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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 QCISD(T) /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 cation 1ΣC∞v
53 CaH Calcium monohydride 2ΣC∞v
54 CaH+ Calcium monohydride cation 2ΣC∞v
55 TiH Titanium monohydride 4ΦC∞v
56 ZnH Zinc monohydride 2ΣC∞v
57 ZnH+ Zinc, protonated   
58 BeH2 beryllium dihydride 1ΣgD∞h
59 BeH2+ Beryllium dihydride cation 2ΣC∞v
60 BeH2+ Beryllium dihydride cation 2ΣuD∞h
61 BeH2+ Beryllium dihydride cation   
62 MgH2 magnesium dihydride 1ΣgD∞h
63 CaH2 Calcium Hydride 1ΣgD∞h
64 ZnH2 Zinc hydride 1ΣgD∞h
65 B Boron atom 2PKh
66 B Boron atom 4PKh
67 B- Boron atom anion 3PKh
68 B+ Boron atom cation 1SKh
69 Al Aluminum atom 2PKh
70 Al- Aluminum atom anion 3PKh
71 Al+ Aluminum atom cation 1SKh
72 Sc Scandium atom 2DKh
73 Sc+ Scandium cation 3DKh
74 Ga Gallium atom 2P 
75 Ga- Gallium atom anion 3POh
76 Ga+ Gallium atom cation 1S 
77 BH Boron monohydride 1ΣC∞v
78 BH Boron monohydride 3ΠC∞v
79 BH- boron monohydride anion 2ΠC∞v
80 BH- boron monohydride anion 4ΣC∞v
81 BH+ boron monohydride cation 2ΣC∞v
82 AlH aluminum monohydride 1ΣC∞v
83 AlH- aluminum monohydride anion 2ΠC∞v
84 AlH+ aluminum monohydride cation 2ΣC∞v
85 ScH Scandium monohydride 1ΣC∞v
86 ScH+ Scandium monohydride cation 2ΣC∞v
87 GaH Gallium monohydride 1ΣC∞v
88 GaH+ Gallium monohydride cation 2ΣC∞v
89 BH2 boron dihydride 2A1C2v
90 BH2- boron dihydride anion 3B1C2v
91 BH2- boron dihydride anion 1A1C2v
92 BH2+ Boron dihydride cation 1ΣgD∞h
93 AlH2 aluminum dihydride 2A1C2v
94 AlH2- aluminum dihydride anion 1A1C2v
95 AlH2+ aluminum dihydride cation 1ΣgD∞h
96 BH3 boron trihydride 1A1'D3h
97 BH3- boron trihydride anion 2A2"D3h
98 BH3+ boron trihydride cation 2E'D3h
99 BH3+ boron trihydride cation 2B2C2v
100 BH3+ boron trihydride cation  C2v
101 AlH3 aluminum trihydride 1A1'D3h
102 AlH3- aluminum trihydride anion 2A2"D3h
103 AlH3- aluminum trihydride anion  C3v
104 AlH3+ aluminum trihydride cation 2ED3h
105 AlH3+ aluminum trihydride cation 2A1C2v
106 ScH3 Scandium trihydride 1A1'D3h
107 ScH3 Scandium trihydride 1A1C3v
108 GaH3 Gallium trihydride 1A1'D3h
109 BH4 borohydride 2B2C2v
110 BH4- borohydride anion 1A1Td
111 AlH4- Aluminum tetrahydride anion 1A1Td
112 C Carbon atom 3P0Kh
113 C Carbon atom 3P1Kh
114 C- Carbon atom anion 4SKh
115 C- Carbon atom anion 2DKh
116 C+ Carbon atom cation 2PKh
117 Si Silicon atom 3PKh
118 Si Silicon atom 1SKh
119 Si- Silicon atom anion 4SKh
120 Si+ Silicon atom cation 2PKh
121 Ti Titanium atom 3FKh
122 Ge Germanium atom 3PKh
123 Ge- Germanium anion 4SKh
124 Ge+ Germanium cation 2PKh
125 CH Methylidyne 2Π1/2C∞v
126 CH Methylidyne 4Σ-C∞v
127 CH- methylidyne anion 3ΣC∞v
128 CH+ Methylidyne cation 1ΣC∞v
129 SiH Silylidyne 2ΠC∞v
130 SiH- silicon monohydride anion 3ΣC∞v
131 SiH+ silicon monohydride cation 1ΣC∞v
132 GeH germylidene 2ΠC∞v
133 GeH+ Germaniun monohyrdide cation 1ΣC∞v
134 CH2 Methylene 3B1C2v
135 CH2 Methylene 3ΣGD∞h
136 CH2 Methylene 1A1C2v
137 CH2- methylene anion 2B1C2v
138 CH2+ methylene cation 2A1C2v
139 CH2+ methylene cation 2ΠD∞h
140 SiH2 silicon dihydride 1A1C2v
141 SiH2 silicon dihydride 3B1C2v
142 SiH2- silicon dihydride anion 2B1C2v
143 SiH2+ silicon dihydride cation 2A1C2v
144 GeH2 germylene 1A1C2v
145 GeH2- germylene anion 2B1C2v
146 CH3 Methyl radical 2A1D3h
147 CH3- methyl anion 1A1C3v
148 CH3+ methyl cation 1A1'D3h
149 SiH3 Silyl radical 2A1C3v
150 SiH3- Silyl anion 1A1C3v
151 SiH3+ Silyl cation 1A1'D3h
152 GeH3 Germyl radical 2A1C3v
153 GeH3+ germyl cation 1A1'D3h
154 CD4 methane-d4 1A1Td
155 CH2D2 methane-d2 1A1C2v
156 CH3D methane-d 1A1C3v
157 CH4 Methane 1A1Td
158 CH4- Methane anion 2A1Td
159 CH4- Methane anion 2A1C3v
160 CH4+ Methane cation 2B1C2v
161 CH4+ Methane cation 2T2Td
162 CH4+ Methane cation 2B2D2d
163 CHD3 methane-d3 1A1C3v
164 SiH2D2 silane-d2   
165 SiH4 Silane 1A1Td
166 GeH4 Germane 1A1Td
167 SiH5+ Silane, protonated   
168 N Nitrogen atom 4SKh
169 N- Nitrogen atom anion 3SKh
170 N+ Nitrogen atom cation 3PKh
171 P Phosphorus atom 4SKh
172 P- Phosphorus atom anion 3PKh
173 P+ Phosphorus atom cation 3PKh
174 V Vanadium atom 4FKh
175 V+ Vanadium atom cation 5DKh
176 As Arsenic atomic 4SKh
177 As- Arsenic anion 3PKh
178 As+ Arsenic cation 3PKh
179 NH Imidogen 3Σ-C∞v
180 NH Imidogen 1Σ+C∞v
181 NH- Imidogen anion 2ΠC∞v
182 NH+ imidogen cation 2ΠC∞v
183 PH phosphorus monohydride 3Σ-C∞v
184 PH phosphorus monohydride 1ΔC∞v
185 PH- phosphorus monohydride anion 2ΠC∞v
186 PH+ phosphorus monohydride cation 2ΠC∞v
187 AsH Arsenic monohydride 3ΣC∞v
188 AsH Arsenic monohydride 1ΣC∞v
189 AsH+ Arsenic monohydride cation 2ΠC∞v
190 ND2 Amidogen-d2 2B1C2v
191 NH2 Amino radical 2B1C2v
192 NH2- amino anion 1A1C2v
193 NH2+ Amino cation 3B1C2v
194 NH2+ Amino cation 1A1C2v
195 PH2 Phosphino radical 2B1C2v
196 PH2- Phosphino anion 1A1C2v
197 PH2+ Phosphino cation 1A1C2v
198 AsH2 Arsenic dihydride 2A1C2v
199 AsH2+ Arsenic dihydride cation 1A1C2v
200 ND3 Ammonia-d3 1A1C3v
201 NH3 Ammonia 1A1C3v
202 NH3- Ammonia anion 2A1C3v
203 NH3+ ammonia cation 2A2"D3h
204 PH3 Phosphine 1A1C3v
205 PH3+ Phosphine cation 2A1C3v
206 AsH3 Arsine 1A1C3v
207 AsH3+ Arsine cation 2A1C3v
208 AsH4+ Arsonium   
209 NH4 Ammonium radical   
210 NH4+ ammonium cation 1A1Td
211 PH4 Phosphoranyl radical   
212 PH4+ phosphonium cation   
213 O Oxygen atom 3SKh
214 O- Oxygen atom anion 2PKh
215 O+ Oxygen atom cation 4SKh
216 S Sulfur atom 3PKh
217 S Sulfur atom   
218 S- Sulfur atom anion 2PKh
219 S+ Sulfur atom cation 4SKh
220 Se Selenium atom 3PKh
221 Se- Selenium atom anion 2PKh
222 Se+ Selenium atom cation 4SKh
223 DO Hydroxyl-d 2ΠC∞v
224 OH Hydroxyl radical 2ΠC∞v
225 OH- hydroxide anion 1ΣC∞v
226 OH+ hydoxyl cation 3ΣC∞v
227 OH+ hydoxyl cation 1ΣC∞v
228 DS Mercapto-d 2ΠC∞v
229 HS Mercapto radical 2ΠC∞v
230 HS- mercapto anion 1ΣC∞v
231 HS+ sulfur monohydride cation 3ΣC∞v
232 CrH+ Chromium hydride cation 5ΣC∞v
233 HSe Selenium monohydride 2ΠC∞v
234 HSe- selenium monohydride anion 1ΣC∞v
235 HSe+ selenium monohydride cation 3ΣC∞v
236 HSe+ selenium monohydride cation 1ΣC∞v
237 D2O Deuterium oxide 1A1C2v
238 H2O Water 1A1C2v
239 H2O- water anion 2A1C2v
240 H2O- water anion 2A'Cs
241 H2O+ water cation 2B1C2v
242 HDO Water-d1 1A1C2v
243 D2S Hydrogen sulfide-d2 1A1C2v
244 H2S Hydrogen sulfide 1A1C2v
245 H2S- Hydrogen sulfide anion 2A'Cs
246 H2S+ Hydrogen sulfide cation 2B1C2v
247 H2Se Hydrogen selenide 1A1C2v
248 H2Se+ Hydrogen selenide cation 2B1C2v
249 H3O+ hydronium cation 1A1C3v
250 H3S+ Sulfonium cation 1A1C3v
251 H3Se+ Hydrogen Selenide, protonated 1A1C3v
252 F Fluorine atom 2PKh
253 F- Fluorine atom anion 1SKh
254 F+ Fluorine atom cation 3SKh
255 F+ Fluorine atom cation 1DKh
256 Cl Chlorine atom 2PKh
257 Cl- Chlorine atom anion 1SKh
258 Cl+ Chlorine atom cation 3PKh
259 Cl+ Chlorine atom cation 1DKh
260 Br Bromine atom 2PKh
261 Br- Bromine atom anion 1SKh
262 Br+ Bromine atom cation 3PKh
263 DF Hydrofluoric acid-d 1ΣC∞v
264 HF Hydrogen fluoride 1ΣC∞v
265 HF- hydrogen fluoride anion 2ΣC∞v
266 HF+ hydrogen fluoride cation 2ΠC∞v
267 DCl Hydrochloric acid-d 1ΣC∞v
268 HCl Hydrogen chloride 1ΣC∞v
269 HCl- hydrogen chloride anion 2ΣC∞v
270 HCl+ hydrogen chloride cation 2ΠC∞v
271 HBr hydrogen bromide 1ΣC∞v
272 HBr- hydrogen bromide anion 2ΣC∞v
273 HBr+ hydrogen bromide cation 2ΠC∞v
274 H2F+ dihydrogen fluoride cation 1A1C2v
275 H2Cl+ dihydrogen monochloride cation 1A1C2v
276 H2Br+ protonated hydrogen bromide 2A1C2v
277 Ne Neon atom 1SKh
278 Ne Neon atom   
279 Ne- Neon atom anion 2SKh
280 Ne+ Neon atom cation 2PKh
281 Ar Argon atom 1SKh
282 Ar- Argon atom anion 2SKh
283 Ar+ Argon atom cation 2PKh
284 Kr Krypton atom 1SKh
285 Kr+ Krypton cation 2PKh
286 HeLi+ Helium Lithium cation   
287 NeH neon hydrogen 2ΣC∞v
288 NeH+ neon hydrogen cation 1ΣC∞v
289 ArH+ Argon hydride cation 1ΣC∞v
290 KrH+ Protonated Krypton 1ΣC∞v
291 H2Ar H2 Ar dimer 1ΣC∞v
292 Li2 Lithium diatomic 1ΣgD∞v
293 Li2- lithium diatomic anion 2ΣuD∞h
294 NaLi lithium sodium 1ΣC∞v
295 NaLi- lithium sodium anion 2ΣC∞v
296 NaLi+ lithium sodium cation 2ΣC∞v
297 LiK Lithium Potassium 1ΣC∞v
298 Na2 Sodium diatomic 1ΣgD∞h
299 Na2- sodium diatomic anion 2ΣuD∞h
300 Na2+ sodium diatomic cation 2ΣgD∞h
301 NaK Sodium Potassium 1ΣC∞v
302 NaK+ Sodium Potassium diatomic cation 1
303 K2 Potassium 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 1ΣC∞v
352 AlC Aluminum carbide 4ΣC∞v
353 BSi Boron silicide 4ΣC∞v
354 BSi Boron silicide 2ΣC∞v
355 C2 Carbon diatomic 1Σg+D∞h
356 C2 Carbon diatomic 3ΠuD∞h
357 C2- carbon diatomic anion 2ΣgD∞h
358 C2+ carbon diatomic cation 4ΣgD∞h
359 C2+ carbon diatomic cation 2ΠD∞h
360 SiC silicon monocarbide 3ΣC∞v
361 SiC silicon monocarbide 1ΣC∞v
362 SiC- silicon monocarbide anion 2ΣgC∞v
363 SiC+ silicon monocarbide cation 2ΠC∞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 CH3SiH3 methyl silane 1A1C3
416 Si2H6 disilane 1EuD3d
417 GeH3CH3 methyl germane 1A1C3v
418 C2H7+ Ethane, protonated 1AC2
419 LiN Lithium Nitride 3ΣC∞v
420 LiN Lithium Nitride 1ΣC∞v
421 LiN+ Lithium Nitride cation 4ΣC∞v
422 LiP Lithium monophosphide   
423 LiP Lithium monophosphide   
424 BeN Beryllium mononitride 4ΣC∞v
425 BeN Beryllium mononitride 2ΠC∞v
426 BeN- Beryllium mononitride anion 1ΣC∞v
427 BeN+ Beryllium mononitride cation 3ΣC∞v
428 BeN+ Beryllium mononitride cation 1ΣC∞v
429 MgN Magnesium Nitride   
430 MgN Magnesium Nitride   
431 BN- boron nitride anion 2ΣC∞v
432 AlN- aluminum mononitride anion 2ΣC∞v
433 AlN+ aluminum mononitride cation 2ΠC∞v
434 BP Boron monophosphide 3ΠC∞v
435 BP Boron monophosphide 1ΣC∞v
436 AlP Aluminum monophosphide 3ΣC∞v
437 AlP Aluminum monophosphide 3ΠC∞v
438 AlP Aluminum monophosphide 1ΣC∞v
439 GaN Gallium mononitride 3ΠC∞v
440 GaN Gallium mononitride 1ΣC∞v
441 GaP Gallium monophosphide 3ΣC∞v
442 GaP Gallium monophosphide 1ΣC∞v
443 GaAs Gallium arsenide 3Π 
444 GaAs Gallium arsenide 1Σ 
445 BN boron nitride 3ΠC∞v
446 BN boron nitride 1ΣC∞v
447 BN+ boron nitride cation 2ΠC∞v
448 AlN Aluminum nitride 3ΠiC∞v
449 AlN Aluminum nitride 1ΣC∞v
450 CN Cyano radical 2ΣC∞v
451 CN- cyanide anion 1ΣC∞v
452 CN+ Cyano cation 1ΣC∞v
453 CP Carbon monophosphide 2ΣC∞v
454 CP- carbon monophosphide anion 1ΣC∞v
455 CP+ carbon monophosphide cation 1ΣC∞v
456 SiN Silicon nitride 2ΣC∞v
457 SiN- silicon mononitride anion 1ΣC∞v
458 SiN+ silicon mononitride cation 3ΠC∞v
459 SiP Silicon monophosphide 2ΠC∞v
460 SiP- Silicon monophosphide anion 1ΣC∞v
