ΣC∞v
401 BeN+ Beryllium mononitride cation 3ΣC∞v
402 BeN+ Beryllium mononitride cation 1ΣC∞v
403 MgN Magnesium Nitride   
404 MgN Magnesium Nitride   
405 BN- boron nitride anion 2ΣC∞v
406 AlN- aluminum mononitride anion 2ΣC∞v
407 AlN+ aluminum mononitride cation 2ΠC∞v
408 BP Boron monophosphide 3ΠC∞v
409 BP Boron monophosphide 1ΣC∞v
410 AlP Aluminum monophosphide 3ΣC∞v
411 AlP Aluminum monophosphide 3ΠC∞v
412 AlP Aluminum monophosphide 1ΣC∞v
413 GaN Gallium mononitride 3ΠC∞v
414 GaN Gallium mononitride 1ΣC∞v
415 GaP Gallium monophosphide 3ΣC∞v
416 GaP Gallium monophosphide 1ΣC∞v
417 GaAs Gallium arsenide 3Π 
418 GaAs Gallium arsenide 1Σ 
419 BN boron nitride 3ΠC∞v
420 BN boron nitride 1ΣC∞v
421 BN+ boron nitride cation 2ΠC∞v
422 AlN Aluminum nitride 3ΠiC∞v
423 AlN Aluminum nitride 1ΣC∞v
424 CN Cyano radical 2ΣC∞v
425 CN- cyanide anion 1ΣC∞v
426 CN+ Cyano cation 1ΣC∞v
427 CP- carbon monophosphide anion 1ΣC∞v
428 CP+ carbon monophosphide cation 3ΣC∞v
429 CP+ carbon monophosphide cation 1ΣC∞v
430 SiN Silicon nitride 2ΣC∞v
431 SiN- silicon mononitride anion 1ΣC∞v
432 SiN+ silicon mononitride cation 3ΠC∞v
433 SiP Silicon monophosphide 2ΠC∞v
434 SiP- Silicon monophosphide anion 1ΣC∞v
435 SiP+ Silicon monophosphide cation 3ΣC∞v
436 SiP+ Silicon monophosphide cation 1ΣC∞v
437 N2 Nitrogen diatomic 1ΣgD∞h
438 N2 Nitrogen diatomic   
439 N2- nitrogen diatomic anion 2ΠgD∞h
440 N2+ diatomic nitrogen cation 2ΣgD∞h
441 PN Phosphorus mononitride 1ΣC∞v
442 PN- phosphorus nitride anion 2ΠC∞v
443 PN+ phosphorus nitride cation 2ΠC∞v
444 P2 Phosphorus diatomic 1ΣgD∞h
445 P2- phosphorus diatomic anion 2ΠgD∞h
446 P2+ phosphorus diatomic cation 2ΠUD∞h
447 As2 Arsenic diatomic 1ΣgD∞h
448 HNB hydrogen nitrogen boron 2ΣC∞v
449 HNC hydrogen isocyanide 1ΣC∞v
450 HCN Hydrogen cyanide 1ΣC∞v
451 HCN- Hydrogen cyanide anion 2A'Cs
452 HCN+ hydrogen cyanide cation 2ΠC∞v
453 HNC+ hydrogen isocyanide cation   
454 HCP Phosphaethyne 1ΣC∞v
455 HCP+ Phosphaethyne cation   
456 NNH Dinitrogen monohydride 2A'Cs
457 NNH+ Dinitrogen monohydride cation 1ΣC∞v
458 HPO Hydrogen phosphorus oxide 1A'Cs
459 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
460 LiNH2 lithium amide   
461 HBNH Boranimine 1ΣC∞v
462 CNH2 Aminomethylidyne radical 2B2C2v
463 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
464 H2CN Dihydrogen cyanide radical 2B2C2v
465 H2CN+ hydrocyanonium cation 1A1C2v
466 HCNH methyleneazane 2A'CS cis
467 HCNH methyleneazane 2A'CS trans
468 HCNH+ N-protonated HCN 1ΣC∞v
469 H2NN Isodiazene   
470 N2H2 (E)-diazene 1AgC2h
471 N2H2 (Z)-Diazene 1A1C2v
472 N2H2+ trans-diazene cation 2AGC2h
473 CH2NH Methanimine 1A'Cs
474 CH2NH+ Methanimine cation   
475 CHNH2 aminomethylene   
476 CHNH2+ Aminocarbene cation   
477 CH2PH Phosphaethene 1A'Cs
478 BH2NH2 Boranamine   
479 CH2NH2+ methyleneamine cation 1A1C2v
480 N2H4 Hydrazine 1AC2
481 N2H4+ hydrazine cation 2AGC2h
482 P2H4 Diphosphine 1AC2
483 CH3NH2 methyl amine 1A'Cs
484 CH3NH2+ methyl amine cation 2A'Cs
485 CH3PH2 Methyl phosphine 1A'Cs
486 SiH3NH2 Silane, amino   
487 N2H5+ protonated hydrazine 1A'Cs
488 BH3PH3 borane phosphine   
489 BH3NH3 borane ammonia 1A1C3v
490 CH3NH3 methyl ammonium radical 2A1C3v
491 CH3NH3+ protonated methylamine 1A1C3v
492 CH3PH3+ methyl phosphine, protonated 1A1C3v
493 NH3NH3 Ammonia Dimer 1AgC2h
494 NH3NH3 Ammonia Dimer 1A'Cs
495 N2H7+ ammonia ammonium dimer   
496 LiO lithium oxide 2ΣC∞v
497 LiO- lithium oxide anion 1ΣC∞v
498 LiO- lithium oxide anion 3ΣC∞v
499 LiO+ lithium oxide cation 3ΣC∞v
500 LiO+ lithium oxide cation 1ΣC∞v
501 LiS Lithium monosulfide 2ΠC∞v
502 LiS+ Lithium sulfide cation 3ΣC∞v
503 NaO sodium monoxide 2ΣC∞v
504 NaO- sodium oxide anion 1ΣC∞v
505 NaO+ sodium oxide cation 3ΣC∞v
506 KO Potassium monoxide 2ΣC∞v
507 KO+ Potassium monoxide cation 3ΣC∞v
508 NaS Sodium sulfide 2ΠC∞v
509 LiSe Lithium monoselenide   
510 BeO beryllium oxide 1ΣC∞v
511 BeO- Beryllium monoxide anion 2ΣC∞v
512 BeO+ Beryllium monoxide cation 2ΠC∞v
513 BeS beryllium sulfide 1ΣC∞v
514 MgO magnesium oxide 1Σ+C∞v
515 MgO- magnesium oxide anion 2ΣC∞v
516 MgO+ magnesium oxide cation 2ΠC∞v
517 CaO Calcium monoxide 1ΣC∞v
518 MgS magnesium sulfide 1ΣC∞v
519 MgS- magnesium sulfide anion 2ΣC∞v
520 MgS+ magnesium sulfide cation 2ΠC∞v
521 CaS Calcium sulfide 1ΣC∞v
522 BeS- Beryllium monosulfide anion 2ΣC∞v
523 BeS+ Beryllium monosulfide cation 2ΠC∞v
524 BO boron monoxide 2ΣC∞v
525 BO- boron monoxide anion 1ΣC∞v
526 AlO Aluminum monoxide 2ΣC∞v
527 AlO- Aluminum monoxide anion 1ΣC∞v
528 AlO+ aluminum monoxide cation 1ΣC∞v
529 BS boron sulfide 2ΣC∞v
530 BS- boron monosulfide anion 1ΣC∞v
531 BS+ boron monosulfide cation 1ΣC∞v
532 AlS Aluminum sulfide 2ΣC∞v
533 AlS- aluminum monosulfide anion 1ΣC∞v
534 AlS+ aluminum monosulfide cation 1ΣC∞v
535 GaO Gallium monoxide 2ΣC∞v
536 GaS Gallium monosulfide   
537 BO+ boron monoxide cation 1ΣC∞v
538 CO Carbon monoxide 1ΣC∞v
539 CO Carbon monoxide 3ΠC∞v
540 CO- carbon monoxide anion 2ΠC∞v
541 CO+ carbon monoxide cation 2ΣC∞v
542 CS carbon monosulfide 1ΣC∞v
543 CS- carbon monosulfide anion 2ΠC∞v
544 CS+ carbon monosulfide cation 2ΣC∞v
545 SiO Silicon monoxide 1ΣC∞v
546 SiO- silicon monoxide anion 2ΠC∞v
547 SiO+ silicon monoxide cation 2ΣC∞v
548 SiS silicon monosulfide 1ΣC∞v
549 SiS- silicon monosulfide anion 2ΠC∞v
550 SiS+ silicon monosulfide cation 2ΣC∞v
551 CSe Carbon monoselenide 1ΣC∞v
552 CSe- Carbon monoselenide anion 2ΠC∞v
553 GeO Germanium monoxide 1ΣC∞v
554 GeO+ Germanium monoxide cation 2ΣC∞v
555 GeS Germanium monosulfide 1ΣC∞v
556 SiSe Silicon Monoselenide   
557 SiSe+ Silicon Monoselenide cation   
558 GeSe Germanium monoselenide   
559 NO Nitric oxide 2ΠC∞v
560 NO- nitric oxide anion 3ΣC∞v
561 NO- nitric oxide anion 1ΔC∞v
562 NO+ nitric oxide cation 1ΣC∞v
563 NS Mononitrogen monosulfide 2ΠC∞v
564 NS- nitrogen sulfide anion 3ΣC∞v
565 NS- nitrogen sulfide anion 1ΣC∞v
566 NS+ nitrogen sulfide cation 1ΣC∞v
567 PO Phosphorus monoxide 2ΠC∞v
568 PO- phosphorus monoxide anion 3ΣC∞v
569 PO+ phosphorus monoxide cation 1ΣC∞v
570 PS phosphorus sulfide 2ΣC∞v
571 PS- phosphorus monosulfide anion 3ΣC∞v
572 PS- phosphorus monosulfide anion 1ΣC∞v
573 PS+ phosphorus monosulfide cation 1ΣC∞v
574 AsO Arsenic monoxide 2ΠC∞v
575 NSe Nitrogen monoselenide 2ΠC∞v
576 AsS Arsenic monosulfide 2ΠC∞v
577 PSe Phosphorus monoselenide 2ΠC∞v
578 AsSe Arsenic monoselenide 2ΠC∞v
579 O2 Oxygen diatomic 3ΣgD∞h
580 O2 Oxygen diatomic 1ΔgD∞h
581 O2- oxygen diatomic anion 2ΠD∞h
582 O2-- dioxygen dianion   
583 O2+ diatomic oxygen cation 2ΠgD∞h
584 SO Sulfur monoxide 3ΣC∞v
585 SO Sulfur monoxide 1ΣC∞v
586 SO- sulfur monoxide anion 2ΠC∞v
587 SO+ sulfur monoxide cation 2ΠC∞v
588 S2 Sulfur diatomic 3ΣgD∞h
589 S2 Sulfur diatomic 1ΣD∞h
590 S2- sulfur diatomic anion 2ΠD∞h
591 S2+ sulfur diatomic cation 2ΠD∞h
592 SeO Selenium monoxide 3ΣC∞v
593 SeO Selenium monoxide 1?C∞v
594 SeO- selenium monoxide anion 2ΠC∞v
595 SeO+ selenium monoxide cation 2ΠC∞v
596 SeS Selenium monosulfide 3ΣC∞v
597 SeS- selenium monosulfide anion 2ΠC∞v
598 SeS+ selenium monosulfide cation 2ΠC∞v
599 Se2 Selenium diatomic 3ΣgD∞h
600 Se2 Selenium diatomic 1Σg+D∞h
601 Se2- selenium diatomic anion 2ΠD∞h
602 Se2+ selenium diatomic cation 2ΠgD∞h
603 LiOH lithium hydroxide 1ΣC∞v
604 NaOH sodium hydroxide 1ΣC∞v
605 KOH Potassium hydroxide 1ΣC∞v
606 BeOH beryllium monohydroxide 2A'Cs
607 BeOH beryllium monohydroxide 2ΣC∞v
608 MgOH magnesium hydroxide 2A'Cs
609 CaOH Calcium monohydroxide 2Σ+C∞v
610 HBO Boron hydride oxide 1ΣC∞v
611 HBS hydrogen boron sulfide 1ΣC∞v
612 COH Hydroxymethylidyne   
613 COH+ Carbon Monoxide, protonated 1ΣC∞v
614 HCO Formyl radical 2A'Cs
615 HCO- formyl anion 1A'Cs
616 HCO+ Formyl cation 1ΣC∞v
617 HCS Thioformyl radical 2A'Cs
618 HCS- Thioformyl anion 1A'Cs
619 HCS- Thioformyl anion 3A"Cs
620 HCS+ Thioformyl cation 1ΣC∞v
621 HNO Nitrosyl hydride 1A'Cs
622 HNO- Nitrosyl hydride anion 2A"Cs
623 HNO+ Nitrosyl hydride cation 2A'Cs
624 NOH Hydroxyimidogen 3A"Cs
625 NOH+ O-protonated nitric oxide 2A'Cs
626 HNS Sulfur imide 1A'Cs
627 HNS- Sulfur imide anion 2ACs
628 HO2 Hydroperoxy radical 2A"Cs
629 HO2- Hydroperoxy anion 1A'Cs
630 HO2+ Hydroperoxy cation 3A"Cs
631 HO2+ Hydroperoxy cation 1A'Cs
632 HSO+ Sulfur Monoxide, S-protonated   
633 SOH Sulfur Hydroxide   
634 SOH+ Sulfur Monoxide, protonated   
635 H2CO Formaldehyde 1A1C2v
636 H2CO- formaldehyde anion 2A'Cs
637 H2CO- formaldehyde anion   
638 H2CO+ formaldehyde cation 2B2C2v
639 H2CS Thioformaldehyde 1A1C2v
640 H2CS- thioformaldehyde anion   
641 H2CS- thioformaldehyde anion   
642 H2CS+ thioformaldehyde cation 2B2C2v
643 H2CSe Selenoformaldehyde   
644 H2NO nitroxide 2B1C2v
645 H2NO nitroxide 2A'Cs
646 H2O2 Hydrogen peroxide 1AC2
647 H2O2 Hydrogen peroxide 1AgC2h
648 H2O2+ Hydrogen peroxide cation 2BgC2h
649 H2O2+ Hydrogen peroxide cation 2A1C2v
650 H2OO water oxide   
651 HOSH hydrogen thioperoxide   
652 H2S2 Disulfane 1AC2
653 H2S2+ hydrogen disulfide cation 2BgC2h
654 H2Se2 hydrogen diselenide   
655 CH2OH Hydroxymethyl radical 2AC1
656 CH2OH+ hydroxymethyl cation 1A'Cs
657 CH3O Methoxy radical 2A'C1
658 CH3O- methoxy anion 1A1C3v
659 CH3O+ Methoxy cation 3A1C3v
660 CH3S thiomethoxy 2A'C3v
