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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 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 H2 Hydrogen diatomic 1ΣgD∞h
4 H2- hydrogen diatomic anion 2Σu+D∞h
5 H2+ Hydrogen cation 2Σg+D∞h
6 H3+ hydrogen trimer cation 1A1'D3h
7 He Helium atom 1SKh
8 He Helium atom   
9 He- Helium atom anion 2SKh
10 He+ Helium atom cation 2SKh
11 HeH+ Helium hydride cation 1ΣC∞v
12 He2+ helium diatomic cation 2ΣuD∞h
13 Li Lithium atom 2SKh
14 Li- Lithium atom anion 1SKh
15 Li+ Lithium atom cation 1SKh
16 Na Sodium atom 2SKh
17 Na- Sodium atom anion 1SKh
18 Na+ Sodium atom cation 1SKh
19 K Potassium atom 2SKh
20 K- Potassium atom anion 1SKh
21 K+ Potassium atom cation 1SKh
22 Cu Copper atom 2SKh
23 Cu- Copper atom anion 1SKh
24 Cu+ Copper atom cation 1SKh
25 LiH Lithium Hydride 1ΣC∞v
26 LiH- lithium hydride anion 2ΣC∞v
27 LiH+ lithium hydride cation 2ΣC∞v
28 NaH sodium hydride 1ΣC∞v
29 NaH- sodium hydride anion 2ΣC∞v
30 NaH+ sodium hydride cation 2ΣC∞v
31 KH Potassium hydride 1ΣC∞v
32 KH+ Potassium hydrogen cation 2ΣC∞v
33 CuH Copper monohydride 1ΣC∞v
34 Be Beryllium atom 1SKh
35 Be- Beryllium atom anion 2PKh
36 Be+ Beryllium atom cation 2SKh
37 Mg Magnesium atom 1SKh
38 Mg- Magnesium atom anion 2PKh
39 Mg+ Magnesium atom cation 2SKh
40 Ca- Calcium atom anion 2DKh
41 Ca+ Calcium atom cation 2SKh
42 Zn Zinc atom 1SKh
43 BeH beryllium monohydride 2ΣC∞v
44 BeH- berylium monohydride anion 1ΣC∞v
45 BeH+ beryllium monohydride cation 1ΣC∞v
46 MgH magnesium monohydride 2ΣC∞v
47 MgH- magnesium monohydride anion 1ΣC∞v
48 MgH+ magnesium monohydride cation 1ΣC∞v
49 CaH Calcium monohydride 2ΣC∞v
50 CaH+ Calcium monohydride cation 2ΣC∞v
51 TiH Titanium monohydride 4ΦC∞v
52 ZnH Zinc monohydride 2ΣC∞v
53 ZnH+ Zinc, protonated   
54 BeH2 beryllium dihydride 1ΣgD∞h
55 BeH2+ Beryllium dihydride cation 2ΣC∞v
56 BeH2+ Beryllium dihydride cation 2ΣuD∞h
57 BeH2+ Beryllium dihydride cation   
58 MgH2 magnesium dihydride 1ΣgD∞h
59 CaH2 Calcium Hydride 1ΣgD∞h
60 ZnH2 Zinc hydride 1ΣgD∞h
61 B Boron atom 2PKh
62 B Boron atom 4PKh
63 B- Boron atom anion 3PKh
64 B+ Boron atom cation 1SKh
65 Al Aluminum atom 2PKh
66 Al- Aluminum atom anion 3PKh
67 Al+ Aluminum atom cation 1SKh
68 Sc Scandium atom 2DKh
69 Sc+ Scandium cation 3DKh
70 Ga Gallium atom 2P 
71 Ga- Gallium atom anion 3POh
72 Ga+ Gallium atom cation 1S 
73 BH Boron monohydride 1ΣC∞v
74 BH Boron monohydride 3ΠC∞v
75 BH- boron monohydride anion 2ΠC∞v
76 BH- boron monohydride anion 4ΣC∞v
77 BH+ boron monohydride cation 2ΣC∞v
78 AlH- aluminum monohydride anion 2ΠC∞v
79 AlH+ aluminum monohydride cation 2ΣC∞v
80 ScH Scandium monohydride 1ΣC∞v
81 ScH+ Scandium monohydride cation 2ΣC∞v
82 GaH Gallium monohydride 1ΣC∞v
83 GaH+ Gallium monohydride cation 2ΣC∞v
84 BH2- boron dihydride anion 3B1C2v
85 BH2- boron dihydride anion 1A1C2v
86 BH2+ Boron dihydride cation 1ΣgD∞h
87 AlH2- aluminum dihydride anion 1A1C2v
88 AlH2+ aluminum dihydride cation 1ΣgD∞h
89 BH3 boron trihydride 1A1'D3h
90 BH3- boron trihydride anion 2A2"D3h
91 BH3+ boron trihydride cation 2E'D3h
92 BH3+ boron trihydride cation 2B2C2v
93 BH3+ boron trihydride cation  C2v
94 AlH3 aluminum trihydride 1A1'D3h
95 AlH3- aluminum trihydride anion 2A2"D3h
96 AlH3- aluminum trihydride anion  C3v
97 AlH3+ aluminum trihydride cation 2ED3h
98 AlH3+ aluminum trihydride cation 2A1C2v
99 ScH3 Scandium trihydride 1A1'D3h
100 ScH3 Scandium trihydride 1A1C3v
101 GaH3 Gallium trihydride 1A1'D3h
102 BH4 borohydride 2B2C2v
103 BH4- borohydride anion 1A1Td
104 AlH4- Aluminum tetrahydride anion 1A1Td
105 C Carbon atom 3P0Kh
106 C Carbon atom 3P1Kh
107 C- Carbon atom anion 4SKh
108 C- Carbon atom anion 2DKh
109 C+ Carbon atom cation 2PKh
110 Si Silicon atom 3PKh
111 Si Silicon atom 1SKh
112 Si- Silicon atom anion 4SKh
113 Si+ Silicon atom cation 2PKh
114 Ti Titanium atom 3FKh
115 Ge Germanium atom 3PKh
116 Ge- Germanium anion 4SKh
117 Ge+ Germanium cation 2PKh
118 CH Methylidyne 2Π1/2C∞v
119 CH Methylidyne 4Σ-C∞v
120 CH- methylidyne anion 3ΣC∞v
121 CH+ Methylidyne cation 1ΣC∞v
122 SiH Silylidyne 2ΠC∞v
123 SiH- silicon monohydride anion 3ΣC∞v
124 SiH+ silicon monohydride cation 1ΣC∞v
125 GeH germylidene 2ΠC∞v
126 GeH+ Germaniun monohyrdide cation 1ΣC∞v
127 CH2 Methylene 3B1C2v
128 CH2 Methylene 3ΣGD∞h
129 CH2 Methylene 1A1C2v
130 CH2- methylene anion 2B1C2v
131 CH2+ methylene cation 2A1C2v
132 CH2+ methylene cation 2ΠD∞h
133 SiH2 silicon dihydride 3B1C2v
134 SiH2- silicon dihydride anion 2B1C2v
135 SiH2+ silicon dihydride cation 2A1C2v
136 GeH2 germylene 1A1C2v
137 GeH2- germylene anion 2B1C2v
138 CH3 Methyl radical 2A1D3h
139 CH3- methyl anion 1A1C3v
140 CH3+ methyl cation 1A1'D3h
141 SiH3 Silyl radical 2A1C3v
142 SiH3- Silyl anion 1A1C3v
143 SiH3+ Silyl cation 1A1'D3h
144 GeH3 Germyl radical 2A1C3v
145 GeH3+ germyl cation 1A1'D3h
146 CD4 methane-d4 1A1Td
147 CH2D2 methane-d2 1A1C2v
148 CH3D methane-d 1A1C3v
149 CH4 Methane 1A1Td
150 CH4- Methane anion 2A1Td
151 CH4- Methane anion 2A1C3v
152 CH4+ Methane cation 2B1C2v
153 CH4+ Methane cation 2T2Td
154 CH4+ Methane cation 2B2D2d
155 CHD3 methane-d3 1A1C3v
156 SiH2D2 silane-d2   
157 SiH4 Silane 1A1Td
158 GeH4 Germane 1A1Td
159 SiH5+ Silane, protonated   
160 N Nitrogen atom 4SKh
161 N Nitrogen atom 2DKh
162 N- Nitrogen atom anion 3SKh
163 N+ Nitrogen atom cation 3PKh
164 P Phosphorus atom 4SKh
165 P- Phosphorus atom anion 3PKh
166 P+ Phosphorus atom cation 3PKh
167 V Vanadium atom 4FKh
168 V+ Vanadium atom cation 5DKh
169 As Arsenic atomic 4SKh
170 As- Arsenic anion 3PKh
171 As+ Arsenic cation 3PKh
172 NH Imidogen 1Σ+C∞v
173 NH- Imidogen anion 2ΠC∞v
174 NH+ imidogen cation 2ΠC∞v
175 PH phosphorus monohydride 3Σ-C∞v
176 PH phosphorus monohydride 1ΔC∞v
177 PH- phosphorus monohydride anion 2ΠC∞v
178 PH+ phosphorus monohydride cation 2ΠC∞v
179 AsH Arsenic monohydride 3ΣC∞v
180 AsH Arsenic monohydride 1ΣC∞v
181 AsH+ Arsenic monohydride cation 2ΠC∞v
182 NH2 Amino radical 2B1C2v
183 NH2- amino anion 1A1C2v
184 NH2+ Amino cation 3B1C2v
185 NH2+ Amino cation 1A1C2v
186 PH2- Phosphino anion 1A1C2v
187 PH2+ Phosphino cation 1A1C2v
188 AsH2 Arsenic dihydride 2A1C2v
189 AsH2+ Arsenic dihydride cation 1A1C2v
190 NH3 Ammonia 1A1C3v
191 NH3- Ammonia anion 2A1C3v
192 NH3+ ammonia cation 2A2"D3h
193 PH3 Phosphine 1A1C3v
194 PH3+ Phosphine cation 2A1C3v
195 AsH3 Arsine 1A1C3v
196 AsH3+ Arsine cation 2A1C3v
197 AsH4+ Arsonium   
198 NH4 Ammonium radical   
199 NH4+ ammonium cation 1A1Td
200 PH4 Phosphoranyl radical   
201 PH4+ phosphonium cation   
202 O Oxygen atom 3SKh
203 O- Oxygen atom anion 2PKh
204 O+ Oxygen atom cation 4SKh
205 S Sulfur atom 3PKh
206 S Sulfur atom   
207 S- Sulfur atom anion 2PKh
208 S+ Sulfur atom cation 4SKh
209 Se Selenium atom 3PKh
210 Se- Selenium atom anion 2PKh
211 Se+ Selenium atom cation 4SKh
212 OH Hydroxyl radical 2ΠC∞v
213 OH- hydroxide anion 1ΣC∞v
214 OH+ hydoxyl cation 3ΣC∞v
215 OH+ hydoxyl cation 1ΣC∞v
216 HS Mercapto radical 2ΠC∞v
217 HS- mercapto anion 1ΣC∞v
218 HS+ sulfur monohydride cation 3ΣC∞v
219 CrH Chromium hydride 6ΣC∞v
220 CrH+ Chromium hydride cation 5ΣC∞v
221 HSe Selenium monohydride 2ΠC∞v
222 HSe- selenium monohydride anion 1ΣC∞v
223 HSe+ selenium monohydride cation 3ΣC∞v
224 HSe+ selenium monohydride cation 1ΣC∞v
225 H2O Water 1A1C2v
226 H2O- water anion 2A1C2v
227 H2O- water anion 2A'Cs
228 H2O+ water cation 2B1C2v
229 HDO Water-d1 1A1C2v
230 H2S Hydrogen sulfide 1A1C2v
231 H2S- Hydrogen sulfide anion 2A'Cs
232 H2S+ Hydrogen sulfide cation 2B1C2v
233 H2Se Hydrogen selenide 1A1C2v
234 H2Se+ Hydrogen selenide cation 2B1C2v
235 H3O+ hydronium cation 1A1C3v
236 H3S+ Sulfonium cation 1A1C3v
237 H3Se+ Hydrogen Selenide, protonated 1A1C3v
238 F Fluorine atom 2PKh
239 F- Fluorine atom anion 1SKh
240 F+ Fluorine atom cation 3SKh
241 F+ Fluorine atom cation 1DKh
242 Cl Chlorine atom 2PKh
243 Cl- Chlorine atom anion 1SKh
244 Cl+ Chlorine atom cation 3PKh
245 Cl+ Chlorine atom cation 1DKh
246 Br Bromine atom 2PKh
247 Br- Bromine atom anion 1SKh
248 Br+ Bromine atom cation 3PKh
249 DF Hydrofluoric acid-d 1ΣC∞v
250 HF Hydrogen fluoride 1ΣC∞v
251 HF- hydrogen fluoride anion 2ΣC∞v
252 HF+ hydrogen fluoride cation 2ΠC∞v
253 HCl Hydrogen chloride 1ΣC∞v
254 HCl- hydrogen chloride anion 2ΣC∞v
255 HCl+ hydrogen chloride cation 2ΠC∞v
256 HBr hydrogen bromide 1ΣC∞v
257 HBr- hydrogen bromide anion 2ΣC∞v
258 HBr+ hydrogen bromide cation 2ΠC∞v
259 H2F+ dihydrogen fluoride cation 1A1C2v
260 H2Cl+ dihydrogen monochloride cation 1A1C2v
261 H2Br+ protonated hydrogen bromide 2A1C2v
262 Ne Neon atom 1SKh
263 Ne Neon atom   
264 Ne- Neon atom anion 2SKh
265 Ne+ Neon atom cation 2PKh
266 Ar Argon atom 1SKh
267 Ar- Argon atom anion 2SKh
268 Ar+ Argon atom cation 2PKh
269 Kr Krypton atom 1SKh
270 Kr+ Krypton cation 2PKh
271 HeLi+ Helium Lithium cation   
272 NeH+ neon hydrogen cation 1ΣC∞v
273 ArH+ Argon hydride cation 1ΣC∞v
274 KrH+ Protonated Krypton 1ΣC∞v
275 H2Ar H2 Ar dimer 1ΣC∞v
276 Li2 Lithium diatomic 1ΣgD∞v
277 Li2- lithium diatomic anion 2ΣuD∞h
278 NaLi lithium sodium 1ΣC∞v
279 NaLi+ lithium sodium cation 2ΣC∞v
280 LiK Lithium Potassium 1ΣC∞v
281 Na2 Sodium diatomic 1ΣgD∞h
282 Na2- sodium diatomic anion 2ΣuD∞h
283 Na2+ sodium diatomic cation 2ΣgD∞h
284 NaK Sodium Potassium 1ΣC∞v
285 NaK+ Sodium Potassium diatomic cation 1
286 K2 Potassium diatomic 1ΣgD∞h
287 LiBe Lithium Beryllium 2ΣC∞v
288 LiMg Lithium magnesium 2ΣC∞v
289 NaBe Sodium Beryllium 2ΣC∞v
290 NaMg Sodium Magnesium 2ΣC∞v
291 Be2 Beryllium diatomic 1ΣgD∞h
292 Be2 Beryllium diatomic 3ΠgD∞h
293 Be2- Beryllium diatomic anion 2ΠuD∞h
294 Be2+ Beryllium diatomic cation 2ΣuD∞h
295 BeMg Beryllium Magnesium 1ΣC∞v
296 Mg2 Magnesium diatomic 1ΣgD∞h
297 Mg2- magnesium diatomic anion 2ΠUD∞h
298 Mg2+ magnesium diatomic cation 2ΣuD∞h
299 Ca2 Calcium diatomic 1ΣGD∞h
300 LiB Lithium boride 3ΠC∞v
301 LiAl Lithium Aluminum   
302 NaAl Sodium aluminum 1ΣC∞v
303 BeB Beryllium monoboride 2ΠC∞v
304 B2 Boron diatomic 3ΣgD∞h
305 B2 Boron diatomic 1ΣgD∞h
306 B2 Boron diatomic 5ΣuD∞h
307 B2- Boron diatomic anion 4ΣgD∞h
308 B2+ Boron diatomic cation 2ΠD∞h
309 BAl Boron Aluminum 3ΣC∞v
310 Al2 Aluminum diatomic 1ΣgD∞h
311 Al2- aluminum diatomic anion 4ΣgD∞h
312 Al2+ aluminum diatomic cation 2ΣgD∞h
313 BGa Boron Gallium 3ΣC∞v
314 AlGa Aluminum Gallium 3ΣC∞v
315 AlGa Aluminum Gallium 1ΣC∞v
316 Ga2 Gallium diatomic 3Piu 
317 HBBH Diborane(2) 3ΣGD∞h
318 LiBH4 Lithium borohydride 1A1C3v
319 B2H4 Diborane(4) D2d 1A1D2d
320 HBHHBH Diborane(4) C2V 1A1C2v
321 B2H6 Diborane 1AgD2h
322 B2H6+ Diborane cation   
323 Al2H6 dialane 1AGD2h
324 Ga2H6 digallane 1AGD2h
325 LiC Lithium Carbide 4ΣC∞v
326 BeC Beryllium Carbide 3Σ-C∞v
327 BeC Beryllium Carbide   
328 CaC Calcium monocarbide   
329 BC boron monocarbide 4Σ-C∞v
330 BC boron monocarbide 2ΠC∞v
331 BC- boron monocarbide anion 3ΠuC∞v
332 BC- boron monocarbide anion 1Σg+C∞v
333 BC+ boron monocarbide cation 1ΣC∞v
334 AlC Aluminum carbide 4ΣC∞v
335 BSi Boron silicide 4ΣC∞v
336 BSi Boron silicide 2ΣC∞v
337 C2 Carbon diatomic 1Σg+D∞h
338 C2 Carbon diatomic 3ΠuD∞h