461 SiP+ Silicon monophosphide cation 3ΣC∞v
462 SiP+ Silicon monophosphide cation 1ΣC∞v
463 N2 Nitrogen diatomic 1ΣgD∞h
464 N2 Nitrogen diatomic   
465 N2- nitrogen diatomic anion 2ΠgD∞h
466 N2+ diatomic nitrogen cation 2ΣgD∞h
467 PN Phosphorus mononitride 1ΣC∞v
468 PN- phosphorus nitride anion 2ΠC∞v
469 P2 Phosphorus diatomic 1ΣgD∞h
470 P2- phosphorus diatomic anion 2ΠgD∞h
471 P2+ phosphorus diatomic cation 2ΠUD∞h
472 AsN Arsenic mononitride 1ΣC∞v
473 AsP Arsenic monophosphide 1ΣC∞v
474 As2 Arsenic diatomic 1ΣgD∞h
475 HNB hydrogen nitrogen boron 2ΣC∞v
476 HCN Hydrogen cyanide 1ΣC∞v
477 HCN- Hydrogen cyanide anion 2A'Cs
478 HCN+ hydrogen cyanide cation 2ΠC∞v
479 HNC+ hydrogen isocyanide cation   
480 HCP Phosphaethyne 1ΣC∞v
481 HCP+ Phosphaethyne cation   
482 NNH Dinitrogen monohydride 2A'Cs
483 NNH+ Dinitrogen monohydride cation 1ΣC∞v
484 HPO Hydrogen phosphorus oxide 1A'Cs
485 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
486 LiNH2 lithium amide   
487 HBNH Boranimine 1ΣC∞v
488 CNH2 Aminomethylidyne radical 2B2C2v
489 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
490 H2CN Dihydrogen cyanide radical 2B2C2v
491 H2CN+ hydrocyanonium cation 1A1C2v
492 HCNH methyleneazane 2A'CS cis
493 HCNH methyleneazane 2A'CS trans
494 HCNH+ N-protonated HCN 1ΣC∞v
495 H2NN Isodiazene   
496 N2H2 (E)-diazene 1AgC2h
497 N2H2 (Z)-Diazene 1A1C2v
498 N2H2+ trans-diazene cation 2AGC2h
499 CH2NH Methanimine 1A'Cs
500 CH2NH+ Methanimine cation   
501 CHNH2 aminomethylene   
502 CHNH2+ Aminocarbene cation   
503 CH2PH Phosphaethene 1A'Cs
504 BH2NH2 Boranamine   
505 CH2NH2+ methyleneamine cation 1A1C2v
506 N2H4 Hydrazine 1AC2
507 N2H4+ hydrazine cation 2AGC2h
508 P2H4 Diphosphine 1AC2
509 CH3NH2 methyl amine 1A'Cs
510 CH3NH2+ methyl amine cation 2A'Cs
511 CH3PH2 Methyl phosphine 1A'Cs
512 SiH3NH2 Silane, amino   
513 N2H5+ protonated hydrazine 1A'Cs
514 BH3PH3 borane phosphine   
515 BH3NH3 borane ammonia 1A1C3v
516 CH3NH3 methyl ammonium radical 2A1C3v
517 CH3NH3+ protonated methylamine 1A1C3v
518 CH3PH3+ methyl phosphine, protonated 1A1C3v
519 NH3NH3 Ammonia Dimer 1AgC2h
520 NH3NH3 Ammonia Dimer 1A'Cs
521 N2H7+ ammonia ammonium dimer   
522 LiO lithium oxide 2ΣC∞v
523 LiO- lithium oxide anion 3ΣC∞v
524 LiO+ lithium oxide cation 3ΣC∞v
525 LiO+ lithium oxide cation 1ΣC∞v
526 LiS Lithium monosulfide 2ΠC∞v
527 LiS+ Lithium sulfide cation 3ΣC∞v
528 NaO sodium monoxide 2ΣC∞v
529 NaO+ sodium oxide cation 3ΣC∞v
530 KO Potassium monoxide 2ΣC∞v
531 KO+ Potassium monoxide cation 3ΣC∞v
532 NaS Sodium sulfide 2ΠC∞v
533 CuO Copper Monoxide 2ΠC∞v
534 LiSe Lithium monoselenide   
535 BeO beryllium oxide 1ΣC∞v
536 BeO- Beryllium monoxide anion 2ΣC∞v
537 BeO+ Beryllium monoxide cation 2ΠC∞v
538 BeS beryllium sulfide 1ΣC∞v
539 MgO magnesium oxide 1Σ+C∞v
540 MgO- magnesium oxide anion 2ΣC∞v
541 MgO+ magnesium oxide cation 2ΠC∞v
542 CaO Calcium monoxide 1ΣC∞v
543 MgS magnesium sulfide 1ΣC∞v
544 MgS- magnesium sulfide anion 2ΣC∞v
545 MgS+ magnesium sulfide cation 2ΠC∞v
546 CaS Calcium sulfide 1ΣC∞v
547 ZnO zinc monoxide 1ΣC∞v
548 ZnS Zinc sulfide 1Σ+C∞v
549 BeS- Beryllium monosulfide anion 2ΣC∞v
550 BeS+ Beryllium monosulfide cation 2ΠC∞v
551 BO boron monoxide 2ΣC∞v
552 BO- boron monoxide anion 1ΣC∞v
553 AlO Aluminum monoxide 2ΣC∞v
554 AlO- Aluminum monoxide anion 1ΣC∞v
555 AlO+ aluminum monoxide cation 1ΣC∞v
556 BS boron sulfide 2ΣC∞v
557 BS- boron monosulfide anion 1ΣC∞v
558 BS+ boron monosulfide cation 1ΣC∞v
559 AlS Aluminum sulfide 2ΣC∞v
560 AlS- aluminum monosulfide anion 1ΣC∞v
561 AlS+ aluminum monosulfide cation 1ΣC∞v
562 ScO Scandium monoxide 2ΣC∞v
563 GaO Gallium monoxide 2ΣC∞v
564 GaS Gallium monosulfide   
565 BO+ boron monoxide cation 1ΣC∞v
566 CO Carbon monoxide 1ΣC∞v
567 CO Carbon monoxide 3ΠC∞v
568 CO- carbon monoxide anion 2ΠC∞v
569 CO+ carbon monoxide cation 2ΣC∞v
570 CS carbon monosulfide 1ΣC∞v
571 CS- carbon monosulfide anion 2ΠC∞v
572 CS+ carbon monosulfide cation 2ΣC∞v
573 SiO Silicon monoxide 1ΣC∞v
574 SiO- silicon monoxide anion 2ΠC∞v
575 SiO+ silicon monoxide cation 2ΣC∞v
576 SiS silicon monosulfide 1ΣC∞v
577 SiS- silicon monosulfide anion 2ΠC∞v
578 SiS+ silicon monosulfide cation 2ΣC∞v
579 TiO Titanium monoxide 3ΔC∞v
580 CSe Carbon monoselenide 1ΣC∞v
581 CSe- Carbon monoselenide anion 2ΠC∞v
582 CSe+ Carbon monoselenide cation 2ΣC∞v
583 GeO Germanium monoxide 1ΣC∞v
584 GeO+ Germanium monoxide cation 2ΣC∞v
585 GeS Germanium monosulfide 1ΣC∞v
586 SiSe Silicon Monoselenide   
587 SiSe+ Silicon Monoselenide cation   
588 GeSe Germanium monoselenide   
589 NO Nitric oxide 2ΠC∞v
590 NO- nitric oxide anion 3ΣC∞v
591 NO- nitric oxide anion 1ΔC∞v
592 NO+ nitric oxide cation 1ΣC∞v
593 NS Mononitrogen monosulfide 2ΠC∞v
594 NS- nitrogen sulfide anion 3ΣC∞v
595 NS- nitrogen sulfide anion 1ΣC∞v
596 NS+ nitrogen sulfide cation 1ΣC∞v
597 PO Phosphorus monoxide 2ΠC∞v
598 PO- phosphorus monoxide anion 3ΣC∞v
599 PO+ phosphorus monoxide cation 1ΣC∞v
600 PS phosphorus sulfide 2ΣC∞v
601 PS- phosphorus monosulfide anion 3ΣC∞v
602 PS- phosphorus monosulfide anion 1ΣC∞v
603 PS+ phosphorus monosulfide cation 1ΣC∞v
604 VO Vanadium monoxide 4Σ- 
605 AsO Arsenic monoxide 2ΠC∞v
606 NSe Nitrogen monoselenide 2ΠC∞v
607 AsS Arsenic monosulfide 2ΠC∞v
608 PSe Phosphorus monoselenide 2ΠC∞v
609 AsSe Arsenic monoselenide 2ΠC∞v
610 O2 Oxygen diatomic 3ΣgD∞h
611 O2 Oxygen diatomic 1ΔgD∞h
612 O2- oxygen diatomic anion 2ΠD∞h
613 O2-- dioxygen dianion   
614 O2+ diatomic oxygen cation 2ΠgD∞h
615 SO Sulfur monoxide 3ΣC∞v
616 SO Sulfur monoxide 1ΣC∞v
617 SO- sulfur monoxide anion 2ΠC∞v
618 SO+ sulfur monoxide cation 2ΠC∞v
619 S2 Sulfur diatomic 3ΣgD∞h
620 S2 Sulfur diatomic 1ΣD∞h
621 S2- sulfur diatomic anion 2ΠD∞h
622 S2+ sulfur diatomic cation 2ΠD∞h
623 SeO Selenium monoxide 3ΣC∞v
624 SeO Selenium monoxide 1?C∞v
625 SeO- selenium monoxide anion 2ΠC∞v
626 SeO+ selenium monoxide cation 2ΠC∞v
627 SeS Selenium monosulfide 3ΣC∞v
628 SeS- selenium monosulfide anion 2ΠC∞v
629 SeS+ selenium monosulfide cation 2ΠC∞v
630 Se2 Selenium diatomic 3ΣgD∞h
631 Se2 Selenium diatomic 1Σg+D∞h
632 Se2- selenium diatomic anion 2ΠD∞h
633 Se2+ selenium diatomic cation 2ΠgD∞h
634 LiOH lithium hydroxide 1ΣC∞v
635 NaOH sodium hydroxide 1ΣC∞v
636 KOH Potassium hydroxide 1ΣC∞v
637 BeOH beryllium monohydroxide 2A'Cs
638 BeOH beryllium monohydroxide 2ΣC∞v
639 MgOH magnesium hydroxide 2A'Cs
640 CaOH Calcium monohydroxide 2Σ+C∞v
641 HBO Boron hydride oxide 1ΣC∞v
642 HBS hydrogen boron sulfide 1ΣC∞v
643 COH Hydroxymethylidyne   
644 COH+ Carbon Monoxide, protonated 1ΣC∞v
645 HCO Formyl radical 2A'Cs
646 HCO- formyl anion 1A'Cs
647 HCO+ Formyl cation 1ΣC∞v
648 HCS Thioformyl radical 2A'Cs
649 HCS- Thioformyl anion 1A'Cs
650 HCS+ Thioformyl cation 1ΣC∞v
651 HNO Nitrosyl hydride 1A'Cs
652 HNO- Nitrosyl hydride anion 2A"Cs
653 HNO+ Nitrosyl hydride cation 2A'Cs
654 NOH Hydroxyimidogen 3A"Cs
655 NOH+ O-protonated nitric oxide 2A'Cs
656 HNS Sulfur imide 1A'Cs
657 HNS- Sulfur imide anion 2ACs
658 HO2 Hydroperoxy radical 2A"Cs
659 HO2- Hydroperoxy anion 1A'Cs
660 HO2+ Hydroperoxy cation 3A"Cs
661 HO2+ Hydroperoxy cation 1A'Cs
662 HSO+ Sulfur Monoxide, S-protonated   
663 SOH Sulfur Hydroxide   
664 SOH+ Sulfur Monoxide, protonated   
665 HS2 Thiosulfeno radical 2A"Cs
666 H2CO Formaldehyde 1A1C2v
667 H2CO- formaldehyde anion 2A'Cs
668 H2CO- formaldehyde anion   
669 H2CO+ formaldehyde cation 2B2C2v
670 HOCH hydroxycarbene 1A'CS trans
671 HOCH hydroxycarbene 1A'CS cis
672 H2CS Thioformaldehyde 1A1C2v
673 H2CS- thioformaldehyde anion   
674 H2CS- thioformaldehyde anion   
675 H2CS+ thioformaldehyde cation 2B2C2v
676 H2CSe Selenoformaldehyde   
677 H2NO nitroxide 2B1C2v
678 H2NO nitroxide 2A'Cs
679 H2O2 Hydrogen peroxide 1AC2
680 H2O2 Hydrogen peroxide 1AgC2h
681 H2O2+ Hydrogen peroxide cation 2BgC2h
682 H2O2+ Hydrogen peroxide cation 2A1C2v
683 H2OO water oxide   
684 HOSH hydrogen thioperoxide   
685 H2S2 Disulfane 1AC2
686 H2S2+ hydrogen disulfide cation 2BgC2h
687 H2Se2 hydrogen diselenide   
688 CH2OH Hydroxymethyl radical 2AC1
689 CH2OH+ hydroxymethyl cation 1A'Cs
690 CH3O Methoxy radical 2A'C1
691 CH3O- methoxy anion 1A1C3v
692 CH3O+ Methoxy cation 3A1C3v
693 H2CSH+ Thioformaldehyde, protonated 1A'Cs
694 NH2OH hydroxylamine 1A'Cs
695 NH2OH+ Hydroxylamine cation   
696 NH3O Ammonia Oxide 1A1C3v
697 H2POH Phosphinous acid 1A1'CS trans
698 H2POH Phosphinous acid 1A1'CS cis
699 H3PO Phosphine oxide 1A1C3v
700 NH2SH Thiohydroxylamine   
701 NH2SH Thiohydroxylamine   
702 NH3S sulfidoazane   
703 H3O2+ hydrogen peroxide, protonated 1A'Cs
704 CH3OH Methyl alcohol 1A'Cs
705 CH3OH- Methyl alcohol anion 2A'Cs
706 CH3OH- Methyl alcohol anion 2A'CS eclipsed
707 CH3OH+ Methyl alcohol cation 2A"Cs
708 CH3OH+ Methyl alcohol cation 2AC1
709 CH3SH Methanethiol 1A'Cs
710 CH3SH+ Methanethiol cation 2A"Cs
711 SiH3OH silanol   
712 CH3SeH Methane selenol 1A'Cs
713 NH2OH2+ protonated hydroxylamine   
714 NH3OH+ N-protonated hydroxylamine   
715 H2OH2O water dimer 1A'Cs
716 CH3OH2+ Methanol, protonated 1A'Cs
717 CH3SH2+ protonated methylsulfide 1A'Cs
718 H5O2+ Dihydroxonium ion 1AC2
719 LiF lithium fluoride 1ΣC∞v
720 LiCl lithium chloride 1ΣC∞v
721 LiCl- lithium chloride anion 2ΣC∞v
722 LiCl+ lithium chloride cation 2ΠC∞v
723 NaF sodium fluoride 1ΣC∞v
724 NaF- sodium fluoride anion 2ΣC∞v
725 NaF+ sodium fluoride cation 2ΣC∞v
726 KF Potassium Fluoride 1ΣC∞v
727 NaCl Sodium Chloride 1ΣC∞v
728 NaCl- sodium chloride anion 2ΣC∞v
729 NaCl+ sodium chloride cation 2ΠC∞v
730 KCl Potassium Chloride 1ΣC∞v
731 CuF Copper monofluoride 1ΣC∞v
732 LiBr Lithium Bromide 1ΣC∞v
733 LiBr- lithium bromide anion 2ΣC∞v
734 LiBr+ lithium bromide cation 2ΠC∞v
735 CuCl Copper monochloride 1ΣC∞v
736 NaBr Sodium Bromide 1ΣC∞v
737 NaBr- sodium bromide anion 2ΣC∞v
738 NaBr+ sodium bromide cation 2ΠC∞v
739 KBr Potassium Bromide 1ΣC∞v
740 LiF- lithium fluoride anion 2ΣC∞v
741 LiF+ lithium fluoride cation 2ΠC∞v
742 BeF Beryllium monofluoride 2ΣC∞v
743 BeF- Beryllium monofluoride anion 1ΣC∞v
744 BeF+ Beryllium monofluoride cation 1ΣC∞v
745 BeCl beryllium monochloride 2ΣC∞v
746 MgF Magnesium monofluoride 2ΣC∞v
747 MgF- magnesium fluoride anion 1ΣC∞v
748 MgF+ magnesium fluoride cation 1ΣC∞v
749 CaF Calcium monofluoride 2ΣC∞v
750 MgCl magnesium monochloride 2ΣC∞v
751 MgCl- magnesium monochloride anion 1ΣC∞v
752 MgCl+ magnesium monochloride cation 1ΣC∞v
753 CaCl calcium monochloride 2ΣC∞v
