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Release 22May 2022
NIST Standard Reference Database 101
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III.F.1. (I.A.4.)

List of which calculations are completed at CISD /6-31G*

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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 cation 1ΣC∞v
16 He2+ helium diatomic cation 2ΣuD∞h
17 Li Lithium atom 2SKh
18 Li- Lithium atom anion 1SKh
19 Li+ Lithium atom cation 1SKh
20 Na Sodium atom 2SKh
21 Na- Sodium atom anion 1SKh
22 Na+ Sodium atom cation 1SKh
23 K Potassium atom 2SKh
24 K- Potassium atom anion 1SKh
25 K+ Potassium atom cation 1SKh
26 Cu Copper atom 2SKh
27 Cu- Copper atom anion 1SKh
28 Cu+ Copper atom cation 1SKh
29 LiH Lithium Hydride 1ΣC∞v
30 LiH- lithium hydride anion 2ΣC∞v
31 LiH+ lithium hydride cation 2ΣC∞v
32 NaH sodium hydride 1ΣC∞v
33 NaH- sodium hydride anion 2ΣC∞v
34 NaH+ sodium hydride cation 2ΣC∞v
35 KH Potassium hydride 1ΣC∞v
36 KH+ Potassium hydrogen cation 2ΣC∞v
37 CuH Copper monohydride 1ΣC∞v
38 Be Beryllium atom 1SKh
39 Be- Beryllium atom anion 2PKh
40 Be+ Beryllium atom cation 2SKh
41 Mg Magnesium atom 1SKh
42 Mg- Magnesium atom anion 2PKh
43 Mg+ Magnesium atom cation 2SKh
44 Ca Calcium atom 1SKh
45 Ca- Calcium atom anion 2DKh
46 Ca+ Calcium atom cation 2SKh
47 Zn Zinc atom 1SKh
48 BeH beryllium monohydride 2ΣC∞v
49 BeH- berylium monohydride anion 1ΣC∞v
50 BeH+ beryllium monohydride cation 1ΣC∞v
51 MgH magnesium monohydride 2ΣC∞v
52 MgH- magnesium monohydride anion 1ΣC∞v
53 MgH+ magnesium monohydride cation 1ΣC∞v
54 CaH Calcium monohydride 2ΣC∞v
55 CaH+ Calcium monohydride cation 2ΣC∞v
56 TiH Titanium monohydride 4ΦC∞v
57 ZnH Zinc monohydride 2ΣC∞v
58 ZnH+ Zinc, protonated   
59 BeH2 beryllium dihydride 1ΣgD∞h
60 BeH2+ Beryllium dihydride cation 2ΣC∞v
61 BeH2+ Beryllium dihydride cation 2ΣuD∞h
62 BeH2+ Beryllium dihydride cation   
63 MgH2 magnesium dihydride 1ΣgD∞h
64 CaH2 Calcium Hydride 1ΣgD∞h
65 ZnH2 Zinc hydride 1ΣgD∞h
66 B Boron atom 2PKh
67 B Boron atom 4PKh
68 B- Boron atom anion 3PKh
69 B+ Boron atom cation 1SKh
70 Al Aluminum atom 2PKh
71 Al- Aluminum atom anion 3PKh
72 Al+ Aluminum atom cation 1SKh
73 Sc Scandium atom 2DKh
74 Sc+ Scandium cation 3DKh
75 Ga Gallium atom 2P 
76 Ga- Gallium atom anion 3POh
77 Ga+ Gallium atom cation 1S 
78 BH Boron monohydride 1ΣC∞v
79 BH Boron monohydride 3ΠC∞v
80 BH- boron monohydride anion 2ΠC∞v
81 BH- boron monohydride anion 4ΣC∞v
82 BH+ boron monohydride cation 2ΣC∞v
83 AlH aluminum monohydride 1ΣC∞v
84 AlH- aluminum monohydride anion 2ΠC∞v
85 AlH+ aluminum monohydride cation 2ΣC∞v
86 ScH Scandium monohydride 1ΣC∞v
87 ScH+ Scandium monohydride cation 2ΣC∞v
88 GaH Gallium monohydride 1ΣC∞v
89 GaH+ Gallium monohydride cation 2ΣC∞v
90 BH2 boron dihydride 2A1C2v
91 BH2- boron dihydride anion 3B1C2v
92 BH2- boron dihydride anion 1A1C2v
93 BH2+ Boron dihydride cation 1ΣgD∞h
94 AlH2 aluminum dihydride 2A1C2v
95 AlH2- aluminum dihydride anion 1A1C2v
96 AlH2+ aluminum dihydride cation 1ΣgD∞h
97 BH3 boron trihydride 1A1'D3h
98 BH3- boron trihydride anion 2A2"D3h
99 BH3+ boron trihydride cation 2E'D3h
100 BH3+ boron trihydride cation 2B2C2v
101 BH3+ boron trihydride cation  C2v
102 AlH3 aluminum trihydride 1A1'D3h
103 AlH3- aluminum trihydride anion 2A2"D3h
104 AlH3- aluminum trihydride anion  C3v
105 AlH3+ aluminum trihydride cation 2ED3h
106 AlH3+ aluminum trihydride cation 2A1C2v
107 ScH3 Scandium trihydride 1A1'D3h
108 ScH3 Scandium trihydride 1A1C3v
109 GaH3 Gallium trihydride 1A1'D3h
110 BH4 borohydride 2B2C2v
111 BH4- borohydride anion 1A1Td
112 AlH4- Aluminum tetrahydride anion 1A1Td
113 C Carbon atom 3P0Kh
114 C Carbon atom 3P1Kh
115 C- Carbon atom anion 4SKh
116 C- Carbon atom anion 2DKh
117 C+ Carbon atom cation 2PKh
118 Si Silicon atom 3PKh
119 Si Silicon atom 1SKh
120 Si- Silicon atom anion 4SKh
121 Si+ Silicon atom cation 2PKh
122 Ti Titanium atom 3FKh
123 Ge Germanium atom 3PKh
124 Ge- Germanium anion 4SKh
125 Ge+ Germanium cation 2PKh
126 CH Methylidyne 2Π1/2C∞v
127 CH Methylidyne 4Σ-C∞v
128 CH- methylidyne anion 3ΣC∞v
129 CH+ Methylidyne cation 1ΣC∞v
130 SiH Silylidyne 2ΠC∞v
131 SiH- silicon monohydride anion 3ΣC∞v
132 SiH+ silicon monohydride cation 1ΣC∞v
133 GeH germylidene 2ΠC∞v
134 GeH+ Germaniun monohyrdide cation 1ΣC∞v
135 CH2 Methylene 3B1C2v
136 CH2 Methylene 3ΣGD∞h
137 CH2 Methylene 1A1C2v
138 CH2- methylene anion 2B1C2v
139 CH2+ methylene cation 2A1C2v
140 CH2+ methylene cation 2ΠD∞h
141 SiH2 silicon dihydride 1A1C2v
142 SiH2 silicon dihydride 3B1C2v
143 SiH2- silicon dihydride anion 2B1C2v
144 SiH2+ silicon dihydride cation 2A1C2v
145 GeH2 germylene 1A1C2v
146 GeH2- germylene anion 2B1C2v
147 CH3 Methyl radical 2A1D3h
148 CH3- methyl anion 1A1C3v
149 CH3+ methyl cation 1A1'D3h
150 SiH3 Silyl radical 2A1C3v
151 SiH3- Silyl anion 1A1C3v
152 SiH3+ Silyl cation 1A1'D3h
153 GeH3 Germyl radical 2A1C3v
154 GeH3+ germyl cation 1A1'D3h
155 CD4 methane-d4 1A1Td
156 CH2D2 methane-d2 1A1C2v
157 CH3D methane-d 1A1C3v
158 CH4 Methane 1A1Td
159 CH4- Methane anion 2A1Td
160 CH4- Methane anion 2A1C3v
161 CH4+ Methane cation 2B1C2v
162 CH4+ Methane cation 2T2Td
163 CH4+ Methane cation 2B2D2d
164 CHD3 methane-d3 1A1C3v
165 SiH2D2 silane-d2   
166 SiH4 Silane 1A1Td
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 AsH2+ Arsenic dihydride cation 1A1C2v
201 ND3 Ammonia-d3 1A1C3v
202 NH3 Ammonia 1A1C3v
203 NH3- Ammonia anion 2A1C3v
204 NH3+ ammonia cation 2A2"D3h
205 PH3 Phosphine 1A1C3v
206 PH3+ Phosphine cation 2A1C3v
207 AsH3 Arsine 1A1C3v
208 AsH3+ Arsine cation 2A1C3v
209 AsH4+ Arsonium   
210 NH4 Ammonium radical   
211 NH4+ ammonium cation 1A1Td
212 PH4 Phosphoranyl radical   
213 PH4+ phosphonium cation   
214 O Oxygen atom 3SKh
215 O- Oxygen atom anion 2PKh
216 O+ Oxygen atom cation 4SKh
217 S Sulfur atom 3PKh
218 S Sulfur atom   
219 S- Sulfur atom anion 2PKh
220 S+ Sulfur atom cation 4SKh
221 Se Selenium atom 3PKh
222 Se- Selenium atom anion 2PKh
223 Se+ Selenium atom cation 4SKh
224 DO Hydroxyl-d 2ΠC∞v
225 OH Hydroxyl radical 2ΠC∞v
226 OH- hydroxide anion 1ΣC∞v
227 OH+ hydoxyl cation 3ΣC∞v
228 OH+ hydoxyl cation 1ΣC∞v
229 DS Mercapto-d 2ΠC∞v
230 HS Mercapto radical 2ΠC∞v
231 HS- mercapto anion 1ΣC∞v
232 HS+ sulfur monohydride cation 3ΣC∞v
233 CrH Chromium hydride 6ΣC∞v
234 CrH+ Chromium hydride cation 5ΣC∞v
235 HSe Selenium monohydride 2ΠC∞v
236 HSe- selenium monohydride anion 1ΣC∞v
237 HSe+ selenium monohydride cation 3ΣC∞v
238 HSe+ selenium monohydride cation 1ΣC∞v
239 D2O Deuterium oxide 1A1C2v
240 H2O Water 1A1C2v
241 H2O- water anion 2A1C2v
242 H2O- water anion 2A'Cs
243 H2O+ water cation 2B1C2v
244 HDO Water-d1 1A1C2v
245 D2S Hydrogen sulfide-d2 1A1C2v
246 H2S Hydrogen sulfide 1A1C2v
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 cation 1ΣC∞v
290 ArH+ Argon hydride cation 1ΣC∞v
291 KrH+ Protonated Krypton 1ΣC∞v
292 H2Ar H2 Ar dimer 1ΣC∞v
293 Li2 Lithium diatomic 1ΣgD∞v
294 NaLi lithium sodium 1ΣC∞v
295 NaLi+ lithium sodium cation 2ΣC∞v
296 LiK Lithium Potassium 1ΣC∞v
297 Na2 Sodium diatomic 1ΣgD∞h
298 Na2- sodium diatomic anion 2ΣuD∞h
299 Na2+ sodium diatomic cation 2ΣgD∞h
300 NaK Sodium Potassium 1ΣC∞v
301 NaK+ Sodium Potassium diatomic cation 1
302 K2 Potassium diatomic 1ΣgD∞h
303 Cu2 Copper diatomic 1ΣgD∞h
304 LiBe Lithium Beryllium 2ΣC∞v
305 LiMg Lithium magnesium 2ΣC∞v
306 NaBe Sodium Beryllium 2ΣC∞v
307 NaMg Sodium Magnesium 2ΣC∞v
308 Be2 Beryllium diatomic 1ΣgD∞h
309 Be2 Beryllium diatomic 3ΠgD∞h
310 Be2- Beryllium diatomic anion 2ΠuD∞h
311 Be2+ Beryllium diatomic cation 2ΣuD∞h
312 BeMg Beryllium Magnesium 1ΣC∞v
313 Mg2 Magnesium diatomic 1ΣgD∞h
314 Mg2- magnesium diatomic anion 2ΠUD∞h
315 Mg2+ magnesium diatomic cation 2ΣuD∞h
316 Ca2 Calcium diatomic 1ΣGD∞h
317 LiB Lithium boride 3ΠC∞v
318 LiAl Lithium Aluminum   
319 NaAl Sodium aluminum 1ΣC∞v
320 BeB Beryllium monoboride 2ΠC∞v
321 B2 Boron diatomic 3ΣgD∞h
322 B2 Boron diatomic 1ΣgD∞h
323 B2 Boron diatomic 5ΣuD∞h
324 B2- Boron diatomic anion 4ΣgD∞h
325 B2+ Boron diatomic cation 2ΠD∞h
326 BAl Boron Aluminum 3ΣC∞v
327 Al2 Aluminum diatomic 3ΣgD∞h
328 Al2 Aluminum diatomic 1ΣgD∞h
329 Al2- aluminum diatomic anion 4ΣgD∞h
330 Al2+ aluminum diatomic cation 2ΣgD∞h
331 BGa Boron Gallium 3ΣC∞v
332 AlGa Aluminum Gallium 3ΣC∞v
333 AlGa Aluminum Gallium 1ΣC∞v
334 Ga2 Gallium diatomic 3Piu 
335 HBBH Diborane(2) 3ΣGD∞h
336 LiBH4 Lithium borohydride 1A1C3v
337 B2H4 Diborane(4) D2d 1A1D2d
338 HBHHBH Diborane(4) C2V 1A1C2v
339 B2H6 Diborane 1AgD2h
340 B2H6+ Diborane cation   
341 Al2H6 dialane 1AGD2h
342 Ga2H6 digallane 1AGD2h
343 LiC Lithium Carbide 4ΣC∞v
344 BeC Beryllium Carbide 3Σ-C∞v
345 BeC Beryllium Carbide   
346 CaC Calcium monocarbide   
347 BC boron monocarbide 4Σ-C∞v
348 BC boron monocarbide 2ΠC∞v
349 BC- boron monocarbide anion 3ΠuC∞v
350 BC- boron monocarbide anion 1Σg+C∞v
351 BC+ boron monocarbide cation 3ΣC∞v
352 BC+ boron monocarbide cation 1ΣC∞v
353 AlC Aluminum carbide 4ΣC∞v
354 BSi Boron silicide 4ΣC∞v
355 BSi Boron silicide 2ΣC∞v
356 C2 Carbon diatomic 1Σg+D∞h
357 C2 Carbon diatomic 3ΠuD∞h
358 C2- carbon diatomic anion 2ΣgD∞h
359 C2+ carbon diatomic cation 4ΣgD∞h
360 C2+ carbon diatomic cation 2ΠD∞h
361 SiC silicon monocarbide 3ΣC∞v
362 SiC silicon monocarbide 1ΣC∞v
363 SiC- silicon monocarbide anion 2ΣgC∞v
364 Si2 Silicon diatomic 3ΣgD∞h
365 Si2 Silicon diatomic 1ΣgD∞h
366 Si2- silcon diatomic anion 2ΣgD∞h
367 Si2+ silcon diatomic cation 2ΠD∞h
368 GeC Germanium monocarbide 1ΣC∞v
369 GeC Germanium monocarbide   
370 SiGe Silicon Germanium   
371 Ge2 Germanium diatomic 3ΣgD∞h
372 C2H Ethynyl radical 2ΣC∞v
373 C2H- Ethynyl anion 1ΣC∞v
374 C2H+ Ethynyl cation 3ΠC∞v
375 C2H+ Ethynyl cation 1ΣC∞v
376 ZnCH2 Zinc methylene 3B1C2v
377 ZnCH2 Zinc methylene 1A'Cs
378 C2H2 Acetylene 1ΣgD∞h
379 C2H2+ acetylene cation 2ΠuD∞h
380 C2H2+ acetylene cation   
381 CCH2 vinylidene 1A1C2v
382 CCH2 vinylidene 3B2C2v
383 H2CC- vinylidene anion   
384 HCCH- acetylene anion   
385 HCCH- acetylene anion   
386 Si2H2 disilyne   
387 Si2H2 disilyne   
388 Si2H2 disilyne   
389 Si2H2 disilyne   
390 CH3Li methyl lithium 1A1C3v
391 CuCH3 monomethyl copper 1A1C3v
392 ZnCH3 Zinc monomethyl 2A1C3v
393 CH2BH methyleneborane 1A1C2v
394 C2H3 vinyl 2A'Cs
395 C2H3- vinyl anion 1A'Cs
396 C2H3+ vinyl cation 1A1C2V bridging H
397 C2H3+ vinyl cation 1A1C2V HCCH2
398 C2H4 Ethylene 1AgD2h
399 C2H4- Ethylene anion 2B2gD2h
400 C2H4- Ethylene anion 2AgC2h
401 C2H4+ Ethylene cation 2B3uD2h
402 C2H4+ Ethylene cation 2B3D2
403 CH3CH methylmethylene 3A"Cs
