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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 B2PLYP /6-31G*

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count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 D2 Deuterium diatomic 1ΣgD∞h
4 H2 Hydrogen diatomic 1ΣgD∞h
5 H2- hydrogen diatomic anion 2Σu+D∞h
6 H2+ Hydrogen cation 2Σg+D∞h
7 HD Deuterium hydride 1ΣgD∞h
8 H3+ hydrogen trimer cation 1A1'D3h
9 He Helium atom 1SKh
10 He Helium atom   
11 He+ Helium atom cation 2SKh
12 HeH Helium hydride 2ΣC∞v
13 He2+ helium diatomic cation 2ΣuD∞h
14 Li Lithium atom 2SKh
15 Li- Lithium atom anion 1SKh
16 Li+ Lithium atom cation 1SKh
17 Na+ Sodium atom cation 1SKh
18 K Potassium atom 2SKh
19 Cu Copper atom 2SKh
20 LiH Lithium Hydride 1ΣC∞v
21 LiH- lithium hydride anion 2ΣC∞v
22 LiH+ lithium hydride cation 2ΣC∞v
23 NaH sodium hydride 1ΣC∞v
24 NaH- sodium hydride anion 2ΣC∞v
25 NaH+ sodium hydride cation 2ΣC∞v
26 KH Potassium hydride 1ΣC∞v
27 CuH Copper monohydride 1ΣC∞v
28 Be Beryllium atom 1SKh
29 Be+ Beryllium atom cation 2SKh
30 Mg Magnesium atom 1SKh
31 Ca Calcium atom 1SKh
32 Zn Zinc atom 1SKh
33 BeH beryllium monohydride 2ΣC∞v
34 BeH- berylium monohydride anion 1ΣC∞v
35 BeH+ beryllium monohydride cation 1ΣC∞v
36 MgH magnesium monohydride 2ΣC∞v
37 MgH- magnesium monohydride anion 1ΣC∞v
38 MgH+ magnesium monohydride cation 1ΣC∞v
39 CaH Calcium monohydride 2ΣC∞v
40 TiH Titanium monohydride 4ΦC∞v
41 ZnH Zinc monohydride 2ΣC∞v
42 ZnH+ Zinc, protonated   
43 BeH2 beryllium dihydride 1ΣgD∞h
44 BeH2+ Beryllium dihydride cation   
45 MgH2 magnesium dihydride 1ΣgD∞h
46 ZnH2 Zinc hydride 1ΣgD∞h
47 B Boron atom 2PKh
48 Al Aluminum atom 2PKh
49 Al- Aluminum atom anion 3PKh
50 Al+ Aluminum atom cation 1SKh
51 Sc Scandium atom 2DKh
52 Sc+ Scandium cation 3DKh
53 Ga Gallium atom 2P 
54 Ga- Gallium atom anion 3POh
55 Ga+ Gallium atom cation 1S 
56 BH Boron monohydride 1ΣC∞v
57 BH Boron monohydride 3ΠC∞v
58 BH- boron monohydride anion 2ΠC∞v
59 BH+ boron monohydride cation 2ΣC∞v
60 AlH aluminum monohydride 1ΣC∞v
61 AlH- aluminum monohydride anion 2ΠC∞v
62 AlH+ aluminum monohydride cation 2ΣC∞v
63 ScH Scandium monohydride 1ΣC∞v
64 ScH+ Scandium monohydride cation 2ΣC∞v
65 GaH Gallium monohydride 1ΣC∞v
66 GaH+ Gallium monohydride cation 2ΣC∞v
67 BH2 boron dihydride 2A1C2v
68 AlH2 aluminum dihydride 2A1C2v
69 AlH2- aluminum dihydride anion 1A1C2v
70 AlH2+ aluminum dihydride cation 1ΣgD∞h
71 BH3 boron trihydride 1A1'D3h
72 BH3+ boron trihydride cation 2B2C2v
73 BH3+ boron trihydride cation  C2v
74 AlH3 aluminum trihydride 1A1'D3h