339 C2- carbon diatomic anion 2ΣgD∞h
340 C2+ carbon diatomic cation 4ΣgD∞h
341 C2+ carbon diatomic cation 2ΠD∞h
342 SiC silicon monocarbide 3ΣC∞v
343 SiC silicon monocarbide 1ΣC∞v
344 SiC- silicon monocarbide anion 2ΣgC∞v
345 Si2 Silicon diatomic 3ΣgD∞h
346 Si2 Silicon diatomic 1ΣgD∞h
347 Si2- silcon diatomic anion 2ΣgD∞h
348 Si2+ silcon diatomic cation 2ΠD∞h
349 GeC Germanium monocarbide 1ΣC∞v
350 GeC Germanium monocarbide   
351 SiGe Silicon Germanium   
352 Ge2 Germanium diatomic 3ΣgD∞h
353 C2H Ethynyl radical 2ΣC∞v
354 C2H- Ethynyl anion 1ΣC∞v
355 C2H+ Ethynyl cation 3ΠC∞v
356 C2H+ Ethynyl cation 1ΣC∞v
357 ZnCH2 Zinc methylene 3B1C2v
358 ZnCH2 Zinc methylene 1A1C2v
359 ZnCH2 Zinc methylene 1A'Cs
360 C2H2 Acetylene 1ΣgD∞h
361 C2H2+ acetylene cation 2ΠuD∞h
362 C2H2+ acetylene cation   
363 CCH2 vinylidene 1A1C2v
364 CCH2 vinylidene 3B2C2v
365 H2CC- vinylidene anion   
366 HCCH- acetylene anion   
367 HCCH- acetylene anion   
368 Si2H2 disilyne   
369 Si2H2 disilyne   
370 Si2H2 disilyne   
371 Si2H2 disilyne   
372 CH3Li methyl lithium 1A1C3v
373 CuCH3 monomethyl copper 1A1C3v
374 ZnCH3 Zinc monomethyl 2A1C3v
375 CH2BH methyleneborane 1A1C2v
376 C2H3 vinyl 2A'Cs
377 C2H3- vinyl anion 1A'Cs
378 C2H3+ vinyl cation 1A1C2V bridging H
379 C2H3+ vinyl cation 1A1C2V HCCH2
380 C2H4 Ethylene 1AgD2h
381 C2H4- Ethylene anion 2B2gD2h
382 C2H4- Ethylene anion 2AgC2h
383 C2H4+ Ethylene cation 2B3uD2h
384 C2H4+ Ethylene cation 2B3D2
385 CH3CH methylmethylene 3A"Cs
386 CH2SiH2 silaethylene 1A1C2v
387 Si2H4 Disilene   
388 Si2H4 Disilene   
389 Si2H4 Disilene   
390 CH3BH2 methylborane 1A'Cs
391 C2H5 Ethyl radical 2A'Cs
392 C2H5- Ethyl anion 1A'Cs
393 C2H5+ Ethyl cation 1A1C2v
394 C2H6 Ethane 1A1gD3d
395 C2H6 Ethane 1A1'D3h
396 C2H6+ ethane cation 2BgC2h
397 C2H6+ ethane cation 2AgCi
398 Si2H6 disilane 1EuD3d
399 GeH3CH3 methyl germane 1A1C3v
400 C2H7+ Ethane, protonated 1AC2
401 LiN Lithium Nitride 3ΣC∞v
402 LiN Lithium Nitride 1ΣC∞v
403 LiN+ Lithium Nitride cation 4ΣC∞v
404 LiP Lithium monophosphide   
405 LiP Lithium monophosphide   
406 BeN Beryllium mononitride 4ΣC∞v
407 BeN Beryllium mononitride 2ΠC∞v
408 BeN- Beryllium mononitride anion 1ΣC∞v
409 BeN+ Beryllium mononitride cation 3ΣC∞v
410 BeN+ Beryllium mononitride cation 1ΣC∞v
411 MgN Magnesium Nitride   
412 MgN Magnesium Nitride   
413 BN- boron nitride anion 2ΣC∞v
414 AlN- aluminum mononitride anion 2ΣC∞v
415 AlN+ aluminum mononitride cation 2ΠC∞v
416 BP Boron monophosphide 3ΠC∞v
417 BP Boron monophosphide 1ΣC∞v
418 AlP Aluminum monophosphide 3ΣC∞v
419 AlP Aluminum monophosphide 3ΠC∞v
420 AlP Aluminum monophosphide 1ΣC∞v
421 GaN Gallium mononitride 3ΠC∞v
422 GaN Gallium mononitride 1ΣC∞v
423 GaP Gallium monophosphide 3ΣC∞v
424 GaP Gallium monophosphide 1ΣC∞v
425 GaAs Gallium arsenide 3Π 
426 GaAs Gallium arsenide 1Σ 
427 BN boron nitride 3ΠC∞v
428 BN boron nitride 1ΣC∞v
429 BN+ boron nitride cation 2ΠC∞v
430 AlN Aluminum nitride 3ΠiC∞v
431 CN Cyano radical 2ΣC∞v
432 CN- cyanide anion 1ΣC∞v
433 CN+ Cyano cation 1ΣC∞v
434 CP- carbon monophosphide anion 1ΣC∞v
435 CP+ carbon monophosphide cation 1ΣC∞v
436 SiN- silicon mononitride anion 1ΣC∞v
437 SiN+ silicon mononitride cation 3ΠC∞v
438 SiP Silicon monophosphide 2ΠC∞v
439 SiP- Silicon monophosphide anion 1ΣC∞v
440 SiP+ Silicon monophosphide cation 3ΣC∞v
441 SiP+ Silicon monophosphide cation 1ΣC∞v
442 N2 Nitrogen diatomic 1ΣgD∞h
443 N2 Nitrogen diatomic   
444 N2- nitrogen diatomic anion 2ΠgD∞h
445 N2+ diatomic nitrogen cation 2ΣgD∞h
446 PN Phosphorus mononitride 1ΣC∞v
447 PN- phosphorus nitride anion 2ΠC∞v
448 PN+ phosphorus nitride cation 2ΠC∞v
449 P2 Phosphorus diatomic 1ΣgD∞h
450 P2- phosphorus diatomic anion 2ΠgD∞h
451 P2+ phosphorus diatomic cation 2ΠUD∞h
452 AsN Arsenic mononitride 1ΣC∞v
453 AsP Arsenic monophosphide 1ΣC∞v
454 As2 Arsenic diatomic 1ΣgD∞h
455 HNB hydrogen nitrogen boron 2ΣC∞v
456 HNC hydrogen isocyanide 1ΣC∞v
457 HCN Hydrogen cyanide 1ΣC∞v
458 HCN- Hydrogen cyanide anion 2A'Cs
459 HCN+ hydrogen cyanide cation 2ΠC∞v
460 HNC+ hydrogen isocyanide cation   
461 HCP+ Phosphaethyne cation   
462 NNH Dinitrogen monohydride 2A'Cs
463 NNH+ Dinitrogen monohydride cation 1ΣC∞v
464 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
465 LiNH2 lithium amide   
466 HBNH Boranimine 1ΣC∞v
467 CNH2 Aminomethylidyne radical 2B2C2v
468 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
469 H2CN Dihydrogen cyanide radical 2B2C2v
470 H2CN+ hydrocyanonium cation 1A1C2v
471 HCNH methyleneazane 2A'CS cis
472 HCNH methyleneazane 2A'CS trans
473 HCNH+ N-protonated HCN 1ΣC∞v
474 H2NN Isodiazene   
475 N2H2 (E)-diazene 1AgC2h
476 N2H2 (Z)-Diazene 1A1C2v
477 N2H2+ trans-diazene cation 2AGC2h
478 CH2NH Methanimine 1A'Cs
479 CH2NH+ Methanimine cation   
480 CHNH2 aminomethylene   
481 CHNH2+ Aminocarbene cation   
482 CH2PH Phosphaethene 1A'Cs
483 BH2NH2 Boranamine   
484 CH2NH2+ methyleneamine cation 1A1C2v
485 N2H4 Hydrazine 1AC2
486 N2H4+ hydrazine cation 2AGC2h
487 CH3NH2 methyl amine 1A'Cs
488 CH3NH2+ methyl amine cation 2A'Cs
489 SiH3NH2 Silane, amino   
490 N2H5+ protonated hydrazine 1A'Cs
491 BH3PH3 borane phosphine   
492 BH3NH3 borane ammonia 1A1C3v
493 CH3NH3 methyl ammonium radical 2A1C3v
494 CH3NH3+ protonated methylamine 1A1C3v
495 CH3PH3+ methyl phosphine, protonated 1A1C3v
496 NH3NH3 Ammonia Dimer 1AgC2h
497 NH3NH3 Ammonia Dimer 1A'Cs
498 N2H7+ ammonia ammonium dimer   
499 LiO lithium oxide 2ΣC∞v
500 LiO- lithium oxide anion 1ΣC∞v
501 LiO- lithium oxide anion 3ΣC∞v
502 LiO+ lithium oxide cation 3ΣC∞v
503 LiO+ lithium oxide cation 1ΣC∞v
504 LiS Lithium monosulfide 2ΠC∞v
505 LiS+ Lithium sulfide cation 3ΣC∞v
506 NaO sodium monoxide 2ΣC∞v
507 NaO+ sodium oxide cation 3ΣC∞v
508 KO Potassium monoxide 2ΣC∞v
509 KO+ Potassium monoxide cation 3ΣC∞v
510 NaS Sodium sulfide 2ΠC∞v
511 CuO Copper Monoxide 2ΠC∞v
512 LiSe Lithium monoselenide   
513 BeO beryllium oxide 1ΣC∞v
514 BeO- Beryllium monoxide anion 2ΣC∞v
515 BeO+ Beryllium monoxide cation 2ΠC∞v
516 MgO- magnesium oxide anion 2ΣC∞v
517 MgO+ magnesium oxide cation 2ΠC∞v
518 CaO Calcium monoxide 1ΣC∞v
519 MgS- magnesium sulfide anion 2ΣC∞v
520 MgS+ magnesium sulfide cation 2ΠC∞v
521 CaS Calcium sulfide 1ΣC∞v
522 ZnO zinc monoxide 1ΣC∞v
523 ZnS Zinc sulfide 1Σ+C∞v
524 BeS- Beryllium monosulfide anion 2ΣC∞v
525 BeS+ Beryllium monosulfide cation 2ΠC∞v
526 BO boron monoxide 2ΣC∞v
527 BO- boron monoxide anion 1ΣC∞v
528 AlO- Aluminum monoxide anion 1ΣC∞v
529 AlO+ aluminum monoxide cation 1ΣC∞v
530 BS- boron monosulfide anion 1ΣC∞v
531 BS+ boron monosulfide cation 1ΣC∞v
532 AlS- aluminum monosulfide anion 1ΣC∞v
533 AlS+ aluminum monosulfide cation 1ΣC∞v
534 ScO Scandium monoxide 2ΣC∞v
535 GaO Gallium monoxide 2ΣC∞v
536 GaS Gallium monosulfide   
537 BO+ boron monoxide cation 1ΣC∞v
538 CO Carbon monoxide 1ΣC∞v
539 CO Carbon monoxide 3ΠC∞v
540 CO- carbon monoxide anion 2ΠC∞v
541 CO+ carbon monoxide cation 2ΣC∞v
542 CS carbon monosulfide 1ΣC∞v
543 CS- carbon monosulfide anion 2ΠC∞v
544 SiO Silicon monoxide 1ΣC∞v
545 SiO- silicon monoxide anion 2ΠC∞v
546 SiO+ silicon monoxide cation 2ΣC∞v
547 SiS silicon monosulfide 1ΣC∞v
548 SiS- silicon monosulfide anion 2ΠC∞v
549 SiS+ silicon monosulfide cation 2ΣC∞v
550 TiO Titanium monoxide 3ΔC∞v
551 CSe Carbon monoselenide 1ΣC∞v
552 CSe- Carbon monoselenide anion 2ΠC∞v
553 GeO Germanium monoxide 1ΣC∞v
554 GeO+ Germanium monoxide cation 2ΣC∞v
555 GeS Germanium monosulfide 1ΣC∞v
556 SiSe Silicon Monoselenide   
557 SiSe+ Silicon Monoselenide cation   
558 GeSe Germanium monoselenide   
559 NO Nitric oxide 2ΠC∞v
560 NO- nitric oxide anion 3ΣC∞v
561 NO- nitric oxide anion 1ΔC∞v
562 NO+ nitric oxide cation 1ΣC∞v
563 NS- nitrogen sulfide anion 3ΣC∞v
564 NS- nitrogen sulfide anion 1ΣC∞v
565 NS+ nitrogen sulfide cation 1ΣC∞v
566 PO Phosphorus monoxide 2ΠC∞v
567 PO- phosphorus monoxide anion 3ΣC∞v
568 PO+ phosphorus monoxide cation 1ΣC∞v
569 PS phosphorus sulfide 2ΣC∞v
570 PS- phosphorus monosulfide anion 3ΣC∞v
571 PS- phosphorus monosulfide anion 1ΣC∞v
572 PS+ phosphorus monosulfide cation 1ΣC∞v
573 VO Vanadium monoxide 4Σ- 
574 AsO Arsenic monoxide 2ΠC∞v
575 NSe Nitrogen monoselenide 2ΠC∞v
576 AsS Arsenic monosulfide 2ΠC∞v
577 PSe Phosphorus monoselenide 2ΠC∞v
578 AsSe Arsenic monoselenide 2ΠC∞v
579 O2 Oxygen diatomic 3ΣgD∞h
580 O2 Oxygen diatomic 1ΔgD∞h
581 O2- oxygen diatomic anion 2ΠD∞h
582 O2-- dioxygen dianion   
583 O2+ diatomic oxygen cation 2ΠgD∞h
584 SO Sulfur monoxide 3ΣC∞v
585 SO Sulfur monoxide 1ΣC∞v
586 SO- sulfur monoxide anion 2ΠC∞v
587 SO+ sulfur monoxide cation 2ΠC∞v
588 S2 Sulfur diatomic 3ΣgD∞h
589 S2 Sulfur diatomic 1ΣD∞h
590 S2- sulfur diatomic anion 2ΠD∞h
591 S2+ sulfur diatomic cation 2ΠD∞h
592 SeO Selenium monoxide 3ΣC∞v
593 SeO Selenium monoxide 1?C∞v
594 SeO- selenium monoxide anion 2ΠC∞v
595 SeO+ selenium monoxide cation 2ΠC∞v
596 SeS Selenium monosulfide 3ΣC∞v
597 SeS- selenium monosulfide anion 2ΠC∞v
598 SeS+ selenium monosulfide cation 2ΠC∞v
599 Se2 Selenium diatomic 3ΣgD∞h
600 Se2 Selenium diatomic 1Σg+D∞h
601 Se2- selenium diatomic anion 2ΠD∞h
602 Se2+ selenium diatomic cation 2ΠgD∞h
603 LiOH lithium hydroxide 1ΣC∞v
604 KOH Potassium hydroxide 1ΣC∞v
605 BeOH beryllium monohydroxide 2A'Cs
606 BeOH beryllium monohydroxide 2ΣC∞v
607 HBO Boron hydride oxide 1ΣC∞v
608 HBS hydrogen boron sulfide 1ΣC∞v
609 COH Hydroxymethylidyne   
610 COH+ Carbon Monoxide, protonated 1ΣC∞v
611 HCO Formyl radical 2A'Cs
612 HCO- formyl anion 1A'Cs
613 HCO+ Formyl cation 1ΣC∞v
614 HCS Thioformyl radical 2A'Cs
615 HCS- Thioformyl anion 1A'Cs
616 HCS+ Thioformyl cation 1ΣC∞v
617 HNO Nitrosyl hydride 1A'Cs
618 HNO- Nitrosyl hydride anion 2A"Cs
619 HNO+ Nitrosyl hydride cation 2A'Cs
620 NOH Hydroxyimidogen 3A"Cs
621 NOH+ O-protonated nitric oxide 2A'Cs
622 HNS Sulfur imide 1A'Cs
623 HNS- Sulfur imide anion 2ACs
624 HO2 Hydroperoxy radical 2A"Cs
625 HO2- Hydroperoxy anion 1A'Cs
626 HO2+ Hydroperoxy cation 3A"Cs
627 HO2+ Hydroperoxy cation 1A'Cs
628 HSO+ Sulfur Monoxide, S-protonated   
629 SOH Sulfur Hydroxide   
630 SOH+ Sulfur Monoxide, protonated   
631 HS2 Thiosulfeno radical 2A"Cs
632 H2CO Formaldehyde 1A1C2v
633 H2CO- formaldehyde anion 2A'Cs
634 H2CO- formaldehyde anion   
635 H2CO+ formaldehyde cation 2B2C2v
636 HOCH hydroxycarbene 1A'CS trans
637 HOCH hydroxycarbene 1A'CS cis
638 H2CS Thioformaldehyde 1A1C2v
639 H2CS- thioformaldehyde anion   
640 H2CS- thioformaldehyde anion   
641 H2CS+ thioformaldehyde cation 2B2C2v
642 H2CSe Selenoformaldehyde   
643 H2NO nitroxide 2B1C2v
644 H2NO nitroxide 2A'Cs
645 H2O2 Hydrogen peroxide 1AC2
646 H2O2 Hydrogen peroxide 1AgC2h
647 H2O2+ Hydrogen peroxide cation 2BgC2h
648 H2O2+ Hydrogen peroxide cation 2A1C2v
649 H2OO water oxide   
650 HOSH hydrogen thioperoxide   
651 H2S2 Disulfane 1AC2
652 H2S2+ hydrogen disulfide cation 2BgC2h
653 H2Se2 hydrogen diselenide   
654 CH2OH Hydroxymethyl radical 2AC1
655 CH2OH+ hydroxymethyl cation 1A'Cs
656 CH3O- methoxy anion 1A1C3v
657 CH3O+ Methoxy cation 3A1C3v
658 H2CSH+ Thioformaldehyde, protonated 1A'Cs
659 NH2OH hydroxylamine 1A'Cs