404 CH2SiH2 silaethylene 1A1C2v
405 Si2H4 Disilene   
406 Si2H4 Disilene   
407 Si2H4 Disilene   
408 CH3BH2 methylborane 1A'Cs
409 C2H5 Ethyl radical 2A'Cs
410 C2H5- Ethyl anion 1A'Cs
411 C2H5+ Ethyl cation 1A1C2v
412 C2H6 Ethane 1A1gD3d
413 C2H6 Ethane 1A1'D3h
414 C2H6+ ethane cation 2BgC2h
415 C2H6+ ethane cation 2AgCi
416 CH3SiH3 methyl silane 1A1C3
417 Si2H6 disilane 1EuD3d
418 GeH3CH3 methyl germane 1A1C3v
419 C2H7+ Ethane, protonated 1AC2
420 LiN Lithium Nitride 3ΣC∞v
421 LiN Lithium Nitride 1ΣC∞v
422 LiN+ Lithium Nitride cation 4ΣC∞v
423 LiP Lithium monophosphide   
424 LiP Lithium monophosphide   
425 BeN Beryllium mononitride 4ΣC∞v
426 BeN Beryllium mononitride 2ΠC∞v
427 BeN- Beryllium mononitride anion 1ΣC∞v
428 BeN+ Beryllium mononitride cation 3ΣC∞v
429 BeN+ Beryllium mononitride cation 1ΣC∞v
430 MgN Magnesium Nitride   
431 MgN Magnesium Nitride   
432 BN- boron nitride anion 2ΣC∞v
433 AlN- aluminum mononitride anion 2ΣC∞v
434 AlN+ aluminum mononitride cation 2ΠC∞v
435 BP Boron monophosphide 3ΠC∞v
436 BP Boron monophosphide 1ΣC∞v
437 AlP Aluminum monophosphide 3ΣC∞v
438 AlP Aluminum monophosphide 3ΠC∞v
439 AlP Aluminum monophosphide 1ΣC∞v
440 GaN Gallium mononitride 3ΠC∞v
441 GaN Gallium mononitride 1ΣC∞v
442 GaP Gallium monophosphide 3ΣC∞v
443 GaP Gallium monophosphide 1ΣC∞v
444 GaAs Gallium arsenide 3Π 
445 GaAs Gallium arsenide 1Σ 
446 BN boron nitride 3ΠC∞v
447 BN boron nitride 1ΣC∞v
448 BN+ boron nitride cation 2ΠC∞v
449 AlN Aluminum nitride 3ΠiC∞v
450 AlN Aluminum nitride 1ΣC∞v
451 CN Cyano radical 2ΣC∞v
452 CN- cyanide anion 1ΣC∞v
453 CN+ Cyano cation 1ΣC∞v
454 CP Carbon monophosphide 2ΣC∞v
455 CP- carbon monophosphide anion 1ΣC∞v
456 CP+ carbon monophosphide cation 3ΣC∞v
457 CP+ carbon monophosphide cation 1ΣC∞v
458 SiN Silicon nitride 2ΣC∞v
459 SiN- silicon mononitride anion 1ΣC∞v
460 SiN+ silicon mononitride cation 3ΠC∞v
461 SiP Silicon monophosphide 2ΠC∞v
462 SiP- Silicon monophosphide anion 1ΣC∞v
463 SiP+ Silicon monophosphide cation 3ΣC∞v
464 SiP+ Silicon monophosphide cation 1ΣC∞v
465 N2 Nitrogen diatomic 1ΣgD∞h
466 N2 Nitrogen diatomic   
467 N2- nitrogen diatomic anion 2ΠgD∞h
468 N2+ diatomic nitrogen cation 2ΣgD∞h
469 PN Phosphorus mononitride 1ΣC∞v
470 PN- phosphorus nitride anion 2ΠC∞v
471 PN+ phosphorus nitride cation 2ΠC∞v
472 P2 Phosphorus diatomic 1ΣgD∞h
473 P2- phosphorus diatomic anion 2ΠgD∞h
474 P2+ phosphorus diatomic cation 2ΠUD∞h
475 AsN Arsenic mononitride 1ΣC∞v
476 AsP Arsenic monophosphide 1ΣC∞v
477 As2 Arsenic diatomic 1ΣgD∞h
478 HNB hydrogen nitrogen boron 2ΣC∞v
479 HNC hydrogen isocyanide 1ΣC∞v
480 HCN Hydrogen cyanide 1ΣC∞v
481 HCN- Hydrogen cyanide anion 2A'Cs
482 HCN+ hydrogen cyanide cation 2ΠC∞v
483 HNC+ hydrogen isocyanide cation   
484 HCP Phosphaethyne 1ΣC∞v
485 HCP+ Phosphaethyne cation   
486 NNH Dinitrogen monohydride 2A'Cs
487 NNH+ Dinitrogen monohydride cation 1ΣC∞v
488 HPO Hydrogen phosphorus oxide 1A'Cs
489 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
490 LiNH2 lithium amide   
491 HBNH Boranimine 1ΣC∞v
492 CNH2 Aminomethylidyne radical 2B2C2v
493 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
494 H2CN Dihydrogen cyanide radical 2B2C2v
495 H2CN+ hydrocyanonium cation 1A1C2v
496 HCNH methyleneazane 2A'CS cis
497 HCNH methyleneazane 2A'CS trans
498 HCNH+ N-protonated HCN 1ΣC∞v
499 H2NN Isodiazene   
500 N2H2 (E)-diazene 1AgC2h
501 N2H2 (Z)-Diazene 1A1C2v
502 N2H2+ trans-diazene cation 2AGC2h
503 CH2NH Methanimine 1A'Cs
504 CH2NH+ Methanimine cation   
505 CHNH2 aminomethylene   
506 CHNH2+ Aminocarbene cation   
507 CH2PH Phosphaethene 1A'Cs
508 BH2NH2 Boranamine   
509 CH2NH2+ methyleneamine cation 1A1C2v
510 N2H4 Hydrazine 1AC2
511 N2H4+ hydrazine cation 2AGC2h
512 P2H4 Diphosphine 1AC2
513 CH3NH2 methyl amine 1A'Cs
514 CH3NH2+ methyl amine cation 2A'Cs
515 CH3PH2 Methyl phosphine 1A'Cs
516 SiH3NH2 Silane, amino   
517 N2H5+ protonated hydrazine 1A'Cs
518 BH3PH3 borane phosphine   
519 BH3NH3 borane ammonia 1A1C3v
520 CH3NH3 methyl ammonium radical 2A1C3v
521 CH3NH3+ protonated methylamine 1A1C3v
522 CH3PH3+ methyl phosphine, protonated 1A1C3v
523 NH3NH3 Ammonia Dimer 1AgC2h
524 NH3NH3 Ammonia Dimer 1A'Cs
525 N2H7+ ammonia ammonium dimer   
526 LiO lithium oxide 2ΣC∞v
527 LiO- lithium oxide anion 1ΣC∞v
528 LiO- lithium oxide anion 3ΣC∞v
529 LiO+ lithium oxide cation 3ΣC∞v
530 LiO+ lithium oxide cation 1ΣC∞v
531 LiS Lithium monosulfide 2ΠC∞v
532 LiS+ Lithium sulfide cation 3ΣC∞v
533 NaO sodium monoxide 2ΣC∞v
534 NaO- sodium oxide anion 1ΣC∞v
535 NaO+ sodium oxide cation 3ΣC∞v
536 KO Potassium monoxide 2ΣC∞v
537 KO+ Potassium monoxide cation 3ΣC∞v
538 NaS Sodium sulfide 2ΠC∞v
539 CuO Copper Monoxide 2ΠC∞v
540 LiSe Lithium monoselenide   
541 BeO beryllium oxide 1ΣC∞v
542 BeO- Beryllium monoxide anion 2ΣC∞v
543 BeO+ Beryllium monoxide cation 2ΠC∞v
544 BeS beryllium sulfide 1ΣC∞v
545 MgO magnesium oxide 1Σ+C∞v
546 MgO- magnesium oxide anion 2ΣC∞v
547 MgO+ magnesium oxide cation 2ΠC∞v
548 CaO Calcium monoxide 1ΣC∞v
549 MgS magnesium sulfide 1ΣC∞v
550 MgS- magnesium sulfide anion 2ΣC∞v
551 MgS+ magnesium sulfide cation 2ΠC∞v
552 CaS Calcium sulfide 1ΣC∞v
553 ZnO zinc monoxide 1ΣC∞v
554 ZnS Zinc sulfide 1Σ+C∞v
555 BeS- Beryllium monosulfide anion 2ΣC∞v
556 BeS+ Beryllium monosulfide cation 2ΠC∞v
557 BO boron monoxide 2ΣC∞v
558 BO- boron monoxide anion 1ΣC∞v
559 AlO Aluminum monoxide 2ΣC∞v
560 AlO- Aluminum monoxide anion 1ΣC∞v
561 AlO+ aluminum monoxide cation 1ΣC∞v
562 BS boron sulfide 2ΣC∞v
563 BS- boron monosulfide anion 1ΣC∞v
564 BS+ boron monosulfide cation 1ΣC∞v
565 AlS Aluminum sulfide 2ΣC∞v
566 AlS- aluminum monosulfide anion 1ΣC∞v
567 AlS+ aluminum monosulfide cation 1ΣC∞v
568 ScO Scandium monoxide 2ΣC∞v
569 GaO Gallium monoxide 2ΣC∞v
570 GaS Gallium monosulfide   
571 BO+ boron monoxide cation 1ΣC∞v
572 CO Carbon monoxide 1ΣC∞v
573 CO Carbon monoxide 3ΠC∞v
574 CO- carbon monoxide anion 2ΠC∞v
575 CO+ carbon monoxide cation 2ΣC∞v
576 CS carbon monosulfide 1ΣC∞v
577 CS- carbon monosulfide anion 2ΠC∞v
578 CS+ carbon monosulfide cation 2ΣC∞v
579 SiO Silicon monoxide 1ΣC∞v
580 SiO- silicon monoxide anion 2ΠC∞v
581 SiO+ silicon monoxide cation 2ΣC∞v
582 SiS silicon monosulfide 1ΣC∞v
583 SiS- silicon monosulfide anion 2ΠC∞v
584 SiS+ silicon monosulfide cation 2ΣC∞v
585 TiO Titanium monoxide 3ΔC∞v
586 CSe Carbon monoselenide 1ΣC∞v
587 CSe- Carbon monoselenide anion 2ΠC∞v
588 CSe+ Carbon monoselenide cation 2ΣC∞v
589 GeO Germanium monoxide 1ΣC∞v
590 GeO+ Germanium monoxide cation 2ΣC∞v
591 GeS Germanium monosulfide 1ΣC∞v
592 SiSe Silicon Monoselenide   
593 SiSe+ Silicon Monoselenide cation   
594 GeSe Germanium monoselenide   
595 NO Nitric oxide 2ΠC∞v
596 NO- nitric oxide anion 3ΣC∞v
597 NO- nitric oxide anion 1ΔC∞v
598 NO+ nitric oxide cation 1ΣC∞v
599 NS Mononitrogen monosulfide 2ΠC∞v
600 NS- nitrogen sulfide anion 3ΣC∞v
601 NS- nitrogen sulfide anion 1ΣC∞v
602 NS+ nitrogen sulfide cation 1ΣC∞v
603 PO Phosphorus monoxide 2ΠC∞v
604 PO- phosphorus monoxide anion 3ΣC∞v
605 PO+ phosphorus monoxide cation 1ΣC∞v
606 PS phosphorus sulfide 2ΣC∞v
607 PS- phosphorus monosulfide anion 3ΣC∞v
608 PS- phosphorus monosulfide anion 1ΣC∞v
609 PS+ phosphorus monosulfide cation 1ΣC∞v
610 VO Vanadium monoxide 4Σ- 
611 AsO Arsenic monoxide 2ΠC∞v
612 NSe Nitrogen monoselenide 2ΠC∞v
613 AsS Arsenic monosulfide 2ΠC∞v
614 PSe Phosphorus monoselenide 2ΠC∞v
615 AsSe Arsenic monoselenide 2ΠC∞v
616 O2 Oxygen diatomic 3ΣgD∞h
617 O2 Oxygen diatomic 1ΔgD∞h
618 O2- oxygen diatomic anion 2ΠD∞h
619 O2-- dioxygen dianion   
620 O2+ diatomic oxygen cation 2ΠgD∞h
621 SO Sulfur monoxide 3ΣC∞v
622 SO Sulfur monoxide 1ΣC∞v
623 SO- sulfur monoxide anion 2ΠC∞v
624 SO+ sulfur monoxide cation 2ΠC∞v
625 S2 Sulfur diatomic 3ΣgD∞h
626 S2 Sulfur diatomic 1ΣD∞h
627 S2- sulfur diatomic anion 2ΠD∞h
628 S2+ sulfur diatomic cation 2ΠD∞h
629 SeO Selenium monoxide 3ΣC∞v
630 SeO Selenium monoxide 1?C∞v
631 SeO- selenium monoxide anion 2ΠC∞v
632 SeO+ selenium monoxide cation 2ΠC∞v
633 SeS Selenium monosulfide 3ΣC∞v
634 SeS- selenium monosulfide anion 2ΠC∞v
635 SeS+ selenium monosulfide cation 2ΠC∞v
636 Se2 Selenium diatomic 3ΣgD∞h
637 Se2 Selenium diatomic 1Σg+D∞h
638 Se2- selenium diatomic anion 2ΠD∞h
639 Se2+ selenium diatomic cation 2ΠgD∞h
640 LiOH lithium hydroxide 1ΣC∞v
641 NaOH sodium hydroxide 1ΣC∞v
642 KOH Potassium hydroxide 1ΣC∞v
643 BeOH beryllium monohydroxide 2A'Cs
644 BeOH beryllium monohydroxide 2ΣC∞v
645 MgOH magnesium hydroxide 2A'Cs
646 CaOH Calcium monohydroxide 2Σ+C∞v
647 HBO Boron hydride oxide 1ΣC∞v
648 HBS hydrogen boron sulfide 1ΣC∞v
649 COH Hydroxymethylidyne   
650 COH+ Carbon Monoxide, protonated 1ΣC∞v
651 HCO Formyl radical 2A'Cs
652 HCO- formyl anion 1A'Cs
653 HCO+ Formyl cation 1ΣC∞v
654 HCS Thioformyl radical 2A'Cs
655 HCS- Thioformyl anion 1A'Cs
656 HCS+ Thioformyl cation 1ΣC∞v
657 HNO Nitrosyl hydride 1A'Cs
658 HNO- Nitrosyl hydride anion 2A"Cs
659 HNO+ Nitrosyl hydride cation 2A'Cs
660 NOH Hydroxyimidogen 3A"Cs
661 NOH+ O-protonated nitric oxide 2A'Cs
662 HNS Sulfur imide 1A'Cs
663 HNS- Sulfur imide anion 2ACs
664 HO2 Hydroperoxy radical 2A"Cs
665 HO2- Hydroperoxy anion 1A'Cs
666 HO2+ Hydroperoxy cation 3A"Cs
667 HO2+ Hydroperoxy cation 1A'Cs
668 HSO+ Sulfur Monoxide, S-protonated   
669 SOH Sulfur Hydroxide   
670 SOH+ Sulfur Monoxide, protonated   
671 HS2 Thiosulfeno radical 2A"Cs
672 H2CO Formaldehyde 1A1C2v
673 H2CO- formaldehyde anion 2A'Cs
674 H2CO- formaldehyde anion   
675 H2CO+ formaldehyde cation 2B2C2v
676 HOCH hydroxycarbene 1A'CS trans
677 HOCH hydroxycarbene 1A'CS cis
678 H2CS Thioformaldehyde 1A1C2v
679 H2CS- thioformaldehyde anion   
680 H2CS- thioformaldehyde anion   
681 H2CS+ thioformaldehyde cation 2B2C2v
682 H2CSe Selenoformaldehyde   
683 H2NO nitroxide 2B1C2v
684 H2NO nitroxide 2A'Cs
685 H2O2 Hydrogen peroxide 1AC2
686 H2O2 Hydrogen peroxide 1AgC2h
687 H2O2+ Hydrogen peroxide cation 2BgC2h
688 H2O2+ Hydrogen peroxide cation 2A1C2v
689 H2OO water oxide   
690 HOSH hydrogen thioperoxide   
691 H2S2 Disulfane 1AC2
692 H2S2+ hydrogen disulfide cation 2BgC2h
693 H2Se2 hydrogen diselenide   
694 CH2OH Hydroxymethyl radical 2AC1
695 CH2OH+ hydroxymethyl cation 1A'Cs
696 CH3O Methoxy radical 2A'C1
697 CH3O- methoxy anion 1A1C3v
698 CH3O+ Methoxy cation 3A1C3v
699 CH3S thiomethoxy 2A'C3v
700 H2CSH+ Thioformaldehyde, protonated 1A'Cs
701 NH2OH hydroxylamine 1A'Cs
702 NH2OH+ Hydroxylamine cation   
703 NH3O Ammonia Oxide 1A1C3v
704 H2POH Phosphinous acid 1A1'CS trans
705 H2POH Phosphinous acid 1A1'CS cis