754 TiCl Titanium Monochloride 4ΣC∞v
755 ZnF Zinc monofluoride 2ΣC∞v
756 ZnCl Zinc monochloride 2ΣC∞v
757 CaBr Calcium monobromide   
758 BeCl- beryllium monochloride anion 1ΣC∞v
759 BeCl+ beryllium monochloride cation 1ΣC∞v
760 BF Boron monofluoride 1ΣC∞v
761 BF- Boron monofluoride anion 2ΠC∞v
762 BF+ Boron monofluoride cation 2ΣC∞v
763 AlF Aluminum monofluoride 1Σ+C∞v
764 AlF- Aluminum monofluoride anion 2ΠC∞v
765 AlF+ Aluminum monofluoride cation 2ΣC∞v
766 BCl boron monochloride 1ΣC∞v
767 BCl- boron monochloride anion 2ΠC∞v
768 BCl+ boron monochloride cation 2ΣC∞v
769 AlCl Aluminum monochloride 1ΣC∞v
770 AlCl- aluminum monochloride anion 2ΠC∞v
771 AlCl+ aluminum monochloride cation 2ΣC∞v
772 ScF Scandium monofluoride 1ΣC∞v
773 BBr Boron monobromide 1ΣC∞v
774 GaF Gallium monofluoride 1ΣC∞v
775 GaF+ Gallium monofluoride cation 2ΣC∞v
776 AlBr Aluminum monobromide   
777 GaCl Gallium monochloride 1ΣGC∞v
778 GaCl+ Gallium monochloride cation 2ΣC∞v
779 GaBr Gallium monobromide   
780 CF Fluoromethylidyne 2ΠC∞v
781 CF- carbon monofluoride anion 3ΣC∞v
782 CF- carbon monofluoride anion 1ΣC∞v
783 CF+ carbon monofluoride cation 1ΣC∞v
784 CCl- carbon monochloride anion 3ΣC∞v
785 CCl+ carbon monochloride cation 1ΣC∞v
786 SiF silicon monofluoride 2ΠC∞v
787 SiF- silicon monofluoride anion 3ΣC∞v
788 SiF+ silicon monofluoride cation 1ΣC∞v
789 SiCl Clorosilylidyne 2ΠC∞v
790 SiCl- silicon monochloride anion 3ΣC∞v
791 SiCl+ silicon monochloride cation 1ΣC∞v
792 CBr Carbon monobromide 2ΠC∞v
793 GeF Germanium monofluoride 2ΠC∞v
794 GeF+ Germanium monofluoride cation 1ΣC∞v
795 GeCl Germanium monochloride 2ΠC∞v
796 GeCl+ Germanium monochloride cation   
797 SiBr Silicon monobromide 2ΠC∞v
798 SiBr+ Silicon monobromide cation   
799 NF nitrogen fluoride 3ΣC∞v
800 NF nitrogen fluoride 1ΣC∞v
801 NF- nitrogen monofluorine anion 2ΠC∞v
802 NF+ nitrogen monofluoirde cation 2ΠC∞v
803 NCl nitrogen monochloride 3ΣC∞v
804 NCl nitrogen monochloride 1ΣC∞v
805 NCl- nitrogen monochloride anion 2ΠC∞v
806 NCl+ nitrogen monochloride cation 2ΠC∞v
807 PF phosphorus monofluoride 3ΣC∞v
808 PF phosphorus monofluoride 1ΔC∞v
809 PF- phosphorus monofluoride anion 2ΠC∞v
810 PF+ phosphorus monofluoride cation 2ΠC∞v
811 PCl phosphorus chloride 3ΣC∞v
812 PCl phosphorus chloride 1ΣC∞v
813 PCl- phosphorus monochloride anion 2ΠC∞v
814 PCl+ phosphorus monochloride cation 2ΠC∞v
815 AsF Arsenic monofluoride 3ΣC∞v
816 AsF Arsenic monofluoride 1ΔC∞v
817 NBr nitrogen monobromide 3Σ-C∞v
818 AsCl Arsenic monochloride 3ΣC∞v
819 PBr Phosphorus monobromide   
820 FO Oxygen monofluoride 2ΠC∞v
821 FO- flourine oxide anion 1ΣC∞v
822 FO+ fluorine monoxide cation 3ΣC∞v
823 ClO Monochlorine monoxide 2ΠC∞v
824 ClO- chlorine monoxide anion 1ΣC∞v
825 ClO+ chlorine monoxide cation 3ΣC∞v
826 ClO+ chlorine monoxide cation 1ΣC∞v
827 SF Monosulfur monofluoride 2ΠC∞v
828 SF- sulfur monofluoride anion 1ΣC∞v
829 SF+ sulfur monofluoride cation 3ΣC∞v
830 SF+ sulfur monofluoride cation 1ΣC∞v
831 SCl sulfur monochloride 2ΠC∞v
832 SCl- sulfur monochloride anion 1ΣC∞v
833 SCl+ sulfur monochloride cation 3ΣgC∞v
834 SCl+ sulfur monochloride cation 1ΣC∞v
835 BrO Bromine monoxide 2ΠC∞v
836 BrO- Bromine monoxide anion 1ΣC∞v
837 BrO+ Bromine monoxide cation   
838 SeF Selenium monofluoride 2ΠC∞v
839 SBr Sulfur monobromide radical   
840 SBr+ Sulfur monobromide cation   
841 SeCl Selenium monochloride 2ΠC∞v
842 SeBr Selenium monobromide   
843 BrCl Bromine monochloride 1ΣC∞v
844 F2 Fluorine diatomic 1ΣgD∞h
845 F2- flourine diatomic anion 2ΣuD∞h
846 F2+ flourine diatomic cation 2ΠgD∞h
847 ClF Chlorine monofluoride 1Σ+C∞v
848 ClF- clorine monofluoride anion 2ΣC∞v
849 ClF+ clorine monofluoride cation 2ΠC∞v
850 Cl2 Chlorine diatomic 1ΣgD∞h
851 Cl2- chlorine diatomic anion 2ΣuD∞h
852 Cl2+ chlorine diatomic cation 2ΠgD∞h
853 BrF Bromine monofluoride 1ΣC∞v
854 BrF- bromine fluoride anion 2ΣC∞v
855 BrF+ bromine fluoride cation 2ΠC∞v
856 BrCl- bromine chloride anion 2ΣC∞v
857 BrCl+ bromine chloride cation 2ΠC∞v
858 Br2 Bromine diatomic 1ΣgD∞h
859 Br2- bromine diatomic anion 2ΣuD∞h
860 Br2+ bromine diatomic cation 2ΠgD∞h
861 HCF Fluoromethylene 1A'Cs
862 HCF Fluoromethylene 3A"Cs
863 HCCl Chloromethylene 1A'Cs
864 HCCl Chloromethylene 3A"Cs
865 HSiF fluorosilylene   
866 HSiCl Chlorosilylene   
867 HSiBr monobromosilylene   
868 CHBr bromomethylene 1A'Cs
869 CHBr bromomethylene 3A"Cs
870 HOF Hypofluorous acid 1A'Cs
871 DOCl Hypochlorous acid-d 1A'Cs
872 HOCl hypochlorous acid 1A'Cs
873 HOCl+ hypochlorous acid cation   
874 HOBr Hypobromous acid 1A'Cs
875 HOBr+ Hypobromous acid cation 2A"Cs
876 F2H+ Fluorine, protonated 1A'Cs
877 FHF- Hydrogen difluoride anion 1ΣgD∞h
878 ClFH+ Chlorine fluoride, F-protonated   
879 FClH+ Chlorine fluoride, Cl-protonated   
880 Cl2H+ Chlorine, protonated 1A'Cs
881 CH2Br bromomethyl radical 2A'Cs
882 CH2Br bromomethyl radical   
883 CH2F fluoromethyl radical 2ACs
884 CH2F+ fluoromethyl cation   
885 CH2Cl+ chloromethyl cation   
886 CH2Cl chloromethyl radical 2A'Cs
887 CH2Cl chloromethyl radical 2B1C2v
888 NH2F monofluoroamine 1A'Cs
889 NH2Cl chloramine 1A'Cs
890 H2F2 Hydrogen fluoride dimer 1AgCs
891 CH3F+ methyl fluoride cation   
892 CD3F methylfluoride-d3 1A1C3v
893 CH3F Methyl fluoride 1A1C3v
894 CD3Cl methyl chloride d3 1A1C3v
895 CH3Cl Methyl chloride 1A1C3v
896 CH3Cl+ Methyl chloride cation   
897 SiH3F monofluorosilane 1A1C3v
898 SiH3Cl chlorosilane 1A1C1
899 CH3Br methyl bromide 1A1C3v
900 GeH3F monofluorogermane   
901 GeH3Cl monochlorogermane   
902 SiH3Br bromosilane 1A1C3v
903 NH3Cl+ protonated monochloroammonia   
904 CH3ClH+ methyl chloride, protonated   
905 NH4Cl Ammonium chloride   
906 LiNe+ Lithium Neon cation   
907 Ne2 Neon diatomic 1ΣgD∞h
908 Ne2+ Neon diatomic cation 2ΣuD∞h
909 Ar2 Argon diatomic 1SgD∞h
910 Ar2+ Argon diatomic cation 2ΣuD∞h
911 Li3 Lithium trimer 2B2C2v
912 Li3+ Lithium trimer cation 1A1'D3h
913 C3 carbon trimer 1ΣgD∞h
914 C3 carbon trimer 1A1C2v
915 C3+ carbon trimer cation 2ΣuD∞h
916 SiC2 Silicon dicarbide   
917 C3H3 cyclopropenyl radical 2A'Cs
918 C3H3- Propargyl anion 1A'Cs
919 C3H3+ Propargyl cation 1A1C2v
920 C3H4 cyclopropene 1A1C2v
921 CH2CCH2 allene 1A1D2d
922 CH3CCH propyne 1A'C3v
923 C3H5 Allyl radical 2A2C2v
924 C3H5+ Allyl cation 1A1C2v
925 CH3CHCH 1-propenyl radical 2A'Cs
926 Zn(CH3)2 dimethyl zinc 1A1'D3h
927 C3H6 Cyclopropane 1A1'D3h
928 CH2CHCH3 Propene 1A'Cs
929 C3H7 n-Propyl radical 2A"C1
930 C3H7+ cyclopropane, protonated   
931 CH3CHCH3 Isopropyl radical 2AC2
932 CH3CHCH3+ Isopropyl cation 1AC2
933 C3H8 Propane 1A1C2v
934 Si3H8 trisilane   
935 LiCN lithium cyanide 1ΣC*V LiCN
936 LiCN lithium cyanide 1A'Cs
937 LiCN lithium cyanide 1ΣC*V LiNC
938 NaCN Sodium Cyanide 1ΣC∞v
939 NaCN Sodium Cyanide 1ACs
940 NaCN Sodium Cyanide 1ΣC∞v
941 KCN Potassium cyanide 1ΣC∞v
942 KCN Potassium cyanide 1ΣC∞v
943 KCN Potassium cyanide 1A'Cs
944 ZnCN Zinc monocyanide 2ΣC∞v
945 ZnNC Zinc isocyanide 2ΣC∞v
946 AlCN Aluminum monocyanide   
947 AlNC Aluminum isocyanide   
948 CN2 3H-Diazirin-3-ylidene 1A1C2v
949 CNN Diazocarbene   
950 NCN Cyanoimidogen 3ΣgD∞h
951 NCN Cyanoimidogen 1ΣgD∞h
952 N3 azide radical 2ΠgD∞h
953 N3- azide anion 1ΣGD∞h
954 N3+ azide cation 3ΣgD∞h
955 N3+ azide cation 3ΣC∞v
956 HCCN cyanomethylene 3A"Cs
957 HCCN cyanomethylene 3ΣC∞v
958 HCCN cyanomethylene   
959 HN3 hydrogen azide 1A'Cs
960 HN3+ Hydrazoic acid cation   
961 HNCNH diiminomethane 1AC2
962 CH2N2 diazirine 1A1C2v
963 CH2NN diazomethane 1A1C2v
964 NH2CN cyanamide 1A'Cs
965 NH2CN cyanamide 1A1C2v
966 HNNNH+ 1,2-Triazadienium   
967 NH2NN+ hydrazoic acid, protonated   
968 CH3CN Acetonitrile 1A1C3v
969 CH3CN- acetonitrile anion 2EC3v
970 CH3CN- acetonitrile anion 2A'Cs
971 CH3CN+ Acetonitrile cation 2A"Cs
972 CH3NC methyl isocyanide 1A1C3v
973 CHNCH2 2H-Azirine   
974 CHNHCH 1H-Azirine   
975 H2CCNH Ethenimine   
976 H2CNCH methyleneaminomethylene   
977 HCCNH2 Ethynamine   
978 HCNCH2+ 2H-Azirine cation   
979 HNCNH2+ diiminomethane, protonated 1A'Cs
980 NCNH3+ Cyanamide, protonated 1A1C3v
981 NH2CNH+ cyanamide, cn protonated   
982 NH3CN+ cyanamide, amine protonated   
983 CH2CHNH vinylazine 2A"CS cis
984 CH2CHNH vinylazine 2A"CS trans
985 CH3CHN methylmethaniminyl radical 2A'Cs
986 NHCHNH2 aminomethanimine 1AC1
987 C2H5N Aziridine 1A'C1
988 CH2NCH3 N-methylmethanimine 1A'Cs
989 CH3CHNH ethanimine 1A'CS NH down
990 C2H5NH+ Protonated Aziridine 1A1C2v
991 C2H6N+ aziridine, protonated 1A1C2v
992 NH2CH2NH2 diaminomethane 1A1C2v
993 CH3CH2NH2 Ethylamine 1A'Cs
994 CH3CH2NH2 Ethylamine   
995 CH3NHCH3 Dimethylamine 1A'Cs
996 CH3PHCH3 dimethylphosphine 1A'Cs
997 (CH3)2NH2+ dimethylammonium cation 1A1C2v
998 CH3CH2NH3+ ethylamine, protonated 1A'Cs
999 Li2O dilithium oxide 1ΣgD∞h
1000 Li2O+ dilithium oxide cation 2ΠD∞h
1001 Li2S dilithium sulfide 1ΣGD∞h
1002 Li2S dilithium sulfide 1A1C2v
1003 Na2S Sodium sulfide   
1004 Na2S Sodium sulfide   
1005 LiO2 Lithium dioxide   
1006 NaO2 Sodium superoxide   
1007 CCO Dicarbon monoxide 3ΣC∞v
1008 CCO Dicarbon monoxide 1ΠC∞v
1009 CNO- fulminate 1ΣC∞v
1010 NCO isocyanato radical 2ΠC∞v
1011 NCO- cyanate 1ΣC∞v
1012 SCN thiocyanato radical 2ΠC∞v
1013 SCN- thiocyanide anion 1ΣC∞v
1014 BO2 Boron dioxide 2A'D∞h
1015 BO2- Boron dioxide anion 1ΣgD∞h
1016 BO2+ Boron dioxide cation 3ΣgD∞h
1017 N2O Nitrous oxide 1ΣC∞v
1018 N2O- Nitrous oxide anion 2A'Cs
1019 N2O+ Nitrous oxide cation 2ΠC∞v
1020 NNS Nitrogen sulfide 1ΣC∞v
1021 PPO Phosphorus oxide phosphide 1ΣC∞v
1022 CO2 Carbon dioxide 1ΣgD∞h
1023 CO2- Carbon dioxide anion 2A1C2v
1024 CO2+ Carbon dioxide cation 2ΠgD∞h
1025 CO2+ Carbon dioxide cation 2ΠC∞v
1026 OCS Carbonyl sulfide 1ΣC∞v
1027 OCS+ Carbonyl sulfide cation 2ΠC∞v
1028 SiO2 silicon dioxide 1ΣgD∞h
1029 CS2 Carbon disulfide 1ΣgD∞h
1030 CS2- Carbon disulfide anion 2A1C2v
1031 CS2+ Carbon disulfide cation 2ΠD∞h
1032 TiO2 Titanium dioxide 1A1C2v
1033 SiS2 Silicon disulfide 1ΣGD∞h
1034 GeO2 Germanium dioxide 1ΣgD∞h
1035 OCSe Carbonyl selenide 1ΣC∞v
1036 SCSe Carbon sulfide selenide   
1037 GeS2 Germanium disulfide 1ΣGD∞h
1038 CSe2 Carbon diselenide 1A1D∞h
1039 NO2 Nitrogen dioxide 2A1C2v
1040 NO2- Nitrogen dioxide anion 1A1C2v
1041 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1042 NSO sulfinyl amidogen   
1043 PO2 Phosphorus dioxide 2A1C2v
1044 PO2- Phosphorus dioxide anion 1A1C2v
1045 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1046 SNO Nitrogen oxide sulfide   