660 NH2OH+ Hydroxylamine cation   
661 NH3O Ammonia Oxide 1A1C3v
662 H2POH Phosphinous acid 1A1'CS trans
663 H2POH Phosphinous acid 1A1'CS cis
664 H3PO Phosphine oxide 1A1C3v
665 NH2SH Thiohydroxylamine   
666 NH2SH Thiohydroxylamine   
667 NH3S sulfidoazane   
668 H3O2+ hydrogen peroxide, protonated 1A'Cs
669 CH3OH Methyl alcohol 1A'Cs
670 CH3OH- Methyl alcohol anion 2A'Cs
671 CH3OH- Methyl alcohol anion 2A'CS eclipsed
672 CH3OH+ Methyl alcohol cation 2A"Cs
673 CH3OH+ Methyl alcohol cation 2AC1
674 CH3SH Methanethiol 1A'Cs
675 CH3SH+ Methanethiol cation 2A"Cs
676 SiH3OH silanol   
677 NH2OH2+ protonated hydroxylamine   
678 NH3OH+ N-protonated hydroxylamine   
679 H2OH2O water dimer 1A'Cs
680 CH3OH2+ Methanol, protonated 1A'Cs
681 CH3SH2+ protonated methylsulfide 1A'Cs
682 H5O2+ Dihydroxonium ion 1AC2
683 LiF lithium fluoride 1ΣC∞v
684 LiCl lithium chloride 1ΣC∞v
685 LiCl- lithium chloride anion 2ΣC∞v
686 LiCl+ lithium chloride cation 2ΠC∞v
687 NaF sodium fluoride 1ΣC∞v
688 NaF- sodium fluoride anion 2ΣC∞v
689 NaF+ sodium fluoride cation 2ΣC∞v
690 KF Potassium Fluoride 1ΣC∞v
691 NaCl Sodium Chloride 1ΣC∞v
692 NaCl- sodium chloride anion 2ΣC∞v
693 NaCl+ sodium chloride cation 2ΠC∞v
694 KCl Potassium Chloride 1ΣC∞v
695 CuF Copper monofluoride 1ΣC∞v
696 LiBr Lithium Bromide 1ΣC∞v
697 LiBr- lithium bromide anion 2ΣC∞v
698 LiBr+ lithium bromide cation 2ΠC∞v
699 CuCl Copper monochloride 1ΣC∞v
700 NaBr- sodium bromide anion 2ΣC∞v
701 NaBr+ sodium bromide cation 2ΠC∞v
702 KBr Potassium Bromide 1ΣC∞v
703 LiF- lithium fluoride anion 2ΣC∞v
704 LiF+ lithium fluoride cation 2ΠC∞v
705 BeF- Beryllium monofluoride anion 1ΣC∞v
706 BeF+ Beryllium monofluoride cation 1ΣC∞v
707 MgF- magnesium fluoride anion 1ΣC∞v
708 MgF+ magnesium fluoride cation 1ΣC∞v
709 MgCl- magnesium monochloride anion 1ΣC∞v
710 MgCl+ magnesium monochloride cation 1ΣC∞v
711 TiCl Titanium Monochloride 4ΣC∞v
712 ZnF Zinc monofluoride 2ΣC∞v
713 ZnCl Zinc monochloride 2ΣC∞v
714 CaBr Calcium monobromide   
715 BeCl- beryllium monochloride anion 1ΣC∞v
716 BeCl+ beryllium monochloride cation 1ΣC∞v
717 BF Boron monofluoride 1ΣC∞v
718 BF- Boron monofluoride anion 2ΠC∞v
719 BF+ Boron monofluoride cation 2ΣC∞v
720 AlF Aluminum monofluoride 1Σ+C∞v
721 AlF- Aluminum monofluoride anion 2ΠC∞v
722 AlF+ Aluminum monofluoride cation 2ΣC∞v
723 BCl- boron monochloride anion 2ΠC∞v
724 BCl+ boron monochloride cation 2ΣC∞v
725 AlCl Aluminum monochloride 1ΣC∞v
726 AlCl- aluminum monochloride anion 2ΠC∞v
727 AlCl+ aluminum monochloride cation 2ΣC∞v
728 ScF Scandium monofluoride 1ΣC∞v
729 BBr Boron monobromide 1ΣC∞v
730 GaF Gallium monofluoride 1ΣC∞v
731 GaF+ Gallium monofluoride cation 2ΣC∞v
732 AlBr Aluminum monobromide   
733 GaCl Gallium monochloride 1ΣGC∞v
734 GaCl+ Gallium monochloride cation 2ΣC∞v
735 GaBr Gallium monobromide   
736 CF Fluoromethylidyne 2ΠC∞v
737 CF- carbon monofluoride anion 3ΣC∞v
738 CF- carbon monofluoride anion 1ΣC∞v
739 CF+ carbon monofluoride cation 1ΣC∞v
740 CCl- carbon monochloride anion 3ΣC∞v
741 CCl+ carbon monochloride cation 1ΣC∞v
742 SiF silicon monofluoride 2ΠC∞v
743 SiF- silicon monofluoride anion 3ΣC∞v
744 SiF+ silicon monofluoride cation 1ΣC∞v
745 SiCl Clorosilylidyne 2ΠC∞v
746 SiCl- silicon monochloride anion 3ΣC∞v
747 SiCl+ silicon monochloride cation 1ΣC∞v
748 CBr Carbon monobromide 2ΠC∞v
749 GeF Germanium monofluoride 2ΠC∞v
750 GeF+ Germanium monofluoride cation 1ΣC∞v
751 GeCl Germanium monochloride 2ΠC∞v
752 GeCl+ Germanium monochloride cation   
753 SiBr Silicon monobromide 2ΠC∞v
754 SiBr+ Silicon monobromide cation   
755 NF nitrogen fluoride 1ΣC∞v
756 NF- nitrogen monofluorine anion 2ΠC∞v
757 NF+ nitrogen monofluoirde cation 2ΠC∞v
758 NCl nitrogen monochloride 3ΣC∞v
759 NCl nitrogen monochloride 1ΣC∞v
760 NCl- nitrogen monochloride anion 2ΠC∞v
761 PF phosphorus monofluoride 1ΔC∞v
762 PF- phosphorus monofluoride anion 2ΠC∞v
763 PF+ phosphorus monofluoride cation 2ΠC∞v
764 PCl phosphorus chloride 1ΣC∞v
765 PCl- phosphorus monochloride anion 2ΠC∞v
766 PCl+ phosphorus monochloride cation 2ΠC∞v
767 AsF Arsenic monofluoride 3ΣC∞v
768 AsF Arsenic monofluoride 1ΔC∞v
769 NBr nitrogen monobromide 3Σ-C∞v
770 AsCl Arsenic monochloride 3ΣC∞v
771 PBr Phosphorus monobromide   
772 FO Oxygen monofluoride 2ΠC∞v
773 FO- flourine oxide anion 1ΣC∞v
774 FO+ fluorine monoxide cation 3ΣC∞v
775 ClO Monochlorine monoxide 2ΠC∞v
776 ClO- chlorine monoxide anion 1ΣC∞v
777 ClO+ chlorine monoxide cation 3ΣC∞v
778 ClO+ chlorine monoxide cation 1ΣC∞v
779 SF Monosulfur monofluoride 2ΠC∞v
780 SF- sulfur monofluoride anion 1ΣC∞v
781 SF+ sulfur monofluoride cation 3ΣC∞v
782 SF+ sulfur monofluoride cation 1ΣC∞v
783 SCl sulfur monochloride 2ΠC∞v
784 SCl- sulfur monochloride anion 1ΣC∞v
785 SCl+ sulfur monochloride cation 3ΣgC∞v
786 SCl+ sulfur monochloride cation 1ΣC∞v
787 BrO Bromine monoxide 2ΠC∞v
788 BrO- Bromine monoxide anion 1ΣC∞v
789 BrO+ Bromine monoxide cation   
790 SeF Selenium monofluoride 2ΠC∞v
791 SBr Sulfur monobromide radical   
792 SBr+ Sulfur monobromide cation   
793 SeCl Selenium monochloride 2ΠC∞v
794 SeBr Selenium monobromide   
795 BrCl Bromine monochloride 1ΣC∞v
796 F2 Fluorine diatomic 1ΣgD∞h
797 F2- flourine diatomic anion 2ΣuD∞h
798 F2+ flourine diatomic cation 2ΠgD∞h
799 ClF Chlorine monofluoride 1Σ+C∞v
800 ClF+ clorine monofluoride cation 2ΠC∞v
801 Cl2 Chlorine diatomic 1ΣgD∞h
802 Cl2- chlorine diatomic anion 2ΣuD∞h
803 Cl2+ chlorine diatomic cation 2ΠgD∞h
804 BrF Bromine monofluoride 1ΣC∞v
805 BrF- bromine fluoride anion 2ΣC∞v
806 BrF+ bromine fluoride cation 2ΠC∞v
807 BrCl- bromine chloride anion 2ΣC∞v
808 Br2 Bromine diatomic 1ΣgD∞h
809 Br2- bromine diatomic anion 2ΣuD∞h
810 Br2+ bromine diatomic cation 2ΠgD∞h
811 HCF Fluoromethylene 1A'Cs
812 HCF Fluoromethylene 3A"Cs
813 HCCl Chloromethylene 1A'Cs
814 HCCl Chloromethylene 3A"Cs
815 HSiF fluorosilylene   
816 HSiCl Chlorosilylene   
817 HSiBr monobromosilylene   
818 CHBr bromomethylene 1A'Cs
819 CHBr bromomethylene 3A"Cs
820 HOF Hypofluorous acid 1A'Cs
821 HOCl hypochlorous acid 1A'Cs
822 HOCl+ hypochlorous acid cation   
823 HOBr Hypobromous acid 1A'Cs
824 HOBr+ Hypobromous acid cation 2A"Cs
825 F2H+ Fluorine, protonated 1A'Cs
826 FHF- Hydrogen difluoride anion 1ΣgD∞h
827 ClFH+ Chlorine fluoride, F-protonated   
828 FClH+ Chlorine fluoride, Cl-protonated   
829 Cl2H+ Chlorine, protonated 1A'Cs
830 CH2Br bromomethyl radical 2A'Cs
831 CH2Br bromomethyl radical   
832 CH2F fluoromethyl radical 2ACs
833 CH2F+ fluoromethyl cation   
834 CH2Cl+ chloromethyl cation   
835 CH2Cl chloromethyl radical 2A'Cs
836 CH2Cl chloromethyl radical 2B1C2v
837 NH2F monofluoroamine 1A'Cs
838 NH2Cl chloramine 1A'Cs
839 CH3F+ methyl fluoride cation   
840 CD3F methylfluoride-d3 1A1C3v
841 CH3F Methyl fluoride 1A1C3v
842 CD3Cl methyl chloride d3 1A1C3v
843 CH3Cl Methyl chloride 1A1C3v
844 SiH3F monofluorosilane 1A1C3v
845 SiH3Cl chlorosilane 1A1C1
846 CH3Br methyl bromide 1A1C3v
847 GeH3F monofluorogermane   
848 GeH3Cl monochlorogermane   
849 SiH3Br bromosilane 1A1C3v
850 NH3Cl+ protonated monochloroammonia   
851 CH3ClH+ methyl chloride, protonated   
852 NH4Cl Ammonium chloride   
853 LiNe+ Lithium Neon cation   
854 Ne2+ Neon diatomic cation 2ΣuD∞h
855 Ar2 Argon diatomic 1SgD∞h
856 Ar2+ Argon diatomic cation 2ΣuD∞h
857 Li3 Lithium trimer 2B2C2v
858 Li3+ Lithium trimer cation 1A1'D3h
859 C3 carbon trimer 1ΣgD∞h
860 C3 carbon trimer 1A1C2v
861 C3+ carbon trimer cation 2ΣuD∞h
862 SiC2 Silicon dicarbide   
863 C3H3 cyclopropenyl radical 2A'Cs
864 C3H3+ Propargyl cation 1A1C2v
865 C3H4 cyclopropene 1A1C2v
866 CH2CCH2 allene 1A1D2d
867 CH3CCH propyne 1A'C3v
868 C3H5 Allyl radical 2A2C2v
869 C3H5 Allyl radical 2A"Cs
870 C3H5+ Allyl cation 1A1C2v
871 CH3CHCH 1-propenyl radical 2A'Cs
872 Zn(CH3)2 dimethyl zinc 1A1'D3h
873 C3H6 Cyclopropane 1A1'D3h
874 CH2CHCH3 Propene 1A'Cs
875 C3H7 n-Propyl radical 2A"C1
876 C3H7+ cyclopropane, protonated   
877 CH3CHCH3 Isopropyl radical 2AC2
878 CH3CHCH3+ Isopropyl cation 1AC2
879 C3H8 Propane 1A1C2v
880 SiH2(CH3)2 dimethylsilane 1A1C2v
881 Si3H8 trisilane   
882 LiCN lithium cyanide 1ΣC*V LiCN
883 LiCN lithium cyanide 1A'Cs
884 LiCN lithium cyanide 1ΣC*V LiNC
885 NaCN Sodium Cyanide 1ΣC∞v
886 NaCN Sodium Cyanide 1ACs
887 NaCN Sodium Cyanide 1ΣC∞v
888 KCN Potassium cyanide 1ΣC∞v
889 KCN Potassium cyanide 1ΣC∞v
890 KCN Potassium cyanide 1A'Cs
891 ZnCN Zinc monocyanide 2ΣC∞v
892 ZnNC Zinc isocyanide 2ΣC∞v
893 AlCN Aluminum monocyanide   
894 AlNC Aluminum isocyanide   
895 CN2 3H-Diazirin-3-ylidene 1A1C2v
896 CNN Diazocarbene   
897 NCN Cyanoimidogen 3ΣgD∞h
898 NCN Cyanoimidogen 1ΣgD∞h
899 N3 azide radical 2ΠgD∞h
900 N3- azide anion 1ΣGD∞h
901 N3+ azide cation 3ΣgD∞h
902 N3+ azide cation 3ΣC∞v
903 HCCN cyanomethylene 3A"Cs
904 HCCN cyanomethylene 3ΣC∞v
905 HCCN cyanomethylene   
906 HN3 hydrogen azide 1A'Cs
907 HN3+ Hydrazoic acid cation   
908 HNCNH diiminomethane 1AC2
909 CH2N2 diazirine 1A1C2v
910 NH2CN cyanamide 1A1C2v
911 HNNNH+ 1,2-Triazadienium   
912 NH2NN+ hydrazoic acid, protonated   
913 CH3CN Acetonitrile 1A1C3v
914 CH3CN- acetonitrile anion 2EC3v
915 CH3CN- acetonitrile anion 2A'Cs
916 CH3CN+ Acetonitrile cation 2EC3v
917 CH3CN+ Acetonitrile cation 2A"Cs
918 CH3NC methyl isocyanide 1A1C3v
919 CHNCH2 2H-Azirine   
920 CHNHCH 1H-Azirine   
921 H2CCNH Ethenimine   
922 H2CNCH methyleneaminomethylene   
923 HCCNH2 Ethynamine   
924 HCNCH2+ 2H-Azirine cation   
925 HNCNH2+ diiminomethane, protonated 1A'Cs
926 NCNH3+ Cyanamide, protonated 1A1C3v
927 NH2CNH+ cyanamide, cn protonated   
928 NH3CN+ cyanamide, amine protonated   
929 CH2CHNH vinylazine 2A"CS cis
930 CH2CHNH vinylazine 2A"CS trans
931 CH3CHN methylmethaniminyl radical 2A'Cs
932 NHCHNH2 aminomethanimine 1AC1
933 CH2CHNH2 aminoethene 1AC1
934 CH2NCH3 N-methylmethanimine 1A'Cs
935 CH3CHNH ethanimine 1A'CS NH up
936 CH3CHNH ethanimine 1A'CS NH down
937 C2H5NH+ Protonated Aziridine 1A1C2v
938 C2H6N+ aziridine, protonated 1A1C2v
939 NH2CH2NH2 diaminomethane 1A1C2v
940 CH3CH2NH2 Ethylamine 1A'Cs
941 CH3CH2NH2 Ethylamine   
942 CH3PHCH3 dimethylphosphine 1A'Cs
943 (CH3)2NH2+ dimethylammonium cation 1A1C2v
944 CH3CH2NH3+ ethylamine, protonated 1A'Cs
945 Li2O dilithium oxide 1ΣgD∞h
946 Li2O+ dilithium oxide cation 2ΠD∞h
947 Li2S dilithium sulfide 1ΣGD∞h
948 Li2S dilithium sulfide 1A1C2v
949 Na2O disodium monoxide 1ΣgLinear
950 Na2O disodium monoxide 1A1C2v
951 Na2S Sodium sulfide   
952 Na2S Sodium sulfide   
953 LiO2 Lithium dioxide   
954 NaO2 Sodium superoxide   
955 CCO Dicarbon monoxide 3ΣC∞v
956 CCO Dicarbon monoxide 1ΠC∞v
957 CNO- fulminate 1ΣC∞v
958 NCO isocyanato radical 2ΠC∞v
959 NCO- cyanate 1ΣC∞v
960 SCN thiocyanato radical 2ΠC∞v
961 SCN- thiocyanide anion 1ΣC∞v
962 BO2- Boron dioxide anion 1ΣgD∞h
963 BO2+ Boron dioxide cation 3ΣgD∞h
964 N2O Nitrous oxide 1ΣC∞v
965 N2O- Nitrous oxide anion 2A'Cs
966 N2O+ Nitrous oxide cation 2ΠC∞v
967 NNS Nitrogen sulfide 1ΣC∞v
968 PPO Phosphorus oxide phosphide 1ΣC∞v
969 CO2 Carbon dioxide 1ΣgD∞h
970 CO2- Carbon dioxide anion 2A1C2v