661 H2CSH+ Thioformaldehyde, protonated 1A'Cs
662 NH2OH hydroxylamine 1A'Cs
663 NH2OH+ Hydroxylamine cation   
664 H2POH Phosphinous acid 1A1'CS trans
665 H2POH Phosphinous acid 1A1'CS cis
666 H3PO Phosphine oxide 1A1C3v
667 NH2SH Thiohydroxylamine   
668 NH2SH Thiohydroxylamine   
669 NH3S sulfidoazane   
670 H3O2+ hydrogen peroxide, protonated 1A'Cs
671 CH3OH Methyl alcohol 1A'Cs
672 CH3OH- Methyl alcohol anion 2A'Cs
673 CH3OH- Methyl alcohol anion 2A'CS eclipsed
674 CH3OH+ Methyl alcohol cation 2A"Cs
675 CH3OH+ Methyl alcohol cation 2AC1
676 CH3SH Methanethiol 1A'Cs
677 CH3SH+ Methanethiol cation 2A"Cs
678 SiH3OH silanol   
679 CH3SeH Methane selenol 1A'Cs
680 NH2OH2+ protonated hydroxylamine   
681 NH3OH+ N-protonated hydroxylamine   
682 H2OH2O water dimer 1A'Cs
683 CH3OH2+ Methanol, protonated 1A'Cs
684 CH3SH2+ protonated methylsulfide 1A'Cs
685 H2ONH3 Water Ammonia Dimer 1A'C1
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 KF Potassium Fluoride 1ΣC∞v
695 NaCl Sodium Chloride 1ΣC∞v
696 NaCl- sodium chloride anion 2ΣC∞v
697 NaCl+ sodium chloride cation 2ΠC∞v
698 KCl Potassium Chloride 1ΣC∞v
699 LiBr Lithium Bromide 1ΣC∞v
700 LiBr- lithium bromide anion 2ΣC∞v
701 LiBr+ lithium bromide cation 2ΠC∞v
702 NaBr Sodium Bromide 1ΣC∞v
703 NaBr- sodium bromide anion 2ΣC∞v
704 NaBr+ sodium bromide cation 2ΠC∞v
705 KBr Potassium Bromide 1ΣC∞v
706 LiF- lithium fluoride anion 2ΣC∞v
707 LiF+ lithium fluoride cation 2ΠC∞v
708 BeF Beryllium monofluoride 2ΣC∞v
709 BeF- Beryllium monofluoride anion 1ΣC∞v
710 BeF+ Beryllium monofluoride cation 1ΣC∞v
711 BeCl beryllium monochloride 2ΣC∞v
712 MgF Magnesium monofluoride 2ΣC∞v
713 MgF- magnesium fluoride anion 1ΣC∞v
714 MgF+ magnesium fluoride cation 1ΣC∞v
715 CaF Calcium monofluoride 2ΣC∞v
716 MgCl magnesium monochloride 2ΣC∞v
717 MgCl- magnesium monochloride anion 1ΣC∞v
718 MgCl+ magnesium monochloride cation 1ΣC∞v
719 CaCl calcium monochloride 2ΣC∞v
720 CaBr Calcium monobromide   
721 BeCl- beryllium monochloride anion 1ΣC∞v
722 BeCl+ beryllium monochloride cation 1ΣC∞v
723 BF Boron monofluoride 1ΣC∞v
724 BF- Boron monofluoride anion 2ΠC∞v
725 BF+ Boron monofluoride cation 2ΣC∞v
726 AlF Aluminum monofluoride 1Σ+C∞v
727 AlF- Aluminum monofluoride anion 2ΠC∞v
728 AlF+ Aluminum monofluoride cation 2ΣC∞v
729 BCl boron monochloride 1ΣC∞v
730 BCl- boron monochloride anion 2ΠC∞v
731 BCl+ boron monochloride cation 2ΣC∞v
732 AlCl Aluminum monochloride 1ΣC∞v
733 AlCl- aluminum monochloride anion 2ΠC∞v
734 AlCl+ aluminum monochloride cation 2ΣC∞v
735 BBr Boron monobromide 1ΣC∞v
736 GaF Gallium monofluoride 1ΣC∞v
737 GaF+ Gallium monofluoride cation 2ΣC∞v
738 AlBr Aluminum monobromide   
739 GaCl Gallium monochloride 1ΣGC∞v
740 GaCl+ Gallium monochloride cation 2ΣC∞v
741 GaBr Gallium monobromide   
742 CF Fluoromethylidyne 2ΠC∞v
743 CF- carbon monofluoride anion 3ΣC∞v
744 CF- carbon monofluoride anion 1ΣC∞v
745 CF+ carbon monofluoride cation 1ΣC∞v
746 CCl carbon monochloride 2ΠC∞v
747 CCl- carbon monochloride anion 3ΣC∞v
748 CCl+ carbon monochloride cation 1ΣC∞v
749 SiF silicon monofluoride 2ΠC∞v
750 SiF- silicon monofluoride anion 3ΣC∞v
751 SiF+ silicon monofluoride cation 1ΣC∞v
752 SiCl Clorosilylidyne 2ΠC∞v
753 SiCl- silicon monochloride anion 3ΣC∞v
754 SiCl+ silicon monochloride cation 1ΣC∞v
755 CBr Carbon monobromide 2ΠC∞v
756 GeF Germanium monofluoride 2ΠC∞v
757 GeF+ Germanium monofluoride cation 1ΣC∞v
758 GeCl Germanium monochloride 2ΠC∞v
759 GeCl+ Germanium monochloride cation   
760 SiBr Silicon monobromide 2ΠC∞v
761 SiBr+ Silicon monobromide cation   
762 NF nitrogen fluoride 3ΣC∞v
763 NF nitrogen fluoride 1ΣC∞v
764 NF- nitrogen monofluorine anion 2ΠC∞v
765 NF+ nitrogen monofluoirde cation 2ΠC∞v
766 NCl nitrogen monochloride 3ΣC∞v
767 NCl nitrogen monochloride 1ΣC∞v
768 NCl- nitrogen monochloride anion 2ΠC∞v
769 NCl+ nitrogen monochloride cation 2ΠC∞v
770 PF phosphorus monofluoride 3ΣC∞v
771 PF phosphorus monofluoride 1ΔC∞v
772 PF- phosphorus monofluoride anion 2ΠC∞v
773 PF+ phosphorus monofluoride cation 2ΠC∞v
774 PCl phosphorus chloride 3ΣC∞v
775 PCl phosphorus chloride 1ΣC∞v
776 PCl- phosphorus monochloride anion 2ΠC∞v
777 PCl+ phosphorus monochloride cation 2ΠC∞v
778 AsF Arsenic monofluoride 3ΣC∞v
779 AsF Arsenic monofluoride 1ΔC∞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 cation 2ΠC∞v
811 Cl2 Chlorine diatomic 1ΣgD∞h
812 Cl2- chlorine diatomic anion 2ΣuD∞h
813 Cl2+ chlorine diatomic cation 2ΠgD∞h
814 BrF Bromine monofluoride 1ΣC∞v
815 BrF- bromine fluoride anion 2ΣC∞v
816 BrF+ bromine fluoride cation 2ΠC∞v
817 BrCl- bromine chloride anion 2ΣC∞v
818 BrCl+ bromine chloride cation 2ΠC∞v
819 Br2 Bromine diatomic 1ΣgD∞h
820 Br2- bromine diatomic anion 2ΣuD∞h
821 Br2+ bromine diatomic cation 2ΠgD∞h
822 HCF Fluoromethylene 1A'Cs
823 HCF Fluoromethylene 3A"Cs
824 HCCl Chloromethylene 1A'Cs
825 HCCl Chloromethylene 3A"Cs
826 HSiF fluorosilylene   
827 HSiCl Chlorosilylene   
828 HSiBr monobromosilylene   
829 CHBr bromomethylene 1A'Cs
830 HOF Hypofluorous acid 1A'Cs
831 DOCl Hypochlorous acid-d 1A'Cs
832 HOCl hypochlorous acid 1A'Cs
833 HOCl+ hypochlorous acid cation   
834 HOBr Hypobromous acid 1A'Cs
835 HOBr+ Hypobromous acid cation 2A"Cs
836 F2H+ Fluorine, protonated 1A'Cs
837 FHF- Hydrogen difluoride anion 1ΣgD∞h
838 ClFH+ Chlorine fluoride, F-protonated   
839 FClH+ Chlorine fluoride, Cl-protonated   
840 Cl2H+ Chlorine, protonated 1A'Cs
841 CH2Br bromomethyl radical 2A'Cs
842 CH2Br bromomethyl radical   
843 CH2F fluoromethyl radical 2ACs
844 CH2F+ fluoromethyl cation   
845 CH2Cl+ chloromethyl cation   
846 CH2Cl chloromethyl radical 2A'Cs
847 CH2Cl chloromethyl radical 2B1C2v
848 NH2F monofluoroamine 1A'Cs
849 NH2Cl chloramine 1A'Cs
850 H2F2 Hydrogen fluoride dimer 1AgCs
851 CH3F+ methyl fluoride cation   
852 CH3F Methyl fluoride 1A1C3v
853 CD3Cl methyl chloride d3 1A1C3v
854 CH3Cl Methyl chloride 1A1C3v
855 SiH3F monofluorosilane 1A1C3v
856 SiH3Cl chlorosilane 1A1C1
857 CH3Br methyl bromide 1A1C3v
858 GeH3F monofluorogermane   
859 GeH3Cl monochlorogermane   
860 SiH3Br bromosilane 1A1C3v
861 NH3Cl+ protonated monochloroammonia   
862 CH3ClH+ methyl chloride, protonated   
863 NH4Cl Ammonium chloride   
864 LiNe+ Lithium Neon cation   
865 Ne2 Neon diatomic 1ΣgD∞h
866 Ne2+ Neon diatomic cation 2ΣuD∞h
867 Ar2 Argon diatomic 1SgD∞h
868 Ar2+ Argon diatomic cation 2ΣuD∞h
869 Li3 Lithium trimer 2B2C2v
870 Li3+ Lithium trimer cation 1A1'D3h
871 C3 carbon trimer 1ΣgD∞h
872 C3 carbon trimer 1A1C2v
873 C3+ carbon trimer cation 2ΣuD∞h
874 SiC2 Silicon dicarbide   
875 C3H3 cyclopropenyl radical 2A'Cs
876 C3H3 Propargyl radical 2B1Cs
877 C3H3- Propargyl anion 1A'Cs
878 C3H3+ cyclopropenyl cation 1A1D3h
879 C3H3+ Propargyl cation 1A1C2v
880 C3H4 cyclopropene 1A1C2v
881 CH2CCH2 allene 1A1D2d
882 CH3CCH propyne 1A'C3v
883 C3H5 Allyl radical 2A2C2v
884 C3H5+ Allyl cation 1A1C2v
885 CH3CHCH 1-propenyl radical 2A'Cs
886 C3H6 Cyclopropane 1A1'D3h
887 CH2CHCH3 Propene 1A'Cs
888 C3H7 n-Propyl radical 2A"C1
889 C3H7+ cyclopropane, protonated   
890 CH3CHCH3 Isopropyl radical 2AC2
891 CH3CHCH3+ Isopropyl cation 1AC2
892 C3H8 Propane 1A1C2v
893 SiH2(CH3)2 dimethylsilane 1A1C2v
894 Si3H8 trisilane   
895 LiCN lithium cyanide 1ΣC*V LiCN
896 LiCN lithium cyanide 1A'Cs
897 LiCN lithium cyanide 1ΣC*V LiNC
898 NaCN Sodium Cyanide 1ΣC∞v
899 NaCN Sodium Cyanide 1ACs
900 NaCN Sodium Cyanide 1ΣC∞v
901 KCN Potassium cyanide 1ΣC∞v
902 KCN Potassium cyanide 1ΣC∞v
903 KCN Potassium cyanide 1A'Cs
904 AlCN Aluminum monocyanide   
905 AlNC Aluminum isocyanide   
906 CN2 3H-Diazirin-3-ylidene 1A1C2v
907 CNN Diazocarbene   
908 NCN Cyanoimidogen 3ΣgD∞h
909 NCN Cyanoimidogen 1ΣgD∞h
910 N3 azide radical 2ΠgD∞h
911 N3- azide anion 1ΣGD∞h
912 N3+ azide cation 3ΣgD∞h
913 N3+ azide cation 3ΣC∞v
914 HCCN cyanomethylene 3A"Cs
915 HCCN cyanomethylene 3ΣC∞v
916 HCCN cyanomethylene   
917 HCNN diazomethyl radical   
918 HN3 hydrogen azide 1A'Cs
919 HN3+ Hydrazoic acid cation   
920 HNCNH diiminomethane 1AC2
921 CH2N2 diazirine 1A1C2v
922 CH2NN diazomethane 1A1C2v
923 NH2CN cyanamide 1A'Cs
924 NH2CN cyanamide 1A1C2v
925 HNNNH+ 1,2-Triazadienium   
926 NH2NN+ hydrazoic acid, protonated   
927 CH3CN Acetonitrile 1A1C3v
928 CH3CN- acetonitrile anion 2EC3v
929 CH3CN+ Acetonitrile cation 2EC3v
930 CH3CN+ Acetonitrile cation 2A"Cs
931 CH3NC methyl isocyanide 1A1C3v
932 CHNCH2 2H-Azirine   
933 CHNHCH 1H-Azirine   
934 H2CCNH Ethenimine   
935 H2CNCH methyleneaminomethylene   
936 HCCNH2 Ethynamine   
937 HCNCH2+ 2H-Azirine cation   
938 HNCNH2+ diiminomethane, protonated 1A'Cs
939 NCNH3+ Cyanamide, protonated 1A1C3v
940 NH2CNH+ cyanamide, cn protonated   
941 NH3CN+ cyanamide, amine protonated   
942 CH2CHNH vinylazine 2A"CS cis
943 CH2CHNH vinylazine 2A"CS trans
944 CH3CHN methylmethaniminyl radical 2A'Cs
945 NHCHNH2 aminomethanimine 1AC1
946 C2H5N Aziridine 1A'C1
947 CH2CHNH2 aminoethene 1AC1
948 CH2NCH3 N-methylmethanimine 1A'Cs
949 CH3CHNH ethanimine 1A'CS NH up
950 CH3CHNH ethanimine 1A'CS NH down
951 C2H5NH+ Protonated Aziridine 1A1C2v
952 C2H6N+ aziridine, protonated 1A1C2v
953 NH2CH2NH2 diaminomethane 1A1C2v
954 CH3CH2NH2 Ethylamine 1A'Cs
955 CH3CH2NH2 Ethylamine   