706 H3PO Phosphine oxide 1A1C3v
707 NH2SH Thiohydroxylamine   
708 NH2SH Thiohydroxylamine   
709 NH3S sulfidoazane   
710 H3O2+ hydrogen peroxide, protonated 1A'Cs
711 CH3OH Methyl alcohol 1A'Cs
712 CH3OH- Methyl alcohol anion 2A'Cs
713 CH3OH- Methyl alcohol anion 2A'CS eclipsed
714 CH3OH+ Methyl alcohol cation 2A"Cs
715 CH3OH+ Methyl alcohol cation 2AC1
716 CH3SH Methanethiol 1A'Cs
717 CH3SH+ Methanethiol cation 2A"Cs
718 SiH3OH silanol   
719 CH3SeH Methane selenol 1A'Cs
720 NH2OH2+ protonated hydroxylamine   
721 NH3OH+ N-protonated hydroxylamine   
722 H2OH2O water dimer 1A'Cs
723 CH3OH2+ Methanol, protonated 1A'Cs
724 CH3SH2+ protonated methylsulfide 1A'Cs
725 H5O2+ Dihydroxonium ion 1AC2
726 LiF lithium fluoride 1ΣC∞v
727 LiCl lithium chloride 1ΣC∞v
728 LiCl- lithium chloride anion 2ΣC∞v
729 LiCl+ lithium chloride cation 2ΠC∞v
730 NaF sodium fluoride 1ΣC∞v
731 NaF- sodium fluoride anion 2ΣC∞v
732 NaF+ sodium fluoride cation 2ΣC∞v
733 KF Potassium Fluoride 1ΣC∞v
734 NaCl Sodium Chloride 1ΣC∞v
735 NaCl- sodium chloride anion 2ΣC∞v
736 NaCl+ sodium chloride cation 2ΠC∞v
737 KCl Potassium Chloride 1ΣC∞v
738 CuF Copper monofluoride 1ΣC∞v
739 LiBr Lithium Bromide 1ΣC∞v
740 LiBr- lithium bromide anion 2ΣC∞v
741 LiBr+ lithium bromide cation 2ΠC∞v
742 CuCl Copper monochloride 1ΣC∞v
743 NaBr Sodium Bromide 1ΣC∞v
744 NaBr- sodium bromide anion 2ΣC∞v
745 NaBr+ sodium bromide cation 2ΠC∞v
746 KBr Potassium Bromide 1ΣC∞v
747 LiF- lithium fluoride anion 2ΣC∞v
748 LiF+ lithium fluoride cation 2ΠC∞v
749 BeF Beryllium monofluoride 2ΣC∞v
750 BeF- Beryllium monofluoride anion 1ΣC∞v
751 BeF+ Beryllium monofluoride cation 1ΣC∞v
752 BeCl beryllium monochloride 2ΣC∞v
753 MgF Magnesium monofluoride 2ΣC∞v
754 MgF- magnesium fluoride anion 1ΣC∞v
755 MgF+ magnesium fluoride cation 1ΣC∞v
756 CaF Calcium monofluoride 2ΣC∞v
757 MgCl magnesium monochloride 2ΣC∞v
758 MgCl- magnesium monochloride anion 1ΣC∞v
759 MgCl+ magnesium monochloride cation 1ΣC∞v
760 CaCl calcium monochloride 2ΣC∞v
761 TiCl Titanium Monochloride 4ΣC∞v
762 ZnF Zinc monofluoride 2ΣC∞v
763 ZnCl Zinc monochloride 2ΣC∞v
764 CaBr Calcium monobromide   
765 BeCl- beryllium monochloride anion 1ΣC∞v
766 BeCl+ beryllium monochloride cation 1ΣC∞v
767 BF Boron monofluoride 1ΣC∞v
768 BF- Boron monofluoride anion 2ΠC∞v
769 BF+ Boron monofluoride cation 2ΣC∞v
770 AlF Aluminum monofluoride 1Σ+C∞v
771 AlF- Aluminum monofluoride anion 2ΠC∞v
772 AlF+ Aluminum monofluoride cation 2ΣC∞v
773 BCl boron monochloride 1ΣC∞v
774 BCl- boron monochloride anion 2ΠC∞v
775 BCl+ boron monochloride cation 2ΣC∞v
776 AlCl Aluminum monochloride 1ΣC∞v
777 AlCl- aluminum monochloride anion 2ΠC∞v
778 AlCl+ aluminum monochloride cation 2ΣC∞v
779 ScF Scandium monofluoride 1ΣC∞v
780 BBr Boron monobromide 1ΣC∞v
781 GaF Gallium monofluoride 1ΣC∞v
782 GaF+ Gallium monofluoride cation 2ΣC∞v
783 AlBr Aluminum monobromide   
784 GaCl Gallium monochloride 1ΣGC∞v
785 GaCl+ Gallium monochloride cation 2ΣC∞v
786 GaBr Gallium monobromide   
787 CF Fluoromethylidyne 2ΠC∞v
788 CF- carbon monofluoride anion 3ΣC∞v
789 CF- carbon monofluoride anion 1ΣC∞v
790 CF+ carbon monofluoride cation 1ΣC∞v
791 CCl carbon monochloride 2ΠC∞v
792 CCl- carbon monochloride anion 3ΣC∞v
793 CCl+ carbon monochloride cation 1ΣC∞v
794 SiF silicon monofluoride 2ΠC∞v
795 SiF- silicon monofluoride anion 3ΣC∞v
796 SiF+ silicon monofluoride cation 1ΣC∞v
797 SiCl Clorosilylidyne 2ΠC∞v
798 SiCl- silicon monochloride anion 3ΣC∞v
799 SiCl+ silicon monochloride cation 1ΣC∞v
800 CBr Carbon monobromide 2ΠC∞v
801 GeF Germanium monofluoride 2ΠC∞v
802 GeF+ Germanium monofluoride cation 1ΣC∞v
803 GeCl Germanium monochloride 2ΠC∞v
804 GeCl+ Germanium monochloride cation   
805 SiBr Silicon monobromide 2ΠC∞v
806 SiBr+ Silicon monobromide cation   
807 NF nitrogen fluoride 3ΣC∞v
808 NF nitrogen fluoride 1ΣC∞v
809 NF- nitrogen monofluorine anion 2ΠC∞v
810 NF+ nitrogen monofluoirde cation 2ΠC∞v
811 NCl nitrogen monochloride 3ΣC∞v
812 NCl nitrogen monochloride 1ΣC∞v
813 NCl- nitrogen monochloride anion 2ΠC∞v
814 NCl+ nitrogen monochloride cation 2ΠC∞v
815 PF phosphorus monofluoride 3ΣC∞v
816 PF phosphorus monofluoride 1ΔC∞v
817 PF- phosphorus monofluoride anion 2ΠC∞v
818 PF+ phosphorus monofluoride cation 2ΠC∞v
819 PCl phosphorus chloride 3ΣC∞v
820 PCl phosphorus chloride 1ΣC∞v
821 PCl- phosphorus monochloride anion 2ΠC∞v
822 PCl+ phosphorus monochloride cation 2ΠC∞v
823 AsF Arsenic monofluoride 3ΣC∞v
824 AsF Arsenic monofluoride 1ΔC∞v
825 NBr nitrogen monobromide 3Σ-C∞v
826 AsCl Arsenic monochloride 3ΣC∞v
827 PBr Phosphorus monobromide   
828 FO Oxygen monofluoride 2ΠC∞v
829 FO- flourine oxide anion 1ΣC∞v
830 FO+ fluorine monoxide cation 3ΣC∞v
831 ClO Monochlorine monoxide 2ΠC∞v
832 ClO- chlorine monoxide anion 1ΣC∞v
833 ClO+ chlorine monoxide cation 3ΣC∞v
834 ClO+ chlorine monoxide cation 1ΣC∞v
835 SF Monosulfur monofluoride 2ΠC∞v
836 SF- sulfur monofluoride anion 1ΣC∞v
837 SF+ sulfur monofluoride cation 3ΣC∞v
838 SF+ sulfur monofluoride cation 1ΣC∞v
839 SCl sulfur monochloride 2ΠC∞v
840 SCl- sulfur monochloride anion 1ΣC∞v
841 SCl+ sulfur monochloride cation 3ΣgC∞v
842 SCl+ sulfur monochloride cation 1ΣC∞v
843 BrO Bromine monoxide 2ΠC∞v
844 BrO- Bromine monoxide anion 1ΣC∞v
845 BrO+ Bromine monoxide cation   
846 SeF Selenium monofluoride 2ΠC∞v
847 SBr Sulfur monobromide radical   
848 SBr+ Sulfur monobromide cation   
849 SeCl Selenium monochloride 2ΠC∞v
850 SeBr Selenium monobromide   
851 BrCl Bromine monochloride 1ΣC∞v
852 F2 Fluorine diatomic 1ΣgD∞h
853 F2- flourine diatomic anion 2ΣuD∞h
854 F2+ flourine diatomic cation 2ΠgD∞h
855 ClF Chlorine monofluoride 1Σ+C∞v
856 ClF+ clorine monofluoride cation 2ΠC∞v
857 Cl2 Chlorine diatomic 1ΣgD∞h
858 Cl2- chlorine diatomic anion 2ΣuD∞h
859 Cl2+ chlorine diatomic cation 2ΠgD∞h
860 BrF Bromine monofluoride 1ΣC∞v
861 BrF- bromine fluoride anion 2ΣC∞v
862 BrF+ bromine fluoride cation 2ΠC∞v
863 BrCl- bromine chloride anion 2ΣC∞v
864 BrCl+ bromine chloride cation 2ΠC∞v
865 Br2 Bromine diatomic 1ΣgD∞h
866 Br2- bromine diatomic anion 2ΣuD∞h
867 Br2+ bromine diatomic cation 2ΠgD∞h
868 HCF Fluoromethylene 1A'Cs
869 HCF Fluoromethylene 3A"Cs
870 HCCl Chloromethylene 1A'Cs
871 HCCl Chloromethylene 3A"Cs
872 HSiF fluorosilylene   
873 HSiCl Chlorosilylene   
874 HSiBr monobromosilylene   
875 CHBr bromomethylene 1A'Cs
876 CHBr bromomethylene 3A"Cs
877 HOF Hypofluorous acid 1A'Cs
878 DOCl Hypochlorous acid-d 1A'Cs
879 HOCl hypochlorous acid 1A'Cs
880 HOCl+ hypochlorous acid cation   
881 HOBr Hypobromous acid 1A'Cs
882 HOBr+ Hypobromous acid cation 2A"Cs
883 F2H+ Fluorine, protonated 1A'Cs
884 FHF- Hydrogen difluoride anion 1ΣgD∞h
885 ClFH+ Chlorine fluoride, F-protonated   
886 FClH+ Chlorine fluoride, Cl-protonated   
887 Cl2H+ Chlorine, protonated 1A'Cs
888 CH2Br bromomethyl radical 2A'Cs
889 CH2Br bromomethyl radical   
890 CH2F fluoromethyl radical 2ACs
891 CH2F+ fluoromethyl cation   
892 CH2Cl+ chloromethyl cation   
893 CH2Cl chloromethyl radical 2A'Cs
894 CH2Cl chloromethyl radical 2B1C2v
895 NH2F monofluoroamine 1A'Cs
896 NH2Cl chloramine 1A'Cs
897 H2F2 Hydrogen fluoride dimer 1AgCs
898 CH3F+ methyl fluoride cation   
899 CD3F methylfluoride-d3 1A1C3v
900 CH3F Methyl fluoride 1A1C3v
901 CD3Cl methyl chloride d3 1A1C3v
902 CH3Cl Methyl chloride 1A1C3v
903 SiH3F monofluorosilane 1A1C3v
904 SiH3Cl chlorosilane 1A1C1
905 CH3Br methyl bromide 1A1C3v
906 GeH3F monofluorogermane   
907 GeH3Cl monochlorogermane   
908 SiH3Br bromosilane 1A1C3v
909 NH3Cl+ protonated monochloroammonia   
910 CH3ClH+ methyl chloride, protonated   
911 NH4Cl Ammonium chloride   
912 LiNe+ Lithium Neon cation   
913 Ne2 Neon diatomic 1ΣgD∞h
914 Ne2+ Neon diatomic cation 2ΣuD∞h
915 Ar2 Argon diatomic 1SgD∞h
916 Ar2+ Argon diatomic cation 2ΣuD∞h
917 Li3 Lithium trimer 2B2C2v
918 Li3+ Lithium trimer cation 1A1'D3h
919 C3 carbon trimer 1ΣgD∞h
920 C3 carbon trimer 1A1C2v
921 C3+ carbon trimer cation 2ΣuD∞h
922 SiC2 Silicon dicarbide   
923 C3H3 cyclopropenyl radical 2A'Cs
924 C3H3 Propargyl radical 2B1Cs
925 C3H3- Propargyl anion 1A'Cs
926 C3H3+ Propargyl cation 1A1C2v
927 C3H4 cyclopropene 1A1C2v
928 CH2CCH2 allene 1A1D2d
929 CH3CCH propyne 1A'C3v
930 C3H5 Allyl radical 2A2C2v
931 C3H5+ Allyl cation 1A1C2v
932 CH3CHCH 1-propenyl radical 2A'Cs
933 Zn(CH3)2 dimethyl zinc 1A1'D3h
934 C3H6 Cyclopropane 1A1'D3h
935 CH2CHCH3 Propene 1A'Cs
936 C3H7 n-Propyl radical 2A"C1
937 C3H7+ cyclopropane, protonated   
938 CH3CHCH3 Isopropyl radical 2AC2
939 CH3CHCH3+ Isopropyl cation 1AC2
940 C3H8 Propane 1A1C2v
941 SiH2(CH3)2 dimethylsilane 1A1C2v
942 Si3H8 trisilane   
943 LiCN lithium cyanide 1ΣC*V LiCN
944 LiCN lithium cyanide 1A'Cs
945 LiCN lithium cyanide 1ΣC*V LiNC
946 NaCN Sodium Cyanide 1ΣC∞v
947 NaCN Sodium Cyanide 1ACs
948 NaCN Sodium Cyanide 1ΣC∞v
949 KCN Potassium cyanide 1ΣC∞v
950 KCN Potassium cyanide 1ΣC∞v
951 KCN Potassium cyanide 1A'Cs
952 ZnCN Zinc monocyanide 2ΣC∞v
953 ZnNC Zinc isocyanide 2ΣC∞v
954 AlCN Aluminum monocyanide   
955 AlNC Aluminum isocyanide   
956 CN2 3H-Diazirin-3-ylidene 1A1C2v
957 CNN Diazocarbene   
958 NCN Cyanoimidogen 3ΣgD∞h
959 NCN Cyanoimidogen 1ΣgD∞h
960 N3 azide radical 2ΠgD∞h
961 N3- azide anion 1ΣGD∞h
962 N3+ azide cation 3ΣgD∞h
963 N3+ azide cation 3ΣC∞v
964 HCCN cyanomethylene 3A"Cs
965 HCCN cyanomethylene 3ΣC∞v
966 HCCN cyanomethylene   
967 HN3 hydrogen azide 1A'Cs
968 HN3+ Hydrazoic acid cation   
969 HNCNH diiminomethane 1AC2
970 CH2N2 diazirine 1A1C2v
971 CH2NN diazomethane 1A1C2v
972 NH2CN cyanamide 1A'Cs
973 NH2CN cyanamide 1A1C2v
974 HNNNH+ 1,2-Triazadienium   
975 NH2NN+ hydrazoic acid, protonated   
976 CH3CN Acetonitrile 1A1C3v
977 CH3CN- acetonitrile anion 2EC3v
978 CH3CN- acetonitrile anion 2A'Cs
979 CH3CN+ Acetonitrile cation 2A"Cs
980 CH3NC methyl isocyanide 1A1C3v
981 CHNCH2 2H-Azirine   
982 CHNHCH 1H-Azirine   
983 H2CCNH Ethenimine   
984 H2CNCH methyleneaminomethylene   
985 HCCNH2 Ethynamine   
986 HCNCH2+ 2H-Azirine cation   
987 HNCNH2+ diiminomethane, protonated 1A'Cs
988 NCNH3+ Cyanamide, protonated 1A1C3v
989 NH2CNH+ cyanamide, cn protonated   
990 NH3CN+ cyanamide, amine protonated   
991 CH2CHNH vinylazine 2A"CS cis
992 CH2CHNH vinylazine 2A"CS trans
993 CH3CHN methylmethaniminyl radical 2A'Cs
994 NHCHNH2 aminomethanimine 1AC1
995 C2H5N Aziridine 1A'C1
996 CH2CHNH2 aminoethene 1AC1
997 CH2NCH3 N-methylmethanimine 1A'Cs
998 CH3CHNH ethanimine 1A'CS NH up
999 CH3CHNH ethanimine 1A'CS NH down
1000 C2H5NH+ Protonated Aziridine 1A1C2v
1001 C2H6N+ aziridine, protonated 1A1C2v