971 CO2+ Carbon dioxide cation 2ΠgD∞h
972 CO2+ Carbon dioxide cation 2ΠC∞v
973 OCS Carbonyl sulfide 1ΣC∞v
974 OCS+ Carbonyl sulfide cation 2ΠC∞v
975 CS2 Carbon disulfide 1ΣgD∞h
976 CS2- Carbon disulfide anion 2A1C2v
977 CS2+ Carbon disulfide cation 2ΠD∞h
978 TiO2 Titanium dioxide 1A1C2v
979 SiS2 Silicon disulfide 1ΣGD∞h
980 GeO2 Germanium dioxide 1ΣgD∞h
981 OCSe Carbonyl selenide 1ΣC∞v
982 SCSe Carbon sulfide selenide   
983 GeS2 Germanium disulfide 1ΣGD∞h
984 CSe2 Carbon diselenide 1A1D∞h
985 NO2 Nitrogen dioxide 2A1C2v
986 NO2- Nitrogen dioxide anion 1A1C2v
987 NO2+ Nitrogen dioxide cation 1ΣGD∞h
988 NSO sulfinyl amidogen   
989 PO2- Phosphorus dioxide anion 1A1C2v
990 PO2+ Phosphorus dioxide cation 1ΣGD∞h
991 SNO Nitrogen oxide sulfide   
992 AsO2 Aresenic dioxide 2A1C2v
993 O3 Ozone 1A1Cs
994 O3- Ozone anion 2B1C2v
995 O3+ Ozone cation 2A1C2v
996 SO2 Sulfur dioxide 1A1C2v
997 SO2- Sulfur dioxide anion 2B1C2v
998 SO2+ Sulfur dioxide cation 2A1C2v
999 SSO Disulfur monoxide 1A'Cs
1000 S3 Sulfur trimer 1A1C2v
1001 S3 Sulfur trimer   
1002 S3- Sulfur trimer anion 2B1C2v
1003 S3+ Sulfur trimer cation 2B2C2v
1004 SeO2 Selenium dioxide 1A1C2v
1005 SeO2+ Selenium dioxide cation 2A1C2v
1006 HCCO ketenyl radical 2ΠC∞v
1007 HCCO ketenyl radical 2A"Cs
1008 HCNO fulminic acid 1ΣC∞v
1009 HCNO fulminic acid 1A'Cs
1010 HOCN cyanic acid 1A'Cs
1011 HNCS Isothiocyanic acid   
1012 HNCS Isothiocyanic acid   
1013 HSCN thiocyanic acid 1A'Cs
1014 HCO2- formate anion 1A1C2v
1015 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1016 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1017 HCOO formate neutral radical 2A'Cs
1018 HOCO Hydrocarboxyl radical 1A'cis
1019 HOCO Hydrocarboxyl radical 1A'trans
1020 HOCO+ Hydrocarboxyl cation 1A'Cs
1021 HNO2+ nitrous acid cation 2A'Cs
1022 O3H+ protonated ozone 1A'Cs
1023 O3H+ protonated ozone   
1024 SO2H+ protonated sulfur dioxide 1A'Cs
1025 C2H2O Oxirene 1A1C2v
1026 CH2CO Ketene 1A1C2v
1027 CH2CO+ Ketene cation 2B1C2v
1028 CH2CS Thioketene   
1029 Be(OH)2 Beryllium hydroxide   
1030 Be(OH)2 Beryllium hydroxide   
1031 Be(OH)2 Beryllium hydroxide   
1032 Mg(OH)2 Magnesium dihydroxide 1AC2
1033 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1034 NH2NO Nitrosamide 1AC1
1035 CH2O2 Dioxirane 1A1C2v
1036 H2COO Dioxymethyl radical 2A'Cs
1037 H2COO+ dioxymethyl cation 2A'Cs
1038 HCOOH Formic acid 1A'Cs
1039 HCOOH Formic acid   
1040 H2O3 Hydrogen trioxide 1AC2
1041 HSSSH trisulfane 1AC2
1042 HSSSH trisulfane 1A'Cs
1043 NaOCH3 Sodium methoxide 1A1C3v
1044 CH2BOH hydroxy(methylene)borane 1A'Cs
1045 BH3CO Borane carbonyl 1A1C3v
1046 CH3BO Borane, methyloxo- 1A1C3v
1047 CH2CHO Vinyloxy radical 2A"Cs
1048 CH2COH+ ketene, protonated   
1049 CH3CO Acetyl radical 2A'Cs
1050 CH3CO+ acetyl cation 1A1C3v
1051 CH2NOH formaldoxime 1A'Cs
1052 CH3NO nitrosomethane 1A'Cs
1053 CHONH2 formamide 1A'Planar
1054 CHONH2 formamide 1ANon-Planar
1055 CNOH3 1,2-oxaziridine 1AC1
1056 HOCHNH hydroxymethylimine 1A'CS H all up
1057 HOCHNH hydroxymethylimine 1A'CS OH down
1058 HOCHNH hydroxymethylimine 1A'CS CH up
1059 CHSNH2 thioformamide   
1060 NHCHSH Methanimidothioic acid   
1061 CH2OOH CH2OOH radical 2AC1
1062 CH3OO methylperoxy radical 2A"Cs
1063 CH3OO- methylperoxy anion 1A'Cs
1064 CH3OO+ methylperoxy cation 1A'Cs
1065 C2H4O Ethylene oxide 1A1C2v
1066 C2H4O+ ethylene oxide cation   
1067 CH2CHOH ethenol 1A'Cs
1068 CH3CHO Acetaldehyde 1A'Cs
1069 CH3CHO+ acetaldehyde cation   
1070 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1071 C2H4S Thiirane 1A1C2v
1072 CH2CHSH Ethenethiol   
1073 CH3CHS Thioacetaldehyde 1A'C1
1074 H2CONH2+ protonated formamide 1A'Cs
1075 NH2CHOH+ Formamide, O-protonated   
1076 CH2(OH)2 methanediol 1AC2
1077 CH3SSH Hydrogen methyl disulfide   
1078 HSCH2SH Methanedithiol   
1079 C2H4OH+ ethylene oxide, protonated 1A'Cs
1080 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1081 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1082 CH3CH2O Ethoxy radical 2A'Cs
1083 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1084 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1085 CH3OCH2 methoxymethyl radical 2AC1
1086 NH2CH2OH aminomethanol   
1087 CH3CH2SH ethanethiol 1A'Cs
1088 CH3CH2SH ethanethiol 1AC1
1089 CH3SCH3 Dimethyl sulfide 1A1C2v
1090 CH3SCH3+ dimethyl sulfide cation   
1091 CH3SeCH3 dimethylselenide 1A1C2v
1092 CuF2 Copper difluoride 2ΠgD∞h
1093 ZnF2 Zinc difluoride 1ΣGD∞h
1094 CNF iso cyanogen fluoride 1ΣC∞v
1095 BrCN Cyanogen bromide 1ΣC∞v
1096 FBO Boron monofluoride monoxide   
1097 BeF2 Beryllium fluoride 1ΣgD∞h
1098 MgF2 Magnesium fluoride 1ΣgD∞h
1099 BeCl2 Beryllium chloride 1ΣgD∞h
1100 CaCl2 Calcium Chloride 1ΣgD∞h
1101 ZnCl2 Zinc dichloride 1ΣGD∞h
1102 BeBr2 Beryllium bromide   
1103 CaBr2 Calcium dibromide   
1104 FCO Carbonyl fluoride 2A'Cs
1105 FCO+ Carbonyl fluoride cation 1ΣC∞v
1106 ClCO carbonyl monochloride 2A'Cs
1107 BF2 Boron difluoride radical 2A1C2v
1108 FNO Nitrosyl fluoride 1A'Cs
1109 ClNO Nitrosyl chloride 1A'Cs
1110 FNS Thionitrosyl fluoride 1A'Cs
1111 FSN Thiazyl fluoride 1A'Cs
1112 OPCl Phosphorus oxychloride   
1113 BrNO Nitrosyl bromide 1A'Cs
1114 CF2 Difluoromethylene 1A1D∞h
1115 CF2 Difluoromethylene 3B1C2v
1116 CF2- Difluoromethylene anion 2B1C2v
1117 CF2+ Difluoromethylene cation 2A1C2v
1118 CFCl chlorofluoromethylene 1A'Cs
1119 SiF2 Silicon difluoride 1A1C2v
1120 SiF2 Silicon difluoride 3B1C2v
1121 SiF2+ Silicon difluoride cation 2A1C2v
1122 CCl2 dichloromethylene 1A1C2v
1123 CCl2- dichloromethylene anion 2B1C2v
1124 CCl2+ dichloromethylene cation 2A1C2v
1125 GeF2 Germanium difluoride 1A1C2v
1126 GeCl2 Germanium dichloride 1A1C2v
1127 CBr2 dibromomethylene 1A1C2v
1128 CBr2 dibromomethylene 3B1C2v
1129 FOO+ Fluorine dioxide cation   
1130 ClOO+ chloroperoxy cation 1A'Cs
1131 OClO Chlorine dioxide 2B1D∞h
1132 OClO- Chlorine dioxide anion 1A'Cs
1133 OClO+ Chlorine dioxide cation 1A1C2v
1134 ClSO Sulfur chloride oxide 2A"Cs
1135 BrOO Bromine dioxide   
1136 OBrO Bromine dioxide radical 2B1C2v
1137 NF2+ Difluoroamino cation 1A1C2v
1138 PF2 Phosphorus difluoride   
1139 PF2+ Phosphorus difluoride cation   
1140 FClO chlorosyl fluoride 1A'Cs
1141 ClOF Chlorine hypofluorite 1A'Cs
1142 SF2 sulfur difluoride 1A1C2v
1143 SF2- sulfur difluoride anion 2A'Cs
1144 SF2- sulfur difluoride anion 2ΠD∞h
1145 SF2+ sulfur difluoride cation 2B1C2v
1146 SCl2 Sulfur dichloride 1A1C2v
1147 SeF2 Selenium difluoride   
1148 BrOCl Bromine hypochlorite 1A'Cs
1149 SeCl2 Selenium Dichloride   
1150 SBr2 Sulfur dibromide   
1151 SeBr2 Selenium dibromide   
1152 BrOBr Bromine oxide 1A1C2v
1153 F3- trifluoride anion 1ΣgD∞h
1154 Cl3- trichloride anion 1ΣgD∞h
1155 Br3- tribromide anion   
1156 SFCl Sulfur chloride fluoride   
1157 HCCF Fluoroacetylene 1ΣC∞v
1158 HCCF+ fluoroacetylene cation 2ΠC∞v
1159 HCCCl Chloroacetylene 1ΣC∞v
1160 HCCBr bromoacetylene 1ΣC∞v
1161 HFCO formyl fluoride 1A'Cs
1162 HFCO+ formyl fluoride cation 2A'Cs
1163 COHCl Formyl chloride 1A'Cs
1164 COHBr Formyl bromide 1A'Cs
1165 CHCl2 dichloromethyl radical 2B1C2v
1166 CHCl2 dichloromethyl radical 2A'Cs
1167 CHF2 difluoromethyl radical 2ACs
1168 CHF2+ difluoromethyl cation   
1169 CHFCl Chlorofluoromethyl radical   
1170 CHFCl+ Chlorofluoromethyl cation   
1171 CHCl2+ dichloromethyl cation   
1172 CHBr2 dibromomethyl radical   
1173 HOClO Chlorous acid 1AC1
1174 HOClO Chlorous acid 1A'Cs
1175 NHF2 difluoramine   
1176 NHCl2 dichloroamine   
1177 CH2F2 Methane, difluoro- 1A1C2v
1178 CH2FCl fluorochloromethane 1A'Cs
1179 SiH2F2 difluorosilane   
1180 CH2Cl2 Methylene chloride 1A1C2v
1181 CH2BrF Methane, bromofluoro- 1A'Cs
1182 CH2BrCl Methane, bromochloro- 1A'Cs
1183 CH2Br2 dibromomethane 1A1C2v
1184 SiH2Cl2 dichlorosilane 1A1C2v
1185 CH3MgBr Methyl Magnesium Bromide   
1186 CH2CHF Ethene, fluoro- 1A'Cs
1187 CH2FOH fluoromethanol   
1188 CH3OCl methyl hypochlorite 1A'Cs
1189 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1190 CHClCH3 1-chloroethyl radical 2AC1
1191 C2H5Br Ethyl bromide 1A'Cs
1192 KrF2 Krypton difluoride 1ΣGD∞h
1193 B4H10 Tetraborane(10) 1A1C2v
1194 C4 Carbon tetramer 3ΣgD∞h
1195 C4 Carbon tetramer   
1196 C4+ Carbon tetramer cation 2ΠgD∞h
1197 C4H2 Diacetylene 1ΣgD∞h
1198 C4H2 Diacetylene 1AGC∞v
1199 C4H2+ diacetlyene cation 2ΠgD∞h
1200 C2H3CCH 1-Buten-3-yne 1A'C1
1201 C4H4 cyclobutadiene 1AgD2h
1202 C4H4 Tetrahedrane   
1203 H2CCCCH2 Butatriene 1AgD2h
1204 C4H6 1-Methylcyclopropene 1AC1
1205 CH2CHCHCH2 1,3-Butadiene 1AC2
1206 CHCCH2CH3 1-Butyne 1A'Cs
1207 CH3CHCHCH2 methylallyl radical 2A"Cs
1208 C4H8 methylcyclopropane 1A'Cs
1209 CH2CHCH2CH3 1-Butene 1AC1
1210 Al(CH3)3 trimethyl aluminum 1A'C3h
1211 CH3CH2CH2CH3 Butane 1AgAnti
1212 CH3CH2CH2CH3 Butane 1AGauche
1213 Li3N trilithium nitride 1A'D3h
1214 Li3N trilithium nitride 1A1C3v
1215 C2N2 Cyanogen 1ΣgD∞h
1216 C2N2+ Cyanogen cation 2ΠgD∞h
1217 As4 Arsenic tetramer 1A1Td
1218 HCCCN Cyanoacetylene 1ΣC∞v
1219 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1220 H2CNCN cyanamide, methylene   
1221 HNCCNH Ethenediimine   
1222 C3H3N+ acrylonitrile cation 2A"Cs
1223 CH3N3 methyl azide 1A'Cs
1224 NH2CCNH2 Diaminoacetylene 1AC2
1225 NH2CCNH2 Diaminoacetylene 1A1D2d
1226 NH2CH2CN Aminoacetonitrile 1A'Cs
1227 CH3NHN2+ methyl azide, protonated 1AC1
1228 C2H5CN ethyl cyanide 1A'Cs
1229 CH5N3 Guanidine 1AC1
1230 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1231 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1232 H2NCHCHNH2 diaminoethylene   
1233 CH6N3+ guanidinium 1A1'D3h
1234 CH6N3+ guanidinium 1A1D3
1235 CH7N3 triaminomethane   
1236 C4H8 cyclobutane 1A1D2d
1237 C2H8N2 Ethylenediamine 1AgC2h
1238 CH3NHNHCH3 dimethyl hydrazine 1AC2
1239 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1240 P(CH3)3 trimethylphosphine 1A1C3v
1241 N(SiH3)3 trisilylamine   
1242 As(CH3)3 trimethyl arsine 1A1C3v
1243 (CH3)3NH+ protonated trimethyl amine   
1244 C3H7NH3+ n-propylamine, protonated 1A'Cs
1245 Na2O2 disodium dioxide   
1246 K2O2 dipotassium dioxide   
1247 C3O Tricarbon monoxide 1ΣC∞v
1248 ONNO NO dimer 1Agtrans C2H
1249 ONNO NO dimer 1A1cis C2V
1250 S2N2 Disulfur dinitride 1AGD2h
1251 CO3-- carbonate 1A1'D3h
1252 CS3-- Carbonotrithioate   
1253 NO3- nitrate anion 1A1'D3h
1254 NO3+ nitrogen trioxide cation 1A1C2v
1255 NO3+ nitrogen trioxide cation 1A1'D3h
1256 SO3 Sulfur trioxide 1A1'D3h
1257 SO3- Sulfur trioxide anion 2A1pyramidal
1258 SO3- Sulfur trioxide anion 2A2"planar
1259 SO3-- Sulfate dianion   
1260 SO3+ Sulfur trioxide cation 2A2'D3h
1261 SeO3 selenium trioxide 1A1'D3h
1262 S4 Sulfur tetramer   
1263 S4 Sulfur tetramer   
1264 S4 Sulfur tetramer   
1265 HCO3- bicarbonate anion   
1266 HNO3 Nitric acid 1A'Cs
1267 HSO3 Hydroxysulfonyl radical 2AC1
1268 NH2NO2 nitramide 1A'Cs
1269 C3H2O Propadienal   
1270 C3H2O Propadienal   
1271 C2H2O2 Ethanedial 1AgC2h
1272 H2CO3 Carbonic acid 1A1C2v
1273 H2NO3+ Nitric Acid, Protonated 1A1C2v
1274 H2SO3 Sulfurous acid 1A'Cs
1275 CH3NCO methylisocyante   
1276 HOCH2CN cyanomethanol   
1277 CH3COO- acetate anion 1A'eclipsed
1278 CH3NO2 Methane, nitro- 1A'Cs