956 CH3NHCH3 Dimethylamine 1A'Cs
957 CH3PHCH3 dimethylphosphine 1A'Cs
958 (CH3)2NH2+ dimethylammonium cation 1A1C2v
959 CH3CH2NH3+ ethylamine, protonated 1A'Cs
960 Li2O+ dilithium oxide cation 2ΠD∞h
961 Li2S dilithium sulfide 1ΣGD∞h
962 Li2S dilithium sulfide 1A1C2v
963 Na2O disodium monoxide 1ΣgLinear
964 Na2S Sodium sulfide   
965 Na2S Sodium sulfide   
966 LiO2 Lithium dioxide   
967 NaO2 Sodium superoxide   
968 CCO Dicarbon monoxide 3ΣC∞v
969 CCO Dicarbon monoxide 1ΠC∞v
970 CNO- fulminate 1ΣC∞v
971 NCO isocyanato radical 2ΠC∞v
972 NCO- cyanate 1ΣC∞v
973 SCN thiocyanato radical 2ΠC∞v
974 SCN- thiocyanide anion 1ΣC∞v
975 BO2 Boron dioxide 2A'D∞h
976 BO2- Boron dioxide anion 1ΣgD∞h
977 BO2+ Boron dioxide cation 3ΣgD∞h
978 N2O Nitrous oxide 1ΣC∞v
979 N2O- Nitrous oxide anion 2A'Cs
980 N2O+ Nitrous oxide cation 2ΠC∞v
981 NNS Nitrogen sulfide 1ΣC∞v
982 CO2 Carbon dioxide 1ΣgD∞h
983 CO2- Carbon dioxide anion 2A1C2v
984 CO2+ Carbon dioxide cation 2ΠgD∞h
985 OCS Carbonyl sulfide 1ΣC∞v
986 OCS+ Carbonyl sulfide cation 2ΠC∞v
987 SiO2 silicon dioxide 1ΣgD∞h
988 CS2 Carbon disulfide 1ΣgD∞h
989 CS2+ Carbon disulfide cation 2ΠD∞h
990 SiS2 Silicon disulfide 1ΣGD∞h
991 GeO2 Germanium dioxide 1ΣgD∞h
992 OCSe Carbonyl selenide 1ΣC∞v
993 SCSe Carbon sulfide selenide   
994 GeS2 Germanium disulfide 1ΣGD∞h
995 CSe2 Carbon diselenide 1A1D∞h
996 NO2 Nitrogen dioxide 2A1C2v
997 NO2- Nitrogen dioxide anion 1A1C2v
998 NO2+ Nitrogen dioxide cation 1ΣGD∞h
999 NSO sulfinyl amidogen   
1000 PO2 Phosphorus dioxide 2A1C2v
1001 PO2- Phosphorus dioxide anion 1A1C2v
1002 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1003 SNO Nitrogen oxide sulfide   
1004 O3 Ozone 1A1Cs
1005 O3- Ozone anion 2B1C2v
1006 O3+ Ozone cation 2A1C2v
1007 SO2 Sulfur dioxide 1A1C2v
1008 SO2- Sulfur dioxide anion 2B1C2v
1009 SO2+ Sulfur dioxide cation 2A1C2v
1010 SSO Disulfur monoxide 1A'Cs
1011 S3 Sulfur trimer 1A1C2v
1012 S3 Sulfur trimer   
1013 S3- Sulfur trimer anion 2B1C2v
1014 S3+ Sulfur trimer cation 2B2C2v
1015 SeO2 Selenium dioxide 1A1C2v
1016 SeO2+ Selenium dioxide cation 2A1C2v
1017 HCCO ketenyl radical 2ΠC∞v
1018 HCCO ketenyl radical 2A"Cs
1019 HCNO fulminic acid 1ΣC∞v
1020 HCNO fulminic acid 1A'Cs
1021 HNCO Isocyanic acid 1A'Cs
1022 HOCN cyanic acid 1A'Cs
1023 HNCS Isothiocyanic acid   
1024 HSCN thiocyanic acid 1A'Cs
1025 HCO2- formate anion 1A1C2v
1026 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1027 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1028 HOCO Hydrocarboxyl radical 1A'cis
1029 HOCO Hydrocarboxyl radical 1A'trans
1030 HOCO+ Hydrocarboxyl cation 1A'Cs
1031 HNO2 Nitrous acid 1A'Cs
1032 HNO2+ nitrous acid cation 2A'Cs
1033 O3H+ protonated ozone 1A'Cs
1034 O3H+ protonated ozone   
1035 SO2H+ protonated sulfur dioxide 1A'Cs
1036 C2H2O Oxirene 1A1C2v
1037 CH2CO Ketene 1A1C2v
1038 CH2CO+ Ketene cation 2B1C2v
1039 HCCOH ethynol 1A'Cs
1040 CH2CS Thioketene   
1041 Be(OH)2 Beryllium hydroxide   
1042 Be(OH)2 Beryllium hydroxide   
1043 Be(OH)2 Beryllium hydroxide   
1044 Mg(OH)2 Magnesium dihydroxide 1AC2
1045 NH2NO Nitrosamide 1AC1
1046 CH2O2 Dioxirane 1A1C2v
1047 H2COO Dioxymethyl radical 2A'Cs
1048 H2COO+ dioxymethyl cation 2A'Cs
1049 HCOOH Formic acid 1A'Cs
1050 HCOOH Formic acid   
1051 HSSSH trisulfane 1AC2
1052 HSSSH trisulfane 1A'Cs
1053 NaOCH3 Sodium methoxide 1A1C3v
1054 CH2BOH hydroxy(methylene)borane 1A'Cs
1055 BH3CO Borane carbonyl 1A1C3v
1056 CH3BO Borane, methyloxo- 1A1C3v
1057 CH2CHO Vinyloxy radical 2A"Cs
1058 CH2COH+ ketene, protonated   
1059 CH3CO Acetyl radical 2A'Cs
1060 CH3CO- Acetyl anion 1A'Cs
1061 CH3CO+ acetyl cation 1A1C3v
1062 CH2NOH formaldoxime 1A'Cs
1063 CH3NO nitrosomethane 1A'Cs
1064 CHONH2 formamide 1A'Planar
1065 CNOH3 1,2-oxaziridine 1AC1
1066 HOCHNH hydroxymethylimine 1A'CS H all up
1067 HOCHNH hydroxymethylimine 1A'CS OH down
1068 HOCHNH hydroxymethylimine 1A'CS CH up
1069 CHSNH2 thioformamide   
1070 NHCHSH Methanimidothioic acid   
1071 CH2OOH CH2OOH radical 2AC1
1072 CH3OO methylperoxy radical 2A"Cs
1073 CH3OO- methylperoxy anion 1A'Cs
1074 CH3OO+ methylperoxy cation 1A'Cs
1075 C2H4O Ethylene oxide 1A1C2v
1076 C2H4O+ ethylene oxide cation   
1077 CH2CHOH ethenol 1A'Cs
1078 CH3CHO Acetaldehyde 1A'Cs
1079 CH3CHO+ acetaldehyde cation   
1080 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1081 C2H4S Thiirane 1A1C2v
1082 CH2CHSH Ethenethiol   
1083 CH3CHS Thioacetaldehyde 1A'C1
1084 H2CONH2+ protonated formamide 1A'Cs
1085 NH2CHOH+ Formamide, O-protonated   
1086 CH2(OH)2 methanediol 1AC2
1087 CH3OOH Methyl peroxide 1AC1
1088 CH3SSH Hydrogen methyl disulfide   
1089 HSCH2SH Methanedithiol   
1090 H2OH2CO water formaldehyde dimer 1AC1
1091 C2H4OH+ ethylene oxide, protonated 1A'Cs
1092 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1093 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1094 CH3CH2O Ethoxy radical 2A'Cs
1095 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1096 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1097 CH3OCH2 methoxymethyl radical 2AC1
1098 NH2CH2OH aminomethanol   
1099 CH3CH2OH Ethanol 1A'Cs
1100 CH3OCH3 Dimethyl ether 1A1C2v
1101 CH3CH2SH ethanethiol 1A'Cs
1102 CH3CH2SH ethanethiol 1AC1
1103 CH3SCH3 Dimethyl sulfide 1A1C2v
1104 CH3SCH3+ dimethyl sulfide cation   
1105 CH3SeCH3 dimethylselenide 1A1C2v
1106 CH3OHH2O methanol water dimer 1A'C1
1107 H2OCH3OH water methanol dimer 1AC1
1108 CNF iso cyanogen fluoride 1ΣC∞v
1109 FCN Cyanogen fluoride 1ΣC∞v
1110 ClCN chlorocyanogen 1ΣC∞v
1111 BrCN Cyanogen bromide 1ΣC∞v
1112 FBO Boron monofluoride monoxide   
1113 BeF2 Beryllium fluoride 1ΣgD∞h
1114 MgF2 Magnesium fluoride 1ΣgD∞h
1115 BeCl2 Beryllium chloride 1ΣgD∞h
1116 MgCl2 Magnesium dichloride 1ΣgC2v
1117 CaCl2 Calcium Chloride 1ΣgD∞h
1118 BeBr2 Beryllium bromide   
1119 CaBr2 Calcium dibromide   
1120 CaF2 Calcium difluoride 1ΣgC2v
1121 FCO Carbonyl fluoride 2A'Cs
1122 FCO+ Carbonyl fluoride cation 1ΣC∞v
1123 ClCO carbonyl monochloride 2A'Cs
1124 BF2 Boron difluoride radical 2A1C2v
1125 FNO Nitrosyl fluoride 1A'Cs
1126 ClNO Nitrosyl chloride 1A'Cs
1127 FNS Thionitrosyl fluoride 1A'Cs
1128 FSN Thiazyl fluoride 1A'Cs
1129 OPCl Phosphorus oxychloride   
1130 BrNO Nitrosyl bromide 1A'Cs
1131 CF2 Difluoromethylene 1A1D∞h
1132 CF2 Difluoromethylene 3B1C2v
1133 CF2- Difluoromethylene anion 2B1C2v
1134 CF2+ Difluoromethylene cation 2A1C2v
1135 CFCl chlorofluoromethylene 1A'Cs
1136 SiF2 Silicon difluoride 1A1C2v
1137 SiF2 Silicon difluoride 3B1C2v
1138 SiF2+ Silicon difluoride cation 2A1C2v
1139 CCl2 dichloromethylene 1A1C2v
1140 CCl2- dichloromethylene anion 2B1C2v
1141 CCl2+ dichloromethylene cation 2A1C2v
1142 SiCl2 Dichlorosilylene 1A1C2v
1143 GeF2 Germanium difluoride 1A1C2v
1144 GeCl2 Germanium dichloride 1A1C2v
1145 CBr2 dibromomethylene 1A1C2v
1146 CBr2 dibromomethylene 3B1C2v
1147 FOO+ Fluorine dioxide cation   
1148 ClOO chloroperoxy radical 2A"Cs
1149 ClOO+ chloroperoxy cation 1A'Cs
1150 OClO Chlorine dioxide 2B1D∞h
1151 OClO- Chlorine dioxide anion 1A'Cs
1152 OClO+ Chlorine dioxide cation 1A1C2v
1153 ClSO Sulfur chloride oxide 2A"Cs
1154 ClS2 Sulfur chloride 2A"Cs
1155 BrOO Bromine dioxide   
1156 OBrO Bromine dioxide radical 2B1C2v
1157 NF2 Difluoroamino radical 2B1C2v
1158 NF2+ Difluoroamino cation 1A1C2v
1159 PF2 Phosphorus difluoride   
1160 PF2+ Phosphorus difluoride cation   
1161 FClO chlorosyl fluoride 1A'Cs
1162 F2O Difluorine monoxide 1A1C2v
1163 ClOF Chlorine hypofluorite 1A'Cs
1164 SF2 sulfur difluoride 1A1C2v
1165 SF2+ sulfur difluoride cation 2B1C2v
1166 Cl2O Dichlorine monoxide 1A1C2v
1167 SCl2 Sulfur dichloride 1A1C2v
1168 SeF2 Selenium difluoride   
1169 BrOCl Bromine hypochlorite 1A'Cs
1170 SeCl2 Selenium Dichloride   
1171 SBr2 Sulfur dibromide   
1172 SeBr2 Selenium dibromide   
1173 BrOBr Bromine oxide 1A1C2v
1174 F3- trifluoride anion 1ΣgD∞h
1175 F3- trifluoride anion 1ΣC∞v
1176 Cl3- trichloride anion 1ΣgD∞h
1177 Br3- tribromide anion   
1178 SFCl Sulfur chloride fluoride   
1179 HCCF Fluoroacetylene 1ΣC∞v
1180 HCCF+ fluoroacetylene cation 2ΠC∞v
1181 HCCCl Chloroacetylene 1ΣC∞v
1182 HCCBr bromoacetylene 1ΣC∞v
1183 HFCO formyl fluoride 1A'Cs
1184 HFCO+ formyl fluoride cation 2A'Cs
1185 COHCl Formyl chloride 1A'Cs
1186 COHBr Formyl bromide 1A'Cs
1187 BHF2 Difluoroborane 1A1C2v
1188 BHCl2 Borane, dichloro- 1A1C2v
1189 CHCl2 dichloromethyl radical 2B1C2v
1190 CHCl2 dichloromethyl radical 2A'Cs
1191 CHF2 difluoromethyl radical 2ACs
1192 CHF2+ difluoromethyl cation   
1193 CHFCl Chlorofluoromethyl radical   
1194 CHFCl+ Chlorofluoromethyl cation   
1195 CHCl2+ dichloromethyl cation   
1196 CHBr2 dibromomethyl radical   
1197 NHF2 difluoramine   
1198 NHCl2 dichloroamine   
1199 CH2F2 Methane, difluoro- 1A1C2v
1200 CH2FCl fluorochloromethane 1A'Cs
1201 SiH2F2 difluorosilane   
1202 CH2Cl2 Methylene chloride 1A1C2v
1203 CH2BrF Methane, bromofluoro- 1A'Cs
1204 CH2BrCl Methane, bromochloro- 1A'Cs
1205 CH2Br2 dibromomethane 1A1C2v
1206 SiH2Cl2 dichlorosilane 1A1C2v
1207 CH3MgBr Methyl Magnesium Bromide   
1208 CH2CHF Ethene, fluoro- 1A'Cs
1209 C2H3Cl Ethene, chloro- 1A'Cs
1210 C2H3Br vinyl bromide 1A'Cs
1211 CH2FOH fluoromethanol   
1212 CH3OCl methyl hypochlorite 1A'Cs