1047 AsO2 Aresenic dioxide 2A1C2v
1048 O3 Ozone 1A1Cs
1049 O3- Ozone anion 2B1C2v
1050 O3+ Ozone cation 2A1C2v
1051 SO2 Sulfur dioxide 1A1C2v
1052 SO2- Sulfur dioxide anion 2B1C2v
1053 SSO Disulfur monoxide 1A'Cs
1054 S3 Sulfur trimer 1A1C2v
1055 S3 Sulfur trimer   
1056 S3- Sulfur trimer anion 2B1C2v
1057 S3+ Sulfur trimer cation 2B2C2v
1058 SeO2 Selenium dioxide 1A1C2v
1059 SeO2+ Selenium dioxide cation 2A1C2v
1060 HCCO ketenyl radical 2ΠC∞v
1061 HCCO ketenyl radical 2A"Cs
1062 HCNO fulminic acid 1ΣC∞v
1063 HCNO fulminic acid 1A'Cs
1064 HNCO Isocyanic acid 1A'Cs
1065 HNCS Isothiocyanic acid   
1066 HNCS Isothiocyanic acid   
1067 HSCN thiocyanic acid 1A'Cs
1068 HCO2- formate anion 1A1C2v
1069 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1070 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1071 HCOO formate neutral radical 2A'Cs
1072 HOCO Hydrocarboxyl radical 1A'cis
1073 HOCO Hydrocarboxyl radical 1A'trans
1074 HOCO+ Hydrocarboxyl cation 1A'Cs
1075 HNO2 Nitrous acid 1A'Cs
1076 HNO2+ nitrous acid cation 2A'Cs
1077 O3H+ protonated ozone 1A'Cs
1078 O3H+ protonated ozone   
1079 SO2H+ protonated sulfur dioxide 1A'Cs
1080 C2H2O Oxirene 1A1C2v
1081 CH2CO Ketene 1A1C2v
1082 CH2CO+ Ketene cation 2B1C2v
1083 HCCOH ethynol 1A'Cs
1084 CH2CS Thioketene   
1085 Be(OH)2 Beryllium hydroxide   
1086 Be(OH)2 Beryllium hydroxide   
1087 Be(OH)2 Beryllium hydroxide   
1088 Mg(OH)2 Magnesium dihydroxide 1AC2
1089 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1090 NH2NO Nitrosamide 1AC1
1091 CH2O2 Dioxirane 1A1C2v
1092 H2COO Dioxymethyl radical 2A'Cs
1093 H2COO+ dioxymethyl cation 2A'Cs
1094 HCOOH Formic acid 1A'Cs
1095 HCOOH Formic acid   
1096 H2O3 Hydrogen trioxide 1AC2
1097 HSSSH trisulfane 1AC2
1098 HSSSH trisulfane 1A'Cs
1099 NaOCH3 Sodium methoxide 1A1C3v
1100 CH2BOH hydroxy(methylene)borane 1A'Cs
1101 BH3CO Borane carbonyl 1A1C3v
1102 CH3BO Borane, methyloxo- 1A1C3v
1103 CH2CHO Vinyloxy radical 2A"Cs
1104 CH2COH+ ketene, protonated   
1105 CH3CO Acetyl radical 2A'Cs
1106 CH3CO+ acetyl cation 1A1C3v
1107 CH2NOH formaldoxime 1A'Cs
1108 CH3NO nitrosomethane 1A'Cs
1109 CHONH2 formamide 1A'Planar
1110 CHONH2 formamide 1ANon-Planar
1111 CNOH3 1,2-oxaziridine 1AC1
1112 HOCHNH hydroxymethylimine 1A'CS H all up
1113 HOCHNH hydroxymethylimine 1A'CS OH down
1114 HOCHNH hydroxymethylimine 1A'CS CH up
1115 CHSNH2 thioformamide   
1116 NHCHSH Methanimidothioic acid   
1117 CH2OOH CH2OOH radical 2AC1
1118 CH3OO methylperoxy radical 2A"Cs
1119 CH3OO- methylperoxy anion 1A'Cs
1120 CH3OO+ methylperoxy cation 1A'Cs
1121 C2H4O Ethylene oxide 1A1C2v
1122 C2H4O+ ethylene oxide cation   
1123 CH2CHOH ethenol 1A'Cs
1124 CH3CHO Acetaldehyde 1A'Cs
1125 CH3CHO+ acetaldehyde cation   
1126 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1127 C2H4S Thiirane 1A1C2v
1128 CH2CHSH Ethenethiol   
1129 CH3CHS Thioacetaldehyde 1A'C1
1130 H2CONH2+ protonated formamide 1A'Cs
1131 NH2CHOH+ Formamide, O-protonated   
1132 CH2(OH)2 methanediol 1AC2
1133 CH3SSH Hydrogen methyl disulfide   
1134 HSCH2SH Methanedithiol   
1135 C2H4OH+ ethylene oxide, protonated 1A'Cs
1136 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1137 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1138 CH3CH2O Ethoxy radical 2A'Cs
1139 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1140 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1141 CH3OCH2 methoxymethyl radical 2AC1
1142 NH2CH2OH aminomethanol   
1143 CH3CH2OH Ethanol 1A'Cs
1144 CH3OCH3 Dimethyl ether 1A1C2v
1145 CH3CH2SH ethanethiol 1A'Cs
1146 CH3CH2SH ethanethiol 1AC1
1147 CH3SCH3 Dimethyl sulfide 1A1C2v
1148 CH3SCH3+ dimethyl sulfide cation   
1149 CH3SeCH3 dimethylselenide 1A1C2v
1150 CuF2 Copper difluoride 2ΠgD∞h
1151 ZnF2 Zinc difluoride 1ΣGD∞h
1152 CNF iso cyanogen fluoride 1ΣC∞v
1153 FCN Cyanogen fluoride 1ΣC∞v
1154 ClCN chlorocyanogen 1ΣC∞v
1155 BrCN Cyanogen bromide 1ΣC∞v
1156 FBO Boron monofluoride monoxide   
1157 BeF2 Beryllium fluoride 1ΣgD∞h
1158 MgF2 Magnesium fluoride 1ΣgD∞h
1159 BeCl2 Beryllium chloride 1ΣgD∞h
1160 MgCl2 Magnesium dichloride 1ΣgC2v
1161 CaCl2 Calcium Chloride 1ΣgD∞h
1162 ZnCl2 Zinc dichloride 1ΣGD∞h
1163 BeBr2 Beryllium bromide   
1164 CaBr2 Calcium dibromide   
1165 CaF2 Calcium difluoride 1ΣgC2v
1166 FCO Carbonyl fluoride 2A'Cs
1167 FCO+ Carbonyl fluoride cation 1ΣC∞v
1168 ClCO carbonyl monochloride 2A'Cs
1169 BF2 Boron difluoride radical 2A1C2v
1170 FNO Nitrosyl fluoride 1A'Cs
1171 ClNO Nitrosyl chloride 1A'Cs
1172 FNS Thionitrosyl fluoride 1A'Cs
1173 FSN Thiazyl fluoride 1A'Cs
1174 OPCl Phosphorus oxychloride   
1175 BrNO Nitrosyl bromide 1A'Cs
1176 CF2 Difluoromethylene 1A1D∞h
1177 CF2 Difluoromethylene 3B1C2v
1178 CF2- Difluoromethylene anion 2B1C2v
1179 CF2+ Difluoromethylene cation 2A1C2v
1180 CFCl chlorofluoromethylene 1A'Cs
1181 SiF2 Silicon difluoride 1A1C2v
1182 SiF2 Silicon difluoride 3B1C2v
1183 SiF2+ Silicon difluoride cation 2A1C2v
1184 CCl2 dichloromethylene 1A1C2v
1185 CCl2- dichloromethylene anion 2B1C2v
1186 CCl2+ dichloromethylene cation 2A1C2v
1187 SiCl2 Dichlorosilylene 1A1C2v
1188 GeF2 Germanium difluoride 1A1C2v
1189 GeCl2 Germanium dichloride 1A1C2v
1190 CBr2 dibromomethylene 1A1C2v
1191 CBr2 dibromomethylene 3B1C2v
1192 FOO Dioxygen monofluoride radical 2A"Cs
1193 FOO+ Fluorine dioxide cation   
1194 ClOO chloroperoxy radical 2A"Cs
1195 ClOO+ chloroperoxy cation 1A'Cs
1196 OClO Chlorine dioxide 2B1D∞h
1197 OClO- Chlorine dioxide anion 1A'Cs
1198 OClO+ Chlorine dioxide cation 1A1C2v
1199 ClSO Sulfur chloride oxide 2A"Cs
1200 ClS2 Sulfur chloride 2A"Cs
1201 BrOO Bromine dioxide   
1202 OBrO Bromine dioxide radical 2B1C2v
1203 NF2 Difluoroamino radical 2B1C2v
1204 NF2+ Difluoroamino cation 1A1C2v
1205 PF2 Phosphorus difluoride   
1206 PF2+ Phosphorus difluoride cation   
1207 FClO chlorosyl fluoride 1A'Cs
1208 F2O Difluorine monoxide 1A1C2v
1209 ClOF Chlorine hypofluorite 1A'Cs
1210 SF2 sulfur difluoride 1A1C2v
1211 SF2- sulfur difluoride anion 2A'Cs
1212 SF2- sulfur difluoride anion 2ΠD∞h
1213 SF2+ sulfur difluoride cation 2B1C2v
1214 Cl2O Dichlorine monoxide 1A1C2v
1215 SCl2 Sulfur dichloride 1A1C2v
1216 SeF2 Selenium difluoride   
1217 BrOCl Bromine hypochlorite 1A'Cs
1218 SeCl2 Selenium Dichloride   
1219 SBr2 Sulfur dibromide   
1220 SeBr2 Selenium dibromide   
1221 BrOBr Bromine oxide 1A1C2v
1222 F3- trifluoride anion 1ΣgD∞h
1223 Cl3- trichloride anion 1ΣgD∞h
1224 Br3- tribromide anion   
1225 SFCl Sulfur chloride fluoride   
1226 HCCF Fluoroacetylene 1ΣC∞v
1227 HCCF+ fluoroacetylene cation 2ΠC∞v
1228 HCCCl Chloroacetylene 1ΣC∞v
1229 HCCBr bromoacetylene 1ΣC∞v
1230 HFCO formyl fluoride 1A'Cs
1231 HFCO+ formyl fluoride cation 2A'Cs
1232 COHCl Formyl chloride 1A'Cs
1233 COHBr Formyl bromide 1A'Cs
1234 BHF2 Difluoroborane 1A1C2v
1235 BHCl2 Borane, dichloro- 1A1C2v
1236 CHCl2 dichloromethyl radical 2B1C2v
1237 CHCl2 dichloromethyl radical 2A'Cs
1238 CHF2 difluoromethyl radical 2ACs
1239 CHF2+ difluoromethyl cation   
1240 CHFCl Chlorofluoromethyl radical   
1241 CHFCl+ Chlorofluoromethyl cation   
1242 CHCl2+ dichloromethyl cation   
1243 CHBr2 dibromomethyl radical   
1244 HOClO Chlorous acid 1AC1
1245 NHF2 difluoramine   
1246 NHCl2 dichloroamine   
1247 CH2F2 Methane, difluoro- 1A1C2v
1248 CH2FCl fluorochloromethane 1A'Cs
1249 SiH2F2 difluorosilane   
1250 CH2Cl2 Methylene chloride 1A1C2v
1251 CH2BrF Methane, bromofluoro- 1A'Cs
1252 CH2BrCl Methane, bromochloro- 1A'Cs
1253 CH2Br2 dibromomethane 1A1C2v
1254 SiH2Cl2 dichlorosilane 1A1C2v
1255 CH3MgBr Methyl Magnesium Bromide   
1256 CH2CHF Ethene, fluoro- 1A'Cs
1257 C2H3Cl Ethene, chloro- 1A'Cs
1258 C2H3Br vinyl bromide 1A'Cs
1259 CH2FOH fluoromethanol   
1260 CH3OCl methyl hypochlorite 1A'Cs
1261 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1262 CHClCH3 1-chloroethyl radical 2AC1
1263 C2H5F fluoroethane 1A'Cs
1264 CH3CH2Cl Ethyl chloride 1A'Cs
1265 C2H5Br Ethyl bromide 1A'Cs
1266 KrF2 Krypton difluoride 1ΣGD∞h
1267 B4H10 Tetraborane(10) 1A1C2v
1268 C4 Carbon tetramer 3ΣgD∞h
1269 C4 Carbon tetramer   
1270 C4+ Carbon tetramer cation 2ΠgD∞h
1271 C4H2 Diacetylene 1ΣgD∞h
1272 C4H2+ diacetlyene cation 2ΠgD∞h
1273 C4H4 cyclobutadiene 1AgD2h
1274 C4H4 Tetrahedrane   
1275 CH2CHCHCH2 1,3-Butadiene 1AC2
1276 CHCCH2CH3 1-Butyne 1A'Cs
1277 CH3CHCHCH2 methylallyl radical 2A"Cs
1278 C4H8 methylcyclopropane 1A'Cs
1279 CH2CHCH2CH3 1-Butene 1AC1
1280 Al(CH3)3 trimethyl aluminum 1A'C3h
1281 CH3CH2CH2CH3 Butane 1AgAnti
1282 CH3CH2CH2CH3 Butane 1AGauche
1283 Li3N trilithium nitride 1A'D3h
1284 C2N2 Cyanogen 1ΣgD∞h
1285 C2N2+ Cyanogen cation 2ΠgD∞h
1286 As4 Arsenic tetramer 1A1Td
1287 HCCCN Cyanoacetylene 1ΣC∞v
1288 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1289 H2CNCN cyanamide, methylene   
1290 HNCCNH Ethenediimine   
1291 C3H3N+ acrylonitrile cation 2A"Cs
1292 CH3N3 methyl azide 1A'Cs
1293 NH2CCNH2 Diaminoacetylene 1AC2
1294 NH2CH2CN Aminoacetonitrile 1A'Cs
1295 CH3NHN2+ methyl azide, protonated 1AC1
1296 C2H5CN ethyl cyanide 1A'Cs
1297 CH5N3 Guanidine 1AC1
1298 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1299 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1300 H2NCHCHNH2 diaminoethylene   
1301 CH6N3+ guanidinium 1A1'D3h
1302 CH6N3+ guanidinium 1A1D3
1303 CH7N3 triaminomethane   
1304 C4H8 cyclobutane 1A1D2d
1305 C2H8N2 Ethylenediamine 1AgC2h
1306 CH3NHNHCH3 dimethyl hydrazine 1AC2
1307 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1308 P(CH3)3 trimethylphosphine 1A1C3v
1309 N(SiH3)3 trisilylamine   
1310 As(CH3)3 trimethyl arsine 1A1C3v
1311 (CH3)3NH+ protonated trimethyl amine   
1312 C3H7NH3+ n-propylamine, protonated 1A'Cs
1313 Na2O2 disodium dioxide   
1314 K2O2 dipotassium dioxide   
1315 C3O Tricarbon monoxide 1ΣC∞v
1316 ONNO NO dimer 1Agtrans C2H
1317 ONNO NO dimer 1A1cis C2V
1318 S2N2 Disulfur dinitride 1AGD2h
1319 CO3-- carbonate 1A1'D3h
1320 CS3-- Carbonotrithioate   
1321 NO3 Nitrogen trioxide 2A1'all bonds equal
1322 NO3- nitrate anion 1A1'D3h
1323 NO3+ nitrogen trioxide cation 1A1C2v
1324 NO3+ nitrogen trioxide cation 1A1'D3h
1325 SO3 Sulfur trioxide 1A1'D3h
1326 SO3- Sulfur trioxide anion 2A1pyramidal
1327 SO3- Sulfur trioxide anion 2A2"planar
1328 SO3-- Sulfate dianion   
1329 SO3+ Sulfur trioxide cation 2A2'D3h
1330 SeO3 selenium trioxide 1A1'D3h
1331 S4 Sulfur tetramer   
1332 S4 Sulfur tetramer   
1333 S4 Sulfur tetramer   
1334 HCO3- bicarbonate anion   
1335 HNO3 Nitric acid 1A'Cs