1002 NH2CH2NH2 diaminomethane 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 N2O Nitrous oxide 1ΣC∞v
1030 N2O- Nitrous oxide anion 2A'Cs
1031 N2O+ Nitrous oxide cation 2ΠC∞v
1032 NNS Nitrogen sulfide 1ΣC∞v
1033 PPO Phosphorus oxide phosphide 1ΣC∞v
1034 CO2 Carbon dioxide 1ΣgD∞h
1035 CO2- Carbon dioxide anion 2A1C2v
1036 CO2+ Carbon dioxide cation 2ΠgD∞h
1037 CO2+ Carbon dioxide cation 2ΠC∞v
1038 OCS Carbonyl sulfide 1ΣC∞v
1039 OCS+ Carbonyl sulfide cation 2ΠC∞v
1040 SiO2 silicon dioxide 1ΣgD∞h
1041 CS2 Carbon disulfide 1ΣgD∞h
1042 CS2- Carbon disulfide anion 2A1C2v
1043 CS2+ Carbon disulfide cation 2ΠD∞h
1044 TiO2 Titanium dioxide 1A1C2v
1045 SiS2 Silicon disulfide 1ΣGD∞h
1046 GeO2 Germanium dioxide 1ΣgD∞h
1047 OCSe Carbonyl selenide 1ΣC∞v
1048 SCSe Carbon sulfide selenide   
1049 GeS2 Germanium disulfide 1ΣGD∞h
1050 CSe2 Carbon diselenide 1A1D∞h
1051 NO2 Nitrogen dioxide 2A1C2v
1052 NO2- Nitrogen dioxide anion 1A1C2v
1053 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1054 NSO sulfinyl amidogen   
1055 PO2 Phosphorus dioxide 2A1C2v
1056 PO2- Phosphorus dioxide anion 1A1C2v
1057 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1058 SNO Nitrogen oxide sulfide   
1059 AsO2 Aresenic dioxide 2A1C2v
1060 O3 Ozone 1A1Cs
1061 O3- Ozone anion 2B1C2v
1062 O3+ Ozone cation 2A1C2v
1063 SO2 Sulfur dioxide 1A1C2v
1064 SO2- Sulfur dioxide anion 2B1C2v
1065 SO2+ Sulfur dioxide cation 2A1C2v
1066 SSO Disulfur monoxide 1A'Cs
1067 S3 Sulfur trimer 1A1C2v
1068 S3 Sulfur trimer   
1069 S3- Sulfur trimer anion 2B1C2v
1070 S3+ Sulfur trimer cation 2B2C2v
1071 SeO2 Selenium dioxide 1A1C2v
1072 SeO2+ Selenium dioxide cation 2A1C2v
1073 HCCO ketenyl radical 2ΠC∞v
1074 HCCO ketenyl radical 2A"Cs
1075 HCNO fulminic acid 1ΣC∞v
1076 HCNO fulminic acid 1A'Cs
1077 HNCO Isocyanic acid 1A'Cs
1078 HOCN cyanic acid 1A'Cs
1079 HNCS Isothiocyanic acid   
1080 HNCS Isothiocyanic acid   
1081 HSCN thiocyanic acid 1A'Cs
1082 HCO2- formate anion 1A1C2v
1083 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1084 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1085 HCOO formate neutral radical 2A'Cs
1086 HOCO Hydrocarboxyl radical 1A'cis
1087 HOCO Hydrocarboxyl radical 1A'trans
1088 HOCO+ Hydrocarboxyl cation 1A'Cs
1089 HNO2+ nitrous acid cation 2A'Cs
1090 O3H+ protonated ozone 1A'Cs
1091 O3H+ protonated ozone   
1092 SO2H+ protonated sulfur dioxide 1A'Cs
1093 C2H2O Oxirene 1A1C2v
1094 CH2CO Ketene 1A1C2v
1095 CH2CO+ Ketene cation 2B1C2v
1096 HCCOH ethynol 1A'Cs
1097 CH2CS Thioketene   
1098 Be(OH)2 Beryllium hydroxide   
1099 Be(OH)2 Beryllium hydroxide   
1100 Be(OH)2 Beryllium hydroxide   
1101 Mg(OH)2 Magnesium dihydroxide 1AC2
1102 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1103 NH2NO Nitrosamide 1AC1
1104 CH2O2 Dioxirane 1A1C2v
1105 H2COO Dioxymethyl radical 2A'Cs
1106 H2COO+ dioxymethyl cation 2A'Cs
1107 HCOOH Formic acid 1A'Cs
1108 HCOOH Formic acid   
1109 H2O3 Hydrogen trioxide 1AC2
1110 HSSSH trisulfane 1AC2
1111 HSSSH trisulfane 1A'Cs
1112 NaOCH3 Sodium methoxide 1A1C3v
1113 CH2BOH hydroxy(methylene)borane 1A'Cs
1114 BH3CO Borane carbonyl 1A1C3v
1115 CH3BO Borane, methyloxo- 1A1C3v
1116 CH2CHO Vinyloxy radical 2A"Cs
1117 CH2COH+ ketene, protonated   
1118 CH3CO Acetyl radical 2A'Cs
1119 CH3CO+ acetyl cation 1A1C3v
1120 CH2NOH formaldoxime 1A'Cs
1121 CH3NO nitrosomethane 1A'Cs
1122 CHONH2 formamide 1A'Planar
1123 CHONH2 formamide 1ANon-Planar
1124 CNOH3 1,2-oxaziridine 1AC1
1125 HOCHNH hydroxymethylimine 1A'CS H all up
1126 HOCHNH hydroxymethylimine 1A'CS OH down
1127 HOCHNH hydroxymethylimine 1A'CS CH up
1128 CHSNH2 thioformamide   
1129 NHCHSH Methanimidothioic acid   
1130 CH2OOH CH2OOH radical 2AC1
1131 CH3OO methylperoxy radical 2A"Cs
1132 CH3OO- methylperoxy anion 1A'Cs
1133 CH3OO+ methylperoxy cation 1A'Cs
1134 C2H4O Ethylene oxide 1A1C2v
1135 C2H4O+ ethylene oxide cation   
1136 CH2CHOH ethenol 1A'Cs
1137 CH3CHO Acetaldehyde 1A'Cs
1138 CH3CHO+ acetaldehyde cation   
1139 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1140 C2H4S Thiirane 1A1C2v
1141 CH2CHSH Ethenethiol   
1142 CH3CHS Thioacetaldehyde 1A'C1
1143 H2CONH2+ protonated formamide 1A'Cs
1144 NH2CHOH+ Formamide, O-protonated   
1145 CH2(OH)2 methanediol 1AC2
1146 CH3OOH Methyl peroxide 1AC1
1147 CH3SSH Hydrogen methyl disulfide   
1148 HSCH2SH Methanedithiol   
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 CuF2 Copper difluoride 2ΠgD∞h
1165 ZnF2 Zinc difluoride 1ΣGD∞h
1166 CNF iso cyanogen fluoride 1ΣC∞v
1167 FCN Cyanogen fluoride 1ΣC∞v
1168 ClCN chlorocyanogen 1ΣC∞v
1169 BrCN Cyanogen bromide 1ΣC∞v
1170 FBO Boron monofluoride monoxide   
1171 BeF2 Beryllium fluoride 1ΣgD∞h
1172 MgF2 Magnesium fluoride 1ΣgD∞h
1173 BeCl2 Beryllium chloride 1ΣgD∞h
1174 MgCl2 Magnesium dichloride 1ΣgC2v
1175 CaCl2 Calcium Chloride 1ΣgD∞h
1176 ZnCl2 Zinc dichloride 1ΣGD∞h
1177 BeBr2 Beryllium bromide   
1178 CaBr2 Calcium dibromide   
1179 CaF2 Calcium difluoride 1ΣgC2v
1180 FCO Carbonyl fluoride 2A'Cs
1181 FCO+ Carbonyl fluoride cation 1ΣC∞v
1182 ClCO carbonyl monochloride 2A'Cs
1183 BF2 Boron difluoride radical 2A1C2v
1184 FNO Nitrosyl fluoride 1A'Cs
1185 ClNO Nitrosyl chloride 1A'Cs
1186 FNS Thionitrosyl fluoride 1A'Cs
1187 FSN Thiazyl fluoride 1A'Cs
1188 OPCl Phosphorus oxychloride   
1189 BrNO Nitrosyl bromide 1A'Cs
1190 CF2 Difluoromethylene 1A1D∞h
1191 CF2 Difluoromethylene 3B1C2v
1192 CF2- Difluoromethylene anion 2B1C2v
1193 CF2+ Difluoromethylene cation 2A1C2v
1194 CFCl chlorofluoromethylene 1A'Cs
1195 SiF2 Silicon difluoride 1A1C2v
1196 SiF2 Silicon difluoride 3B1C2v
1197 SiF2+ Silicon difluoride cation 2A1C2v
1198 CCl2 dichloromethylene 1A1C2v
1199 CCl2- dichloromethylene anion 2B1C2v
1200 CCl2+ dichloromethylene cation 2A1C2v
1201 SiCl2 Dichlorosilylene 1A1C2v
1202 GeF2 Germanium difluoride 1A1C2v
1203 GeCl2 Germanium dichloride 1A1C2v
1204 CBr2 dibromomethylene 1A1C2v
1205 CBr2 dibromomethylene 3B1C2v
1206 FOO Dioxygen monofluoride radical 2A"Cs
1207 FOO+ Fluorine dioxide cation   
1208 ClOO chloroperoxy radical 2A"Cs
1209 ClOO+ chloroperoxy cation 1A'Cs
1210 OClO Chlorine dioxide 2B1D∞h
1211 OClO- Chlorine dioxide anion 1A'Cs
1212 OClO+ Chlorine dioxide cation 1A1C2v
1213 ClSO Sulfur chloride oxide 2A"Cs
1214 ClS2 Sulfur chloride 2A"Cs
1215 BrOO Bromine dioxide   
1216 OBrO Bromine dioxide radical 2B1C2v
1217 NF2 Difluoroamino radical 2B1C2v
1218 NF2+ Difluoroamino cation 1A1C2v
1219 PF2 Phosphorus difluoride   
1220 PF2+ Phosphorus difluoride cation   
1221 FClO chlorosyl fluoride 1A'Cs
1222 F2O Difluorine monoxide 1A1C2v
1223 ClOF Chlorine hypofluorite 1A'Cs
1224 SF2 sulfur difluoride 1A1C2v
1225 SF2- sulfur difluoride anion 2A'Cs
1226 SF2- sulfur difluoride anion 2ΠD∞h
1227 SF2+ sulfur difluoride cation 2B1C2v
1228 Cl2O Dichlorine monoxide 1A1C2v
1229 SCl2 Sulfur dichloride 1A1C2v
1230 SeF2 Selenium difluoride   
1231 BrOCl Bromine hypochlorite 1A'Cs
1232 SeCl2 Selenium Dichloride   
1233 SBr2 Sulfur dibromide   
1234 SeBr2 Selenium dibromide   
1235 BrOBr Bromine oxide 1A1C2v
1236 F3- trifluoride anion 1ΣgD∞h
1237 Cl3- trichloride anion 1ΣgD∞h
1238 Br3- tribromide anion   
1239 SFCl Sulfur chloride fluoride   
1240 HCCF Fluoroacetylene 1ΣC∞v
1241 HCCF+ fluoroacetylene cation 2ΠC∞v
1242 HCCCl Chloroacetylene 1ΣC∞v
1243 HCCBr bromoacetylene 1ΣC∞v
1244 HFCO formyl fluoride 1A'Cs
1245 HFCO+ formyl fluoride cation 2A'Cs
1246 COHCl Formyl chloride 1A'Cs
1247 COHBr Formyl bromide 1A'Cs
1248 BHF2 Difluoroborane 1A1C2v
1249 BHCl2 Borane, dichloro- 1A1C2v
1250 CHCl2 dichloromethyl radical 2B1C2v
1251 CHCl2 dichloromethyl radical 2A'Cs
1252 CHF2 difluoromethyl radical 2ACs
1253 CHF2+ difluoromethyl cation   
1254 CHFCl Chlorofluoromethyl radical   
1255 CHFCl+ Chlorofluoromethyl cation   
1256 CHCl2+ dichloromethyl cation   
1257 CHBr2 dibromomethyl radical   
1258 HOClO Chlorous acid 1AC1
1259 NHF2 difluoramine   
1260 NHCl2 dichloroamine   
1261 CH2F2 Methane, difluoro- 1A1C2v
1262 CH2FCl fluorochloromethane 1A'Cs
1263 SiH2F2 difluorosilane   
1264 CH2Cl2 Methylene chloride 1A1C2v
1265 CH2BrF Methane, bromofluoro- 1A'Cs
1266 CH2BrCl Methane, bromochloro- 1A'Cs
1267 CH2Br2 dibromomethane 1A1C2v
1268 SiH2Cl2 dichlorosilane 1A1C2v
1269 CH3MgBr Methyl Magnesium Bromide   
1270 CH2CHF Ethene, fluoro- 1A'Cs
1271 C2H3Cl Ethene, chloro- 1A'Cs
1272 C2H3Br vinyl bromide 1A'Cs
1273 CH2FOH fluoromethanol   
1274 CH3OCl methyl hypochlorite 1A'Cs
1275 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1276 CHClCH3 1-chloroethyl radical 2AC1
1277 C2H5F fluoroethane 1A'Cs
1278 CH3CH2Cl Ethyl chloride 1A'Cs
1279 C2H5Br Ethyl bromide 1A'Cs
1280 KrF2 Krypton difluoride 1ΣGD∞h
1281 B4H10 Tetraborane(10) 1A1C2v
1282 C4 Carbon tetramer 3ΣgD∞h
1283 C4 Carbon tetramer   
1284 C4+ Carbon tetramer cation 2ΠgD∞h
1285 C4H2 Diacetylene 1ΣgD∞h
1286 C4H2+ diacetlyene cation 2ΠgD∞h
1287 C2H3CCH 1-Buten-3-yne 1A'C1
1288 C4H4 cyclobutadiene 1AgD2h
1289 C4H4 Tetrahedrane   
1290 H2CCCCH2 Butatriene 1AgD2h
1291 C4H6 1-Methylcyclopropene 1AC1
1292 C4H6 Cyclobutene 1A1C2v
1293 C4H6 Methylenecyclopropane 1A1C2v
1294 CH2CCHCH3 1,2-Butadiene 1A'C1
1295 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1296 CH2CHCHCH2 1,3-Butadiene 1AC2
1297 CH3CCCH3 2-Butyne 1A1'D3h
1298 CHCCH2CH3 1-Butyne 1A'Cs
1299 CH3CHCHCH2 methylallyl radical 2A"Cs
1300 C4H8 methylcyclopropane 1A'Cs
1301 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1302 CH2CHCH2CH3 1-Butene 1AC1
1303 Al(CH3)3 trimethyl aluminum 1A'C3h
1304 C(CH3)3 Tert-butyl radical 2A"C3v
1305 CH2CH(CH3)2 Isobutyl radical 2A'C1
1306 CH3CHCH2CH3 2-Butyl radical 1AC1
1307 CH3CH(CH3)CH3 Isobutane 1A1C3v
1308 CH3CH2CH2CH3 Butane 1AgAnti
1309 CH3CH2CH2CH3 Butane 1AGauche
1310 Li3N trilithium nitride 1A'D3h
1311 Li3N trilithium nitride 1A1C3v
1312 C2N2 Cyanogen 1ΣgD∞h
1313 C2N2+ Cyanogen cation 2ΠgD∞h
1314 P4 Phosphorus tetramer 1A1Td
1315 As4 Arsenic tetramer 1A1Td
1316 HCCCN Cyanoacetylene 1ΣC∞v
1317 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1318 H2CNCN cyanamide, methylene   
1319 HNCCNH Ethenediimine   
1320 C3H3N acrylonitrile 1A'Cs
1321 C3H3N+ acrylonitrile cation 2A"Cs
1322 CH3N3 methyl azide 1A'Cs
1323 NH2CCNH2 Diaminoacetylene 1AC2
1324 NH2CH2CN Aminoacetonitrile 1A'Cs
1325 CH3NHN2+ methyl azide, protonated 1AC1
1326 C2H5CN ethyl cyanide 1A'Cs
1327 CH5N3 Guanidine 1AC1
1328 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1329 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1330 H2NCHCHNH2 diaminoethylene   
1331 CH6N3+ guanidinium 1A1'D3h
1332 CH6N3+ guanidinium 1A1D3