1213 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1214 CHClCH3 1-chloroethyl radical 2AC1
1215 C2H5F fluoroethane 1A'Cs
1216 CH3CH2Cl Ethyl chloride 1A'Cs
1217 C2H5Br Ethyl bromide 1A'Cs
1218 KrF2 Krypton difluoride 1ΣGD∞h
1219 B4H10 Tetraborane(10) 1A1C2v
1220 C4 Carbon tetramer 3ΣgD∞h
1221 C4 Carbon tetramer   
1222 C4+ Carbon tetramer cation 2ΠgD∞h
1223 C4H2 Diacetylene 1ΣgD∞h
1224 C4H2+ diacetlyene cation 2ΠgD∞h
1225 C4H2+ diacetlyene cation   
1226 C2H3CCH 1-Buten-3-yne 1A'C1
1227 C4H4 cyclobutadiene 1AgD2h
1228 C4H4 cyclobutadiene 1A1gD4h
1229 C4H4 Tetrahedrane   
1230 H2CCCCH2 Butatriene 1AgD2h
1231 C4H6 1-Methylcyclopropene 1AC1
1232 C4H6 Cyclobutene 1A1C2v
1233 C4H6 Methylenecyclopropane 1A1C2v
1234 CH2CCHCH3 1,2-Butadiene 1A'C1
1235 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1236 CH2CHCHCH2 1,3-Butadiene 1AC2
1237 CH3CCCH3 2-Butyne 1A1'D3h
1238 CHCCH2CH3 1-Butyne 1A'Cs
1239 CH3CHCHCH2 methylallyl radical 2A"Cs
1240 C4H8 methylcyclopropane 1A'Cs
1241 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1242 CH2CHCH2CH3 1-Butene 1AC1
1243 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1244 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1245 Al(CH3)3 trimethyl aluminum 1A'C3h
1246 C(CH3)3 Tert-butyl radical 2A"C3v
1247 CH2CH(CH3)2 Isobutyl radical 2A'C1
1248 CH3CHCH2CH3 2-Butyl radical 1AC1
1249 CH3CH(CH3)CH3 Isobutane 1A1C3v
1250 CH3CH2CH2CH3 Butane 1AgAnti
1251 CH3CH2CH2CH3 Butane 1AGauche
1252 SiH(CH3)3 trimethylsilane 1A1C3v
1253 Li3N trilithium nitride 1A'D3h
1254 Li3N trilithium nitride 1A1C3v
1255 C2N2 Cyanogen 1ΣgD∞h
1256 C2N2+ Cyanogen cation 2ΠgD∞h
1257 P4 Phosphorus tetramer 1A1Td
1258 As4 Arsenic tetramer 1A1Td
1259 HCCCN Cyanoacetylene 1ΣC∞v
1260 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1261 H2CNCN cyanamide, methylene   
1262 HNCCNH Ethenediimine   
1263 C3H3N acrylonitrile 1A'Cs
1264 C3H3N+ acrylonitrile cation 2A"Cs
1265 CH3N3 methyl azide 1A'Cs
1266 NH2CCNH2 Diaminoacetylene 1AC2
1267 NH2CCNH2 Diaminoacetylene 1A1D2d
1268 NH2CH2CN Aminoacetonitrile 1A'Cs
1269 CH3NHN2+ methyl azide, protonated 1AC1
1270 C2H5CN ethyl cyanide 1A'Cs
1271 CH5N3 Guanidine 1AC1
1272 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1273 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1274 H2NCHCHNH2 diaminoethylene   
1275 CH6N3+ guanidinium 1A1'D3h
1276 CH6N3+ guanidinium 1A1D3
1277 C3H7N Cyclopropylamine 1A'C1
1278 CH7N3 triaminomethane   
1279 C4H8 cyclobutane 1A1D2d
1280 C2H8N2 Ethylenediamine 1AgC2h
1281 CH3NHNHCH3 dimethyl hydrazine 1AC2
1282 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1283 N(CH3)3 Trimethylamine 1A1C3v
1284 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1285 P(CH3)3 trimethylphosphine 1A1C3v
1286 N(SiH3)3 trisilylamine   
1287 As(CH3)3 trimethyl arsine 1A1C3v
1288 (CH3)3NH+ protonated trimethyl amine   
1289 C3H7NH3+ n-propylamine, protonated 1A'Cs
1290 Li2O2 dilithium dioxide   
1291 Na2O2 disodium dioxide   
1292 K2O2 dipotassium dioxide   
1293 C3O Tricarbon monoxide 1ΣC∞v
1294 B2O2 Diboron dioxide 1ΣgD∞h
1295 ONNO NO dimer 1Agtrans C2H
1296 ONNO NO dimer 1A1cis C2V
1297 S2N2 Disulfur dinitride 1AGD2h
1298 CO3 Carbon trioxide 1A1C2v
1299 CO3-- carbonate 1A1'D3h
1300 CS3-- Carbonotrithioate   
1301 NO3 Nitrogen trioxide 2A1'all bonds equal
1302 NO3 Nitrogen trioxide 2B2one long, two short
1303 NO3- nitrate anion 1A1'D3h
1304 NO3+ nitrogen trioxide cation 1A1C2v
1305 NO3+ nitrogen trioxide cation 1A1'D3h
1306 SO3 Sulfur trioxide 1A1'D3h
1307 SO3- Sulfur trioxide anion 2A1pyramidal
1308 SO3- Sulfur trioxide anion 2A2"planar
1309 SO3-- Sulfate dianion   
1310 SO3+ Sulfur trioxide cation 2A2'D3h
1311 SeO3 selenium trioxide 1A1'D3h
1312 S4 Sulfur tetramer   
1313 S4 Sulfur tetramer   
1314 S4 Sulfur tetramer   
1315 HCO3- bicarbonate anion 1A'Cs
1316 HNO3 Nitric acid 1A'Cs
1317 HSO3 Hydroxysulfonyl radical 2AC1
1318 NH2NO2 nitramide 1A'Cs
1319 C3H2O Propadienal   
1320 C3H2O Propadienal   
1321 C2H2O2 Ethanedial 1AgC2h
1322 H2CO3 Carbonic acid 1A1C2v
1323 H2CO3 Carbonic acid   
1324 H2NO3+ Nitric Acid, Protonated 1A1C2v
1325 H2SO3 Sulfurous acid 1A'Cs
1326 H2SO3 Sulfurous acid 1A'Cs
1327 CH3NCO methylisocyante   
1328 HOCH2CN cyanomethanol   
1329 CH3COO- acetate anion 1A'eclipsed
1330 CH3NO2 Methane, nitro- 1A'Cs
1331 CH3ONO Methyl nitrite 1A'C1
1332 NH2COOH Carbamic acid 1A'Cs
1333 NH2COOH Carbamic acid 1AC1
1334 H3BO3 Boric acid 1A'C3h
1335 H3AlO3 Aluminum hydroxide   
1336 H3CO3+ carbonic acid, protonated 1A'C3h
1337 C3H4O 2-Propyn-1-ol 1A'Cs
1338 C3H4O allenol 1A'Cs
1339 C3H4O Cyclopropanone 1A1C2v
1340 C3H4O Methylketene 1A'Cs
1341 CH2CHCHO Acrolein 1A'Cs
1342 NH2CONH2 Urea 1AC2
1343 NH2CONH2 Urea 1A'Cs
1344 NH2CONH2 Urea 1A1C2v
1345 NH2CONH2+ Urea cation 2A2C2
1346 NH2CSNH2 Thiourea 1AC2
1347 C2H4O2 1,3-dioxetane 1AgD2h
1348 CH3COOH Acetic acid 1A'Cs
1349 CH3OCHO methyl formate 1A'Cs
1350 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1351 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1352 NH3COOH+ protonated Carbamic acid 1A'Cs
1353 H2OHCOOH Water formic acid dimer 1 1AC1
1354 H2OHCOOH Water formic acid dimer 2 1AC1
1355 HCOOHH2O Formic acid water dimer 1AC1
1356 CH3COCH2 Acetonyl radical 2A"Cs
1357 CH2C(OH)NH2 1-amino vinyl alchohol   
1358 CH3C(OH)=NH Ethaninidic acid   
1359 CH3CHNOH Acetaldoxime 1A'CS trans
1360 CH3CHNOH Acetaldoxime 1A'CS cis
1361 CH3CONH2 Acetamide 1A'C1
1362 HCONHCH3 N-methylformamide 1A'CS cis
1363 HCONHCH3 N-methylformamide 1A'CS trans
1364 CH3CSNH2 Ethanethioamide   
1365 CH5N2O+ urea, N-protonated 1A'Cs
1366 H2NCOHNH2+ urea, protonated 1A'Cs
1367 C2H5OO ethylperoxy radical 2A'Cs
1368 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1369 C3H5OH Cyclopropanol 1AC1
1370 C3H6O 2-Propen-1-ol 1AC1
1371 C3H6O Acetone enol 1A'Cs
1372 C3H6O Oxetane 1A1C2v
1373 C3H6O Oxetane 1A'Cs
1374 C3H6O Propylene oxide 1AC1
1375 CH3CH2CHO Propanal 1A'Cs
1376 CH3COCH3 Acetone 1A1C2v
1377 C3H6S Thietane 1A'Cs
1378 C3H6S Thiirane, methyl- 1AC1
1379 C2H6O2 1,2-Ethanediol 1AgC2h
1380 CH3OOCH3 dimethylperoxide 1AgC2h
1381 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1382 CH3SSCH3 Disulfide, dimethyl 1AC2
1383 CH3COHCH3+ acetone, protonated   
1384 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1385 C3H7OH 1-Propanol 1A'Cs
1386 C3H7OH 1-Propanol   
1387 CH3CHOHCH3 Isopropyl alcohol 1AC1
1388 CH3OC2H5 Ethane, methoxy- 1A'Cs
1389 C3H7SH 1-Propanethiol 1A'Cs
1390 CH3CHSHCH3 2-Propanethiol 1A'Cs
1391 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1392 H2OCH3OCH3 water dimethylether dimer 1AC1
1393 Li2F2 Lithium fluoride dimer   
1394 Na2Cl2 Disodium dichloride 1AgC2h
1395 C2F2 difluoroacetylene 1ΣgD∞h
1396 C2Cl2 dichloroacetylene 1ΣgC2h
1397 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1398 FNO2 Nitryl fluoride 1A1C2v
1399 FONO Nitrosyl hypofluorite 1A'CS cis
1400 ClNO2 Nitryl chloride 1A1C2v
1401 ClONO chlorine nitrite 1A'CS cis
1402 BrONO Bromine nitrite 1A'CS cis
1403 N2F2 (Z)-Difluorodiazene 1A1C2v
1404 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1405 CF2O Carbonic difluoride 1A1C2v
1406 CF2O+ Carbonic difluoride cation   
1407 COFCl Carbonic chloride fluoride 1A'Cs
1408 CCl2O Phosgene 1A1C2v
1409 Cl2CS Thiophosgene 1A1C2v
1410 COBr2 Carbonic dibromide 1A1C2v
1411 BF3 Borane, trifluoro- 1A'D3h
1412 BF3- Borane, trifluoro- anion 2A1D3h
1413 BF3- Borane, trifluoro- anion 2A1C3v
1414 BF3+ boron trifluoride cation 2A2'D3h
1415 BF3+ boron trifluoride cation 2B2C2v
1416 BF3+ boron trifluoride cation   
1417 AlF3 Aluminum trifluoride 1A1'D3h
1418 BClF2 Chlorodifluoroborane   
1419 AlF2Cl Aluminum chloride difluoride 1A1C2v
1420 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1421 BCl3 Borane, trichloro- 1A1'D3h
1422 BCl3+ Boron Trichloride cation   
1423 GaF3 Gallium trifluoride 1A1'D3h
1424 AlCl3 Aluminum trichloride 1A1'D3h
1425 GaCl3 Gallium trichloride 1A1'D3h
1426 ClO3- chlorate anion 1A1C3v
1427 CF3 Trifluoromethyl radical 2A1C3v
1428 CF3- Trifluoromethyl anion 1A1C3v
1429 CF3+ Trifluoromethyl cation 1A1'D3h
1430 CF2Cl difluorochloromethyl radical   
1431 SiF3 Silicon trifluoride radical 2A1C3v
1432 SiF3+ Silicon trifluoride cation 1A1'D3h
1433 CFCl2 dichlorofluoromethyl radical   
1434 CCl3 Trichloromethyl radical 2A1C3
1435 CCl3- Trichloromethyl anion 1A1C3v
1436 CCl3+ Trichloromethyl cation 1A1'D3h
1437 SiCl3 trichlorosilyl radical 2A1C3v
1438 SiCl3+ trichlorosilyl cation 1A1'D3h
1439 CBr3 tribromomethyl radical   
1440 FOOF Perfluoroperoxide 1AC2
1441 ClO2F Chloryl fluoride 1A'Cs
1442 F2SO Thionyl Fluoride 1A'Cs
1443 ClOOCl Dichlorine dioxide 1AC2
1444 FSSF Difluorodisulfane 1AC2
1445 S2F2 Thio-thionyl fluoride 1A'Cs
1446 SOCl2 thionyl chloride 1A'Cs
1447 SSCl2 Thiothionyl chloride   
1448 SeOCl2 selenium oxychloride 1A'Cs
1449 NF3 Nitrogen trifluoride 1A1C3v
1450 NF3- Nitrogen trifluoride anion 2A1C3v
1451 NF3- Nitrogen trifluoride anion 2ACs
1452 NF3+ Nitrogen trifluoride cation 2A1C3v
1453 PF3 Phosphorus trifluoride 1A1C3v
1454 NCl3 nitrogen trichloride 1A1C3v
1455 AsF3 Arsenic trifluoride 1A1C3v
1456 PCl3 Phosphorus trichloride 1A1C3v
1457 AsCl3 Arsenous trichloride 1A1C3v
1458 NBr3 Nitrogen Tribromide 1A1C3v
1459 PBr3 Phosphorus tribromide 1A1C3v