1336 NH2NO2 nitramide 1A'Cs
1337 C3H2O Propadienal   
1338 C3H2O Propadienal   
1339 C2H2O2 Ethanedial 1AgC2h
1340 H2CO3 Carbonic acid 1A1C2v
1341 H2NO3+ Nitric Acid, Protonated 1A1C2v
1342 H2SO3 Sulfurous acid 1A'Cs
1343 C2H3NO Nitrosoethylene   
1344 CH3NCO methylisocyante   
1345 HOCH2CN cyanomethanol   
1346 CH3COO- acetate anion 1A'eclipsed
1347 CH3NO2 Methane, nitro- 1A'Cs
1348 NH2COOH Carbamic acid 1A'Cs
1349 NH2COOH Carbamic acid 1AC1
1350 H3AlO3 Aluminum hydroxide   
1351 H3CO3+ carbonic acid, protonated 1A'C3h
1352 CH2CHCHO Acrolein 1A'Cs
1353 CH2CHCHO Acrolein   
1354 NH2CONH2 Urea 1AC2
1355 NH2CONH2 Urea 1A'Cs
1356 NH2CONH2 Urea 1A1C2v
1357 C2H4O2 1,3-dioxetane 1AgD2h
1358 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1359 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1360 NH3COOH+ protonated Carbamic acid 1A'Cs
1361 CH3COCH2 Acetonyl radical 2A"Cs
1362 CH2C(OH)NH2 1-amino vinyl alchohol   
1363 CH3C(OH)=NH Ethaninidic acid   
1364 HCONHCH3 N-methylformamide 1A'CS cis
1365 HCONHCH3 N-methylformamide 1A'CS trans
1366 CH3CSNH2 Ethanethioamide   
1367 CH5N2O+ urea, N-protonated 1A'Cs
1368 H2NCOHNH2+ urea, protonated 1A'Cs
1369 C2H5OO ethylperoxy radical 2A'Cs
1370 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1371 C3H5OH Cyclopropanol 1AC1
1372 C3H6O 2-Propen-1-ol 1AC1
1373 C3H6O Acetone enol 1A'Cs
1374 C3H6O Oxetane 1A1C2v
1375 C3H6O Oxetane 1A'Cs
1376 CH3CH2CHO Propanal 1A'Cs
1377 CH3COCH3- acetone anion 2A'Cs
1378 CH3CSCH3 Thioacetone 1A1C2v
1379 CH3OOCH3 dimethylperoxide 1AgC2h
1380 CH3OOCH3 dimethylperoxide 1AC2
1381 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1382 C3H7OH 1-Propanol 1A'Cs
1383 C3H7OH 1-Propanol   
1384 CH3OC2H5 Ethane, methoxy- 1A'Cs
1385 Li2F2 Lithium fluoride dimer   
1386 C2F2 difluoroacetylene 1ΣgD∞h
1387 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1388 FNO2 Nitryl fluoride 1A1C2v
1389 FONO Nitrosyl hypofluorite 1A'CS cis
1390 ClONO chlorine nitrite 1A'CS cis
1391 BrONO Bromine nitrite 1A'CS trans
1392 CF2O Carbonic difluoride 1A1C2v
1393 CF2O+ Carbonic difluoride cation   
1394 COFCl Carbonic chloride fluoride 1A'Cs
1395 Cl2CS Thiophosgene 1A1C2v
1396 COBr2 Carbonic dibromide 1A1C2v
1397 BF3 Borane, trifluoro- 1A'D3h
1398 BF3- Borane, trifluoro- anion 2A1D3h
1399 BF3- Borane, trifluoro- anion 2A1C3v
1400 BF3+ boron trifluoride cation 2A2'D3h
1401 BF3+ boron trifluoride cation 2B2C2v
1402 BF3+ boron trifluoride cation   
1403 AlF3 Aluminum trifluoride 1A1'D3h
1404 BClF2 Chlorodifluoroborane   
1405 ScF3 Scandium trifluoride 1A1'D3h
1406 BCl3 Borane, trichloro- 1A1'D3h
1407 BCl3+ Boron Trichloride cation   
1408 GaF3 Gallium trifluoride 1A1'D3h
1409 GaCl3 Gallium trichloride 1A1'D3h
1410 BBr3 Boron tribromide 1A1'D3h
1411 ClO3- chlorate anion 1A1C3v
1412 CF3- Trifluoromethyl anion 1A1C3v
1413 CF3+ Trifluoromethyl cation 1A1'D3h
1414 CF2Cl difluorochloromethyl radical   
1415 SiF3 Silicon trifluoride radical 2A1C3v
1416 SiF3+ Silicon trifluoride cation 1A1'D3h
1417 CFCl2 dichlorofluoromethyl radical   
1418 CCl3- Trichloromethyl anion 1A1C3v
1419 CCl3+ Trichloromethyl cation 1A1'D3h
1420 SiCl3+ trichlorosilyl cation 1A1'D3h
1421 CBr3 tribromomethyl radical   
1422 FOOF Perfluoroperoxide 1AC2
1423 ClO2F Chloryl fluoride 1A'Cs
1424 F2SO Thionyl Fluoride 1A'Cs
1425 ClOOCl Dichlorine dioxide 1AC2
1426 FSSF Difluorodisulfane 1AC2
1427 S2F2 Thio-thionyl fluoride 1A'Cs
1428 SOCl2 thionyl chloride 1A'Cs
1429 SSCl2 Thiothionyl chloride   
1430 SeOCl2 selenium oxychloride 1A'Cs
1431 NF3 Nitrogen trifluoride 1A1C3v
1432 NF3- Nitrogen trifluoride anion 2A1C3v
1433 NF3- Nitrogen trifluoride anion 2ACs
1434 NCl3 nitrogen trichloride 1A1C3v
1435 AsF3 Arsenic trifluoride 1A1C3v
1436 AsCl3 Arsenous trichloride 1A1C3v
1437 NBr3 Nitrogen Tribromide 1A1C3v
1438 PBr3 Phosphorus tribromide 1A1C3v
1439 ClSSCl Disulfur dichloride 1AC2
1440 SF3 Sulfur trifluoride 2A'Cs
1441 ClF3 Chlorine trifluoride 1A1'D3h
1442 ClF3 Chlorine trifluoride 1A1C2v
1443 BrF3 Bromine trifluoride 1A1C2v
1444 HClO3 Chloric Acid 1A'Cs
1445 HClO3 Chloric Acid 1AC1
1446 CHF3 Methane, trifluoro- 1A1C3v
1447 CHF2Cl difluorochloromethane 1A'Cs
1448 SiHF3 trifluorosilane   
1449 CHFCl2 fluorodichloromethane 1A'Cs
1450 CDCl3 trichloromethane-d 1A1C3v
1451 CHBrF2 Methane, bromodifluoro- 1A'Cs
1452 CHFClBr fluorochlorobromomethane 1AC1
1453 CHBrCl2 Methane, bromodichloro- 1A'Cs
1454 CHBr2F dibromofluoromethane   
1455 CHClBr2 Methane, dibromochloro- 1A'Cs
1456 CHBr3 bromoform 1A1C3v
1457 NF3H+ protonated nitrogen trifluoride 1A1C3v
1458 AsF3H+ Arsenic trifluoride, protonated   
1459 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1460 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1461 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1462 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1463 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1464 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1465 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1466 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1467 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1468 C2H4F2 1,2-difluoroethane 1AgC2H anti
1469 C2H4F2 1,2-difluoroethane 1AC2 gauche
1470 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1471 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1472 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1473 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1474 CH2BrCH2Cl 1-bromo-2-chloroethane   
1475 CH2BrCH2Cl 1-bromo-2-chloroethane   
1476 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1477 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1478 CH2CHCH2F Allyl Fluoride   
1479 CH2CHCH2F Allyl Fluoride   
1480 CH3CHCHF trans-1-Fluoro-1-propene   
1481 C3H5Cl 1-Propene, 3-chloro- 1AC1
1482 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1483 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1484 CH2FCH2OH 2-fluoroethanol   
1485 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1486 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1487 CH2FCH2CH3 1-Fluoropropane   
1488 CH3CHFCH3 2-Fluoropropane 1A'Cs
1489 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1490 CH3CH2CH2Br n-propyl bromide 1A'Cs
1491 CH3CHBrCH3 i-propyl bromide 1A'Cs
1492 B5H9 pentaborane9   
1493 C5H4 pentatetraene   
1494 C5H5 cyclopentadienyl radical 2B1C2v
1495 C5H5- cylopentadienyl anion 1A1'D5h
1496 C5H6 Propellane 1A1D3h
1497 C5H7 cyclopentenyl radical 2A2C2v
1498 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1499 C5H8 1,4-Pentadiene 1AC2
1500 C5H8 1-pentyne 1A'Cs
1501 C5H8 Bicyclo[1.1.1]pentane   
1502 C5H8 Ethenylcyclopropane 1A'Cs
1503 CH2CHCH2CH2CH3 1-pentene 1AC1
1504 CH2CHCH2CH2CH3 1-pentene 1AC1
1505 Si(CH3)4 tetramethylsilane 1A1Td
1506 N2O3 Dinitrogen trioxide 1A'Cs
1507 C3H2N2 Malononitrile 1A1Cs
1508 CH2N4 1H-Tetrazole 1A'Cs
1509 C3H3N2 imidazolyl radical 2B1C2v
1510 C3H3N2- imidizolyl anion 1A1C2v
1511 C4H4N pyrrolide radical 2A2C2v
1512 C4H4N- pyrrolide anion 1A1C2v
1513 C3H4N2 1H-Imidazole 1A'Cs
1514 C3H4N2 2H-Imidazole 1A1C2v
1515 C3H4N2 4H-Imidazole 1A'Cs
1516 C4H5N Pyrrole 1A1C2v
1517 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1518 C4H6N+ pyrrole, beta-protonated 1A'Cs
1519 C4H6N+ pyrrole, protonated 1A1C2v
1520 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1521 CH3CH2CH2CN Butanenitrile 1A'Cs
1522 NH(C2H5)2 diethylamine 1A'Cs
1523 NC4H12+ tetramethyl ammonium cation 1A1Td
1524 C3O2 Carbon suboxide 1ΣGD∞h
1525 C3O2+ Carbon suboxide cation 2ΠUD∞h
1526 B2O3 diboron trioxide   
1527 B2O3 diboron trioxide   
1528 MgCO3 Magnesium Carbonate 1A1C2v
1529 BeCO3 Beryllium Carbonate 1A1C2v
1530 CaCO3 Calcium Carbonate 1A1C2v
1531 ONONO Nitrosyl nitrite 1A1C2v
1532 PO4--- phosphate 1A1Td
1533 SO4-- sulfate 1A1Td
1534 HOONO2 peroxy nitric acid 1AC1
1535 HSO4- bisulfate anion 1A'Cs
1536 C3H2O2 Propiolic acid 1A'Cs
1537 CHOOCHO diformyl ether   
1538 H2SO4 Sulfuric acid 1AC1
1539 H2SeO4 Selenic acid 1AC2
1540 C3H3NO Isoxazole 1A'Cs
1541 C3H3NO Oxazole 1A'Cs
1542 C3H3NS Thiazole   
1543 H3PO4 Phosphoric Acid 1AC3
1544 CH3COCCH 3-butyn-2-one 1A'Cs
1545 C4H4Se selenophene   
1546 C3H4O2 Methyl glyoxal 1A'Cs
1547 C3H4O2 propanedial 1AC1
1548 C3H4O2 propenalol 1A'Cs
1549 HOCHCCHOH allenediol 1AC2
1550 C2H4O3 1,2,3-trioxolane 1A'Cs
1551 HOCH2COOH Hydroxyacetic acid 1ACs
1552 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1553 CH3OCH2CN Methoxyacetonitrile 1AC1
1554 CH3SO2NH2 methanesulfonamide 1A'Cs
1555 C4H6O cis-2-butenal 1ACs
1556 CH2CHOCHCH2 Vinyl ether 1AC1
1557 CH2CHSCHCH2 Divinyl sulfide   
1558 CH3CH2COOH Propanoic Acid 1A'Cs
1559 CH3COOCH3 methyl acetate 1A'Cs
1560 HCOOC2H5 Ethyl formate 1A'Cs
1561 C2H6O2S Dimethyl sulfone 1A1C2v
1562 CH3SSSCH3 dimethyl trisulfide 1AC2
1563 C4H8O Cyclobutanol 1A'C1
1564 C4H8S Thiophene, tetrahydro- 1AC1
1565 C4H10O 1-Butanol 1A'Cs
1566 C4H10O Methyl propyl ether 1AC1
1567 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1568 C4H9SH 1-Butanethiol   
1569 ClONO2 Chlorine nitrate 1A'Cs
1570 BrONO2 Bromine nitrate 1A'Cs
1571 TiCl4 Titanium tetrachloride 1A1Td
1572 ClO4- perchlorate anion 1A1Td
1573 BF4- tetrafluoroboron anion 1A1Td
1574 SO2F2 Sulfuryl fluoride 1A1C2v
1575 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1576 CF2Cl2 difluorodichloromethane 1A1C2v
1577 TiF4 Titanium tetrafluoride 1A1Td
1578 CF3Br Bromotrifluoromethane 1A1C3v
1579 GeF4 Germanium tetrafluoride 1A1Td
1580 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1581 CBrCl2F bromodichlorofluoromethane   
1582 CBrCl3 Methane, bromotrichloro- 1A1C3v
1583 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1584 GeCl4 Germanium Tetrachloride 1A1Td
1585 CBr2ClF dibromochlorofluoromethane   
1586 CBr2Cl2 dibromodichloromethane 1A1C2v
1587 CFBr3 fluorotribromomethane 1A1C3v
1588 CBr3Cl tribromochloromethane 1A1C3v
1589 CBr4 Carbon tetrabromide 1A1Td
1590 SiBr4 Silicon tetrabromide 1A1Td
1591 GeBr4 Germanium tetrabromide   
1592 ClOF3 Chlorine trifluoride oxide 1A'Cs
1593 SF4 Sulfur tetrafluoride 1A1C2v
1594 SeF4 Selenium tetrafluoride   
1595 SCl4 Sulfur tetrachloride   
1596 C2HF3 Trifluoroethylene 1A'Cs
1597 C2HF3+ Trifluoroethylene cation 2A"Cs
1598 HClO4 perchloric acid 1ACs
1599 CF3OH trifluoromethanol 1A'Cs
1600 CH2ClCCCl 1,3-dichloropropyne   
1601 CHCl2CCH 3,3-dichloropropyne   
1602 CHCl2CHO dichloroacetaldehyde 1AC1
1603 CHCl2CHO dichloroacetaldehyde   