1279 NH2COOH Carbamic acid 1A'Cs
1280 NH2COOH Carbamic acid 1AC1
1281 H3BO3 Boric acid 1A'C3h
1282 H3AlO3 Aluminum hydroxide   
1283 H3CO3+ carbonic acid, protonated 1A'C3h
1284 C3H4O allenol 1A'Cs
1285 CH2CHCHO Acrolein 1A'Cs
1286 CH2CHCHO Acrolein   
1287 NH2CONH2 Urea 1AC2
1288 NH2CONH2 Urea 1A'Cs
1289 NH2CONH2 Urea 1A1C2v
1290 C2H4O2 1,3-dioxetane 1AgD2h
1291 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1292 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1293 NH3COOH+ protonated Carbamic acid 1A'Cs
1294 CH3COCH2 Acetonyl radical 2A"Cs
1295 CH2C(OH)NH2 1-amino vinyl alchohol   
1296 CH3C(OH)=NH Ethaninidic acid   
1297 CH3CHNOH Acetaldoxime 1A'CS cis
1298 HCONHCH3 N-methylformamide 1A'CS cis
1299 HCONHCH3 N-methylformamide 1A'CS trans
1300 CH3CSNH2 Ethanethioamide   
1301 CH5N2O+ urea, N-protonated 1A'Cs
1302 H2NCOHNH2+ urea, protonated 1A'Cs
1303 C2H5OO ethylperoxy radical 2A'Cs
1304 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1305 C3H5OH Cyclopropanol 1AC1
1306 C3H6O 2-Propen-1-ol 1AC1
1307 C3H6O Acetone enol 1A'Cs
1308 C3H6O Oxetane 1A1C2v
1309 C3H6O Oxetane 1A'Cs
1310 CH3CH2CHO Propanal 1A'Cs
1311 CH3COCH3- acetone anion 2A'Cs
1312 CH3CSCH3 Thioacetone 1A1C2v
1313 CH3OOCH3 dimethylperoxide 1AgC2h
1314 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1315 C3H7OH 1-Propanol   
1316 CH3OC2H5 Ethane, methoxy- 1A'Cs
1317 Li2F2 Lithium fluoride dimer   
1318 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1319 FNO2 Nitryl fluoride 1A1C2v
1320 FONO Nitrosyl hypofluorite 1A'CS cis
1321 ClONO chlorine nitrite 1A'CS cis
1322 BrONO Bromine nitrite 1A'CS trans
1323 CF2O Carbonic difluoride 1A1C2v
1324 CF2O+ Carbonic difluoride cation   
1325 COFCl Carbonic chloride fluoride 1A'Cs
1326 Cl2CS Thiophosgene 1A1C2v
1327 COBr2 Carbonic dibromide 1A1C2v
1328 BF3 Borane, trifluoro- 1A'D3h
1329 BF3- Borane, trifluoro- anion 2A1D3h
1330 BF3- Borane, trifluoro- anion 2A1C3v
1331 BF3+ boron trifluoride cation 2A2'D3h
1332 BF3+ boron trifluoride cation 2B2C2v
1333 BF3+ boron trifluoride cation   
1334 AlF3 Aluminum trifluoride 1A1'D3h
1335 BClF2 Chlorodifluoroborane   
1336 ScF3 Scandium trifluoride 1A1'D3h
1337 BCl3 Borane, trichloro- 1A1'D3h
1338 BCl3+ Boron Trichloride cation   
1339 GaF3 Gallium trifluoride 1A1'D3h
1340 GaCl3 Gallium trichloride 1A1'D3h
1341 BBr3 Boron tribromide 1A1'D3h
1342 ClO3- chlorate anion 1A1C3v
1343 CF3- Trifluoromethyl anion 1A1C3v
1344 CF3+ Trifluoromethyl cation 1A1'D3h
1345 CF2Cl difluorochloromethyl radical   
1346 SiF3 Silicon trifluoride radical 2A1C3v
1347 SiF3+ Silicon trifluoride cation 1A1'D3h
1348 CFCl2 dichlorofluoromethyl radical   
1349 CCl3- Trichloromethyl anion 1A1C3v
1350 CCl3+ Trichloromethyl cation 1A1'D3h
1351 SiCl3 trichlorosilyl radical 2A1C3v
1352 SiCl3+ trichlorosilyl cation 1A1'D3h
1353 CBr3 tribromomethyl radical   
1354 FOOF Perfluoroperoxide 1AC2
1355 ClO2F Chloryl fluoride 1A'Cs
1356 F2SO Thionyl Fluoride 1A'Cs
1357 ClOOCl Dichlorine dioxide 1AC2
1358 FSSF Difluorodisulfane 1AC2
1359 S2F2 Thio-thionyl fluoride 1A'Cs
1360 SOCl2 thionyl chloride 1A'Cs
1361 SSCl2 Thiothionyl chloride   
1362 SeOCl2 selenium oxychloride 1A'Cs
1363 NF3 Nitrogen trifluoride 1A1C3v
1364 NF3- Nitrogen trifluoride anion 2A1C3v
1365 NF3- Nitrogen trifluoride anion 2ACs
1366 NF3+ Nitrogen trifluoride cation 2A1C3v
1367 NCl3 nitrogen trichloride 1A1C3v
1368 AsF3 Arsenic trifluoride 1A1C3v
1369 AsCl3 Arsenous trichloride 1A1C3v
1370 NBr3 Nitrogen Tribromide 1A1C3v
1371 PBr3 Phosphorus tribromide 1A1C3v
1372 SF3 Sulfur trifluoride 2A'Cs
1373 ClF3 Chlorine trifluoride 1A1'D3h
1374 ClF3 Chlorine trifluoride 1A1C2v
1375 BrF3 Bromine trifluoride 1A1C2v
1376 HClO3 Chloric Acid 1A'Cs
1377 HClO3 Chloric Acid 1AC1
1378 CHF3 Methane, trifluoro- 1A1C3v
1379 CHF2Cl difluorochloromethane 1A'Cs
1380 SiHF3 trifluorosilane   
1381 CHFCl2 fluorodichloromethane 1A'Cs
1382 CDCl3 trichloromethane-d 1A1C3v
1383 CHBrF2 Methane, bromodifluoro- 1A'Cs
1384 CHFClBr fluorochlorobromomethane 1AC1
1385 CHBrCl2 Methane, bromodichloro- 1A'Cs
1386 CHBr2F dibromofluoromethane   
1387 CHClBr2 Methane, dibromochloro- 1A'Cs
1388 CHBr3 bromoform 1A1C3v
1389 NF3H+ protonated nitrogen trifluoride 1A1C3v
1390 AsF3H+ Arsenic trifluoride, protonated   
1391 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1392 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1393 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1394 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1395 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1396 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1397 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1398 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1399 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1400 C2H4F2 1,2-difluoroethane 1AgC2H anti
1401 C2H4F2 1,2-difluoroethane 1AC2 gauche
1402 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1403 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1404 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1405 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1406 CH2BrCH2Cl 1-bromo-2-chloroethane   
1407 CH2BrCH2Cl 1-bromo-2-chloroethane   
1408 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1409 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1410 CH2CHCH2F Allyl Fluoride   
1411 CH2CHCH2F Allyl Fluoride   
1412 CH3CHCHF trans-1-Fluoro-1-propene   
1413 C3H5Cl 1-Propene, 3-chloro- 1AC1
1414 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1415 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1416 CH2FCH2OH 2-fluoroethanol   
1417 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1418 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1419 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1420 CH2FCH2CH3 1-Fluoropropane   
1421 CH3CHFCH3 2-Fluoropropane 1A'Cs
1422 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1423 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1424 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1425 CH3CH2CH2Br n-propyl bromide 1A'Cs
1426 CH3CHBrCH3 i-propyl bromide 1A'Cs
1427 B5H9 pentaborane9   
1428 C5H4 pentatetraene   
1429 C5H5 cyclopentadienyl radical 2B1C2v
1430 C5H5- cylopentadienyl anion 1A1'D5h
1431 C5H6 Propellane 1A1D3h
1432 C5H7 cyclopentenyl radical 2A2C2v
1433 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1434 C5H8 1,4-Pentadiene 1AC2
1435 C5H8 1-pentyne 1A'Cs
1436 C5H8 Bicyclo[1.1.1]pentane   
1437 C5H8 Ethenylcyclopropane 1A'Cs
1438 CH2CHCH2CH2CH3 1-pentene 1AC1
1439 CH2CHCH2CH2CH3 1-pentene 1AC1
1440 Si(CH3)4 tetramethylsilane 1A1Td
1441 C3H2N2 Malononitrile 1A1Cs
1442 CH2N4 1H-Tetrazole 1A'Cs
1443 C3H3N2 imidazolyl radical 2B1C2v
1444 C3H3N2- imidizolyl anion 1A1C2v
1445 C4H4N pyrrolide radical 2A2C2v
1446 C4H4N- pyrrolide anion 1A1C2v
1447 C3H4N2 1H-Imidazole 1A'Cs
1448 C3H4N2 2H-Imidazole 1A1C2v
1449 C3H4N2 4H-Imidazole 1A'Cs
1450 C4H5N Pyrrole 1A1C2v
1451 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1452 C4H6N+ pyrrole, beta-protonated 1A'Cs
1453 C4H6N+ pyrrole, protonated 1A1C2v
1454 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1455 CH3CH2CH2CN Butanenitrile 1A'Cs
1456 C4H9N Pyrrolidine 1A'Cs
1457 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1458 NH(C2H5)2 diethylamine 1A'Cs
1459 NC4H12+ tetramethyl ammonium cation 1A1Td
1460 C3O2 Carbon suboxide 1ΣGD∞h
1461 C3O2+ Carbon suboxide cation 2ΠUD∞h
1462 B2O3 diboron trioxide   
1463 B2O3 diboron trioxide   
1464 MgCO3 Magnesium Carbonate 1A1C2v
1465 BeCO3 Beryllium Carbonate 1A1C2v
1466 ONONO Nitrosyl nitrite 1A1C2v
1467 PO4--- phosphate 1A1Td
1468 SO4-- sulfate 1A1Td
1469 HOONO2 peroxy nitric acid 1AC1
1470 HSO4- bisulfate anion 1A'Cs
1471 C3H2O2 Propiolic acid 1A'Cs
1472 CHOCOOH oxo acetic acid 1A'Cs
1473 CHOOCHO diformyl ether   
1474 H2SeO4 Selenic acid 1AC2
1475 C3H3NO Isoxazole 1A'Cs
1476 C3H3NO Oxazole 1A'Cs
1477 C3H3NS Thiazole   
1478 H3PO4 Phosphoric Acid 1AC3
1479 CH3COCCH 3-butyn-2-one 1A'Cs
1480 C4H4Se selenophene   
1481 C3H4O2 Methyl glyoxal 1A'Cs
1482 C3H4O2 propanedial 1AC1
1483 C3H4O2 propenalol 1A'Cs
1484 HOCHCCHOH allenediol 1AC2
1485 C2H4O3 1,2,3-trioxolane 1A'Cs
1486 C2H4O3 trioxolane124 1AC2
1487 HOCH2COOH Hydroxyacetic acid 1ACs
1488 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1489 CH3OCH2CN Methoxyacetonitrile 1AC1
1490 H2NCH2COOH Glycine 1A'Cs
1491 CH3SO2NH2 methanesulfonamide 1A'Cs
1492 C4H6O cis-2-butenal 1ACs
1493 C4H6O Furan, 2,5-dihydro- 1A1Cs
1494 CH2CHOCHCH2 Vinyl ether 1AC1
1495 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1496 CH2CHSCHCH2 Divinyl sulfide   
1497 CH3CH2COOH Propanoic Acid 1A'Cs
1498 CH3COOCH3 methyl acetate 1A'Cs
1499 HCOOC2H5 Ethyl formate 1A'Cs
1500 C2H6O2S Dimethyl sulfone 1A1C2v
1501 CH3SSSCH3 dimethyl trisulfide 1AC2
1502 C3H7NO dimethylformamide 1A'Cs
1503 C4H8O Cyclobutanol 1A'C1
1504 C4H8S Thiophene, tetrahydro- 1AC1
1505 C3H8O2 1,3-Propanediol 1A1C1
1506 C4H10O 1-Butanol 1A'Cs
1507 C4H10O Methyl propyl ether 1AC1
1508 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1509 C4H9SH 1-Butanethiol   
1510 ClONO2 Chlorine nitrate 1A'Cs
1511 BrONO2 Bromine nitrate 1A'Cs
1512 TiCl4 Titanium tetrachloride 1A1Td
1513 ClO4- perchlorate anion 1A1Td
1514 BF4- tetrafluoroboron anion 1A1Td
1515 SO2F2 Sulfuryl fluoride 1A1C2v
1516 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1517 CF2Cl2 difluorodichloromethane 1A1C2v
1518 TiF4 Titanium tetrafluoride 1A1Td
1519 CF3Br Bromotrifluoromethane 1A1C3v
1520 GeF4 Germanium tetrafluoride 1A1Td
1521 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1522 CBrCl2F bromodichlorofluoromethane   
1523 CBrCl3 Methane, bromotrichloro- 1A1C3v
1524 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1525 GeCl4 Germanium Tetrachloride 1A1Td
1526 CBr2ClF dibromochlorofluoromethane   
1527 CBr2Cl2 dibromodichloromethane 1A1C2v
1528 CFBr3 fluorotribromomethane 1A1C3v
1529 CBr3Cl tribromochloromethane 1A1C3v
1530 CBr4 Carbon tetrabromide 1A1Td
1531 SiBr4 Silicon tetrabromide 1A1Td
1532 GeBr4 Germanium tetrabromide   
1533 ClOF3 Chlorine trifluoride oxide 1A'Cs
1534 SF4 Sulfur tetrafluoride 1A1C2v
1535 SeF4 Selenium tetrafluoride   
1536 SCl4 Sulfur tetrachloride   
1537 C2HF3 Trifluoroethylene 1A'Cs
1538 C2HF3+ Trifluoroethylene cation 2A"Cs
1539 HClO4 perchloric acid 1ACs
1540 CF3OH trifluoromethanol 1A'Cs
1541 CH2ClCCCl 1,3-dichloropropyne   
1542 CHCl2CCH 3,3-dichloropropyne   
1543 CHCl2CHO dichloroacetaldehyde 1AC1
1544 CHCl2CHO dichloroacetaldehyde   
1545 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1546 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1547 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1548 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1549 SiCl3CH3 methyltrichlorosilane 1A1C3v
1550 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1551 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1552 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1553 CH2FCH2CH2F 1,3-difluoropropane   