1460 ClSSCl Disulfur dichloride 1AC2
1461 ClF3 Chlorine trifluoride 1A1'D3h
1462 ClF3 Chlorine trifluoride 1A1C2v
1463 BrF3 Bromine trifluoride 1A1C2v
1464 HClO3 Chloric Acid 1A'Cs
1465 HClO3 Chloric Acid 1AC1
1466 CHF3 Methane, trifluoro- 1A1C3v
1467 CHF2Cl difluorochloromethane 1A'Cs
1468 SiHF3 trifluorosilane   
1469 CHFCl2 fluorodichloromethane 1A'Cs
1470 CDCl3 trichloromethane-d 1A1C3v
1471 CHCl3 Chloroform 1A1C3v
1472 CHBrF2 Methane, bromodifluoro- 1A'Cs
1473 SiHCl3 Trichlorosilane 1A1C3v
1474 CHFClBr fluorochlorobromomethane 1AC1
1475 CHBrCl2 Methane, bromodichloro- 1A'Cs
1476 CHBr2F dibromofluoromethane   
1477 CHClBr2 Methane, dibromochloro- 1A'Cs
1478 CHBr3 bromoform 1A1C3v
1479 NF3H+ protonated nitrogen trifluoride 1A1C3v
1480 AsF3H+ Arsenic trifluoride, protonated   
1481 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1482 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1483 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1484 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1485 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1486 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1487 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1488 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1489 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1490 C2H2Br2 1,1-dibromoethene   
1491 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1492 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1493 CH3COF Acetyl fluoride 1A'NULL
1494 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1495 CH3COCl Acetyl Chloride 1A'Cs
1496 C2H4F2 1,2-difluoroethane 1AgC2H anti
1497 C2H4F2 1,2-difluoroethane 1AC2 gauche
1498 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1499 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1500 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1501 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1502 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1503 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1504 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1505 CH2BrCH2Cl 1-bromo-2-chloroethane   
1506 CH2BrCH2Cl 1-bromo-2-chloroethane   
1507 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1508 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1509 CH2CHCH2F Allyl Fluoride   
1510 CH2CHCH2F Allyl Fluoride   
1511 CH3CHCHF trans-1-Fluoro-1-propene   
1512 C3H5Cl 1-Propene, 3-chloro- 1AC1
1513 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1514 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1515 CH2FCH2OH 2-fluoroethanol   
1516 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1517 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1518 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1519 CH2FCH2CH3 1-Fluoropropane   
1520 CH3CHFCH3 2-Fluoropropane 1A'Cs
1521 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1522 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1523 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1524 CH3CH2CH2Br n-propyl bromide 1A'Cs
1525 CH3CHBrCH3 i-propyl bromide 1A'Cs
1526 B5H9 pentaborane9   
1527 C5H5 cyclopentadienyl radical 2B1C2v
1528 C5H5- cylopentadienyl anion 1A1'D5h
1529 C5H6 1,3-Cyclopentadiene 1A1C2v
1530 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1531 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1532 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1533 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1534 C5H6 Cyclopropylacetylene 1A'C1
1535 C5H6 Propellane 1A1D3h
1536 C5H7 1,3-pentadienyl radical 2B1C2v
1537 C5H7 cyclopentenyl radical 2A2C2v
1538 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1539 C5H8 1,2-Pentadiene 1A'C1
1540 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1541 C5H8 1,3-Pentadiene, (E)- 1A'C1
1542 C5H8 1,4-Pentadiene 1AC2
1543 C5H8 1-pentyne 1A'Cs
1544 C5H8 2,3-Pentadiene 1AC1
1545 C5H8 Bicyclo[1.1.1]pentane   
1546 C5H8 Cyclobutane, methylene- 1A'Cs
1547 C5H8 Cyclopentene 1A'Cs
1548 C5H8 Ethenylcyclopropane 1A'Cs
1549 CH3CCCH2CH3 2-Pentyne   
1550 C5H10 1-Butene, 2-methyl- 1AC1
1551 C5H10 2-Butene, 2-methyl- 1A'Cs
1552 C5H10 2-Pentene, (E)- 1A'Cs
1553 C5H10 2-Pentene, (Z)- 1AC1
1554 C5H10 Cyclopentane 1AC1
1555 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1556 CH2CHCH2CH2CH3 1-pentene 1AC1
1557 CH2CHCH2CH2CH3 1-pentene 1AC1
1558 C5H12 Butane, 2-methyl- 1AC1
1559 C5H12 Pentane 1A1C2v
1560 C5H12 Propane, 2,2-dimethyl- 1A1Td
1561 Si(CH3)4 tetramethylsilane 1A1Td
1562 N2O3 Dinitrogen trioxide 1A'Cs
1563 C3H2N2 Malononitrile 1A1Cs
1564 CH2N4 1H-Tetrazole 1A'Cs
1565 C3H3N2 imidazolyl radical 2B1C2v
1566 C3H3N2- imidizolyl anion 1A1C2v
1567 C4H4N pyrrolide radical 2A2C2v
1568 C4H4N- pyrrolide anion 1A1C2v
1569 C3H4N2 1H-Imidazole 1A'Cs
1570 C3H4N2 1H-Pyrazole 1A'Cs
1571 C3H4N2 2H-Imidazole 1A1C2v
1572 C3H4N2 4H-Imidazole 1A'Cs
1573 C4H5N (E)-2-Butenenitrile 1A'Cs
1574 C4H5N (Z)-2-Butenenitrile 1A'Cs
1575 C4H5N Cyclopropanecarbonitrile 1A'Cs
1576 C4H5N Pyrrole 1A1C2v
1577 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1578 C4H6N+ pyrrole, beta-protonated 1A'Cs
1579 C4H6N+ pyrrole, protonated 1A1C2v
1580 C3H6N2 3-Aminopropionitrile 1A'Cs
1581 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1582 CH3CH2CH2CN Butanenitrile 1A'Cs
1583 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1584 C5H8 Spiropentane 1A1D2d
1585 C4H9N Cyclobutylamine 1A'Cs
1586 C4H9N Pyrrolidine 1A'Cs
1587 C3H10N2 1,2-Diaminopropane 1AC1
1588 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1589 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1590 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1591 NH(C2H5)2 diethylamine 1A'Cs
1592 C3O2 Carbon suboxide 1ΣGD∞h
1593 C3O2+ Carbon suboxide cation 2ΠUD∞h
1594 B2O3 diboron trioxide   
1595 MgCO3 Magnesium Carbonate 1A1C2v
1596 BeCO3 Beryllium Carbonate 1A1C2v
1597 CaCO3 Calcium Carbonate 1A1C2v
1598 ONONO Nitrosyl nitrite 1A1C2v
1599 PO4--- phosphate 1A1Td
1600 SO4-- sulfate 1A1Td
1601 HSO4- bisulfate anion 1A'Cs
1602 CHOOCHO diformyl ether   
1603 H2SO4 Sulfuric acid 1AC1
1604 H2SeO4 Selenic acid 1AC2
1605 C3H3NO Isoxazole 1A'Cs
1606 C3H3NO Oxazole 1A'Cs
1607 C3H3NS Thiazole   
1608 CH3NO3 Methyl nitrate 1A'Cs
1609 H3PO4 Phosphoric Acid 1AC3
1610 C4H4O Furan 1A1C2
1611 CH3COCCH 3-butyn-2-one 1A'Cs
1612 C4H4S Thiophene 1A1C2v
1613 C4H4Se selenophene   
1614 C3H4O2 β–Propiolactone 1A'Cs
1615 C3H4O2 2-Propenoic acid 1A'Cs
1616 C3H4O2 Methyl glyoxal 1A'Cs
1617 C3H4O2 propanedial 1AC1
1618 C3H4O2 propenalol 1A'Cs
1619 HOCHCCHOH allenediol 1AC2
1620 C2H4O3 1,2,3-trioxolane 1A'Cs
1621 C2H4O3 trioxolane124 1AC2
1622 HOCH2COOH Hydroxyacetic acid 1ACs
1623 CH2CHCONH2 Acrylamide 1ACs
1624 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1625 CH3OCH2CN Methoxyacetonitrile 1AC1
1626 CH5N3S Hydrazinecarbothioamide 1AC1
1627 H2NCH2COOH Glycine 1A'Cs
1628 CH3SO2NH2 methanesulfonamide 1A'Cs
1629 C4H6O cis-2-butenal 1ACs
1630 C4H6O Cyclobutanone 1A1C2v
1631 C4H6O Furan, 2,3-dihydro- 1AC1
1632 C4H6O Furan, 2,5-dihydro- 1A1Cs
1633 CH2CHOCHCH2 Vinyl ether 1A1C2v
1634 CH2CHOCHCH2 Vinyl ether 1AC1
1635 CHOCHCHCH3 2-Butenal 1A'Cs
1636 C4H6S Thiophene, 2,3-dihydro- 1AC1
1637 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1638 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1639 CH2CHSCHCH2 Divinyl sulfide   
1640 C2H6N2O Urea, methyl- 1AC1
1641 C3H6O2 1,3-Dioxolane 1AC2
1642 CH3COOCH3 methyl acetate 1A'Cs
1643 HCOOC2H5 Ethyl formate 1A'Cs
1644 C2H6O2S Dimethyl sulfone 1A1C2v
1645 CH3SSSCH3 dimethyl trisulfide 1AC2
1646 C3H7NO dimethylformamide 1A'Cs
1647 C3H7NO dimethylformamide 1AC1
1648 C3H7NO dimethylformamide 1A'CS methyls geared
1649 C3H7NO Propanamide 1A'C1
1650 C2H3OC2H5 Ethene, ethoxy- 1AC1
1651 C4H8O Cyclobutanol 1A'C1
1652 C4H8O Furan, tetrahydro- 1AC2
1653 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1654 CH3COCH2CH3 2-Butanone 1A'Cs
1655 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1656 CHOCH2CH2CH3 Butanal 1A'Cs
1657 C4H8S Thiophene, tetrahydro- 1AC1
1658 C3H8O2 1,3-Propanediol 1A1C1
1659 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1660 C3H8O2 Methane, dimethoxy- 1AC2
1661 C3H8O2 Methane, dimethoxy- 1A1C2v
1662 C3H8O2 Propylene glycol 1AC1
1663 C3H8S2 1,3-Propanedithiol 1A1C1
1664 C4H10O 1-Butanol 1A'Cs
1665 C4H10O 1-Propanol, 2-methyl- 1AC1
1666 C4H10O 2-Butanol, (.+/-.)- 1AC1
1667 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1668 C4H10O Ethoxy ethane 1A1C2v
1669 C4H10O Methyl propyl ether 1AC1
1670 C4H10O Propane, 2-methoxy- 1A'Cs
1671 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1672 C2H5SC2H5 Diethyl sulfide 1A1C2v
1673 C4H9SH 1-Butanethiol   
1674 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1675 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1676 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1677 FNO3 Fluorine nitrate 1A'Cs
1678 ClONO2 Chlorine nitrate 1A'Cs
1679 BrONO2 Bromine nitrate 1A'Cs
1680 ClO4- perchlorate anion 1A1Td
1681 BF4- tetrafluoroboron anion 1A1Td
1682 ClFO3 Perchloryl fluoride 1A1Cs
1683 SO2F2 Sulfuryl fluoride 1A1C2v
1684 SO2Cl2 Sulfuryl chloride 1A1C2v
1685 F3NO Nitrogen trifluoride oxide 1A1C3v