1604 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1605 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1606 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1607 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1608 SiCl3CH3 methyltrichlorosilane 1A1C3v
1609 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1610 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1611 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1612 CH2FCH2CH2F 1,3-difluoropropane   
1613 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1614 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1615 C2H2N2O Furazan   
1616 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1617 NH3BF3 Amminetrifluoroboron 1A1C3v
1618 C6H2 hexatriyne 1ΣgD∞h
1619 C6H4 Benzyne 1A1C2v
1620 C6H5- phenyl anion 1A1C2v
1621 C6H6 Prismane   
1622 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1623 C6H6 Benzvalene 1A1C2v
1624 C6H6 Dewar Benzene   
1625 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1626 C6H6 Trimethylenecycopropane 1A'D3h
1627 C6H7+ benzene, protonated 1A1C2v
1628 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1629 C6H10 1,5-Hexadiene 1AgC2
1630 C6H10 3-Hexyne 1A1C2v
1631 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1632 C6H12 (E)-hex-3-ene 1AGCi
1633 C6H12 (Z)-hex-3-ene 1AC2
1634 C6H12 2,3-dimethylbut-1-ene 1A'C2
1635 C6H12 hex-1-ene 1A'Cs
1636 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1637 C4H2N2 Fumaronitrile 1AgC2h
1638 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1639 B3N3H6 borazine 1A1'D3h
1640 C6H6 Fulvene 1A1C2v
1641 C5H6N+ Pyridinium 1A1C2v
1642 Na2CO3 Sodium Carbonate 1A1C2v
1643 C2O4-- oxalate anion 1A1D2d
1644 MgSO4 Magnesium Sulfate 1A1C2v
1645 N2O4 Dinitrogen tetroxide 1AgD2d
1646 C3H2O3 vinylene carbonate   
1647 C2H2O4 Oxalic Acid 1AgC2h
1648 C2H3NO3 Oxamic acid 1A'H in
1649 C2H4N2S2 Ethanedithioamide 1AGC2h
1650 C2H4CO3 Ethylene carbonate 1A1C2v
1651 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1652 C5H6O 2H-Pyran   
1653 C5H6O 2-methylfuran 1A'Cs
1654 C5H6O 3-Methylfuran 1A'Cs
1655 C5H6O Pentadienal   
1656 C4H6O2 γ–Butyrolactone 1AC1
1657 C4H6O2 Crotonic Acid 1A'Cs
1658 C3H6O3 1,3,5-Trioxane 1A1C1
1659 C3H6S3 1,3,5-Trithiane 1A1C3v
1660 C4H7NO Ethoxyacetonitrile 1A'Cs
1661 C3H7ONO Propyl nitrite 1A'Cs
1662 C5H8O Cyclopentanone 1AC2
1663 C5H8O Methyl cyclopropyl ketone 1A'Cs
1664 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1665 C4H8O2 1,3-Dioxane 1A'Cs
1666 C4H8O2 Ethyl acetate 1A'Cs
1667 C5H10O 2-methylbutyraldehyde 1AC1
1668 C5H10O 3-Pentanone 1A1C2v
1669 C5H12O 3-Pentanol 1AC1
1670 C4F2 difluorobutadiyne   
1671 ClCOClCO Oxalyl chloride 1AGC2h
1672 B2F4 Diboron tetrafluoride 1AGD2h
1673 B2Cl4 Diboron tetrachloride 1A1D2
1674 C2ClF3 Ethene, chlorotrifluoro-   
1675 CF2CCl2 difluorodichloroethylene 1A1C2v
1676 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1677 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1678 C2Br4 tetrabromoethene   
1679 CF3OF Trifluoromethylhypofluorite 1A'Cs
1680 SiF5- silicon pentafluoride anion   
1681 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1682 AsF5 Arsenic pentafluoride 1A1'D3h
1683 SF5 Sulfur pentafluoride 2A1C4v
1684 SF5+ pentafluoro sulfur cation 1A1'D3h
1685 BrF5 bromine pentafluoride 1A1C4v
1686 CF3CHO trifluoroacetaldehyde 1A'Cs
1687 CCl3CHO trichloroacetaldehyde 1A'Cs
1688 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1689 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1690 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1691 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1692 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1693 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1694 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1695 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1696 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1697 CF3COOH trifluoroacetic acid 1A'Cs
1698 C4H3ClO Furan, 2-chloro 1A'Cs
1699 C4H3ClO Furan,3-chloro 1A'Cs
1700 C4H8O2 Butanoic acid 1AC1
1701 C7H7 cycloheptatrienyl radical 2A2C2v
1702 C7H7+ cycloheptatrienyl cation 1A1'D7h
1703 C7H8 Norbornadiene 1A1C2v
1704 C7H14 cycloheptane 1AC2
1705 CH(CN)3 tricyanomethane   
1706 HN=C=C(CN)2 Dicyanoketenimine   
1707 C6H6O 2,5-Cyclohexadienone 1A1C2v
1708 HO2CCHNH2CH2OH Serine 1AC1
1709 C5H8O2 Acetylacetone 1AC2
1710 C7H10 Norbornene   
1711 F2CCCF2 tetrafluoroallene   
1712 CF3COO- trifluoro acetate anion 1A'Cs
1713 CF3COF trifluoroacetyl fluoride 1A'Cs
1714 PF6 Hexafluorophosphate neutral 2B2C2v
1715 PF6- Hexafluorophosphate ion 1A1GOh
1716 SF6 Sulfur Hexafluoride 1A1GOh
1717 SeF6 Selenium hexafluoride 1A1GOh
1718 SF5Cl sulfur chloropentafluoride 1A1C4v
1719 CF3CHF2 pentafluoroethane 1A'Cs
1720 C6H5F Fluorobenzene 1A1C2v
1721 C8H6 Calicene 1A1C2v
1722 C8H6 benzocyclobutadiene 1A1C2v
1723 C8H6 Pentalene 1AgC2h
1724 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1725 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1726 C6H5CN phenyl cyanide 1A1C2v
1727 C6H12N2 Triethylenediamine 1A1'D3h
1728 S4N4 Tetrasulfur tetranitride   
1729 S8 Octasulfur 1A1D4d
1730 C6H4O2 parabenzoquinone 1AgD2h
1731 C6H5CHO benzaldehyde 1A'Cs
1732 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1733 C4F4 tetrafluorcyclobutadiene 1AGC2h
1734 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1735 CF3CF2Cl pentafluorochloroethane 1A'Cs
1736 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1737 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
1738 C2Cl6 hexachloroethane 1A1gD3d
1739 C6H4F2 1,4-difluorobenzene 1AgD2h
1740 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1741 C6H4Cl2 1,4-dichlorobenzene   
1742 C6H5NO nitrosobenzene 1A'Cs
1743 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1744 C9H20 Nonane 1A1C2v
1745 C(CN)4 tetracyanomethane 1A1Td
1746 C3H3N3O3 cyanuric acid 1A1'D3h
1747 CH3COC6H5 acetophenone 1AC1
1748 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1749 C3F6 hexafluoropropene   
1750 C6H3F3 Benzene trifluoride 123 1A1C2v
1751 C8H18O 1-Octanol   
1752 C10H8 Azulene 1A1C2v
1753 C10H8 naphthalene 1AgD2h
1754 C10H10 bullvalene   
1755 C6N4 Tetracyanoethylene 1AGD2h
1756 C10H22 Decane 1AGC2h
1757 C4F6 perfluorobutadiene 1AgC2h
1758 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1759 B12H12-- Dodecahydrododecaborate(2-)   
1760 C12H8 biphenylene 1AgD2h
1761 S2F10 disulphur decafluoride   
1762 C16H10 Pyrene 1AgD2h

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 MgH- magnesium monohydride anion mgh-  
7 Ti- Titanium atom anion ti-  
8 Ti+ Titanium atom cation ti+  
9 Sn Tin atom sn  
10 Sn+ Tin cation sn+  
11 SiH4+ Silane cation sih4+  
12 SnH4 Stannane snh4  
13 Sb Antimony atom sb  
14 SbH Antimony monohydride sbh  
15 SbH3 Stibine sbh3  
16 Cr Chromium atom cr  
17 Te Tellurium atom te  
18 Te+ Tellurium atom cation te+  
19 CrH Chromium hydride crh  
20 TeH Telluryl radical teh  
21 H2Te Hydrogen Telluride h2te  
22 Mn Manganese atom mn  
23 I Iodine atom iodine  
24 I- Iodine atom anion iodine-  
25 I+ Iodine atom cation iodine+  
26 HI Hydrogen iodide hi  
27 HI+ Hydrogen iodide cation hi+  
28 H2I+ Iodonium h2i+  
29 Fe Iron atom fe  
30 Xe Xenon atom xe  
31 XeH+ Xenon, protonated xeh+  
32 Co Cobalt atom cobalt  
33 Ni Nickel atom ni  
34 Li2+ lithium diatomic cation li2+  
35 Cu2 Copper diatomic cu2  
36 BC+ boron monocarbide cation bc+  
37 CP+ carbon monophosphide cation cp+  
38 TiN Titanium mononitride tin  
39 PN+ phosphorus nitride cation pn+  
40 SbN Antimony nitride sbn  
41 HNC hydrogen isocyanide hnc  
42 LiO- lithium oxide anion lio-  
43 NaO- sodium oxide anion nao-  
44 TeO Tellurium monoxide teo  
45 Te2 Tellurium diatomic te2  
46 CH3S thiomethoxy ch3s  
47 H2ONH3 Water Ammonia Dimer h2onh3  
48 LiI Lithium Iodide lii  
49 NaI Sodium Iodide nai  
50 KI Potassium Iodide ki  
51 ZnF- Zinc monofluoride anion znf-  
52 ZnF+ Zinc monofluoride cation znf+  
53 AlI Aluminum monoiodide ali  
54 CCl carbon monochloride ccl  
55 SbF Antimony monofluoride sbf  
56 SbCl Antimony monochloride sbcl  
57 IO Iodine monoxide io  
58 IF Iodine monofluoride if  
59 ICl Iodine monochloride icl  
60 IBr Iodine monobromide ibr  
61 I2 Iodine diatomic i2  
62 I2+ Iodine diatomic cation i2+  
63 HOI Hypoiodous acid hoi  
64 FHF Hydrogen difluoride fhf  
65 CH3I methyl iodide ch3i  
66 SiH3I Silyl Iodide sih3i  
67 C3H3 Propargyl radical propargyl  
68 C3H3+ cyclopropenyl cation cpr+  
69 SiH2(CH3)2 dimethylsilane dms  
70 CuCN Copper cyanide cucn  
71 HCNN diazomethyl radical hcnn  
72 CH2CHNH2 aminoethene aminoethene  
73 NH2BHNH2 diaminoborane nh2bhnh2  
74 NH2CH2NH3+ diaminoethane, protonated pdam  
75 Na2O disodium monoxide na2o  
76 SCTe Carbon sulfide Telluride scte  
77 SO2+ Sulfur dioxide cation so2+  
78 TeO2 Tellurium Dioxide teo2  
79 CS2H+ Carbon disulfide, protonated cs2h+  
80 HOCN cyanic acid hocn  
81 HNNO nitrosoazane hnno  
82 CH3CO- Acetyl anion ch3co-  
83 NH3CHO+ Formamide, N-Protonated nh3cho+  
84 CH3OOH Methyl peroxide ch3ooh  
85 H2OH2CO water formaldehyde dimer h2oh2co  
86 CH3OHH2O methanol water dimer ch3ohh2o  
87 H2OCH3OH water methanol dimer h2och3oh  
88 ICN Cyanogen iodide icn  
89 INO Nitrosyl iodide ino  
90 I3- triiodide i3-  
91 CH2FI fluoroiodomethane ch2fi  
92 CH2ClI chloroiodomethane ch2cli  
93 CH2BrI bromoiodomethane ch2bri  
94 CH2I2 Diiodomethane ch2i2  
95 CH2CHF+ fluoroethene cation ch2chf+  
96 C2H3I Vinyl iodide c2h3i  
97 CH3SiFH2 fluoromethylsilane ch3sifh2  
98 C2H5I Ethyl iodide c2h5i  
99 XeF2 Xenon difluoride xef2  
100 C2H3CCH 1-Buten-3-yne c2h3cch  
101 H2CCCCH2 Butatriene h2cccch2  
102 C4H6 1-Methylcyclopropene c3100047  
103 C4H6 Cyclobutene c822355  
104 C4H6 Methylenecyclopropane c6142730  
105 CH2CCHCH3 1,2-Butadiene butad12  
106 CH3CCCH3 2-Butyne c503173  
107 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
108 CH3CHCHCH3 2-Butene, (E)- bute2e  
109 CH3CHCHCH3 2-Butene, (Z)- bute2z  
110 B(CH3)3 trimethylborane bme3  
111 C(CH3)3 Tert-butyl radical tbutyl  
112 CH2CH(CH3)2 Isobutyl radical isobutyl  
113 CH3CHCH2CH3 2-Butyl radical butyl2  
114 CH3CH(CH3)CH3 Isobutane isobutane  
115 SiH(CH3)3 trimethylsilane trimsi  
116 P4 Phosphorus tetramer p4  
117 C3H3N acrylonitrile ch2chcn  
118 C3H7N Cyclopropylamine cpram  
119 C3H7N Azetidine azet  
120 CH3CH(NH2)CH3 2-Propanamine pram2  