1333 C3H7N Cyclopropylamine 1A'C1
1334 CH7N3 triaminomethane   
1335 C4H8 cyclobutane 1A1D2d
1336 C2H8N2 Ethylenediamine 1AgC2h
1337 CH3NHNHCH3 dimethyl hydrazine 1AC2
1338 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1339 N(CH3)3 Trimethylamine 1A1C3v
1340 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1341 P(CH3)3 trimethylphosphine 1A1C3v
1342 N(SiH3)3 trisilylamine   
1343 As(CH3)3 trimethyl arsine 1A1C3v
1344 (CH3)3NH+ protonated trimethyl amine   
1345 C3H7NH3+ n-propylamine, protonated 1A'Cs
1346 Na2O2 disodium dioxide   
1347 K2O2 dipotassium dioxide   
1348 C3O Tricarbon monoxide 1ΣC∞v
1349 B2O2 Diboron dioxide 1ΣgD∞h
1350 ONNO NO dimer 1Agtrans C2H
1351 ONNO NO dimer 1A1cis C2V
1352 S2N2 Disulfur dinitride 1AGD2h
1353 CO3-- carbonate 1A1'D3h
1354 CS3-- Carbonotrithioate   
1355 NO3 Nitrogen trioxide 2B2one long, two short
1356 NO3- nitrate anion 1A1'D3h
1357 NO3+ nitrogen trioxide cation 1A1C2v
1358 NO3+ nitrogen trioxide cation 1A1'D3h
1359 SO3 Sulfur trioxide 1A1'D3h
1360 SO3- Sulfur trioxide anion 2A1pyramidal
1361 SO3- Sulfur trioxide anion 2A2"planar
1362 SO3-- Sulfate dianion   
1363 SO3+ Sulfur trioxide cation 2A2'D3h
1364 SeO3 selenium trioxide 1A1'D3h
1365 S4 Sulfur tetramer   
1366 S4 Sulfur tetramer   
1367 S4 Sulfur tetramer   
1368 HCO3- bicarbonate anion   
1369 HNO3 Nitric acid 1A'Cs
1370 HSO3 Hydroxysulfonyl radical 2AC1
1371 NH2NO2 nitramide 1A'Cs
1372 C3H2O Propadienal   
1373 C3H2O Propadienal   
1374 C2H2O2 Ethanedial 1AgC2h
1375 H2CO3 Carbonic acid 1A1C2v
1376 H2NO3+ Nitric Acid, Protonated 1A1C2v
1377 H2SO3 Sulfurous acid 1A'Cs
1378 CH3NCO methylisocyante   
1379 HOCH2CN cyanomethanol   
1380 CH3COO- acetate anion 1A'eclipsed
1381 CH3NO2 Methane, nitro- 1A'Cs
1382 CH3ONO Methyl nitrite 1A'C1
1383 NH2COOH Carbamic acid 1A'Cs
1384 NH2COOH Carbamic acid 1AC1
1385 H3BO3 Boric acid 1A'C3h
1386 H3AlO3 Aluminum hydroxide   
1387 H3CO3+ carbonic acid, protonated 1A'C3h
1388 C3H4O allenol 1A'Cs
1389 C3H4O Cyclopropanone 1A1C2v
1390 CH2CHCHO Acrolein 1A'Cs
1391 CH2CHCHO Acrolein   
1392 NH2CONH2 Urea 1AC2
1393 NH2CONH2 Urea 1A'Cs
1394 NH2CONH2 Urea 1A1C2v
1395 NH2CSNH2 Thiourea 1AC2
1396 C2H4O2 1,3-dioxetane 1AgD2h
1397 CH3COOH Acetic acid 1A'Cs
1398 CH3OCHO methyl formate 1A'Cs
1399 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1400 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1401 NH3COOH+ protonated Carbamic acid 1A'Cs
1402 CH3COCH2 Acetonyl radical 2A"Cs
1403 CH2C(OH)NH2 1-amino vinyl alchohol   
1404 CH3C(OH)=NH Ethaninidic acid   
1405 CH3CHNOH Acetaldoxime 1A'CS cis
1406 CH3CONH2 Acetamide 1A'C1
1407 HCONHCH3 N-methylformamide 1A'CS cis
1408 HCONHCH3 N-methylformamide 1A'CS trans
1409 CH3CSNH2 Ethanethioamide   
1410 CH5N2O+ urea, N-protonated 1A'Cs
1411 H2NCOHNH2+ urea, protonated 1A'Cs
1412 C2H5OO ethylperoxy radical 2A'Cs
1413 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1414 C3H5OH Cyclopropanol 1AC1
1415 C3H6O 2-Propen-1-ol 1AC1
1416 C3H6O Acetone enol 1A'Cs
1417 C3H6O Oxetane 1A1C2v
1418 C3H6O Oxetane 1A'Cs
1419 C3H6O Propylene oxide 1AC1
1420 CH3CH2CHO Propanal 1A'Cs
1421 CH3COCH3 Acetone 1A1C2v
1422 CH3COCH3- acetone anion 2A'Cs
1423 C3H6S Thietane 1A'Cs
1424 C3H6S Thiirane, methyl- 1AC1
1425 CH3CSCH3 Thioacetone 1A1C2v
1426 C2H6O2 1,2-Ethanediol 1AgC2h
1427 CH3OOCH3 dimethylperoxide 1AgC2h
1428 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1429 CH3SSCH3 Disulfide, dimethyl 1AC2
1430 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1431 C3H7OH 1-Propanol 1A'Cs
1432 C3H7OH 1-Propanol   
1433 CH3CHOHCH3 Isopropyl alcohol 1AC1
1434 CH3OC2H5 Ethane, methoxy- 1A'Cs
1435 C3H7SH 1-Propanethiol 1A'Cs
1436 CH3CHSHCH3 2-Propanethiol 1A'Cs
1437 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1438 Li2F2 Lithium fluoride dimer   
1439 C2F2 difluoroacetylene 1ΣgD∞h
1440 C2Cl2 dichloroacetylene 1ΣgC2h
1441 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1442 FNO2 Nitryl fluoride 1A1C2v
1443 FONO Nitrosyl hypofluorite 1A'CS cis
1444 ClNO2 Nitryl chloride 1A1C2v
1445 ClONO chlorine nitrite 1A'CS cis
1446 BrONO Bromine nitrite 1A'CS trans
1447 N2F2 (Z)-Difluorodiazene 1A1C2v
1448 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1449 CF2O Carbonic difluoride 1A1C2v
1450 CF2O+ Carbonic difluoride cation   
1451 COFCl Carbonic chloride fluoride 1A'Cs
1452 CCl2O Phosgene 1A1C2v
1453 Cl2CS Thiophosgene 1A1C2v
1454 COBr2 Carbonic dibromide 1A1C2v
1455 BF3 Borane, trifluoro- 1A'D3h
1456 BF3- Borane, trifluoro- anion 2A1D3h
1457 BF3- Borane, trifluoro- anion 2A1C3v
1458 BF3+ boron trifluoride cation 2A2'D3h
1459 BF3+ boron trifluoride cation 2B2C2v
1460 BF3+ boron trifluoride cation   
1461 AlF3 Aluminum trifluoride 1A1'D3h
1462 BClF2 Chlorodifluoroborane   
1463 AlF2Cl Aluminum chloride difluoride 1A1C2v
1464 ScF3 Scandium trifluoride 1A1'D3h
1465 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1466 BCl3 Borane, trichloro- 1A1'D3h
1467 BCl3+ Boron Trichloride cation   
1468 GaF3 Gallium trifluoride 1A1'D3h
1469 AlCl3 Aluminum trichloride 1A1'D3h
1470 GaCl3 Gallium trichloride 1A1'D3h
1471 BBr3 Boron tribromide 1A1'D3h
1472 ClO3- chlorate anion 1A1C3v
1473 CF3 Trifluoromethyl radical 2A1C3v
1474 CF3- Trifluoromethyl anion 1A1C3v
1475 CF3+ Trifluoromethyl cation 1A1'D3h
1476 CF2Cl difluorochloromethyl radical   
1477 SiF3 Silicon trifluoride radical 2A1C3v
1478 SiF3+ Silicon trifluoride cation 1A1'D3h
1479 CFCl2 dichlorofluoromethyl radical   
1480 CCl3 Trichloromethyl radical 2A1C3
1481 CCl3- Trichloromethyl anion 1A1C3v
1482 CCl3+ Trichloromethyl cation 1A1'D3h
1483 SiCl3 trichlorosilyl radical 2A1C3v
1484 SiCl3+ trichlorosilyl cation 1A1'D3h
1485 CBr3 tribromomethyl radical   
1486 FOOF Perfluoroperoxide 1AC2
1487 ClO2F Chloryl fluoride 1A'Cs
1488 F2SO Thionyl Fluoride 1A'Cs
1489 ClOOCl Dichlorine dioxide 1AC2
1490 FSSF Difluorodisulfane 1AC2
1491 S2F2 Thio-thionyl fluoride 1A'Cs
1492 SOCl2 thionyl chloride 1A'Cs
1493 SSCl2 Thiothionyl chloride   
1494 SeOCl2 selenium oxychloride 1A'Cs
1495 NF3 Nitrogen trifluoride 1A1C3v
1496 NF3- Nitrogen trifluoride anion 2A1C3v
1497 NF3- Nitrogen trifluoride anion 2ACs
1498 NF3+ Nitrogen trifluoride cation 2A1C3v
1499 PF3 Phosphorus trifluoride 1A1C3v
1500 NCl3 nitrogen trichloride 1A1C3v
1501 AsF3 Arsenic trifluoride 1A1C3v
1502 PCl3 Phosphorus trichloride 1A1C3v
1503 AsCl3 Arsenous trichloride 1A1C3v
1504 NBr3 Nitrogen Tribromide 1A1C3v
1505 PBr3 Phosphorus tribromide 1A1C3v
1506 ClSSCl Disulfur dichloride 1AC2
1507 SF3 Sulfur trifluoride 2A'Cs
1508 ClF3 Chlorine trifluoride 1A1'D3h
1509 ClF3 Chlorine trifluoride 1A1C2v
1510 BrF3 Bromine trifluoride 1A1C2v
1511 HClO3 Chloric Acid 1A'Cs
1512 HClO3 Chloric Acid 1AC1
1513 CHF3 Methane, trifluoro- 1A1C3v
1514 CHF2Cl difluorochloromethane 1A'Cs
1515 SiHF3 trifluorosilane   
1516 CHFCl2 fluorodichloromethane 1A'Cs
1517 CDCl3 trichloromethane-d 1A1C3v
1518 CHBrF2 Methane, bromodifluoro- 1A'Cs
1519 SiHCl3 Trichlorosilane 1A1C3v
1520 CHFClBr fluorochlorobromomethane 1AC1
1521 CHBrCl2 Methane, bromodichloro- 1A'Cs
1522 CHBr2F dibromofluoromethane   
1523 CHClBr2 Methane, dibromochloro- 1A'Cs
1524 CHBr3 bromoform 1A1C3v
1525 NF3H+ protonated nitrogen trifluoride 1A1C3v
1526 AsF3H+ Arsenic trifluoride, protonated   
1527 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1528 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1529 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1530 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1531 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1532 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1533 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1534 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1535 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1536 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1537 CH3COF Acetyl fluoride 1A'NULL
1538 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1539 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1540 CH3COCl Acetyl Chloride 1A'Cs
1541 C2H4F2 1,2-difluoroethane 1AgC2H anti
1542 C2H4F2 1,2-difluoroethane 1AC2 gauche
1543 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1544 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1545 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1546 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1547 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1548 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1549 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1550 CH2BrCH2Cl 1-bromo-2-chloroethane   
1551 CH2BrCH2Cl 1-bromo-2-chloroethane   
1552 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1553 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1554 CH2CHCH2F Allyl Fluoride   
1555 CH2CHCH2F Allyl Fluoride   
1556 CH3CHCHF trans-1-Fluoro-1-propene   
1557 C3H5Cl 1-Propene, 3-chloro- 1AC1
1558 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1559 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1560 CH2FCH2OH 2-fluoroethanol   
1561 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1562 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1563 CH2FCH2CH3 1-Fluoropropane   
1564 CH3CHFCH3 2-Fluoropropane 1A'Cs
1565 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1566 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1567 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1568 CH3CH2CH2Br n-propyl bromide 1A'Cs
1569 CH3CHBrCH3 i-propyl bromide 1A'Cs
1570 B5H9 pentaborane9   
1571 C5H4 pentatetraene   
1572 C5H5 cyclopentadienyl radical 2B1C2v
1573 C5H5- cylopentadienyl anion 1A1'D5h
1574 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1575 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1576 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1577 C5H6 Propellane 1A1D3h
1578 C5H7 cyclopentenyl radical 2A2C2v
1579 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1580 C5H8 1,2-Pentadiene 1A'C1
1581 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1582 C5H8 1,4-Pentadiene 1AC2
1583 C5H8 1-pentyne 1A'Cs
1584 C5H8 2,3-Pentadiene 1AC1
1585 C5H8 Bicyclo[1.1.1]pentane   
1586 C5H8 Cyclobutane, methylene- 1A'Cs
1587 C5H8 Ethenylcyclopropane 1A'Cs
1588 C5H10 1-Butene, 2-methyl- 1AC1
1589 C5H10 2-Butene, 2-methyl- 1A'Cs
1590 C5H10 2-Pentene, (E)- 1A'Cs
1591 C5H10 2-Pentene, (Z)- 1AC1
1592 C5H10 Cyclopentane 1AC1
1593 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1594 CH2CHCH2CH2CH3 1-pentene 1AC1
1595 CH2CHCH2CH2CH3 1-pentene 1AC1
1596 C5H12 Butane, 2-methyl- 1AC1
1597 C5H12 Pentane 1A1C2v