1554 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1555 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1556 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1557 C2H2N2O Furazan   
1558 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1559 NH3BF3 Amminetrifluoroboron 1A1C3v
1560 C6H2 hexatriyne 1ΣgD∞h
1561 C6H4 Benzyne 1A1C2v
1562 C6H5- phenyl anion 1A1C2v
1563 C6H6 Prismane   
1564 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1565 C6H6 Benzvalene 1A1C2v
1566 C6H6 Dewar Benzene   
1567 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1568 C6H6 Trimethylenecycopropane 1A'D3h
1569 C6H7+ benzene, protonated 1A1C2v
1570 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1571 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1572 C6H10 1,5-Hexadiene 1AgC2
1573 C6H10 3-Hexyne 1A1C2v
1574 C6H10 cyclohexene 1AC2
1575 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1576 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1577 C6H12 (E)-2-Hexene 1AC1
1578 C6H12 (E)-hex-3-ene 1AGCi
1579 C6H12 (Z)-hex-2-ene 1AC1
1580 C6H12 (Z)-hex-3-ene 1AC2
1581 C6H12 2,3-dimethylbut-1-ene 1A'C2
1582 C6H12 Cyclohexane 1Atwist boat
1583 C6H12 hex-1-ene 1A'Cs
1584 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1585 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1586 C4H2N2 Fumaronitrile 1AgC2h
1587 C2H2N4 sym-tetrazine 1AgD2h
1588 C4H4N2 Pyrazine 1AgD2h
1589 B3N3H6 borazine 1A1'D3h
1590 C5H6N+ Pyridinium 1A1C2v
1591 C5H7N Cyclobutanecarbonitrile 1A'Cs
1592 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1593 C5H11N Piperidine 1A'NH axial
1594 Na2CO3 Sodium Carbonate 1A1C2v
1595 MgSO4 Magnesium Sulfate 1A1C2v
1596 C3H2O3 vinylene carbonate   
1597 C2H2O4 Oxalic Acid 1AgC2h
1598 C2H3NO3 Oxamic acid 1A'H out
1599 C2H3NO3 Oxamic acid 1A'H in
1600 C2H4N2S2 Ethanedithioamide 1AGC2h
1601 C2H4CO3 Ethylene carbonate 1A1C2v
1602 C2H4CO3 Ethylene carbonate 1AC2
1603 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1604 C5H6O 2H-Pyran   
1605 C5H6O 2-methylfuran 1A'Cs
1606 C5H6O 3-Methylfuran 1A'Cs
1607 C5H6O Pentadienal   
1608 C4H6O2 γ–Butyrolactone 1AC1
1609 C4H6O2 2,3-Butanedione 1AgC2h
1610 C4H6O2 Crotonic Acid 1A'Cs
1611 C4H6OS Vinyl sulfoxide 1A'Cs
1612 C3H6O3 1,3,5-Trioxane 1A1C1
1613 C3H6S3 1,3,5-Trithiane 1A1C3v
1614 C4H7NO Ethoxyacetonitrile 1A'Cs
1615 C3H7ONO Propyl nitrite 1A'Cs
1616 C3H7ONO Propyl nitrite 1AC1
1617 CH3CH(NH2)COOH Alanine 1AC1
1618 CH3NHCH2COOH Sarcosine 1AC1
1619 NH2CH2CH2COOH β–alanine 1AC1
1620 C5H8O Cyclopentanone 1AC2
1621 C5H8O Methyl cyclopropyl ketone 1A'Cs
1622 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1623 C4H8O2 1,3-Dioxane 1A'Cs
1624 C4H8O2 Ethyl acetate 1A'Cs
1625 C5H10O 2-methylbutyraldehyde 1AC1
1626 C5H10O 3-Pentanone 1A1C2v
1627 C5H10O Pentanal 1A'C1
1628 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1629 C5H12O 3-Pentanol 1AC1
1630 C4F2 difluorobutadiyne   
1631 ClCOClCO Oxalyl chloride 1AGC2h
1632 B2Cl4 Diboron tetrachloride 1A1D2
1633 C2ClF3 Ethene, chlorotrifluoro-   
1634 CF2CCl2 difluorodichloroethylene 1A1C2v
1635 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1636 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1637 C2Br4 tetrabromoethene   
1638 CF3OF Trifluoromethylhypofluorite 1A'Cs
1639 SiF5- silicon pentafluoride anion   
1640 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1641 AsF5 Arsenic pentafluoride 1A1'D3h
1642 SF5 Sulfur pentafluoride 2A1C4v
1643 SF5+ pentafluoro sulfur cation 1A1'D3h
1644 BrF5 bromine pentafluoride 1A1C4v
1645 ClF5 chlorinepentafluoride 1A1C4v
1646 CF3CHO trifluoroacetaldehyde 1A'Cs
1647 CCl3CHO trichloroacetaldehyde 1A'Cs
1648 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1649 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1650 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1651 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1652 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1653 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1654 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1655 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1656 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1657 CF3COOH trifluoroacetic acid 1A'Cs
1658 C4H3ClO Furan, 2-chloro 1A'Cs
1659 C4H3ClO Furan,3-chloro 1A'Cs
1660 C4H8O2 Butanoic acid 1AC1
1661 C7H7 cycloheptatrienyl radical 2A2C2v
1662 C7H7+ cycloheptatrienyl cation 1A1'D7h
1663 C7H8 Norbornadiene 1A1C2v
1664 C7H12 Norbornane 1A1C2v
1665 C7H14 cycloheptane 1AC2
1666 C7H16 2-methylhexane 1AC1
1667 CH(CN)3 tricyanomethane   
1668 HN=C=C(CN)2 Dicyanoketenimine   
1669 C6H13N 2-Methylpiperidine 1AC1
1670 C6H13N cyclohexanamine 1AC1
1671 C6H15N triethylamine 1AC3
1672 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1673 C5H4O2 furfural 1A'OCCO cis
1674 C5H4O2 furfural 1A'OCCO trans
1675 C6H6O 2,5-Cyclohexadienone 1A1C2v
1676 HO2CCHNH2CH2OH Serine 1AC1
1677 C5H8O2 Acetylacetone 1AC2
1678 C7H10 Norbornene   
1679 C6H10O cyclohexanone 1A'Cs
1680 C6H12O Oxepane   
1681 C3H7OC3H7 di-n-propyl ether 1A1C2v
1682 C3H7OC3H7 di-n-propyl ether 1AC2
1683 F2CCCF2 tetrafluoroallene   
1684 CF3COO- trifluoro acetate anion 1A'Cs
1685 CF3COF trifluoroacetyl fluoride 1A'Cs
1686 PF6 Hexafluorophosphate neutral 2B2C2v
1687 PF6- Hexafluorophosphate ion 1A1GOh
1688 SF6 Sulfur Hexafluoride 1A1GOh
1689 SeF6 Selenium hexafluoride 1A1GOh
1690 SF5Cl sulfur chloropentafluoride 1A1C4v
1691 CF3CHF2 pentafluoroethane 1A'Cs
1692 C6H5F Fluorobenzene 1A1C2v
1693 C6H5Cl chlorobenzene 1A1C2v
1694 C6H5Br bromobenzene 1A1C2v
1695 C8H6 Calicene 1A1C2v
1696 C8H6 benzocyclobutadiene 1A1C2v
1697 C8H6 Pentalene 1AgC2h
1698 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1699 C8H14 Bicyclo[2.2.2]octane 1A1D3
1700 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1701 C6H5CN phenyl cyanide 1A1C2v
1702 C6H12N2 Triethylenediamine 1A1'D3h
1703 S4N4 Tetrasulfur tetranitride   
1704 C6H4O2 parabenzoquinone 1AgD2h
1705 C6H5CHO benzaldehyde 1A'Cs
1706 C5H9NO2 Proline 1AC1
1707 C6H12O2 Methyl pivalate 1AC1
1708 C6H12O2 Hexanoic acid 1A1Cs
1709 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1710 C4F4 tetrafluorcyclobutadiene 1AGC2h
1711 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1712 CF3CF2Cl pentafluorochloroethane 1A'Cs
1713 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1714 C2Cl6 hexachloroethane 1A1gD3d
1715 C6H4F2 orthodifluorobenzene 1A1C2v
1716 C6H4F2 1,4-difluorobenzene 1AgD2h
1717 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1718 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1719 C6H4Cl2 1,4-dichlorobenzene   
1720 C6H5NO nitrosobenzene 1A'Cs
1721 C9H8 Indene 1A'Cs
1722 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1723 C9H20 Nonane 1A1C2v
1724 C(CN)4 tetracyanomethane 1A1Td
1725 C5H4N4 purine 1ACs
1726 C8H7N Indole 1A'Cs
1727 C3H3N3O3 cyanuric acid 1A1'D3h
1728 C6H5COOH benzoic acid 1A'Cs
1729 CH3COC6H5 acetophenone 1AC1
1730 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1731 C3F6 hexafluoropropene   
1732 C6H3F3 Benzene trifluoride 123 1A1C2v
1733 C8H18O 1-Octanol   
1734 C10H8 Azulene 1A1C2v
1735 C10H8 naphthalene 1AgD2h
1736 C10H10 bullvalene   
1737 C6N4 Tetracyanoethylene 1AGD2h
1738 C10H22 Decane 1AGC2h
1739 C4F6 perfluorobutadiene 1AgC2h
1740 C4F6 perfluorobutadiene 1AC2
1741 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1742 C12H8 biphenylene 1AgD2h
1743 C12H10 Heptalene 1AC2
1744 S2F10 disulphur decafluoride   
1745 C14H14 Bibenzyl 1AC2
1746 C12H10N2 azobenzene 1AGC2h
1747 C6H5COC6H5 benzophenone 1AC2
1748 C16H10 Pyrene 1AgD2h
1749 C19H16 Triphenylmethane 1AC3
1750 C24H12 Coronene 1A1GD6h

Species NOT done yet
count Species Name file name problem
1 D Deuterium atom d  
2 D- Deuterium atom anion d-  
3 D+ Deuterium atom cation d+  
4 H+ Hydrogen atom cation h+  
5 D2 Deuterium diatomic d2  
6 HD Deuterium hydride hd  
7 HeH Helium hydride heh  
8 Ca Calcium atom ca  
9 Zn- Zinc atom anion zn-  
10 Zn+ Zinc atom cation zn+  
11 AlH aluminum monohydride alh  
12 BH2 boron dihydride bh2  
13 AlH2 aluminum dihydride alh2  
14 Ti- Titanium atom anion ti-  
15 Ti+ Titanium atom cation ti+  
16 Sn Tin atom sn  
17 Sn+ Tin cation sn+  
18 SiH2 silicon dihydride sih2  
19 SiH4+ Silane cation sih4+  
20 SnH4 Stannane snh4  
21 Sb Antimony atom sb  
22 NH Imidogen nh  
23 SbH Antimony monohydride sbh  
24 ND2 Amidogen-d2 nd2  
25 PH2 Phosphino radical ph2  
26 ND3 Ammonia-d3 nd3  
27 SbH3 Stibine sbh3  
28 Cr Chromium atom cr  
29 Te Tellurium atom te  
30 Te+ Tellurium atom cation te+  
31 DO Hydroxyl-d od  
32 DS Mercapto-d ds  
33 TeH Telluryl radical teh  
34 D2O Deuterium oxide d2o  
35 D2S Hydrogen sulfide-d2 d2s  
36 H2Te Hydrogen Telluride h2te  
37 Mn Manganese atom mn  
38 I Iodine atom iodine  
39 I- Iodine atom anion iodine-  
40 I+ Iodine atom cation iodine+  
41 DCl Hydrochloric acid-d dcl  
42 HI Hydrogen iodide hi  
43 HI+ Hydrogen iodide cation hi+  
44 H2I+ Iodonium h2i+  
45 Fe Iron atom fe  
46 Xe Xenon atom xe  
47 NeH neon hydrogen neh  
48 XeH+ Xenon, protonated xeh+  
49 Co Cobalt atom cobalt  
50 Ni Nickel atom ni  
51 Li2+ lithium diatomic cation li2+  
52 NaLi- lithium sodium anion lina-  
53 Cu2 Copper diatomic cu2  
54 Al2 Aluminum diatomic al2  
55 BC+ boron monocarbide cation bc+  
56 SiC+ silicon monocarbide cation sic+  
57 CH3SiH3 methyl silane ch3sih3  
58 CP Carbon monophosphide cp  
59 CP+ carbon monophosphide cation cp+  
60 SiN Silicon nitride sin  
61 TiN Titanium mononitride tin  
62 SbN Antimony nitride sbn  
63 HCP Phosphaethyne hcp  
64 HPO Hydrogen phosphorus oxide hpo  
65 P2H4 Diphosphine p2h4  
66 CH3PH2 Methyl phosphine ch3ph2  
67 NaO- sodium oxide anion nao-  
68 BeS beryllium sulfide bes  
69 MgO magnesium oxide mgo  
70 MgS magnesium sulfide mgs  
71 AlO Aluminum monoxide alo  
72 BS boron sulfide bs  
73 AlS Aluminum sulfide als  
74 CS+ carbon monosulfide cation cs+  
75 CSe+ Carbon monoselenide cation cse+  
76 NS Mononitrogen monosulfide ns  
77 TeO Tellurium monoxide teo  
78 Te2 Tellurium diatomic te2  
79 NaOH sodium hydroxide naoh  
80 MgOH magnesium hydroxide mgoh  
81 CaOH Calcium monohydroxide caoh  
82 CH3O Methoxy radical ch3o  
83 CH3S thiomethoxy ch3s  
84 CH3SeH Methane selenol ch3seh  
85 H2ONH3 Water Ammonia Dimer h2onh3  
86 NaBr Sodium Bromide nabr  
87 LiI Lithium Iodide lii  
88 NaI Sodium Iodide nai  
89 KI Potassium Iodide ki  
90 BeF Beryllium monofluoride bef  
91 BeCl beryllium monochloride becl  
92 MgF Magnesium monofluoride mgf  
93 CaF Calcium monofluoride caf  
94 MgCl magnesium monochloride mgcl  
95 CaCl calcium monochloride cacl  
96 ZnF- Zinc monofluoride anion znf-  
97 ZnF+ Zinc monofluoride cation znf+  
98 BCl boron monochloride bcl  
99 AlI Aluminum monoiodide ali  
100 CCl carbon monochloride ccl  
101 NF nitrogen fluoride nf  
102 NCl+ nitrogen monochloride cation ncl+  
103 PF phosphorus monofluoride pf  
104 PCl phosphorus chloride pcl  
105 SbF Antimony monofluoride sbf  
106 SbCl Antimony monochloride sbcl  
107 IO Iodine monoxide io  
108 ClF- clorine monofluoride anion clf-  
109 BrCl+ bromine chloride cation brcl+  