121 N(CH3)3 Trimethylamine trimeam  
122 Li2O2 dilithium dioxide li2o2  
123 B2O2 Diboron dioxide b2o2  
124 CO3 Carbon trioxide co3  
125 TeO3 Tellurium trioxide teo3  
126 HSO3 Hydroxysulfonyl radical hso3  
127 C2H2CO cyclopropenone c2h2co  
128 HCCCHO 2-propynal hcccho  
129 C2H2O2+ Ethanedial cation c2h2o2+  
130 H2CS3 thiocarbonic acid h2cs3  
131 CH3ONO Methyl nitrite ch3ono  
132 H3BO3 Boric acid h3bo3  
133 C3H4O 2-Propyn-1-ol c107197  
134 C3H4O allenol c9000071  
135 C3H4O Cyclopropanone cpone  
136 C3H4O Methylketene c6004440  
137 NH2CONH2+ Urea cation urea+  
138 NH2CSNH2 Thiourea thiourea  
139 CH3COOH Acetic acid ch3cooh  
140 CH3OCHO methyl formate ch3ocho  
141 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
142 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
143 HCOOHH2O Formic acid water dimer hcoohh2o  
144 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
145 CH3CHNOH Acetaldoxime acetaldoxime  
146 CH3CONH2 Acetamide acetamide  
147 C3H6O Propylene oxide prox  
148 CH3COCH3 Acetone acetone  
149 C3H6S Thietane thietane  
150 C3H6S Thiirane, methyl- methiirane  
151 C2H6O2 1,2-Ethanediol ethdiol  
152 CH3SOCH3 Dimethyl sulfoxide dmso  
153 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
154 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
155 CH3COHCH3+ acetone, protonated acetoneh+  
156 CH3CHOHCH3 Isopropyl alcohol isoproh  
157 C3H7SH 1-Propanethiol prsh  
158 CH3CHSHCH3 2-Propanethiol isoprsh  
159 CH3SCH2CH3 Ethane, (methylthio)- etsme  
160 H2OCH3OCH3 water dimethylether dimer h2och3och3  
161 Na2F2 Sodium Fluoride Dimer na2f2  
162 Na2Cl2 Disodium dichloride na2cl2  
163 C2Cl2 dichloroacetylene c2cl2  
164 ClNO2 Nitryl chloride clno2  
165 N2F2 (Z)-Difluorodiazene n2f2_z  
166 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
167 CCl2O Phosgene cl2co  
168 AlF2Cl Aluminum chloride difluoride alclf2  
169 AlFCl2 Aluminum dichloride fluoride alcl2f  
170 AlCl3 Aluminum trichloride alcl3  
171 AlBr3 Aluminum Bromide albr3  
172 ClO3 Chlorine trioxide clo3  
173 BrO3- Bromate anion bro3-  
174 CF3 Trifluoromethyl radical cf3  
175 CCl3 Trichloromethyl radical ccl3  
176 SiCl3 trichlorosilyl radical sicl3  
177 NF3+ Nitrogen trifluoride cation nf3+  
178 PF3 Phosphorus trifluoride pf3  
179 PCl3 Phosphorus trichloride pcl3  
180 SbF3 Antimony Trifluoride sbf3  
181 SbCl3 Antimony Trichloride sbcl3  
182 AsBr3 Arsenic tribromide asbr3  
183 NI3 Nitrogen triiodide ni3  
184 PI3 Phosphorus triiodide pi3  
185 IF3 iodone trifluoride if3  
186 CHCl3 Chloroform chcl3  
187 SiHCl3 Trichlorosilane sihcl3  
188 CHF2I difluoroiodomethane chf2i  
189 CHFClI fluorochloroiodomethane chfcli  
190 CHCl2I dichloroiodomethane chcl2i  
191 CHI3 Iodoform chi3  
192 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
193 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
194 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
195 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
196 C2H2Br2 1,1-dibromoethene c2h2br2  
197 CH2FCHO Fluoroacetaldehyde ch2fcho  
198 CH3COF Acetyl fluoride ch3cof  
199 CH3COCl Acetyl Chloride ch3cocl  
200 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
201 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
202 CH2CFCH3 2-fluoropropene 2fpro  
203 CH2ClCH2OH 2-Chloroethanol ch2clch2oh  
204 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
205 C3H9O+ trimethyl oxonium cation c3h9o+  
206 C5H6 1,3-Cyclopentadiene c542927  
207 C5H6 1-Buten-3-yne, 2-methyl- c78808  
208 C5H6 3-Penten-1-yne, (E)- c2004695  
209 C5H6 3-Penten-1-yne, (Z)- c1574409  
210 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
211 C5H6 Cyclopropylacetylene c6746947  
212 C5H7 1,3-pentadienyl radical pdyl  
213 C5H8 1,2-Butadiene, 3-methyl- c598254  
214 C5H8 1,2-Pentadiene c591957  
215 C5H8 1,3-Butadiene, 2-methyl- c78795  
216 C5H8 1,3-Pentadiene, (E)- c2004708  
217 C5H8 2,3-Pentadiene c591968  
218 C5H8 Cyclobutane, methylene- c1120565  
219 C5H8 Cyclopentene c142290  
220 CH3CCCH2CH3 2-Pentyne 2pentyne  
221 C5H10 1-Butene, 2-methyl- c563462  
222 C5H10 2-Butene, 2-methyl- c513359  
223 C5H10 2-Pentene, (E)- c646048  
224 C5H10 2-Pentene, (Z)- c627203  
225 C5H10 Cyclopentane c287923  
226 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
227 C5H11 2-Methylbut-2-yl radical c4348350  
228 C5H12 Butane, 2-methyl- buta2  
229 C5H12 Pentane pentane  
230 C5H12 Propane, 2,2-dimethyl- neopentane  
231 C2H3N3 1H-1,2,4-Triazole c288880  
232 C3H4N2 1H-Pyrazole 1hpyraz  
233 C4H5N (E)-2-Butenenitrile c627269  
234 C4H5N (Z)-2-Butenenitrile c1190767  
235 C4H5N 2H-pyrrole pyrrole2  
236 C4H5N 3H-pyrrole pyrrole3  
237 C4H5N Cyclopropanecarbonitrile c5500210  
238 CH2CHCH2CN Allylcyanide ch2chch2cn  
239 C3H6N2 3-Aminopropionitrile c151188  
240 C5H8 Bicyclo[2.1.0]pentane c185944  
241 C5H8 Spiropentane c157404  
242 C4H9N Cyclobutylamine cbam  
243 C4H9N Pyrrolidine pyrrolidine  
244 C3H10N2 1,2-Diaminopropane diampr12  
245 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
246 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
247 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
248 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
249 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
250 CHOCOOH oxo acetic acid oaa  
251 CH3C(O)OO acetyl peroxy radical ch3coo2  
252 CH3NO3 Methyl nitrate ch3no3  
253 C4H4O Furan furan  
254 C4H4O+ Furan cation furan+  
255 C4H4S Thiophene furans  
256 C3H4O2 β–Propiolactone beta  
257 C3H4O2 2-Propenoic acid propenoic2  
258 C2H4O3 trioxolane124 triox  
259 CH2CHCONH2 Acrylamide c79061  
260 CH5N3S Hydrazinecarbothioamide c79196  
261 H2NCH2COOH Glycine glycine  
262 C4H6O Cyclobutanone cbutone  
263 C4H6O Furan, 2,3-dihydro- furan23h  
264 C4H6O Furan, 2,5-dihydro- furan25h  
265 CHOCHCHCH3 2-Butenal butenal2  
266 C4H6S Thiophene, 2,3-dihydro- thiop23h  
267 C4H6S Thiophene, 2,5-dihydro- thiop25h  
268 C2H6N2O Urea, methyl- c598505  
269 C3H6O2 1,3-Dioxolane dioxolane  
270 C3H7NO dimethylformamide dmf  
271 C3H7NO Propanamide propanam  
272 C2H3OC2H5 Ethene, ethoxy- c109922  
273 C4H8O Furan, tetrahydro- thf  
274 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
275 CH3COCH2CH3 2-Butanone buta2one  
276 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
277 CHOCH2CH2CH3 Butanal butanal  
278 C3H8O2 1,3-Propanediol c504632  
279 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
280 C3H8O2 Methane, dimethoxy- c109875  
281 C3H8O2 Propylene glycol c57556  
282 C3H8S2 1,3-Propanedithiol c109808  
283 C4H10O 1-Propanol, 2-methyl- c78831  
284 C4H10O 2-Butanol, (.+/-.)- butanol2  
285 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
286 C4H10O Ethoxy ethane etoet  
287 C4H10O Propane, 2-methoxy- c598538  
288 C4H10O+ 1-Butanol cation butanol1+  
289 C2H5SC2H5 Diethyl sulfide etset  
290 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
291 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
292 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
293 FNO3 Fluorine nitrate fno3  
294 ClFO3 Perchloryl fluoride clfo3  
295 SO2Cl2 Sulfuryl chloride so2cl2  
296 F3NO Nitrogen trifluoride oxide f3no  
297 F3PO Phosphoryl fluoride pf3o  
298 Cl3PO Phosphoryl chloride pcl3o  
299 CF4 Carbon tetrafluoride cf4  
300 SiF4 Silicon tetrafluoride sif4  
301 CFCl3 Trichloromonofluoromethane cfcl3  
302 CCl4 Carbon tetrachloride ccl4  
303 CCl4+ Carbon tetrachloride cation ccl4+  
304 SiCl4 Silane, tetrachloro- sicl4  
305 CF3I trifluoroiodomethane cf3i  
306 CCl3I trichloroiodomethane ccl3i  
307 CFClBrI fluorochlorobromoiodomethane cfclbri  
308 CF2I2 difluorodiiodomethane cf2i2  
309 CCl2I2 dichlorodiiodomethane ccl2i2  
310 CBr3I tribromoiododmethane cbr3i  
311 CI4 tetraiodomethane ci4  
312 SiI4 silicon tetraiodide sii4  
313 CHClCCl2 Trichloroethylene chclccl2  
314 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
315 HSO3F Fluorosulfonic acid hso3f  
316 CHClCCHCl 1,3-dichloroallene chclcchcl  
317 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
318 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
319 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
320 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
321 NH3BCl3 Amminetrichloroboron nh3bcl3  
322 C3H5ClO Oxirane, (chloromethyl)- c106898  
323 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
324 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
325 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
326 CH3CCl2CH3 Propane, 2,2-dichloro- prdicl22  
327 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
328 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
329 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
330 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
331 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
332 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
333 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
334 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
335 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
336 C4H9F 1-fluorobutane butaf1  
337 CH3CHFCH2CH3 2-fluorobutane butaf2  
338 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
339 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
340 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
341 XeF4 Xenon tetrafluoride xef4  
342 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
343 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
344 C6H5 phenyl phenyl  
345 C6H6 2,4-Hexadiyne hexadiyne  
346 C6H6 3,4-Dimethylenecyclobutene cb34m  
347 C6H6 Benzene benzene  
348 C6H6+ Benzene cation c6h6+  
349 C6H8 (E)-hexa-1,3,5-triene c821078  
350 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
351 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
352 C6H8 1,3-Cyclohexadiene cyhexadiene13  
353 C6H8 1,4-Cyclohexadiene cyhexadiene14  
354 C6H8 3-Methylenecyclopentene c930267  
355 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
356 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
357 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
358 C6H10 1,3-Hexadiene, (E)- hexdi13e  
359 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
360 C6H10 1,4-Hexadiene, (E)- hexdi14t  
361 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
362 C6H10 1-Butyne, 3,3-dimethyl- c917920  
363 C6H10 1-Hexyne hexyne1  