75 AlH3- aluminum trihydride anion 2A2"D3h
76 AlH3- aluminum trihydride anion  C3v
77 AlH3+ aluminum trihydride cation 2ED3h
78 ScH3 Scandium trihydride 1A1'D3h
79 ScH3 Scandium trihydride 1A1C3v
80 BH4 borohydride 2B2C2v
81 BH4- borohydride anion 1A1Td
82 AlH4- Aluminum tetrahydride anion 1A1Td
83 C Carbon atom 3P0Kh
84 C- Carbon atom anion 2DKh
85 Si Silicon atom 3PKh
86 Si Silicon atom 1SKh
87 Si- Silicon atom anion 4SKh
88 Ti Titanium atom 3FKh
89 Ge Germanium atom 3PKh
90 Ge- Germanium anion 4SKh
91 Ge+ Germanium cation 2PKh
92 CH Methylidyne 2Π1/2C∞v
93 CH- methylidyne anion 3ΣC∞v
94 SiH Silylidyne 2ΠC∞v
95 SiH- silicon monohydride anion 3ΣC∞v
96 SiH+ silicon monohydride cation 1ΣC∞v
97 GeH germylidene 2ΠC∞v
98 GeH+ Germaniun monohyrdide cation 1ΣC∞v
99 CH2 Methylene 3B1C2v
100 CH2 Methylene 3ΣGD∞h
101 CH2 Methylene 1A1C2v
102 CH2- methylene anion 2B1C2v
103 CH2+ methylene cation 2A1C2v
104 CH2+ methylene cation 2ΠD∞h
105 SiH2 silicon dihydride 1A1C2v
106 SiH2 silicon dihydride 3B1C2v
107 SiH2- silicon dihydride anion 2B1C2v
108 SiH2+ silicon dihydride cation 2A1C2v
109 GeH2 germylene 1A1C2v
110 CH3 Methyl radical 2A1D3h
111 CH3- methyl anion 1A1C3v
112 CH3+ methyl cation 1A1'D3h
113 SiH3 Silyl radical 2A1C3v
114 SiH3- Silyl anion 1A1C3v
115 SiH3+ Silyl cation 1A1'D3h
116 GeH3 Germyl radical 2A1C3v
117 GeH3+ germyl cation 1A1'D3h
118 CH4 Methane 1A1Td
119 CH4- Methane anion 2A1Td
120 CH4- Methane anion 2A1C3v
121 CH4+ Methane cation 2B1C2v
122 SiH2D2 silane-d2   
123 SiH4 Silane 1A1Td
124 SiH4+ Silane cation 2B1C2v
125 GeH4 Germane 1A1Td
126 SiH5+ Silane, protonated   
127 N Nitrogen atom 4SKh
128 P Phosphorus atom 4SKh
129 V Vanadium atom 4FKh
130 V+ Vanadium atom cation 5DKh
131 As Arsenic atomic 4SKh
132 As- Arsenic anion 3PKh
133 As+ Arsenic cation 3PKh
134 NH Imidogen 3Σ-C∞v
135 NH Imidogen 1Σ+C∞v
136 NH- Imidogen anion 2ΠC∞v
137 NH+ imidogen cation 2ΠC∞v
138 PH phosphorus monohydride 3Σ-C∞v
139 PH phosphorus monohydride 1ΔC∞v
140 PH- phosphorus monohydride anion 2ΠC∞v
141 PH+ phosphorus monohydride cation 2ΠC∞v
142 AsH Arsenic monohydride 3ΣC∞v
143 ND2 Amidogen-d2 2B1C2v
144 NH2 Amino radical 2B1C2v
145 NH2- amino anion 1A1C2v
146 NH2+ Amino cation 3B1C2v
147 NH2+ Amino cation 1A1C2v
148 PH2 Phosphino radical 2B1C2v
149 PH2- Phosphino anion 1A1C2v
150 PH2+ Phosphino cation 1A1C2v
151 AsH2 Arsenic dihydride 2A1C2v
152 ND3 Ammonia-d3 1A1C3v
153 NH3 Ammonia 1A1C3v
154 NH3- Ammonia anion 2A1C3v
155 NH3+ ammonia cation 2A2"D3h
156 PH3 Phosphine 1A1C3v
157 PH3+ Phosphine cation 2A1C3v
158 AsH3 Arsine 1A1C3v