1686 F3PO Phosphoryl fluoride 1A1C3v
1687 Cl3PO Phosphoryl chloride 1A1C3v
1688 CF4 Carbon tetrafluoride 1A1Td
1689 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1690 SiF4 Silicon tetrafluoride 1A1Td
1691 CF2Cl2 difluorodichloromethane 1A1C2v
1692 CFCl3 Trichloromonofluoromethane 1A1C3v
1693 CF3Br Bromotrifluoromethane 1A1C3v
1694 GeF4 Germanium tetrafluoride 1A1Td
1695 CCl4 Carbon tetrachloride 1A1Td
1696 SiCl4 Silane, tetrachloro- 1A1Td
1697 CBrCl2F bromodichlorofluoromethane   
1698 CBrCl3 Methane, bromotrichloro- 1A1C3v
1699 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1700 GeCl4 Germanium Tetrachloride 1A1Td
1701 CBr2ClF dibromochlorofluoromethane   
1702 CBr2Cl2 dibromodichloromethane 1A1C2v
1703 CFBr3 fluorotribromomethane 1A1C3v
1704 CBr3Cl tribromochloromethane 1A1C3v
1705 CBr4 Carbon tetrabromide 1A1Td
1706 SiBr4 Silicon tetrabromide 1A1Td
1707 ClOF3 Chlorine trifluoride oxide 1A'Cs
1708 SF4 Sulfur tetrafluoride 1A1C2v
1709 SeF4 Selenium tetrafluoride   
1710 SCl4 Sulfur tetrachloride   
1711 C2HF3 Trifluoroethylene 1A'Cs
1712 C2HF3+ Trifluoroethylene cation 2A"Cs
1713 CHClCCl2 Trichloroethylene 1A'Cs
1714 HClO4 perchloric acid 1ACs
1715 HSO3F Fluorosulfonic acid 1AC1
1716 CH2ClCCCl 1,3-dichloropropyne   
1717 CHClCCHCl 1,3-dichloroallene   
1718 CHCl2CCH 3,3-dichloropropyne   
1719 CHCl2CHO dichloroacetaldehyde 1AC1
1720 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1721 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1722 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1723 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1724 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1725 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1726 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1727 SiCl3CH3 methyltrichlorosilane 1A1C3v
1728 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1729 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1730 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1731 CH2FCH2CH2F 1,3-difluoropropane   
1732 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1733 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1734 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1735 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1736 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1737 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1738 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1739 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1740 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1741 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1742 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1743 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1744 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1745 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1746 C2H2N2O Furazan   
1747 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1748 NH3BF3 Amminetrifluoroboron 1A1C3v
1749 C6H2 hexatriyne 1ΣgD∞h
1750 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1751 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1752 C6H4 Benzyne 1A1C2v
1753 C6H5 phenyl 2A1C2v
1754 C6H6 Prismane   
1755 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1756 C6H6 2,4-Hexadiyne 1A1'D3h
1757 C6H6 Benzene 1A1gD6h
1758 C6H6 Benzvalene 1A1C2v
1759 C6H6 Dewar Benzene   
1760 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1761 C6H6 Trimethylenecycopropane 1A'D3h
1762 C6H6+ Benzene cation   
1763 C6H7+ benzene, protonated 1A1C2v
1764 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1765 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1766 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1767 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1768 C6H8 1,4-Cyclohexadiene 1AgC2v
1769 C6H8 3-Methylenecyclopentene 1AC1
1770 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1771 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1772 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1773 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1774 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1775 C6H10 1,4-Hexadiene, (E)- 1AC1
1776 C6H10 1,4-Hexadiene, (Z)- 1AC1
1777 C6H10 1,5-Hexadiene 1AgC2
1778 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1779 C6H10 1-Hexyne 1A'Cs
1780 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1781 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1782 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1783 C6H10 2-Hexyne 1A'C1
1784 C6H10 3-Hexyne 1A1C2v
1785 C6H10 cyclohexene 1AC2
1786 C6H10 Cyclopentene, 1-methyl- 1AC1
1787 C6H10 Cyclopentene, 3-methyl- 1AC1
1788 C6H10 Cyclopentene, 4-methyl- 1AC1
1789 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1790 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1AgC2h
1791 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1792 C6H12 (E)-2-Hexene 1A'Cs
1793 C6H12 (E)-2-Hexene 1AC1
1794 C6H12 (E)-2-Hexene 1A'Cs
1795 C6H12 (E)-3-methylpent-2-ene 1AC1
1796 C6H12 (E)-hex-3-ene 1AGCi
1797 C6H12 (Z)-3-methylpent-2-ene 1AC1
1798 C6H12 (Z)-hex-2-ene 1AC1
1799 C6H12 (Z)-hex-3-ene 1AC2
1800 C6H12 2,3-dimethylbut-1-ene 1A'C2
1801 C6H12 3-methylenepentane 1AC1
1802 C6H12 Cyclohexane 1A1gChair
1803 C6H12 Cyclohexane 1Atwist boat
1804 C6H12 Cyclopentane, methyl- 1AC1
1805 C6H12 Ethylcyclobutane 1AC1
1806 C6H12 hex-1-ene 1A'Cs
1807 C6H14 Butane, 2,2-dimethyl- 1A'C1
1808 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1809 C6H14 Hexane 1AgC2h
1810 C6H14 Pentane, 2-methyl- 1AC1
1811 C6H14 Pentane, 3-methyl- 1A'Cs
1812 C4N2 2-Butynedinitrile 1ΣgD∞h
1813 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1814 C4H2N2 Fumaronitrile 1AgC2h
1815 C2H2N4 sym-tetrazine 1AgD2h
1816 C3H3N3 1,3,5-Triazine 1A1'D3h
1817 CH3N5 5-Aminotetrazole 1AC1
1818 C4H4N2 1,3-Diazine 1A1C2v
1819 C4H4N2 Pyrazine 1AgD2h
1820 C4H4N2 Pyridazine 1A1C2v
1821 C4H4N2 Succinonitrile 1AgC2h
1822 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1823 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1824 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1825 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1826 C5H5N Pyridine 1A1C2v
1827 B3N3H6 borazine 1A1'D3h
1828 C6H6 Fulvene 1A1C2v
1829 C5H6N+ Pyridinium 1A1C2v
1830 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1831 C5H7N (E)-2-Pentenenitrile 1A'Cs
1832 C5H7N (E)-3-Pentenenitrile 1AC1
1833 C5H7N (Z)-2-Pentenenitrile 1AC1
1834 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1835 C5H7N Cyclobutanecarbonitrile 1A'Cs
1836 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1837 C5H9N Butanenitrile, 2-methyl- 1AC1
1838 C5H9N Pentanenitrile 1A'Cs
1839 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1840 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1841 C5H11N Cyclopentanamine 1A'Cs
1842 C5H11N Piperidine 1A'NH equatorial
1843 C5H11N Piperidine 1A'NH axial
1844 C4H12N2 1,2-Butanediamine 1AC1
1845 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1846 Li2CO3 Lithium Carbonate 1A1C2v
1847 C2O4-- oxalate anion 1AgD2h
1848 C2O4-- oxalate anion 1A1D2d
1849 MgSO4 Magnesium Sulfate 1A1C2v
1850 N2O4 Dinitrogen tetroxide 1AgD2d
1851 C3H2O3 vinylene carbonate   
1852 C2H2O4 Oxalic Acid 1AgC2h
1853 C2H3NO3 Oxamic acid 1A'H out
1854 C2H3NO3 Oxamic acid 1A'H in
1855 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1856 C2H4N2O2 Oxalamide 1AgC2h
1857 C2H4N2S2 Ethanedithioamide 1AGC2h
1858 C2H4CO3 Ethylene carbonate 1A1C2v
1859 C2H4CO3 Ethylene carbonate 1AC2
1860 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1861 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1862 C4H5NO 3-Methylisoxazole 1AC1
1863 C4H5NO Isoxazole, 5-methyl- 1AC1
1864 C4H5NS 4-Methylthiazole 1AC1
1865 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1866 C5H6O 2H-Pyran   
1867 C5H6O Pentadienal   
1868 C5H6S Thiophene, 2-methyl- 1A'Cs
1869 C5H6S Thiophene, 3-methyl- 1A'Cs
1870 C4H6O2 γ–Butyrolactone 1AC1
1871 C4H6O2 2,3-Butanedione 1AgC2h
1872 C4H6O2 2,3-Butanedione 1AC2
1873 C4H6O2 2,3-Butanedione 1AgCi
1874 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1875 C4H6O2 Crotonic Acid 1A'Cs
1876 C4H6OS 2,3-dihydrothiophene-2-ol 1AC1
1877 C4H6OS 2,5-dihydrothiophene-3-ol 1AC1
1878 C4H6OS 4,5-dihydrothiophene-2-ol 1AC1
1879 C4H6OS 4,5-dihydrothiophene-3-ol 1AC1
1880 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1881 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1882 C4H6OS Vinyl sulfoxide 1A'Cs
1883 CH6N4S Carbonothioic dihydrazide 1AC2
1884 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1885 C2H6N2O2 Dimethylnitroamine 1AC1
1886 C3H6O3 1,3,5-Trioxane 1A1C1
1887 C3H6S3 1,3,5-Trithiane 1A1C3v
1888 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1889 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1890 C4H7NO 2-Pyrrolidinone 1AC1
1891 C4H7NO Ethoxyacetonitrile 1A'Cs
1892 C4H7NO Methacrylamide 1AC1
1893 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1894 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
1895 C3H7ONO Propyl nitrite 1A'Cs
1896 C3H7ONO Propyl nitrite 1AC1
1897 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1898 CH3CH(NH2)COOH Alanine 1AC1
1899 CH3NHCH2COOH Sarcosine 1AC1