110 IF Iodine monofluoride if  
111 ICl Iodine monochloride icl  
112 IBr Iodine monobromide ibr  
113 I2 Iodine diatomic i2  
114 I2+ Iodine diatomic cation i2+  
115 DOCl Hypochlorous acid-d docl  
116 HOI Hypoiodous acid hoi  
117 FHF Hydrogen difluoride fhf  
118 H2F2 Hydrogen fluoride dimer h2f2  
119 CH3Cl+ Methyl chloride cation ch3cl+  
120 CH3I methyl iodide ch3i  
121 SiH3I Silyl Iodide sih3i  
122 Ne2 Neon diatomic ne2  
123 C3H3 Propargyl radical propargyl  
124 C3H3- Propargyl anion c3h3-  
125 C3H3+ cyclopropenyl cation cpr+  
126 CuCN Copper cyanide cucn  
127 HCNN diazomethyl radical hcnn  
128 CH2NN diazomethane ch2nn  
129 C2H5N Aziridine c2h5n  
130 NH2BHNH2 diaminoborane nh2bhnh2  
131 CH3NHCH3 Dimethylamine ch3nhch3  
132 NH2CH2NH3+ diaminoethane, protonated pdam  
133 BO2 Boron dioxide bo2  
134 SiO2 silicon dioxide sio2  
135 SCTe Carbon sulfide Telluride scte  
136 PO2 Phosphorus dioxide po2  
137 TeO2 Tellurium Dioxide teo2  
138 CS2H+ Carbon disulfide, protonated cs2h+  
139 HNCO Isocyanic acid hnco  
140 HNNO nitrosoazane hnno  
141 HNO2 Nitrous acid hno2  
142 HCCOH ethynol hccoh  
143 CH3CO- Acetyl anion ch3co-  
144 NH3CHO+ Formamide, N-Protonated nh3cho+  
145 CH3OOH Methyl peroxide ch3ooh  
146 H2OH2CO water formaldehyde dimer h2oh2co  
147 CH3CH2OH Ethanol etoh  
148 CH3OCH3 Dimethyl ether meome  
149 CH3OHH2O methanol water dimer ch3ohh2o  
150 H2OCH3OH water methanol dimer h2och3oh  
151 FCN Cyanogen fluoride fcn  
152 ClCN chlorocyanogen clcn  
153 ICN Cyanogen iodide icn  
154 MgCl2 Magnesium dichloride mgcl2  
155 CaF2 Calcium difluoride caf2  
156 INO Nitrosyl iodide ino  
157 SiCl2 Dichlorosilylene sicl2  
158 FOO Dioxygen monofluoride radical foo  
159 ClOO chloroperoxy radical cloo  
160 ClS2 Sulfur chloride cls2  
161 NF2 Difluoroamino radical nf2  
162 F2O Difluorine monoxide f2o  
163 Cl2O Dichlorine monoxide cl2o  
164 I3- triiodide i3-  
165 BHF2 Difluoroborane bhf2  
166 BHCl2 Borane, dichloro- bhcl2  
167 CH2FI fluoroiodomethane ch2fi  
168 CH2ClI chloroiodomethane ch2cli  
169 CH2BrI bromoiodomethane ch2bri  
170 CH2I2 Diiodomethane ch2i2  
171 CH2CHF+ fluoroethene cation ch2chf+  
172 C2H3Cl Ethene, chloro- ch2chcl  
173 C2H3Br vinyl bromide c2h3br  
174 C2H3I Vinyl iodide c2h3i  
175 C2H5F fluoroethane c2h5f  
176 CH3CH2Cl Ethyl chloride c2h5cl  
177 CH3SiFH2 fluoromethylsilane ch3sifh2  
178 C2H5I Ethyl iodide c2h5i  
179 XeF2 Xenon difluoride xef2  
180 C4H6 Cyclobutene c822355  
181 C4H6 Methylenecyclopropane c6142730  
182 CH2CCHCH3 1,2-Butadiene butad12  
183 CH3CCCH3 2-Butyne c503173  
184 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
185 CH3CHCHCH3 2-Butene, (E)- bute2e  
186 CH3CHCHCH3 2-Butene, (Z)- bute2z  
187 B(CH3)3 trimethylborane bme3  
188 C(CH3)3 Tert-butyl radical tbutyl  
189 CH2CH(CH3)2 Isobutyl radical isobutyl  
190 CH3CHCH2CH3 2-Butyl radical butyl2  
191 CH3CH(CH3)CH3 Isobutane isobutane  
192 SiH(CH3)3 trimethylsilane trimsi  
193 P4 Phosphorus tetramer p4  
194 C3H3N acrylonitrile ch2chcn  
195 C3H7N Cyclopropylamine cpram  
196 C3H7N Azetidine azet  
197 CH3CH(NH2)CH3 2-Propanamine pram2  
198 N(CH3)3 Trimethylamine trimeam  
199 Li2O2 dilithium dioxide li2o2  
200 B2O2 Diboron dioxide b2o2  
201 CO3 Carbon trioxide co3  
202 NO3 Nitrogen trioxide no3  
203 TeO3 Tellurium trioxide teo3  
204 C2H2CO cyclopropenone c2h2co  
205 HCCCHO 2-propynal hcccho  
206 C2H2O2+ Ethanedial cation c2h2o2+  
207 H2CS3 thiocarbonic acid h2cs3  
208 C2H3NO Nitrosoethylene c2h3no  
209 CH3ONO Methyl nitrite ch3ono  
210 C3H4O 2-Propyn-1-ol c107197  
211 C3H4O Cyclopropanone cpone  
212 C3H4O Methylketene c6004440  
213 NH2CONH2+ Urea cation urea+  
214 NH2CSNH2 Thiourea thiourea  
215 CH3COOH Acetic acid ch3cooh  
216 CH3OCHO methyl formate ch3ocho  
217 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
218 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
219 HCOOHH2O Formic acid water dimer hcoohh2o  
220 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
221 CH3CONH2 Acetamide acetamide  
222 C3H6O Propylene oxide prox  
223 CH3COCH3 Acetone acetone  
224 C3H6S Thietane thietane  
225 C3H6S Thiirane, methyl- methiirane  
226 C2H6O2 1,2-Ethanediol ethdiol  
227 CH3SOCH3 Dimethyl sulfoxide dmso  
228 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
229 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
230 CH3COHCH3+ acetone, protonated acetoneh+  
231 CH3CHOHCH3 Isopropyl alcohol isoproh  
232 C3H7SH 1-Propanethiol prsh  
233 CH3CHSHCH3 2-Propanethiol isoprsh  
234 CH3SCH2CH3 Ethane, (methylthio)- etsme  
235 H2OCH3OCH3 water dimethylether dimer h2och3och3  
236 Na2F2 Sodium Fluoride Dimer na2f2  
237 Na2Cl2 Disodium dichloride na2cl2  
238 C2F2 difluoroacetylene c2f2  
239 C2Cl2 dichloroacetylene c2cl2  
240 ClNO2 Nitryl chloride clno2  
241 N2F2 (Z)-Difluorodiazene n2f2_z  
242 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
243 CCl2O Phosgene cl2co  
244 AlF2Cl Aluminum chloride difluoride alclf2  
245 AlFCl2 Aluminum dichloride fluoride alcl2f  
246 AlCl3 Aluminum trichloride alcl3  
247 AlBr3 Aluminum Bromide albr3  
248 ClO3 Chlorine trioxide clo3  
249 BrO3- Bromate anion bro3-  
250 CF3 Trifluoromethyl radical cf3  
251 CCl3 Trichloromethyl radical ccl3  
252 PF3 Phosphorus trifluoride pf3  
253 PCl3 Phosphorus trichloride pcl3  
254 SbF3 Antimony Trifluoride sbf3  
255 SbCl3 Antimony Trichloride sbcl3  
256 AsBr3 Arsenic tribromide asbr3  
257 NI3 Nitrogen triiodide ni3  
258 PI3 Phosphorus triiodide pi3  
259 ClSSCl Disulfur dichloride s2cl2  
260 IF3 iodone trifluoride if3  
261 CHCl3 Chloroform chcl3  
262 SiHCl3 Trichlorosilane sihcl3  
263 CHF2I difluoroiodomethane chf2i  
264 CHFClI fluorochloroiodomethane chfcli  
265 CHCl2I dichloroiodomethane chcl2i  
266 CHI3 Iodoform chi3  
267 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
268 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
269 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
270 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
271 C2H2Br2 1,1-dibromoethene c2h2br2  
272 CH2FCHO Fluoroacetaldehyde ch2fcho  
273 CH3COF Acetyl fluoride ch3cof  
274 CH3COCl Acetyl Chloride ch3cocl  
275 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
276 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
277 CH2CFCH3 2-fluoropropene 2fpro  
278 C3H9O+ trimethyl oxonium cation c3h9o+  
279 C5H6 1,3-Cyclopentadiene c542927  
280 C5H6 1-Buten-3-yne, 2-methyl- c78808  
281 C5H6 3-Penten-1-yne, (E)- c2004695  
282 C5H6 3-Penten-1-yne, (Z)- c1574409  
283 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
284 C5H6 Cyclopropylacetylene c6746947  
285 C5H7 1,3-pentadienyl radical pdyl  
286 C5H8 1,2-Butadiene, 3-methyl- c598254  
287 C5H8 1,2-Pentadiene c591957  
288 C5H8 1,3-Butadiene, 2-methyl- c78795  
289 C5H8 1,3-Pentadiene, (E)- c2004708  
290 C5H8 2,3-Pentadiene c591968  
291 C5H8 Cyclobutane, methylene- c1120565  
292 C5H8 Cyclopentene c142290  
293 CH3CCCH2CH3 2-Pentyne 2pentyne  
294 C5H10 1-Butene, 2-methyl- c563462  
295 C5H10 2-Butene, 2-methyl- c513359  
296 C5H10 2-Pentene, (E)- c646048  
297 C5H10 2-Pentene, (Z)- c627203  
298 C5H10 Cyclopentane c287923  
299 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
300 C5H11 2-Methylbut-2-yl radical c4348350  
301 C5H12 Butane, 2-methyl- buta2  
302 C5H12 Pentane pentane  
303 C5H12 Propane, 2,2-dimethyl- neopentane  
304 N2O3 Dinitrogen trioxide n2o3  
305 C2H3N3 1H-1,2,4-Triazole c288880  
306 C3H4N2 1H-Pyrazole 1hpyraz  
307 C4H5N (E)-2-Butenenitrile c627269  
308 C4H5N (Z)-2-Butenenitrile c1190767  
309 C4H5N 2H-pyrrole pyrrole2  
310 C4H5N 3H-pyrrole pyrrole3  
311 C4H5N Cyclopropanecarbonitrile c5500210  
312 CH2CHCH2CN Allylcyanide ch2chch2cn  
313 C3H6N2 3-Aminopropionitrile c151188  
314 C5H8 Bicyclo[2.1.0]pentane c185944  
315 C5H8 Spiropentane c157404  
316 C4H9N Cyclobutylamine cbam  
317 C3H10N2 1,2-Diaminopropane diampr12  
318 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
319 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
320 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
321 CaCO3 Calcium Carbonate caco3  
322 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
323 H2SO4 Sulfuric acid h2so4  
324 CH3C(O)OO acetyl peroxy radical ch3coo2  
325 CH3NO3 Methyl nitrate ch3no3  
326 C4H4O Furan furan  
327 C4H4O+ Furan cation furan+  
328 C4H4S Thiophene furans  
329 C3H4O2 β–Propiolactone beta  
330 C3H4O2 2-Propenoic acid propenoic2  
331 CH2CHCONH2 Acrylamide c79061  
332 CH5N3S Hydrazinecarbothioamide c79196  
333 C4H6O Cyclobutanone cbutone  
334 C4H6O Furan, 2,3-dihydro- furan23h  
335 CHOCHCHCH3 2-Butenal butenal2  
336 C4H6S Thiophene, 2,3-dihydro- thiop23h  
337 C2H6N2O Urea, methyl- c598505  
338 C3H6O2 1,3-Dioxolane dioxolane  
339 C3H7NO Propanamide propanam  
340 C2H3OC2H5 Ethene, ethoxy- c109922  
341 C4H8O Furan, tetrahydro- thf  
342 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
343 CH3COCH2CH3 2-Butanone buta2one  
344 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
345 CHOCH2CH2CH3 Butanal butanal  
346 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
347 C3H8O2 Methane, dimethoxy- c109875  
348 C3H8O2 Propylene glycol c57556  
349 C3H8S2 1,3-Propanedithiol c109808  
350 C4H10O 1-Propanol, 2-methyl- c78831  
351 C4H10O 2-Butanol, (.+/-.)- butanol2  
352 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
353 C4H10O Ethoxy ethane etoet  
354 C4H10O Propane, 2-methoxy- c598538  
355 C4H10O+ 1-Butanol cation butanol1+  
356 C2H5SC2H5 Diethyl sulfide etset  
357 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
358 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
359 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
360 FNO3 Fluorine nitrate fno3  
361 ClFO3 Perchloryl fluoride clfo3  
362 SO2Cl2 Sulfuryl chloride so2cl2  
363 F3NO Nitrogen trifluoride oxide f3no  
364 F3PO Phosphoryl fluoride pf3o  
365 Cl3PO Phosphoryl chloride pcl3o  
366 CF4 Carbon tetrafluoride cf4  
367 SiF4 Silicon tetrafluoride sif4  
368 CFCl3 Trichloromonofluoromethane cfcl3  
369 CCl4 Carbon tetrachloride ccl4  
370 CCl4+ Carbon tetrachloride cation ccl4+  
371 SiCl4 Silane, tetrachloro- sicl4  
372 CF3I trifluoroiodomethane cf3i  
373 CCl3I trichloroiodomethane ccl3i  
374 CFClBrI fluorochlorobromoiodomethane cfclbri  
375 CF2I2 difluorodiiodomethane cf2i2  
376 CCl2I2 dichlorodiiodomethane ccl2i2  
377 CBr3I tribromoiododmethane cbr3i  
378 CI4 tetraiodomethane ci4  
379 SiI4 silicon tetraiodide sii4  
380 CHClCCl2 Trichloroethylene chclccl2  
381 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
382 HSO3F Fluorosulfonic acid hso3f  
383 CHClCCHCl 1,3-dichloroallene chclcchcl  
384 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
385 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
386 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
387 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
388 NH3BCl3 Amminetrichloroboron nh3bcl3  
389 C3H5ClO Oxirane, (chloromethyl)- c106898  