1598 C5H12 Propane, 2,2-dimethyl- 1A1Td
1599 Si(CH3)4 tetramethylsilane 1A1Td
1600 N2O3 Dinitrogen trioxide 1A'Cs
1601 C3H2N2 Malononitrile 1A1Cs
1602 CH2N4 1H-Tetrazole 1A'Cs
1603 C3H3N2 imidazolyl radical 2B1C2v
1604 C3H3N2- imidizolyl anion 1A1C2v
1605 C4H4N pyrrolide radical 2A2C2v
1606 C4H4N- pyrrolide anion 1A1C2v
1607 C3H4N2 1H-Imidazole 1A'Cs
1608 C3H4N2 1H-Pyrazole 1A'Cs
1609 C3H4N2 2H-Imidazole 1A1C2v
1610 C3H4N2 4H-Imidazole 1A'Cs
1611 C4H5N (E)-2-Butenenitrile 1A'Cs
1612 C4H5N (Z)-2-Butenenitrile 1A'Cs
1613 C4H5N Cyclopropanecarbonitrile 1A'Cs
1614 C4H5N Pyrrole 1A1C2v
1615 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1616 C4H6N+ pyrrole, beta-protonated 1A'Cs
1617 C4H6N+ pyrrole, protonated 1A1C2v
1618 C3H6N2 3-Aminopropionitrile 1A'Cs
1619 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1620 CH3CH2CH2CN Butanenitrile 1A'Cs
1621 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1622 C5H8 Spiropentane 1A1D2d
1623 C4H9N Cyclobutylamine 1A'Cs
1624 C4H9N Pyrrolidine 1A'Cs
1625 C3H10N2 1,2-Diaminopropane 1AC1
1626 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1627 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1628 NH(C2H5)2 diethylamine 1A'Cs
1629 NC4H12+ tetramethyl ammonium cation 1A1Td
1630 C3O2 Carbon suboxide 1ΣGD∞h
1631 C3O2+ Carbon suboxide cation 2ΠUD∞h
1632 B2O3 diboron trioxide   
1633 B2O3 diboron trioxide   
1634 MgCO3 Magnesium Carbonate 1A1C2v
1635 BeCO3 Beryllium Carbonate 1A1C2v
1636 CaCO3 Calcium Carbonate 1A1C2v
1637 ONONO Nitrosyl nitrite 1A1C2v
1638 PO4--- phosphate 1A1Td
1639 SO4-- sulfate 1A1Td
1640 HOONO2 peroxy nitric acid 1AC1
1641 HSO4- bisulfate anion 1A'Cs
1642 C3H2O2 Propiolic acid 1A'Cs
1643 CHOCOOH oxo acetic acid 1A'Cs
1644 CHOOCHO diformyl ether   
1645 H2SO4 Sulfuric acid 1AC1
1646 H2SeO4 Selenic acid 1AC2
1647 C3H3NO Isoxazole 1A'Cs
1648 C3H3NO Oxazole 1A'Cs
1649 C3H3NS Thiazole   
1650 CH3NO3 Methyl nitrate 1A'Cs
1651 H3PO4 Phosphoric Acid 1AC3
1652 C4H4O Furan 1A1C2
1653 CH3COCCH 3-butyn-2-one 1A'Cs
1654 C4H4S Thiophene 1A1C2v
1655 C4H4Se selenophene   
1656 C3H4O2 β–Propiolactone 1A'Cs
1657 C3H4O2 2-Propenoic acid 1A'Cs
1658 C3H4O2 Methyl glyoxal 1A'Cs
1659 C3H4O2 propanedial 1AC1
1660 C3H4O2 propenalol 1A'Cs
1661 HOCHCCHOH allenediol 1AC2
1662 C2H4O3 1,2,3-trioxolane 1A'Cs
1663 C2H4O3 trioxolane124 1AC2
1664 HOCH2COOH Hydroxyacetic acid 1ACs
1665 CH2CHCONH2 Acrylamide 1ACs
1666 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1667 CH3OCH2CN Methoxyacetonitrile 1AC1
1668 CH5N3S Hydrazinecarbothioamide 1AC1
1669 H2NCH2COOH Glycine 1A'Cs
1670 CH3SO2NH2 methanesulfonamide 1A'Cs
1671 C4H6O cis-2-butenal 1ACs
1672 C4H6O Furan, 2,3-dihydro- 1AC1
1673 C4H6O Furan, 2,5-dihydro- 1A1Cs
1674 CH2CHOCHCH2 Vinyl ether 1A1C2v
1675 CH2CHOCHCH2 Vinyl ether 1AC1
1676 CHOCHCHCH3 2-Butenal 1A'Cs
1677 C4H6S Thiophene, 2,3-dihydro- 1AC1
1678 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1679 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1680 CH2CHSCHCH2 Divinyl sulfide   
1681 C2H6N2O Urea, methyl- 1AC1
1682 C3H6O2 1,3-Dioxolane 1AC2
1683 CH3CH2COOH Propanoic Acid 1A'Cs
1684 CH3COOCH3 methyl acetate 1A'Cs
1685 HCOOC2H5 Ethyl formate 1A'Cs
1686 C2H6O2S Dimethyl sulfone 1A1C2v
1687 CH3SSSCH3 dimethyl trisulfide 1AC2
1688 C3H7NO dimethylformamide 1A'Cs
1689 C3H7NO Propanamide 1A'C1
1690 C2H3OC2H5 Ethene, ethoxy- 1AC1
1691 C4H8O Cyclobutanol 1A'C1
1692 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1693 CH3COCH2CH3 2-Butanone 1AC1
1694 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1695 CHOCH2CH2CH3 Butanal 1A'Cs
1696 C4H8S Thiophene, tetrahydro- 1AC1
1697 C3H8O2 1,3-Propanediol 1A1C1
1698 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1699 C3H8O2 Methane, dimethoxy- 1A1C2v
1700 C3H8O2 Propylene glycol 1AC1
1701 C3H8S2 1,3-Propanedithiol 1A1C1
1702 C4H10O 1-Butanol 1A'Cs
1703 C4H10O 1-Propanol, 2-methyl- 1AC1
1704 C4H10O 2-Butanol, (.+/-.)- 1AC1
1705 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1706 C4H10O Ethoxy ethane 1A1C2v
1707 C4H10O Methyl propyl ether 1AC1
1708 C4H10O Propane, 2-methoxy- 1A'Cs
1709 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1710 C2H5SC2H5 Diethyl sulfide 1A1C2v
1711 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1712 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1713 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1714 FNO3 Fluorine nitrate 1A'Cs
1715 ClONO2 Chlorine nitrate 1A'Cs
1716 BrONO2 Bromine nitrate 1A'Cs
1717 TiCl4 Titanium tetrachloride 1A1Td
1718 ClO4- perchlorate anion 1A1Td
1719 BF4- tetrafluoroboron anion 1A1Td
1720 ClFO3 Perchloryl fluoride 1A1Cs
1721 SO2F2 Sulfuryl fluoride 1A1C2v
1722 SO2Cl2 Sulfuryl chloride 1A1C2v
1723 F3NO Nitrogen trifluoride oxide 1A1C3v
1724 F3PO Phosphoryl fluoride 1A1C3v
1725 Cl3PO Phosphoryl chloride 1A1C3v
1726 CF4 Carbon tetrafluoride 1A1Td
1727 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1728 SiF4 Silicon tetrafluoride 1A1Td
1729 CF2Cl2 difluorodichloromethane 1A1C2v
1730 TiF4 Titanium tetrafluoride 1A1Td
1731 CFCl3 Trichloromonofluoromethane 1A1C3v
1732 CF3Br Bromotrifluoromethane 1A1C3v
1733 GeF4 Germanium tetrafluoride 1A1Td
1734 CCl4 Carbon tetrachloride 1A1Td
1735 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1736 SiCl4 Silane, tetrachloro- 1A1Td
1737 CBrCl2F bromodichlorofluoromethane   
1738 CBrCl3 Methane, bromotrichloro- 1A1C3v
1739 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1740 GeCl4 Germanium Tetrachloride 1A1Td
1741 CBr2ClF dibromochlorofluoromethane   
1742 CBr2Cl2 dibromodichloromethane 1A1C2v
1743 CFBr3 fluorotribromomethane 1A1C3v
1744 CBr3Cl tribromochloromethane 1A1C3v
1745 CBr4 Carbon tetrabromide 1A1Td
1746 SiBr4 Silicon tetrabromide 1A1Td
1747 GeBr4 Germanium tetrabromide   
1748 ClOF3 Chlorine trifluoride oxide 1A'Cs
1749 SF4 Sulfur tetrafluoride 1A1C2v
1750 SeF4 Selenium tetrafluoride   
1751 SCl4 Sulfur tetrachloride   
1752 C2HF3 Trifluoroethylene 1A'Cs
1753 C2HF3+ Trifluoroethylene cation 2A"Cs
1754 CHClCCl2 Trichloroethylene 1A'Cs
1755 HClO4 perchloric acid 1ACs
1756 HSO3F Fluorosulfonic acid 1AC1
1757 CF3OH trifluoromethanol 1A'Cs
1758 CH2ClCCCl 1,3-dichloropropyne   
1759 CHCl2CCH 3,3-dichloropropyne   
1760 CHCl2CHO dichloroacetaldehyde 1AC1
1761 CHCl2CHO dichloroacetaldehyde   
1762 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1763 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1764 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1765 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1766 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1767 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1768 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1769 SiCl3CH3 methyltrichlorosilane 1A1C3v
1770 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1771 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1772 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1773 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1774 CH2FCH2CH2F 1,3-difluoropropane   
1775 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1776 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1777 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1778 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1779 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1780 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1781 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1782 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1783 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1784 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1785 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1786 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1787 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1788 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1789 C2H2N2O Furazan   
1790 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1791 NH3BF3 Amminetrifluoroboron 1A1C3v
1792 C6H2 hexatriyne 1ΣgD∞h
1793 C6H4 Benzyne 1A1C2v
1794 C6H5- phenyl anion 1A1C2v
1795 C6H6 Prismane   
1796 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1797 C6H6 Benzvalene 1A1C2v
1798 C6H6 Dewar Benzene   
1799 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1800 C6H6 Trimethylenecycopropane 1A'D3h
1801 C6H7+ benzene, protonated 1A1C2v
1802 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1803 C6H8 1,4-Cyclohexadiene 1AgC2v
1804 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1805 C6H10 1,5-Hexadiene 1AgC2
1806 C6H10 3-Hexyne 1A1C2v
1807 C6H10 cyclohexene 1AC2
1808 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1809 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1810 C6H12 (E)-2-Hexene 1AC1
1811 C6H12 (E)-hex-3-ene 1AGCi
1812 C6H12 (Z)-hex-2-ene 1AC1
1813 C6H12 (Z)-hex-3-ene 1AC2
1814 C6H12 2,3-dimethylbut-1-ene 1A'C2
1815 C6H12 Cyclohexane 1Atwist boat
1816 C6H12 hex-1-ene 1A'Cs
1817 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1818 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1819 C4H2N2 Fumaronitrile 1AgC2h
1820 C2H2N4 sym-tetrazine 1AgD2h
1821 C4H4N2 Pyrazine 1AgD2h
1822 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1823 B3N3H6 borazine 1A1'D3h
1824 C6H6 Fulvene 1A1C2v
1825 C5H6N+ Pyridinium 1A1C2v
1826 C5H7N Cyclobutanecarbonitrile 1A'Cs
1827 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1828 C5H11N Piperidine 1A'NH axial
1829 Na2CO3 Sodium Carbonate 1A1C2v
1830 C2O4-- oxalate anion 1A1D2d
1831 MgSO4 Magnesium Sulfate 1A1C2v
1832 N2O4 Dinitrogen tetroxide 1AgD2d
1833 C3H2O3 vinylene carbonate   
1834 C2H2O4 Oxalic Acid 1AgC2h
1835 C2H3NO3 Oxamic acid 1A'H out
1836 C2H3NO3 Oxamic acid 1A'H in
1837 C2H4N2S2 Ethanedithioamide 1AGC2h
1838 C2H4CO3 Ethylene carbonate 1A1C2v
1839 C2H4CO3 Ethylene carbonate 1AC2
1840 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1841 C5H6O 2H-Pyran   
1842 C5H6O 2-methylfuran 1A'Cs
1843 C5H6O 3-Methylfuran 1A'Cs
1844 C5H6O Pentadienal   
1845 C4H6O2 γ–Butyrolactone 1AC1
1846 C4H6O2 2,3-Butanedione 1AgC2h
1847 C4H6O2 Crotonic Acid 1A'Cs
1848 C4H6OS Vinyl sulfoxide 1A'Cs
1849 C3H6O3 1,3,5-Trioxane 1A1C1
1850 C3H6S3 1,3,5-Trithiane 1A1C3v
1851 C4H7NO 2-Pyrrolidinone 1AC1
1852 C4H7NO Ethoxyacetonitrile 1A'Cs
1853 C3H7ONO Propyl nitrite 1A'Cs
1854 C3H7ONO Propyl nitrite 1AC1
1855 CH3CH(NH2)COOH Alanine 1AC1
1856 CH3NHCH2COOH Sarcosine 1AC1
1857 NH2CH2CH2COOH β–alanine 1AC1
1858 C5H8O Cyclopentanone 1AC2
1859 C5H8O Methyl cyclopropyl ketone 1A'Cs
1860 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1861 C4H8O2 1,3-Dioxane 1A'Cs