1900 NH2CH2CH2COOH β–alanine 1AC1
1901 NH2COOC2H5 Urethane 1AC1
1902 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1903 C5H8O Cyclopentanone 1AC2
1904 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1905 C5H8O Methyl cyclopropyl ketone 1A'Cs
1906 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1907 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1908 NH2CONHC2H5 Urea, ethyl- 1AC1
1909 C4H8O2 1,3-Dioxane 1A'Cs
1910 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1911 C4H8O2 1,4-Dioxane 1AgC2h
1912 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1913 C4H8O2 Ethyl acetate 1A'Cs
1914 C4H8OS s-Ethyl thioacetate 1AC1
1915 C3H8O3 1,2,3-Propanetriol 1AC1
1916 C3H8O2S (Methylsulfonyl)ethane 1AC1
1917 C4H9NO Butanamide 1AC1
1918 C4H9NO Propanamide, 2-methyl- 1AC1
1919 C5H10O 2-Butanone, 3-methyl- 1AC1
1920 C5H10O 2H-Pyran, tetrahydro- 1A'C1
1921 C5H10O 2-methylbutyraldehyde 1AC1
1922 C5H10O 2-Pentanone 1A'Cs
1923 C5H10O 3-Pentanone 1A1C2v
1924 C5H10O Cyclopentanol 1AC1
1925 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
1926 C5H10O Pentanal 1A'C1
1927 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1928 C5H10S 3-Ethylthio-1-propene 1A'C1
1929 C5H10S Cyclopentanethiol 1AC1
1930 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
1931 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
1932 C4H10O2 1,1-Dimethoxyethane 1A'Cs
1933 C4H10O2 1,3-Butanediol 1AC1
1934 C4H10O2 1,4-Butanediol 1AgC2h
1935 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
1936 C4H10OS Diethyl sulfoxide 1AC1
1937 C4H10S2 1,4-Butanedithiol 1AgC2h
1938 C4H11NO Diethylhydroxylamine 1A'Cs
1939 C5H12O 1-Butanol, 2-methyl- 1AC1
1940 C5H12O 1-Butanol, 3-methyl- 1A'Cs
1941 C5H12O 1-Pentanol 1A'Cs
1942 C5H12O 2-Butanol, 3-methyl- 1AC1
1943 C5H12O 2-Pentanol 1AC1
1944 C5H12O 3-Pentanol 1AC1
1945 C5H12O Butane, 1-methoxy- 1A'Cs
1946 C5H12O Propane, 1-ethoxy- 1A'Cs
1947 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
1948 C5H12S 1-Butanethiol, 2-methyl- 1AC1
1949 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
1950 C5H12S 1-Pentanethiol 1A'C1
1951 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
1952 C5H12S 2-Butanethiol, 3-methyl- 1AC1
1953 C5H12S Butane, 1-(methylthio)- 1A'Cs
1954 C5H12S Ethyl propyl sulfide 1A'Cs
1955 C5H12S Propane, 2-(ethylthio)- 1A'C1
1956 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
1957 C4F2 difluorobutadiyne   
1958 ClCOClCO Oxalyl chloride 1AGC2h
1959 CF3CN Acetonitrile, trifluoro- 1A1C3v
1960 B2F4 Diboron tetrafluoride 1AGD2h
1961 B2F4 Diboron tetrafluoride 1A1D2d
1962 B2Cl4 Diboron tetrachloride 1A1D2
1963 C2F4 Tetrafluoroethylene 1AgD2h
1964 C2ClF3 Ethene, chlorotrifluoro-   
1965 CF2CCl2 difluorodichloroethylene 1A1C2v
1966 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1967 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1968 C2Cl4 Tetrachloroethylene 1AgD2h
1969 C2Br4 tetrabromoethene   
1970 CF3OF Trifluoromethylhypofluorite 1A'Cs
1971 SiF5- silicon pentafluoride anion   
1972 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1973 PF5 Phosphorus pentafluoride 1A1'D3h
1974 AsF5 Arsenic pentafluoride 1A1'D3h
1975 PCl5 Phosphorus pentachloride 1A1'C4v
1976 SF5+ pentafluoro sulfur cation 1A1'D3h
1977 BrF5 bromine pentafluoride 1A1C4v
1978 ClF5 chlorinepentafluoride 1A1C4v
1979 CF3CHO trifluoroacetaldehyde 1A'Cs
1980 CCl3CHO trichloroacetaldehyde 1A'Cs
1981 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1982 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1983 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1984 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1985 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1986 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1987 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1988 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1989 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1990 C4H3ClO Furan, 2-chloro 1A'Cs
1991 C4H3ClO Furan,3-chloro 1A'Cs
1992 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
1993 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
1994 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
1995 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
1996 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
1997 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
1998 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
1999 C5H11Cl Pentane, 1-chloro- 1A'Cs
2000 C4H8O2 Butanoic acid 1AC1
2001 C6H5CH2 benzyl radical 2B1Cs
2002 C7H7 cycloheptatrienyl radical 2A2C2v
2003 C7H7+ cycloheptatrienyl cation 1A1'D7h
2004 C6H5CH3 toluene 1A'Cs
2005 C7H8 Norbornadiene 1A1C2v
2006 C7H12 Norbornane 1A1C2v
2007 C7H14 cycloheptane 1AC2
2008 C7H16 2-methylhexane 1AC1
2009 C7H16 3-methylhexane 1AC1
2010 C7H16 3-methylhexane   
2011 C7H16 heptane 1A1C2v
2012 CH(CN)3 tricyanomethane   
2013 HN=C=C(CN)2 Dicyanoketenimine   
2014 C6H7N 2-Methylpyridine 1A'Cs
2015 C6H5NH2 aniline 1A'Cs
2016 C6H15N triethylamine 1AC3
2017 N2O5 Dinitrogen pentoxide 1A'Cs
2018 N2O5 Dinitrogen pentoxide  C2
2019 C4H2O3 Maleic Anhydride 1A1C2v
2020 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2021 C5H4O2 furfural 1A'OCCO cis
2022 C5H4O2 furfural 1A'OCCO trans
2023 C6H5O phenoxy radical 2B1C2v
2024 C5H5NO 2(1H)-Pyridinone 1A'Cs
2025 C5H5NO 2(3H)-Pyridinone 1ACs
2026 C5H5NO 2(5H)-Pyridinone 1A'Cs
2027 C5H5NO 2-Pyridinol 1A'Cs
2028 C5H5NO 3(2H)-Pyridinone 1A'Cs
2029 C5H5NO 3(4H)-Pyridinone 1A'C1
2030 C5H5NO 3(6H)-Pyridinone 1A'Cs
2031 C5H5NO 3-Pyridinol 1A'Cs
2032 C5H5NO 4(1H)-Pryidinone 1A'Cs
2033 C5H5NO 4(3H)-Pryidinone 1A'Cs
2034 C5H5NO 4-Pyridinol 1A'Cs
2035 C6H5OH phenol 1A'Cs
2036 C6H6O 2,4-Cyclohexadienone 1ACs
2037 C6H6O 2,5-Cyclohexadienone 1A1C2v
2038 HO2CCHNH2CH2OH Serine 1AC1
2039 C5H8O2 Acetylacetone 1AC2
2040 C6H10O cyclohexanone 1A'Cs
2041 C6H12O Oxepane   
2042 C3H7OC3H7 di-n-propyl ether 1A1C2v
2043 C3H7OC3H7 di-n-propyl ether 1AC2
2044 F2CCCF2 tetrafluoroallene   
2045 CF3COO- trifluoro acetate anion 1A'Cs
2046 CF3COF trifluoroacetyl fluoride 1A'Cs
2047 PF6 Hexafluorophosphate neutral 2B2C2v
2048 PF6- Hexafluorophosphate ion 1A1GOh
2049 SF6 Sulfur Hexafluoride 1A1GOh
2050 SeF6 Selenium hexafluoride 1A1GOh
2051 SF5Cl sulfur chloropentafluoride 1A1C4v
2052 CF3CHF2 pentafluoroethane 1A'Cs
2053 C6H5F Fluorobenzene 1A1C2v
2054 C6H5Cl chlorobenzene 1A1C2v
2055 C6H5Br bromobenzene 1A1C2v
2056 C8H6 Calicene 1A1C2v
2057 C6H5CCH phenylacetylene 1A1C2v
2058 C6H5CHCH2 Styrene 1A'Cs
2059 C8H8 cubane 1A1GOh
2060 C8H8 cyclooctatetraene 1A1D2d
2061 C6H5CH2CH3 Ethylbenzene 1A'Cs
2062 CH3C6H4CH3 meta-xylene 1A'Cs
2063 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2064 C8H14 Bicyclo[2.2.2]octane 1A1D3
2065 C8H16 cyclooctane 1A1D4d
2066 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2067 C8H18 Octane 1AGC2h
2068 C6H5CN phenyl cyanide 1A1C2v
2069 C6H12N2 Triethylenediamine 1A1'D3h
2070 C6H12N2 Triethylenediamine 1A1D3
2071 S4N4 Tetrasulfur tetranitride   
2072 S8 Octasulfur 1A1D4d
2073 C6H4O2 parabenzoquinone 1AgD2h
2074 C6H5CHO benzaldehyde 1A'Cs
2075 C6H5OCH3 Anisole 1A'Cs
2076 C5H9NO2 Proline 1AC1
2077 C6H12O2 Hexanoic acid 1A1Cs
2078 C4F4 tetrafluorcyclobutadiene 1AGC2h
2079 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2080 CF3CF2Cl pentafluorochloroethane 1A'Cs
2081 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2082 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2083 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro-   
2084 C2F6 hexafluoroethane 1A1gD3d
2085 C2Cl6 hexachloroethane 1A1gD3d
2086 C6H4F2 orthodifluorobenzene 1A1C2v
2087 C6H4F2 1,4-difluorobenzene 1AgD2h
2088 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2089 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2090 C6H4Cl2 1,4-dichlorobenzene   
2091 C6H5NO nitrosobenzene 1A'Cs
2092 C9H12 n-propyl benzene 1A'Cs
2093 C9H20 Nonane 1A1C2v
2094 C(CN)4 tetracyanomethane 1A1Td
2095 C5H4N4 purine 1ACs
2096 C8H7N Indole 1A'Cs
2097 C3H3N3O3 cyanuric acid 1A1'D3h
2098 C6H5NO2 Nitrobenzene 1A1C2v
2099 C6H5COOH benzoic acid 1A'Cs
2100 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2101 C3F6 hexafluoropropene   
2102 C6H3F3 Benzene trifluoride 123 1A1C2v
2103 C8H18O 1-Octanol   
2104 C10H8 Azulene 1A1C2v
2105 C10H8 naphthalene 1AgD2h
2106 C10H10 bullvalene   
2107 C10H16 adamantane 1A1Td
2108 C6N4 Tetracyanoethylene 1AGD2h
2109 C10H22 Decane 1AGC2h
2110 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2111 C3F8 perfluoropropane 1A1C2v
2112 C12H8 biphenylene 1AgD2h
2113 C12H10 biphenyl 1AD2
2114 C6H12O6 Inositol 1A1GD3d
2115 C6F6 hexafluorobenzene 1A1GD6h
2116 S2F10 disulphur decafluoride   
2117 C14H10 Anthracene 1AgD2h
2118 C12H10N2 azobenzene 1AGC2h

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 HeH Helium hydride heh  
4 Cu Copper atom cu  
5 Cu- Copper atom anion cu-  
6 Cu+ Copper atom cation cu+  
7 KH+ Potassium hydrogen cation kh+  
8 CuH Copper monohydride cuh  
9 Zn Zinc atom zn  
10 Zn- Zinc atom anion zn-  
11 Zn+ Zinc atom cation zn+  
12 TiH Titanium monohydride tih  
13 ZnH Zinc monohydride znh  
14 ZnH+ Zinc, protonated znh+  
15 ZnH2 Zinc hydride znh2  
16 Sc Scandium atom sc  