390 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
391 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
392 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
393 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
394 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
395 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
396 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
397 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
398 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
399 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
400 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
401 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
402 C4H9F 1-fluorobutane butaf1  
403 CH3CHFCH2CH3 2-fluorobutane butaf2  
404 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
405 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
406 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
407 XeF4 Xenon tetrafluoride xef4  
408 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
409 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
410 C6H5 phenyl phenyl  
411 C6H6 2,4-Hexadiyne hexadiyne  
412 C6H6 3,4-Dimethylenecyclobutene cb34m  
413 C6H6 Benzene benzene  
414 C6H6+ Benzene cation c6h6+  
415 C6H8 (E)-hexa-1,3,5-triene c821078  
416 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
417 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
418 C6H8 1,3-Cyclohexadiene cyhexadiene13  
419 C6H8 1,4-Cyclohexadiene cyhexadiene14  
420 C6H8 3-Methylenecyclopentene c930267  
421 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
422 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
423 C6H10 1,3-Hexadiene, (E)- hexdi13e  
424 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
425 C6H10 1,4-Hexadiene, (E)- hexdi14t  
426 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
427 C6H10 1-Butyne, 3,3-dimethyl- c917920  
428 C6H10 1-Hexyne hexyne1  
429 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
430 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
431 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
432 C6H10 2-Hexyne c764352  
433 C6H10 Cyclopentene, 1-methyl- c693890  
434 C6H10 Cyclopentene, 3-methyl- c1120623  
435 C6H10 Cyclopentene, 4-methyl- c1759815  
436 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
437 C6H12 (E)-3-methylpent-2-ene c616126  
438 C6H12 (Z)-3-methylpent-2-ene c922623  
439 C6H12 2,3-dimethyl-but-2-ene tmeet  
440 C6H12 3-methylenepentane c760214  
441 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
442 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
443 C6H12 Cyclopentane, methyl- c96377  
444 C6H12 Ethylcyclobutane c4806615  
445 C6H14 Butane, 2,2-dimethyl- buta22  
446 C6H14 Hexane hexane  
447 C6H14 Pentane, 2-methyl- penta2  
448 C6H14 Pentane, 3-methyl- penta3  
449 C4N2 2-Butynedinitrile c4n2  
450 C3H3N3 1,3,5-Triazine triazine135  
451 CH3N5 5-Aminotetrazole c4418615  
452 C4H4N2 1,3-Diazine diazine13  
453 C4H4N2 Pyridazine pyridazine  
454 C4H4N2 Succinonitrile c110612  
455 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
456 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
457 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
458 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
459 C5H5N E-2,4-pentadienenitrile bdcn  
460 C5H5N Pyridine pyridine  
461 C6H6 Fulvene fulvene  
462 C4H6N2 1H-Imidazole, 2-methyl- c693981  
463 C5H7N (E)-2-Pentenenitrile c26294984  
464 C5H7N (E)-3-Pentenenitrile c16529661  
465 C5H7N (Z)-2-Pentenenitrile c25899507  
466 C5H7N 1H-Pyrrole, 1-methyl- c96548  
467 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
468 C5H9N Butanenitrile, 2-methyl- c18936179  
469 C5H9N Pentanenitrile c110598  
470 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
471 C5H11N Cyclopentanamine cypentam  
472 C4H12N2 1,2-Butanediamine c4426486  
473 C4H12N2 2-Methyl-1,2-propanediamine c811938  
474 Li2CO3 Lithium Carbonate li2co3  
475 C2O4-- oxalate anion c2o4  
476 N2O4 Dinitrogen tetroxide n2o4  
477 C4H4O2 2(5H)-Furanone furanone  
478 C4H4O2 2-Oxetanone, 4-methylene- c674828  
479 C2H4N2O2 Oxalamide oxalamide  
480 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
481 C3H4S3 1,3-Dithiolane-2-thione c822388  
482 C2H4O4 Formic acid dimer fadimer  
483 C4H5NO 3-Methylisoxazole isox3m  
484 C4H5NO Isoxazole, 5-methyl- c5765446  
485 C4H5NS 4-Methylthiazole c693958  
486 C5H6S Thiophene, 2-methyl- c554143  
487 C5H6S Thiophene, 3-methyl- c616444  
488 C4H6O2 2-Propenoic acid, methyl ester c96333  
489 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
490 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
491 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
492 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
493 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
494 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
495 CH6N4S Carbonothioic dihydrazide thiacarb  
496 C2H6N2O2 (E)-Azodioxymethane c37765154  
497 C2H6N2O2 Dimethylnitroamine c4164287  
498 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
499 C2H6O3S Sulfurous acid, dimethyl ester c616422  
500 C4H7NO 2-Pyrrolidinone c616455  
501 C4H7NO Methacrylamide c79390  
502 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
503 HCONH2CN2H4 formamide aminomethanimine dimer d13  
504 CH3CH(CH3)ONO Isopropyl nitrite c541424  
505 NH2COOC2H5 Urethane urethane  
506 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
507 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
508 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
509 NH2CONHC2H5 Urea, ethyl- c625525  
510 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
511 C4H8O2 1,4-Dioxane dioxan14  
512 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
513 C4H8OS s-Ethyl thioacetate c625605  
514 C3H8O3 1,2,3-Propanetriol glycerin  
515 C3H8O2S (Methylsulfonyl)ethane c594434  
516 C4H9NO Butanamide c541355  
517 C4H9NO Propanamide, 2-methyl- c563837  
518 C5H10O 2-Butanone, 3-methyl- c563804  
519 C5H10O 2H-Pyran, tetrahydro- c142687  
520 C5H10O 2-Pentanone mpk  
521 C5H10O Cyclopentanol c96413  
522 C5H10O Oxetane, 3,3-dimethyl- c6921353  
523 C5H10S 3-Ethylthio-1-propene c5296628  
524 C5H10S Cyclopentanethiol c1679078  
525 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
526 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
527 C4H10O2 1,1-Dimethoxyethane c534156  
528 C4H10O2 1,3-Butanediol budiol13  
529 C4H10O2 1,4-Butanediol budiol14  
530 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
531 C4H10OS Diethyl sulfoxide c70291  
532 C4H10S2 1,4-Butanedithiol budisl14  
533 C4H11NO Diethylhydroxylamine c3710847  
534 C5H12O 1-Butanol, 2-methyl- c137326  
535 C5H12O 1-Butanol, 3-methyl- c123513  
536 C5H12O 1-Pentanol pentanol1  
537 C5H12O 2-Butanol, 3-methyl- c598754  
538 C5H12O 2-Pentanol peol2  
539 C5H12O Butane, 1-methoxy- meobu  
540 C5H12O Propane, 1-ethoxy- proet  
541 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
542 C5H12S 1-Butanethiol, 2-methyl- c1878188  
543 C5H12S 1-Butanethiol, 3-methyl- c541311  
544 C5H12S 1-Pentanethiol c110667  
545 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
546 C5H12S 2-Butanethiol, 2-methyl- c1679090  
547 C5H12S 2-Butanethiol, 3-methyl- c2084186  
548 C5H12S Butane, 1-(methylthio)- c628295  
549 C5H12S Ethyl propyl sulfide c4110503  
550 C5H12S Propane, 2-(ethylthio)- c5145993  
551 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
552 CF3CN Acetonitrile, trifluoro- cf3cn  
553 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
554 B2F4 Diboron tetrafluoride b2f4  
555 C2F4 Tetrafluoroethylene c2f4  
556 C2F4+ Tetrafluoroethylene cation c2f4+  
557 C2FCl3 fluorotrichloroethene c2fcl3  
558 C2Cl4 Tetrachloroethylene c2cl4  
559 PF5 Phosphorus pentafluoride pf5  
560 PCl5 Phosphorus pentachloride pcl5  
561 SbCl5 Antimony pentachloride sbcl5  
562 IF5 pentafluoroiodine if5  
563 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
564 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
565 C4H8Cl2 1,4-Dichlorobutane c110565  
566 C4H8Cl2 Butane, 1,2-dichloro- c616217  
567 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
568 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
569 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
570 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
571 C5H11Cl Pentane, 1-chloro- pencl1  
572 C6H5CH2 benzyl radical benzyl  
573 C6H5CH3 toluene toluene  
574 C7H8 cycloheptatriene cht  
575 C7H8 Quadricyclane qucy  
576 C7H16 3-methylhexane hex3m  
577 C7H16 heptane heptane  
578 C6H7N 2-Methylpyridine mp  
579 C6H5NH2 aniline aniline  
580 N2O5 Dinitrogen pentoxide n2o5  
581 C4H2O3 Maleic Anhydride malan  
582 C6H5O phenoxy radical phenoxy  
583 C5H5NO 2(1H)-Pyridinone c72762006  
584 C5H5NO 2(3H)-Pyridinone c9000048  
585 C5H5NO 2(5H)-Pyridinone c9000037  
586 C5H5NO 2-Pyridinol c109104  
587 C5H5NO 3(2H)-Pyridinone c9000004  
588 C5H5NO 3(4H)-Pyridinone c9000026  
589 C5H5NO 3(6H)-Pyridinone c9000015  
590 C5H5NO 3-Pyridinol c109002  
591 C5H5NO 4(1H)-Pryidinone c9000060  
592 C5H5NO 4(3H)-Pryidinone c9000059  
593 C5H5NO 4-Pyridinol c626642  
594 C6H5OH phenol phenol  
595 C6H6O 2,4-Cyclohexadienone c24599573  
596 C6H5SH Benzenethiol phsh  
597 C4H8O2S Sulfolane sulfolane  
598 CH(C2H3)3 trivinyl methane tvm  
599 C6H12O hexanal c6h12o  
600 CF3COCl trifluoroacetyl chloride cf3cocl  
601 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
602 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
603 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
604 CCl3CHCl2 pentachloroethane ccl3chcl2  
605 C6H5CCH phenylacetylene phac  
606 C6H5CHCH2 Styrene styrene  
607 C8H8 cubane cubane  
608 C8H8 cyclooctatetraene cot  
609 C6H5CH2CH3 Ethylbenzene etbz  
610 CH3C6H4CH3 meta-xylene mxylene  
611 CH3C6H4CH3 paraxylene pxylene  
612 C8H16 cyclooctane cyclooct  
613 C8H18 Octane c8h18  
614 C4O4-- squarate dianion c4o4--  
615 S8 Octasulfur s8  
616 C4H4N2O2 Uracil uracil  
617 C6H5OCH3 Anisole anisole  
618 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
619 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
620 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
621 C2F6 hexafluoroethane c2f6  
622 IF7 Iodine heptafluoride if7  
623 C6H4F2 metadifluorobenzene mdfb  
624 C9H12 n-propyl benzene prbz  
625 C6H5NO2 Nitrobenzene c6h5no2  
626 C10H16 adamantane adamantane  
627 C6N4- tetracyanoethylene anion tcne-  
628 C3F8 perfluoropropane c3f8  
629 Fe(CO)5 Iron pentacarbonyl ipc  
630 Fe(C5H5)2 ferrocene fecp2  
631 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
632 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
633 C12H8 Acenaphthylene acenaph  
634 C12H10 biphenyl biphenyl  
635 C6H12O6 Inositol inositol  
636 C6F6 hexafluorobenzene c6f6  
637 C13H10 Fluorene fluorene  
638 C14H10 Anthracene anth  
639 C14H10 Phenanthrene phenanthrene  
640 C18H12 Tetracene tetracene  
641 C60 Buckminsterfullerene c60