1862 C4H8O2 Ethyl acetate 1A'Cs
1863 C5H10O 2-methylbutyraldehyde 1AC1
1864 C5H10O 3-Pentanone 1A1C2v
1865 C5H10O Pentanal 1A'C1
1866 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1867 C5H12O 3-Pentanol 1AC1
1868 C4F2 difluorobutadiyne   
1869 ClCOClCO Oxalyl chloride 1AGC2h
1870 B2F4 Diboron tetrafluoride 1AGD2h
1871 B2Cl4 Diboron tetrachloride 1A1D2
1872 C2ClF3 Ethene, chlorotrifluoro-   
1873 CF2CCl2 difluorodichloroethylene 1A1C2v
1874 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1875 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1876 C2Br4 tetrabromoethene   
1877 CF3OF Trifluoromethylhypofluorite 1A'Cs
1878 SiF5- silicon pentafluoride anion   
1879 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1880 AsF5 Arsenic pentafluoride 1A1'D3h
1881 SF5 Sulfur pentafluoride 2A1C4v
1882 SF5+ pentafluoro sulfur cation 1A1'D3h
1883 BrF5 bromine pentafluoride 1A1C4v
1884 ClF5 chlorinepentafluoride 1A1C4v
1885 CF3CHO trifluoroacetaldehyde 1A'Cs
1886 CCl3CHO trichloroacetaldehyde 1A'Cs
1887 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1888 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1889 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1890 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1891 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1892 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1893 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1894 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1895 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1896 CF3COOH trifluoroacetic acid 1A'Cs
1897 C4H3ClO Furan, 2-chloro 1A'Cs
1898 C4H3ClO Furan,3-chloro 1A'Cs
1899 C4H8O2 Butanoic acid 1AC1
1900 C6H5CH2 benzyl radical 2B1Cs
1901 C7H7 cycloheptatrienyl radical 2A2C2v
1902 C7H7+ cycloheptatrienyl cation 1A1'D7h
1903 C7H8 Norbornadiene 1A1C2v
1904 C7H12 Norbornane 1A1C2v
1905 C7H14 cycloheptane 1AC2
1906 C7H16 2-methylhexane 1AC1
1907 CH(CN)3 tricyanomethane   
1908 HN=C=C(CN)2 Dicyanoketenimine   
1909 C6H13N 2-Methylpiperidine 1AC1
1910 C6H13N cyclohexanamine 1AC1
1911 C6H15N triethylamine 1AC3
1912 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1913 C5H4O2 furfural 1A'OCCO cis
1914 C5H4O2 furfural 1A'OCCO trans
1915 C6H6O 2,5-Cyclohexadienone 1A1C2v
1916 HO2CCHNH2CH2OH Serine 1AC1
1917 C5H8O2 Acetylacetone 1AC2
1918 C7H10 Norbornene   
1919 C6H10O cyclohexanone 1A'Cs
1920 C6H12O Oxepane   
1921 C3H7OC3H7 di-n-propyl ether 1A1C2v
1922 C3H7OC3H7 di-n-propyl ether 1AC2
1923 F2CCCF2 tetrafluoroallene   
1924 CF3COO- trifluoro acetate anion 1A'Cs
1925 CF3COF trifluoroacetyl fluoride 1A'Cs
1926 PF6 Hexafluorophosphate neutral 2B2C2v
1927 PF6- Hexafluorophosphate ion 1A1GOh
1928 SF6 Sulfur Hexafluoride 1A1GOh
1929 SeF6 Selenium hexafluoride 1A1GOh
1930 SF5Cl sulfur chloropentafluoride 1A1C4v
1931 CF3CHF2 pentafluoroethane 1A'Cs
1932 C6H5F Fluorobenzene 1A1C2v
1933 C6H5Cl chlorobenzene 1A1C2v
1934 C6H5Br bromobenzene 1A1C2v
1935 C8H6 Calicene 1A1C2v
1936 C6H5CCH phenylacetylene 1A1C2v
1937 C8H6 benzocyclobutadiene 1A1C2v
1938 C8H6 Pentalene 1AgC2h
1939 C6H5CHCH2 Styrene 1A'Cs
1940 C8H8 cubane 1A1GOh
1941 C8H8 cyclooctatetraene 1A1D2d
1942 C6H5CH2CH3 Ethylbenzene 1A'Cs
1943 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1944 C8H14 Bicyclo[2.2.2]octane 1A1D3
1945 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1946 C6H5CN phenyl cyanide 1A1C2v
1947 C6H12N2 Triethylenediamine 1A1'D3h
1948 S4N4 Tetrasulfur tetranitride   
1949 S8 Octasulfur 1A1D4d
1950 C6H4O2 parabenzoquinone 1AgD2h
1951 C6H5CHO benzaldehyde 1A'Cs
1952 C6H5OCH3 Anisole 1A'Cs
1953 C5H9NO2 Proline 1AC1
1954 C6H12O2 Methyl pivalate 1AC1
1955 C6H12O2 Hexanoic acid 1A1Cs
1956 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1957 C4F4 tetrafluorcyclobutadiene 1AGC2h
1958 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1959 CF3CF2Cl pentafluorochloroethane 1A'Cs
1960 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1961 C2F6 hexafluoroethane 1A1gD3d
1962 C2Cl6 hexachloroethane 1A1gD3d
1963 C6H4F2 orthodifluorobenzene 1A1C2v
1964 C6H4F2 1,4-difluorobenzene 1AgD2h
1965 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1966 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1967 C6H4Cl2 1,4-dichlorobenzene   
1968 C6H5NO nitrosobenzene 1A'Cs
1969 C9H8 Indene 1A'Cs
1970 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1971 C9H20 Nonane 1A1C2v
1972 C(CN)4 tetracyanomethane 1A1Td
1973 C5H4N4 purine 1ACs
1974 C8H7N Indole 1A'Cs
1975 C3H3N3O3 cyanuric acid 1A1'D3h
1976 C6H5COOH benzoic acid 1A'Cs
1977 CH3COC6H5 acetophenone 1AC1
1978 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1979 C3F6 hexafluoropropene   
1980 C6H3F3 Benzene trifluoride 123 1A1C2v
1981 C8H18O 1-Octanol   
1982 C10H8 Azulene 1A1C2v
1983 C10H8 naphthalene 1AgD2h
1984 C10H10 bullvalene   
1985 C10H16 adamantane 1A1Td
1986 C6N4 Tetracyanoethylene 1AGD2h
1987 C10H22 Decane 1AGC2h
1988 C4F6 perfluorobutadiene 1AgC2h
1989 C4F6 perfluorobutadiene 1AC2
1990 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1991 C12H8 biphenylene 1AgD2h
1992 C12H10 Heptalene 1AC2
1993 S2F10 disulphur decafluoride   
1994 C14H10 Anthracene 1AgD2h
1995 C14H14 Bibenzyl 1AC2
1996 C12H10N2 azobenzene 1AGC2h
1997 C6H5COC6H5 benzophenone 1AC2
1998 C16H10 Pyrene 1AgD2h
1999 C19H16 Triphenylmethane 1AC3
2000 C24H12 Coronene 1A1GD6h

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 HeH Helium hydride heh  
4 Zn- Zinc atom anion zn-  
5 Zn+ Zinc atom cation zn+  
6 Ti- Titanium atom anion ti-  
7 Ti+ Titanium atom cation ti+  
8 Sn Tin atom sn  
9 Sn+ Tin cation sn+  
10 SiH4+ Silane cation sih4+  
11 SnH4 Stannane snh4  
12 Sb Antimony atom sb  
13 SbH Antimony monohydride sbh  
14 SbH3 Stibine sbh3  
15 Cr Chromium atom cr  
16 Te Tellurium atom te  
17 Te+ Tellurium atom cation te+  
18 TeH Telluryl radical teh  
19 H2Te Hydrogen Telluride h2te  
20 Mn Manganese atom mn  
21 I Iodine atom iodine  
22 I- Iodine atom anion iodine-  
23 I+ Iodine atom cation iodine+  
24 HI Hydrogen iodide hi  
25 HI+ Hydrogen iodide cation hi+  
26 H2I+ Iodonium h2i+  
27 Fe Iron atom fe  
28 Xe Xenon atom xe  
29 NeH neon hydrogen neh  
30 XeH+ Xenon, protonated xeh+  
31 Co Cobalt atom cobalt  
32 Ni Nickel atom ni  
33 Li2- lithium diatomic anion li2-  
34 Li2+ lithium diatomic cation li2+  
35 NaLi- lithium sodium anion lina-  
36 SiC+ silicon monocarbide cation sic+  
37 TiN Titanium mononitride tin  
38 SbN Antimony nitride sbn  
39 TeO Tellurium monoxide teo  
40 Te2 Tellurium diatomic te2  
41 H2ONH3 Water Ammonia Dimer h2onh3  
42 LiI Lithium Iodide lii  
43 NaI Sodium Iodide nai  
44 KI Potassium Iodide ki  
45 ZnF- Zinc monofluoride anion znf-  
46 ZnF+ Zinc monofluoride cation znf+  
47 AlI Aluminum monoiodide ali  
48 SbF Antimony monofluoride sbf  
49 SbCl Antimony monochloride sbcl  
50 IO Iodine monoxide io  
51 ClF- clorine monofluoride anion clf-  
52 IF Iodine monofluoride if  
53 ICl Iodine monochloride icl  
54 IBr Iodine monobromide ibr  
55 I2 Iodine diatomic i2  
56 I2+ Iodine diatomic cation i2+  
57 HOI Hypoiodous acid hoi  
58 FHF Hydrogen difluoride fhf  
59 CH3Cl+ Methyl chloride cation ch3cl+  
60 CH3I methyl iodide ch3i  
61 SiH3I Silyl Iodide sih3i  
62 C3H3+ cyclopropenyl cation cpr+  
63 CuCN Copper cyanide cucn  
64 HCNN diazomethyl radical hcnn  
65 NH2BHNH2 diaminoborane nh2bhnh2  
66 NH2CH2NH3+ diaminoethane, protonated pdam  
67 SCTe Carbon sulfide Telluride scte  
68 TeO2 Tellurium Dioxide teo2  
69 CS2H+ Carbon disulfide, protonated cs2h+  
70 HNNO nitrosoazane hnno  
71 HNO2 Nitrous acid hno2  
72 CH3CO- Acetyl anion ch3co-  
73 NH3CHO+ Formamide, N-Protonated nh3cho+  
74 H2OH2CO water formaldehyde dimer h2oh2co  
75 CH3OHH2O methanol water dimer ch3ohh2o  
76 H2OCH3OH water methanol dimer h2och3oh  
77 ICN Cyanogen iodide icn  
78 INO Nitrosyl iodide ino  
79 I3- triiodide i3-  
80 CH2FI fluoroiodomethane ch2fi  
81 CH2ClI chloroiodomethane ch2cli  
82 CH2BrI bromoiodomethane ch2bri  
83 CH2I2 Diiodomethane ch2i2  
84 CH2CHF+ fluoroethene cation ch2chf+  
85 C2H3I Vinyl iodide c2h3i  
86 CH3SiFH2 fluoromethylsilane ch3sifh2  
87 C2H5I Ethyl iodide c2h5i  
88 XeF2 Xenon difluoride xef2  
89 CH3CHCHCH3 2-Butene, (E)- bute2e  
90 CH3CHCHCH3 2-Butene, (Z)- bute2z  
91 B(CH3)3 trimethylborane bme3  
92 SiH(CH3)3 trimethylsilane trimsi  
93 C3H7N Azetidine azet  
94 Li2O2 dilithium dioxide li2o2  
95 CO3 Carbon trioxide co3  
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 C2H3NO Nitrosoethylene c2h3no  
102 C3H4O 2-Propyn-1-ol c107197  
103 C3H4O Methylketene c6004440  
104 NH2CONH2+ Urea cation urea+  
105 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
106 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
107 HCOOHH2O Formic acid water dimer hcoohh2o  
108 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
109 CH3SOCH3 Dimethyl sulfoxide dmso  
110 CH3COHCH3+ acetone, protonated acetoneh+  
111 H2OCH3OCH3 water dimethylether dimer h2och3och3  
112 Na2F2 Sodium Fluoride Dimer na2f2  
113 Na2Cl2 Disodium dichloride na2cl2  
114 AlBr3 Aluminum Bromide albr3  
115 ClO3 Chlorine trioxide clo3  
116 BrO3- Bromate anion bro3-  
117 SbF3 Antimony Trifluoride sbf3  
118 SbCl3 Antimony Trichloride sbcl3  
119 AsBr3 Arsenic tribromide asbr3  
120 NI3 Nitrogen triiodide ni3  
121 PI3 Phosphorus triiodide pi3  
122 IF3 iodone trifluoride if3  
123 CHCl3 Chloroform chcl3  
124 CHF2I difluoroiodomethane chf2i  
125 CHFClI fluorochloroiodomethane chfcli  
126 CHCl2I dichloroiodomethane chcl2i  
127 CHI3 Iodoform chi3  
128 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
129 C2H2Br2 1,1-dibromoethene c2h2br2  
130 CH2FCHO Fluoroacetaldehyde ch2fcho  
131 CH2CFCH3 2-fluoropropene 2fpro  
132 C3H9O+ trimethyl oxonium cation c3h9o+  
133 C5H6 1,3-Cyclopentadiene c542927  
134 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
135 C5H6 Cyclopropylacetylene c6746947  
136 C5H7 1,3-pentadienyl radical pdyl  
137 C5H8 1,3-Butadiene, 2-methyl- c78795  
138 C5H8 1,3-Pentadiene, (E)- c2004708  
139 C5H8 Cyclopentene c142290  
140 CH3CCCH2CH3 2-Pentyne 2pentyne  
141 C5H11 2-Methylbut-2-yl radical c4348350  
142 C2H3N3 1H-1,2,4-Triazole c288880  
143 C4H5N 2H-pyrrole pyrrole2  
144 C4H5N 3H-pyrrole pyrrole3  
145 CH2CHCH2CN Allylcyanide ch2chch2cn  
146 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
147 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
148 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
149 CH3C(O)OO acetyl peroxy radical ch3coo2  