159 AsH3+ Arsine cation 2A1C3v
160 AsH4+ Arsonium   
161 NH4 Ammonium radical   
162 NH4+ ammonium cation 1A1Td
163 PH4 Phosphoranyl radical   
164 PH4+ phosphonium cation   
165 O Oxygen atom 3SKh
166 S Sulfur atom 3PKh
167 S Sulfur atom   
168 S- Sulfur atom anion 2PKh
169 S+ Sulfur atom cation 4SKh
170 Se Selenium atom 3PKh
171 Se- Selenium atom anion 2PKh
172 Se+ Selenium atom cation 4SKh
173 DO Hydroxyl-d 2ΠC∞v
174 OH Hydroxyl radical 2ΠC∞v
175 OH- hydroxide anion 1ΣC∞v
176 OH+ hydoxyl cation 3ΣC∞v
177 OH+ hydoxyl cation 3ΠC∞v
178 DS Mercapto-d 2ΠC∞v
179 HS Mercapto radical 2ΠC∞v
180 HS- mercapto anion 1ΣC∞v
181 HS+ sulfur monohydride cation 3ΣC∞v
182 HS+ sulfur monohydride cation 1ΠC∞v
183 CrH Chromium hydride 6ΣC∞v
184 CrH+ Chromium hydride cation 5ΣC∞v
185 HSe Selenium monohydride 2ΠC∞v
186 HSe- selenium monohydride anion 1ΣC∞v
187 HSe+ selenium monohydride cation 3ΣC∞v
188 HSe+ selenium monohydride cation 1ΣC∞v
189 D2O Deuterium oxide 1A1C2v
190 H2O Water 1A1C2v
191 H2O- water anion 2A1C2v
192 H2O- water anion 2A'Cs
193 H2O+ water cation 2B1C2v
194 HDO Water-d1 1A1C2v
195 D2S Hydrogen sulfide-d2 1A1C2v
196 H2S Hydrogen sulfide 1A1C2v
197 H2S+ Hydrogen sulfide cation 2B1C2v
198 H2Se Hydrogen selenide 1A1C2v
199 H2Se+ Hydrogen selenide cation 2B1C2v
200 H3O+ hydronium cation 1A1C3v
201 H3S+ Sulfonium cation 1A1C3v
202 H3Se+ Hydrogen Selenide, protonated 1A1C3v
203 F Fluorine atom 2PKh
204 F- Fluorine atom anion 1SKh
205 F+ Fluorine atom cation 3SKh
206 F+ Fluorine atom cation 1DKh
207 Cl Chlorine atom 2PKh
208 Cl- Chlorine atom anion 1SKh
209 Cl+ Chlorine atom cation 3PKh
210 Cl+ Chlorine atom cation 1DKh
211 Br Bromine atom 2PKh
212 Br- Bromine atom anion 1SKh
213 Br+ Bromine atom cation 3PKh
214 DF Hydrofluoric acid-d 1ΣC∞v
215 HF Hydrogen fluoride 1ΣC∞v
216 HF- hydrogen fluoride anion 2ΣC∞v
217 HF+ hydrogen fluoride cation 2ΠC∞v
218 DCl Hydrochloric acid-d 1ΣC∞v
219 HCl Hydrogen chloride 1ΣC∞v
220 HCl- hydrogen chloride anion 2ΣC∞v
221 HCl+ hydrogen chloride cation 2ΠC∞v
222 HBr hydrogen bromide 1ΣC∞v
223 HBr- hydrogen bromide anion 2ΣC∞v
224 HBr+ hydrogen bromide cation 2ΠC∞v
225 H2F+ dihydrogen fluoride cation 1A1C2v
226 H2Cl+ dihydrogen monochloride cation 1A1C2v
227 H2Br+ protonated hydrogen bromide 2A1C2v
228 Ne Neon atom 1SKh
229 Ne Neon atom   
230 Ar Argon atom 1SKh
231 Fe Iron atom 5DKh
232 Kr Krypton atom 1SKh
233 Kr+ Krypton cation 2PKh
234 HeLi+ Helium Lithium cation   
235 NeH neon hydrogen 2ΣC∞v
236 ArH+ Argon hydride cation 1ΣC∞v
237 KrH+ Protonated Krypton 1ΣC∞v
238 H2Ar H2 Ar dimer 1ΣC∞v