17 Sc+ Scandium cation sc+  
18 ScH Scandium monohydride sch  
19 ScH+ Scandium monohydride cation sch+  
20 ScH3 Scandium trihydride sch3  
21 Ti Titanium atom ti  
22 Ti- Titanium atom anion ti-  
23 Ti+ Titanium atom cation ti+  
24 Sn Tin atom sn  
25 Sn+ Tin cation sn+  
26 GeH2- germylene anion geh2-  
27 SnH4 Stannane snh4  
28 V Vanadium atom v  
29 V+ Vanadium atom cation v+  
30 Sb Antimony atom sb  
31 SbH Antimony monohydride sbh  
32 SbH3 Stibine sbh3  
33 Cr Chromium atom cr  
34 Te Tellurium atom te  
35 Te+ Tellurium atom cation te+  
36 TeH Telluryl radical teh  
37 H2Te Hydrogen Telluride h2te  
38 Mn Manganese atom mn  
39 I Iodine atom iodine  
40 I- Iodine atom anion iodine-  
41 I+ Iodine atom cation iodine+  
42 HI Hydrogen iodide hi  
43 HI+ Hydrogen iodide cation hi+  
44 H2I+ Iodonium h2i+  
45 Fe Iron atom fe  
46 Xe Xenon atom xe  
47 XeH+ Xenon, protonated xeh+  
48 Co Cobalt atom cobalt  
49 Ni Nickel atom ni  
50 K2 Potassium diatomic k2  
51 Cu2 Copper diatomic cu2  
52 ZnCH2 Zinc methylene znch2  
53 CuCH3 monomethyl copper cuch3  
54 ZnCH3 Zinc monomethyl znch3  
55 C2H5- Ethyl anion c2h5-  
56 CP Carbon monophosphide cp  
57 TiN Titanium mononitride tin  
58 AsN Arsenic mononitride asn  
59 AsP Arsenic monophosphide asp  
60 SbN Antimony nitride sbn  
61 CuO Copper Monoxide cuo  
62 ZnO zinc monoxide zno  
63 ZnS Zinc sulfide zns  
64 ScO Scandium monoxide sco  
65 TiO Titanium monoxide tio  
66 CSe+ Carbon monoselenide cation cse+  
67 VO Vanadium monoxide vo  
68 Te2 Tellurium diatomic te2  
69 HS2 Thiosulfeno radical hs2  
70 HOCH hydroxycarbene hoch  
71 NH3O Ammonia Oxide nh3o  
72 CuF Copper monofluoride cuf  
73 CuCl Copper monochloride cucl  
74 LiI Lithium Iodide lii  
75 NaI Sodium Iodide nai  
76 KI Potassium Iodide ki  
77 TiCl Titanium Monochloride ticl  
78 ZnF Zinc monofluoride znf  
79 ZnF- Zinc monofluoride anion znf-  
80 ZnF+ Zinc monofluoride cation znf+  
81 ZnCl Zinc monochloride zncl  
82 ScF Scandium monofluoride scf  
83 AlI Aluminum monoiodide ali  
84 NBr nitrogen monobromide nbr  
85 SbF Antimony monofluoride sbf  
86 SbCl Antimony monochloride sbcl  
87 IO Iodine monoxide io  
88 ClF- clorine monofluoride anion clf-  
89 IF Iodine monofluoride if  
90 ICl Iodine monochloride icl  
91 IBr Iodine monobromide ibr  
92 I2 Iodine diatomic i2  
93 I2+ Iodine diatomic cation i2+  
94 HOI Hypoiodous acid hoi  
95 FHF Hydrogen difluoride fhf  
96 CD3F methylfluoride-d3 cd3f  
97 CH3Cl+ Methyl chloride cation ch3cl+  
98 CH3I methyl iodide ch3i  
99 SiH3I Silyl Iodide sih3i  
100 Zn(CH3)2 dimethyl zinc dmz  
101 CuCN Copper cyanide cucn  
102 NH2BHNH2 diaminoborane nh2bhnh2  
103 NH2CH2NH3+ diaminoethane, protonated pdam  
104 PPO Phosphorus oxide phosphide ppo  
105 CS2- Carbon disulfide anion cs2-  
106 TiO2 Titanium dioxide tio2  
107 SCTe Carbon sulfide Telluride scte  
108 AsO2 Aresenic dioxide aso2  
109 TeO2 Tellurium Dioxide teo2  
110 CS2H+ Carbon disulfide, protonated cs2h+  
111 HNNO nitrosoazane hnno  
112 HCOO formate neutral radical hcoo  
113 H2O3 Hydrogen trioxide h2o3  
114 NH3CHO+ Formamide, N-Protonated nh3cho+  
115 CuF2 Copper difluoride cuf2  
116 ZnF2 Zinc difluoride znf2  
117 ZnCl2 Zinc dichloride zncl2  
118 INO Nitrosyl iodide ino  
119 SF2- sulfur difluoride anion sf2-  
120 I3- triiodide i3-  
121 HOClO Chlorous acid hoclo  
122 CH2FI fluoroiodomethane ch2fi  
123 CH2ClI chloroiodomethane ch2cli  
124 CH2BrI bromoiodomethane ch2bri  
125 CH2I2 Diiodomethane ch2i2  
126 CH2CHF+ fluoroethene cation ch2chf+  
127 CH3SiFH2 fluoromethylsilane ch3sifh2  
128 C2H5I Ethyl iodide c2h5i  
129 XeF2 Xenon difluoride xef2  
130 B(CH3)3 trimethylborane bme3  
131 C3H7N Azetidine azet  
132 TeO3 Tellurium trioxide teo3  
133 C2H2CO cyclopropenone c2h2co  
134 HCCCHO 2-propynal hcccho  
135 C2H2O2+ Ethanedial cation c2h2o2+  
136 H2CS3 thiocarbonic acid h2cs3  
137 C2H3NO Nitrosoethylene c2h3no  
138 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
139 CH3COCH3- acetone anion ch3coch3-  
140 CH3CSCH3 Thioacetone ch3csch3  
141 CH3SOCH3 Dimethyl sulfoxide dmso  
142 Na2F2 Sodium Fluoride Dimer na2f2  
143 ScF3 Scandium trifluoride ScF3  
144 BBr3 Boron tribromide bbr3  
145 AlBr3 Aluminum Bromide albr3  
146 ClO3 Chlorine trioxide clo3  
147 BrO3- Bromate anion bro3-  
148 SbF3 Antimony Trifluoride sbf3  
149 SbCl3 Antimony Trichloride sbcl3  
150 AsBr3 Arsenic tribromide asbr3  
151 NI3 Nitrogen triiodide ni3  
152 SF3 Sulfur trifluoride sf3  
153 IF3 iodone trifluoride if3  
154 CHF2I difluoroiodomethane chf2i  
155 CHFClI fluorochloroiodomethane chfcli  
156 CHCl2I dichloroiodomethane chcl2i  
157 CHI3 Iodoform chi3  
158 CH2FCHO Fluoroacetaldehyde ch2fcho  
159 CH2CFCH3 2-fluoropropene 2fpro  
160 C3H9O+ trimethyl oxonium cation c3h9o+  
161 C5H8 1,3-Pentadiene, (Z)- c1574410  
162 C2H3N3 1H-1,2,4-Triazole c288880  
163 C4H5N 2H-pyrrole pyrrole2  
164 C4H5N 3H-pyrrole pyrrole3  
165 CH2CHCH2CN Allylcyanide ch2chch2cn  
166 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
167 NC4H12+ tetramethyl ammonium cation nc4h12+  
168 HOONO2 peroxy nitric acid hoono2  
169 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
170 C3H2O2 Propiolic acid c3h2o2  
171 CHOCOOH oxo acetic acid oaa  
172 CH3C(O)OO acetyl peroxy radical ch3coo2  
173 C4H4O+ Furan cation furan+  
174 CH3CH2COOH Propanoic Acid propanoic  
175 C4H10O+ 1-Butanol cation butanol1+  
176 TiCl4 Titanium tetrachloride ticl4  
177 TiF4 Titanium tetrafluoride tif4  
178 CCl4+ Carbon tetrachloride cation ccl4+  
179 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
180 CF3I trifluoroiodomethane cf3i  
181 CCl3I trichloroiodomethane ccl3i  
182 CFClBrI fluorochlorobromoiodomethane cfclbri  
183 CF2I2 difluorodiiodomethane cf2i2  
184 CCl2I2 dichlorodiiodomethane ccl2i2  
185 CBr3I tribromoiododmethane cbr3i  
186 GeBr4 Germanium tetrabromide gebr4  
187 CI4 tetraiodomethane ci4  
188 SiI4 silicon tetraiodide sii4  
189 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
190 CF3OH trifluoromethanol cf3oh  
191 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
192 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
193 NH3BCl3 Amminetrichloroboron nh3bcl3  
194 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
195 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
196 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
197 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
198 C4H9F 1-fluorobutane butaf1  
199 CH3CHFCH2CH3 2-fluorobutane butaf2  
200 XeF4 Xenon tetrafluoride xef4  
201 C6H5- phenyl anion phenyl-  
202 C6H6 3,4-Dimethylenecyclobutene cb34m  
203 C6H8 1,3-Cyclohexadiene cyhexadiene13  
204 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
205 C6H12 2,3-dimethyl-but-2-ene tmeet  
206 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
207 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
208 C5H5N E-2,4-pentadienenitrile bdcn  
209 Na2CO3 Sodium Carbonate na2co3  
210 C4H4O2 2(5H)-Furanone furanone  
211 C2H4O4 Formic acid dimer fadimer  
212 C5H6O 2-methylfuran furan2m  
213 C5H6O 3-Methylfuran furan3m  
214 C5H12S 2-Butanethiol, 2-methyl- c1679090  
215 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
216 C2F4+ Tetrafluoroethylene cation c2f4+  
217 C2FCl3 fluorotrichloroethene c2fcl3  
218 SF5 Sulfur pentafluoride sf5  
219 SbCl5 Antimony pentachloride sbcl5  
220 IF5 pentafluoroiodine if5  
221 CF3COOH trifluoroacetic acid cf3cooh  
222 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
223 C7H8 cycloheptatriene cht  
224 C7H8 Quadricyclane qucy  
225 C6H13N 2-Methylpiperidine pip2m  
226 C6H13N cyclohexanamine cham  
227 C6H5SH Benzenethiol phsh  
228 C4H8O2S Sulfolane sulfolane  
229 C7H10 Norbornene norbornene  
230 CH(C2H3)3 trivinyl methane tvm  
231 C6H12O hexanal c6h12o  
232 CF3COCl trifluoroacetyl chloride cf3cocl  
233 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
234 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
235 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
236 CCl3CHCl2 pentachloroethane ccl3chcl2  
237 C8H6 benzocyclobutadiene bcbd  
238 C8H6 Pentalene pentalene  
239 CH3C6H4CH3 paraxylene pxylene  
240 C4O4-- squarate dianion c4o4--  
241 C4H4N2O2 Uracil uracil  
242 C6H12O2 Methyl pivalate c598981  
243 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
244 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
245 IF7 Iodine heptafluoride if7  
246 C6H4F2 metadifluorobenzene mdfb  
247 C9H8 Indene indene  
248 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
249 CH3COC6H5 acetophenone acph  
250 C6N4- tetracyanoethylene anion tcne-  
251 C4F6 perfluorobutadiene c4f6  
252 Fe(CO)5 Iron pentacarbonyl ipc  
253 Fe(C5H5)2 ferrocene fecp2  
254 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
255 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
256 C12H8 Acenaphthylene acenaph  
257 C12H10 Heptalene heptalene  
258 C13H10 Fluorene fluorene  
259 C14H10 Phenanthrene phenanthrene  
260 C14H14 Bibenzyl bibenzyl  
261 C6H5COC6H5 benzophenone benzophenone  
262 C16H10 Pyrene pyrene  
263 C18H12 Tetracene tetracene  
264 C24H12 Coronene coronene