150 C4H4O+ Furan cation furan+  
151 C4H6O Cyclobutanone cbutone  
152 C4H8O Furan, tetrahydro- thf  
153 C4H10O+ 1-Butanol cation butanol1+  
154 C4H9SH 1-Butanethiol bush  
155 CCl4+ Carbon tetrachloride cation ccl4+  
156 CF3I trifluoroiodomethane cf3i  
157 CCl3I trichloroiodomethane ccl3i  
158 CFClBrI fluorochlorobromoiodomethane cfclbri  
159 CF2I2 difluorodiiodomethane cf2i2  
160 CCl2I2 dichlorodiiodomethane ccl2i2  
161 CBr3I tribromoiododmethane cbr3i  
162 CI4 tetraiodomethane ci4  
163 SiI4 silicon tetraiodide sii4  
164 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
165 CHClCCHCl 1,3-dichloroallene chclcchcl  
166 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
167 NH3BCl3 Amminetrichloroboron nh3bcl3  
168 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
169 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
170 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
171 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
172 C4H9F 1-fluorobutane butaf1  
173 CH3CHFCH2CH3 2-fluorobutane butaf2  
174 XeF4 Xenon tetrafluoride xef4  
175 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
176 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
177 C6H5 phenyl phenyl  
178 C6H6 2,4-Hexadiyne hexadiyne  
179 C6H6 3,4-Dimethylenecyclobutene cb34m  
180 C6H6 Benzene benzene  
181 C6H6+ Benzene cation c6h6+  
182 C6H8 (E)-hexa-1,3,5-triene c821078  
183 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
184 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
185 C6H8 1,3-Cyclohexadiene cyhexadiene13  
186 C6H8 3-Methylenecyclopentene c930267  
187 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
188 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
189 C6H10 1,3-Hexadiene, (E)- hexdi13e  
190 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
191 C6H10 1,4-Hexadiene, (E)- hexdi14t  
192 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
193 C6H10 1-Butyne, 3,3-dimethyl- c917920  
194 C6H10 1-Hexyne hexyne1  
195 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
196 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
197 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
198 C6H10 2-Hexyne c764352  
199 C6H10 Cyclopentene, 1-methyl- c693890  
200 C6H10 Cyclopentene, 3-methyl- c1120623  
201 C6H10 Cyclopentene, 4-methyl- c1759815  
202 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
203 C6H12 (E)-3-methylpent-2-ene c616126  
204 C6H12 (Z)-3-methylpent-2-ene c922623  
205 C6H12 2,3-dimethyl-but-2-ene tmeet  
206 C6H12 3-methylenepentane c760214  
207 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
208 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
209 C6H12 Cyclopentane, methyl- c96377  
210 C6H12 Ethylcyclobutane c4806615  
211 C6H14 Butane, 2,2-dimethyl- buta22  
212 C6H14 Hexane hexane  
213 C6H14 Pentane, 2-methyl- penta2  
214 C6H14 Pentane, 3-methyl- penta3  
215 C4N2 2-Butynedinitrile c4n2  
216 C3H3N3 1,3,5-Triazine triazine135  
217 CH3N5 5-Aminotetrazole c4418615  
218 C4H4N2 1,3-Diazine diazine13  
219 C4H4N2 Pyridazine pyridazine  
220 C4H4N2 Succinonitrile c110612  
221 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
222 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
223 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
224 C5H5N E-2,4-pentadienenitrile bdcn  
225 C5H5N Pyridine pyridine  
226 C4H6N2 1H-Imidazole, 2-methyl- c693981  
227 C5H7N (E)-2-Pentenenitrile c26294984  
228 C5H7N (E)-3-Pentenenitrile c16529661  
229 C5H7N (Z)-2-Pentenenitrile c25899507  
230 C5H7N 1H-Pyrrole, 1-methyl- c96548  
231 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
232 C5H9N Butanenitrile, 2-methyl- c18936179  
233 C5H9N Pentanenitrile c110598  
234 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
235 C5H11N Cyclopentanamine cypentam  
236 C4H12N2 1,2-Butanediamine c4426486  
237 C4H12N2 2-Methyl-1,2-propanediamine c811938  
238 Li2CO3 Lithium Carbonate li2co3  
239 C4H4O2 2(5H)-Furanone furanone  
240 C4H4O2 2-Oxetanone, 4-methylene- c674828  
241 C2H4N2O2 Oxalamide oxalamide  
242 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
243 C3H4S3 1,3-Dithiolane-2-thione c822388  
244 C2H4O4 Formic acid dimer fadimer  
245 C4H5NO 3-Methylisoxazole isox3m  
246 C4H5NO Isoxazole, 5-methyl- c5765446  
247 C4H5NS 4-Methylthiazole c693958  
248 C5H6S Thiophene, 2-methyl- c554143  
249 C5H6S Thiophene, 3-methyl- c616444  
250 C4H6O2 2-Propenoic acid, methyl ester c96333  
251 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
252 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
253 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
254 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
255 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
256 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
257 CH6N4S Carbonothioic dihydrazide thiacarb  
258 C2H6N2O2 (E)-Azodioxymethane c37765154  
259 C2H6N2O2 Dimethylnitroamine c4164287  
260 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
261 C2H6O3S Sulfurous acid, dimethyl ester c616422  
262 C4H7NO Methacrylamide c79390  
263 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
264 HCONH2CN2H4 formamide aminomethanimine dimer d13  
265 CH3CH(CH3)ONO Isopropyl nitrite c541424  
266 NH2COOC2H5 Urethane urethane  
267 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
268 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
269 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
270 NH2CONHC2H5 Urea, ethyl- c625525  
271 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
272 C4H8O2 1,4-Dioxane dioxan14  
273 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
274 C4H8OS s-Ethyl thioacetate c625605  
275 C3H8O3 1,2,3-Propanetriol glycerin  
276 C3H8O2S (Methylsulfonyl)ethane c594434  
277 C4H9NO Butanamide c541355  
278 C4H9NO Propanamide, 2-methyl- c563837  
279 C5H10O 2-Butanone, 3-methyl- c563804  
280 C5H10O 2H-Pyran, tetrahydro- c142687  
281 C5H10O 2-Pentanone mpk  
282 C5H10O Cyclopentanol c96413  
283 C5H10O Oxetane, 3,3-dimethyl- c6921353  
284 C5H10S 3-Ethylthio-1-propene c5296628  
285 C5H10S Cyclopentanethiol c1679078  
286 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
287 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
288 C4H10O2 1,1-Dimethoxyethane c534156  
289 C4H10O2 1,3-Butanediol budiol13  
290 C4H10O2 1,4-Butanediol budiol14  
291 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
292 C4H10OS Diethyl sulfoxide c70291  
293 C4H10S2 1,4-Butanedithiol budisl14  
294 C4H11NO Diethylhydroxylamine c3710847  
295 C5H12O 1-Butanol, 2-methyl- c137326  
296 C5H12O 1-Butanol, 3-methyl- c123513  
297 C5H12O 1-Pentanol pentanol1  
298 C5H12O 2-Butanol, 3-methyl- c598754  
299 C5H12O 2-Pentanol peol2  
300 C5H12O Butane, 1-methoxy- meobu  
301 C5H12O Propane, 1-ethoxy- proet  
302 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
303 C5H12S 1-Butanethiol, 2-methyl- c1878188  
304 C5H12S 1-Butanethiol, 3-methyl- c541311  
305 C5H12S 1-Pentanethiol c110667  
306 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
307 C5H12S 2-Butanethiol, 2-methyl- c1679090  
308 C5H12S 2-Butanethiol, 3-methyl- c2084186  
309 C5H12S Butane, 1-(methylthio)- c628295  
310 C5H12S Ethyl propyl sulfide c4110503  
311 C5H12S Propane, 2-(ethylthio)- c5145993  
312 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
313 CF3CN Acetonitrile, trifluoro- cf3cn  
314 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
315 C2F4 Tetrafluoroethylene c2f4  
316 C2F4+ Tetrafluoroethylene cation c2f4+  
317 C2FCl3 fluorotrichloroethene c2fcl3  
318 C2Cl4 Tetrachloroethylene c2cl4  
319 PF5 Phosphorus pentafluoride pf5  
320 PCl5 Phosphorus pentachloride pcl5  
321 SbCl5 Antimony pentachloride sbcl5  
322 IF5 pentafluoroiodine if5  
323 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
324 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
325 C4H8Cl2 1,4-Dichlorobutane c110565  
326 C4H8Cl2 Butane, 1,2-dichloro- c616217  
327 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
328 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
329 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
330 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
331 C5H11Cl Pentane, 1-chloro- pencl1  
332 C6H5CH3 toluene toluene  
333 C7H8 cycloheptatriene cht  
334 C7H8 Quadricyclane qucy  
335 C7H16 3-methylhexane hex3m  
336 C7H16 heptane heptane  
337 C6H7N 2-Methylpyridine mp  
338 C6H5NH2 aniline aniline  
339 N2O5 Dinitrogen pentoxide n2o5  
340 C4H2O3 Maleic Anhydride malan  
341 C6H5O phenoxy radical phenoxy  
342 C5H5NO 2(1H)-Pyridinone c72762006  
343 C5H5NO 2(3H)-Pyridinone c9000048  
344 C5H5NO 2(5H)-Pyridinone c9000037  
345 C5H5NO 2-Pyridinol c109104  
346 C5H5NO 3(2H)-Pyridinone c9000004  
347 C5H5NO 3(4H)-Pyridinone c9000026  
348 C5H5NO 3(6H)-Pyridinone c9000015  
349 C5H5NO 3-Pyridinol c109002  
350 C5H5NO 4(1H)-Pryidinone c9000060  
351 C5H5NO 4(3H)-Pryidinone c9000059  
352 C5H5NO 4-Pyridinol c626642  
353 C6H5OH phenol phenol  
354 C6H6O 2,4-Cyclohexadienone c24599573  
355 C6H5SH Benzenethiol phsh  
356 C4H8O2S Sulfolane sulfolane  
357 CH(C2H3)3 trivinyl methane tvm  
358 C6H12O hexanal c6h12o  
359 CF3COCl trifluoroacetyl chloride cf3cocl  
360 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
361 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
362 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
363 CCl3CHCl2 pentachloroethane ccl3chcl2  
364 CH3C6H4CH3 meta-xylene mxylene  
365 CH3C6H4CH3 paraxylene pxylene  
366 C8H16 cyclooctane cyclooct  
367 C8H18 Octane c8h18  
368 C4O4-- squarate dianion c4o4--  
369 C4H4N2O2 Uracil uracil  
370 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
371 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
372 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
373 IF7 Iodine heptafluoride if7  
374 C6H4F2 metadifluorobenzene mdfb  
375 C9H12 n-propyl benzene prbz  
376 C6H5NO2 Nitrobenzene c6h5no2  
377 C6N4- tetracyanoethylene anion tcne-  
378 C3F8 perfluoropropane c3f8  
379 Fe(CO)5 Iron pentacarbonyl ipc  
380 Fe(C5H5)2 ferrocene fecp2  
381 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
382 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
383 C12H8 Acenaphthylene acenaph  
384 C12H10 biphenyl biphenyl  
385 C6H12O6 Inositol inositol  
386 C6F6 hexafluorobenzene c6f6  
387 C13H10 Fluorene fluorene  
388 C14H10 Phenanthrene phenanthrene  
389 C18H12 Tetracene tetracene  
390 C60 Buckminsterfullerene c60