364 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
365 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
366 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
367 C6H10 2-Hexyne c764352  
368 C6H10 cyclohexene cyclohexene  
369 C6H10 Cyclopentene, 1-methyl- c693890  
370 C6H10 Cyclopentene, 3-methyl- c1120623  
371 C6H10 Cyclopentene, 4-methyl- c1759815  
372 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
373 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
374 C6H12 (E)-2-Hexene e2hexene  
375 C6H12 (E)-3-methylpent-2-ene c616126  
376 C6H12 (Z)-3-methylpent-2-ene c922623  
377 C6H12 (Z)-hex-2-ene z2hexene  
378 C6H12 2,3-dimethyl-but-2-ene tmeet  
379 C6H12 3-methylenepentane c760214  
380 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
381 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
382 C6H12 Cyclohexane cyclohexane  
383 C6H12 Cyclopentane, methyl- c96377  
384 C6H12 Ethylcyclobutane c4806615  
385 C6H14 Butane, 2,2-dimethyl- buta22  
386 C6H14 Butane, 2,3-dimethyl- buta23  
387 C6H14 Hexane hexane  
388 C6H14 Pentane, 2-methyl- penta2  
389 C6H14 Pentane, 3-methyl- penta3  
390 C4N2 2-Butynedinitrile c4n2  
391 C2H2N4 sym-tetrazine ttz  
392 C3H3N3 1,3,5-Triazine triazine135  
393 CH3N5 5-Aminotetrazole c4418615  
394 C4H4N2 1,3-Diazine diazine13  
395 C4H4N2 Pyrazine pyrazine  
396 C4H4N2 Pyridazine pyridazine  
397 C4H4N2 Succinonitrile c110612  
398 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
399 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
400 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
401 C5H5N E-2,4-pentadienenitrile bdcn  
402 C5H5N Pyridine pyridine  
403 C4H6N2 1H-Imidazole, 2-methyl- c693981  
404 C5H7N (E)-2-Pentenenitrile c26294984  
405 C5H7N (E)-3-Pentenenitrile c16529661  
406 C5H7N (Z)-2-Pentenenitrile c25899507  
407 C5H7N 1H-Pyrrole, 1-methyl- c96548  
408 C5H7N Cyclobutanecarbonitrile c4426113  
409 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
410 C5H9N Butanenitrile, 2-methyl- c18936179  
411 C5H9N Pentanenitrile c110598  
412 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
413 C6H10 Bicyclo[3.1.0]hexane c285585  
414 C5H11N Cyclopentanamine cypentam  
415 C5H11N Piperidine piper  
416 C4H12N2 1,2-Butanediamine c4426486  
417 C4H12N2 2-Methyl-1,2-propanediamine c811938  
418 Li2CO3 Lithium Carbonate li2co3  
419 C4H4O2 2(5H)-Furanone furanone  
420 C4H4O2 2-Oxetanone, 4-methylene- c674828  
421 C2H4N2O2 Oxalamide oxalamide  
422 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
423 C3H4S3 1,3-Dithiolane-2-thione c822388  
424 C2H4O4 Formic acid dimer fadimer  
425 C4H5NO 3-Methylisoxazole isox3m  
426 C4H5NO Isoxazole, 5-methyl- c5765446  
427 C4H5NS 4-Methylthiazole c693958  
428 C5H6S Thiophene, 2-methyl- c554143  
429 C5H6S Thiophene, 3-methyl- c616444  
430 C4H6O2 2,3-Butanedione c431038  
431 C4H6O2 2-Propenoic acid, methyl ester c96333  
432 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
433 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
434 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
435 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
436 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
437 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
438 C4H6OS Vinyl sulfoxide c1115157  
439 CH6N4S Carbonothioic dihydrazide thiacarb  
440 C2H6N2O2 (E)-Azodioxymethane c37765154  
441 C2H6N2O2 Dimethylnitroamine c4164287  
442 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
443 C2H6O3S Sulfurous acid, dimethyl ester c616422  
444 C4H7NO 2-Pyrrolidinone c616455  
445 C4H7NO Methacrylamide c79390  
446 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
447 HCONH2CN2H4 formamide aminomethanimine dimer d13  
448 CH3CH(CH3)ONO Isopropyl nitrite c541424  
449 CH3CH(NH2)COOH Alanine alanine  
450 CH3NHCH2COOH Sarcosine sarcosine  
451 NH2CH2CH2COOH β–alanine betaalanine  
452 NH2COOC2H5 Urethane urethane  
453 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
454 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
455 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
456 NH2CONHC2H5 Urea, ethyl- c625525  
457 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
458 C4H8O2 1,4-Dioxane dioxan14  
459 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
460 C4H8OS s-Ethyl thioacetate c625605  
461 C3H8O3 1,2,3-Propanetriol glycerin  
462 C3H8O2S (Methylsulfonyl)ethane c594434  
463 C4H9NO Butanamide c541355  
464 C4H9NO Propanamide, 2-methyl- c563837  
465 C5H10O 2-Butanone, 3-methyl- c563804  
466 C5H10O 2H-Pyran, tetrahydro- c142687  
467 C5H10O 2-Pentanone mpk  
468 C5H10O Cyclopentanol c96413  
469 C5H10O Oxetane, 3,3-dimethyl- c6921353  
470 C5H10O Pentanal pal  
471 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
472 C5H10S 3-Ethylthio-1-propene c5296628  
473 C5H10S Cyclopentanethiol c1679078  
474 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
475 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
476 C4H10O2 1,1-Dimethoxyethane c534156  
477 C4H10O2 1,3-Butanediol budiol13  
478 C4H10O2 1,4-Butanediol budiol14  
479 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
480 C4H10OS Diethyl sulfoxide c70291  
481 C4H10S2 1,4-Butanedithiol budisl14  
482 C4H11NO Diethylhydroxylamine c3710847  
483 C5H12O 1-Butanol, 2-methyl- c137326  
484 C5H12O 1-Butanol, 3-methyl- c123513  
485 C5H12O 1-Pentanol pentanol1  
486 C5H12O 2-Butanol, 3-methyl- c598754  
487 C5H12O 2-Pentanol peol2  
488 C5H12O Butane, 1-methoxy- meobu  
489 C5H12O Propane, 1-ethoxy- proet  
490 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
491 C5H12S 1-Butanethiol, 2-methyl- c1878188  
492 C5H12S 1-Butanethiol, 3-methyl- c541311  
493 C5H12S 1-Pentanethiol c110667  
494 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
495 C5H12S 2-Butanethiol, 2-methyl- c1679090  
496 C5H12S 2-Butanethiol, 3-methyl- c2084186  
497 C5H12S Butane, 1-(methylthio)- c628295  
498 C5H12S Ethyl propyl sulfide c4110503  
499 C5H12S Propane, 2-(ethylthio)- c5145993  
500 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
501 CF3CN Acetonitrile, trifluoro- cf3cn  
502 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
503 C2F4 Tetrafluoroethylene c2f4  
504 C2F4+ Tetrafluoroethylene cation c2f4+  
505 C2FCl3 fluorotrichloroethene c2fcl3  
506 C2Cl4 Tetrachloroethylene c2cl4  
507 PF5 Phosphorus pentafluoride pf5  
508 PCl5 Phosphorus pentachloride pcl5  
509 SbCl5 Antimony pentachloride sbcl5  
510 ClF5 chlorinepentafluoride clf5  
511 IF5 pentafluoroiodine if5  
512 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
513 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
514 C4H8Cl2 1,4-Dichlorobutane c110565  
515 C4H8Cl2 Butane, 1,2-dichloro- c616217  
516 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
517 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
518 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
519 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
520 C5H11Cl Pentane, 1-chloro- pencl1  
521 C6H5CH2 benzyl radical benzyl  
522 C6H5CH3 toluene toluene  
523 C7H8 cycloheptatriene cht  
524 C7H8 Quadricyclane qucy  
525 C7H12 Norbornane nor  
526 C7H16 2-methylhexane 2mhex  
527 C7H16 3-methylhexane hex3m  
528 C7H16 heptane heptane  
529 C6H7N 2-Methylpyridine mp  
530 C6H5NH2 aniline aniline  
531 C6H13N 2-Methylpiperidine pip2m  
532 C6H13N cyclohexanamine cham  
533 C6H15N triethylamine tea  
534 N2O5 Dinitrogen pentoxide n2o5  
535 C4H2O3 Maleic Anhydride malan  
536 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
537 C5H4O2 furfural furfural  
538 C6H5O phenoxy radical phenoxy  
539 C5H5NO 2(1H)-Pyridinone c72762006  
540 C5H5NO 2(3H)-Pyridinone c9000048  
541 C5H5NO 2(5H)-Pyridinone c9000037  
542 C5H5NO 2-Pyridinol c109104  
543 C5H5NO 3(2H)-Pyridinone c9000004  
544 C5H5NO 3(4H)-Pyridinone c9000026  
545 C5H5NO 3(6H)-Pyridinone c9000015  
546 C5H5NO 3-Pyridinol c109002  
547 C5H5NO 4(1H)-Pryidinone c9000060  
548 C5H5NO 4(3H)-Pryidinone c9000059  
549 C5H5NO 4-Pyridinol c626642  
550 C6H5OH phenol phenol  
551 C6H6O 2,4-Cyclohexadienone c24599573  
552 C6H5SH Benzenethiol phsh  
553 C4H8O2S Sulfolane sulfolane  
554 CH(C2H3)3 trivinyl methane tvm  
555 C6H10O cyclohexanone chexo  
556 C6H12O hexanal c6h12o  
557 C6H12O Oxepane oxepane  
558 C3H7OC3H7 di-n-propyl ether propr  
559 CF3COCl trifluoroacetyl chloride cf3cocl  
560 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
561 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
562 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
563 CCl3CHCl2 pentachloroethane ccl3chcl2  
564 C6H5Cl chlorobenzene bzcl  
565 C6H5Br bromobenzene bzbr  
566 C6H5CCH phenylacetylene phac  
567 C6H5CHCH2 Styrene styrene  
568 C8H8 cubane cubane  
569 C8H8 cyclooctatetraene cot  
570 C6H5CH2CH3 Ethylbenzene etbz  
571 CH3C6H4CH3 meta-xylene mxylene  
572 CH3C6H4CH3 paraxylene pxylene  
573 C8H16 cyclooctane cyclooct  
574 C8H18 Octane c8h18  
575 C4O4-- squarate dianion c4o4--  
576 C4H4N2O2 Uracil uracil  
577 C6H5OCH3 Anisole anisole  
578 C5H9NO2 Proline proline  
579 C6H12O2 Methyl pivalate c598981  
580 C6H12O2 Hexanoic acid hexa  
581 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
582 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
583 C2F6 hexafluoroethane c2f6  
584 IF7 Iodine heptafluoride if7  
585 C6H4F2 metadifluorobenzene mdfb  
586 C6H4F2 orthodifluorobenzene odfb  
587 C6H4Cl2 1,3-dichlorobenzene dcb13  
588 C9H8 Indene indene  
589 C9H12 n-propyl benzene prbz  
590 C5H4N4 purine purine  
591 C8H7N Indole indole  
592 C6H5NO2 Nitrobenzene c6h5no2  
593 C6H5COOH benzoic acid benzo  
594 C10H16 adamantane adamantane  
595 C6N4- tetracyanoethylene anion tcne-  
596 C3F8 perfluoropropane c3f8  
597 Fe(CO)5 Iron pentacarbonyl ipc  
598 Fe(C5H5)2 ferrocene fecp2  
599 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
600 C12H8 Acenaphthylene acenaph  
601 C12H10 biphenyl biphenyl  
602 C12H10 Heptalene heptalene  
603 C6H12O6 Inositol inositol  
604 C6F6 hexafluorobenzene c6f6  
605 C13H10 Fluorene fluorene  
606 C14H10 Anthracene anth  
607 C14H10 Phenanthrene phenanthrene  
608 C14H14 Bibenzyl bibenzyl  
609 C12H10N2 azobenzene azobenzene  
610 C6H5COC6H5 benzophenone benzophenone  
611 C18H12 Tetracene tetracene  
612 C19H16 Triphenylmethane tpm  
613 C24H12 Coronene coronene  
614 C60 Buckminsterfullerene c60