239 Li2 Lithium diatomic 3ΣuD∞v
240 Li2- lithium diatomic anion 2ΣuD∞h
241 Li2+ lithium diatomic cation 2ΣgD∞h
242 NaLi lithium sodium 1ΣC∞v
243 NaLi- lithium sodium anion 2ΣC∞v
244 NaLi+ lithium sodium cation 2ΣC∞v
245 Na2 Sodium diatomic 1ΣgD∞h
246 Na2- sodium diatomic anion 2ΣuD∞h
247 Na2+ sodium diatomic cation 2ΣgD∞h
248 NaK+ Sodium Potassium diatomic cation 1
249 Cu2 Copper diatomic 1ΣgD∞h
250 Be2 Beryllium diatomic 1ΣgD∞h
251 Be2- Beryllium diatomic anion 2ΠuD∞h
252 Be2+ Beryllium diatomic cation 2ΣuD∞h
253 BeMg Beryllium Magnesium 1ΣC∞v
254 Mg2 Magnesium diatomic 1ΣgD∞h
255 Mg2- magnesium diatomic anion 2ΠUD∞h
256 Mg2+ magnesium diatomic cation 2ΣuD∞h
257 LiB Lithium boride 3ΠC∞v
258 LiAl Lithium Aluminum   
259 NaAl Sodium aluminum 1ΣC∞v
260 BeB Beryllium monoboride 2ΠC∞v
261 B2 Boron diatomic 3ΣgD∞h
262 B2 Boron diatomic 1ΣgD∞h
263 B2 Boron diatomic 5ΣuD∞h
264 B2- Boron diatomic anion 4ΣgD∞h
265 B2+ Boron diatomic cation 2ΠD∞h
266 BAl Boron Aluminum 3ΣC∞v
267 Al2 Aluminum diatomic 3ΣgD∞h
268 Al2- aluminum diatomic anion 4ΣgD∞h
269 Al2+ aluminum diatomic cation 2ΣgD∞h
270 BGa Boron Gallium 3ΣC∞v
271 AlGa Aluminum Gallium 3ΣC∞v
272 AlGa Aluminum Gallium 1ΣC∞v
273 Ga2 Gallium diatomic 3Piu 
274 HBBH Diborane(2) 3ΣGD∞h
275 LiBH4 Lithium borohydride 1A1C3v
276 B2H4 Diborane(4) D2d 1A1D2d
277 HBHHBH Diborane(4) C2V 1A1C2v
278 B2H6 Diborane 1AgD2h
279 B2H6+ Diborane cation   
280 Al2H6 dialane 1AGD2h
281 Ga2H6 digallane 1AGD2h
282 BeC Beryllium Carbide 3Σ-C∞v
283 BeC Beryllium Carbide   
284 CaC Calcium monocarbide   
285 BC boron monocarbide 4Σ-C∞v
286 BC- boron monocarbide anion 3ΠuC∞v
287 BC- boron monocarbide anion 1Σg+C∞v
288 BC+ boron monocarbide cation 3ΣC∞v
289 BC+ boron monocarbide cation 1ΣC∞v
290 AlC Aluminum carbide 4ΣC∞v
291 BSi Boron silicide 4ΣC∞v
292 BSi Boron silicide 2ΣC∞v
293 C2 Carbon diatomic 1Σg+D∞h
294 C2 Carbon diatomic 3ΠuD∞h
295 C2- carbon diatomic anion 2ΣgD∞h
296 C2+ carbon diatomic cation 4ΣgD∞h
297 SiC silicon monocarbide 3ΣC∞v
298 SiC silicon monocarbide 1ΣC∞v
299 SiC- silicon monocarbide anion 2ΣgC∞v
300 SiC+ silicon monocarbide cation 2ΠC∞v
301 Si2 Silicon diatomic 3ΣgD∞h
302 Si2 Silicon diatomic 1ΣgD∞h
303 Si2- silcon diatomic anion 2ΣgD∞h
304 Si2+ silcon diatomic cation 2ΠD∞h
305 GeC Germanium monocarbide 1ΣC∞v
306 SiGe Silicon Germanium   
307 C2H Ethynyl radical 2ΣC∞v
308 C2H Ethynyl radical   
309 C2H- Ethynyl anion 1ΣC∞v
310 C2H+ Ethynyl cation 3ΠC∞v
311 ZnCH2 Zinc methylene 3B1C2v
312 ZnCH2 Zinc methylene 1A1C2v
313 ZnCH2 Zinc methylene 1A'Cs
314 C2H2 Acetylene 1ΣgD∞h
315 C2H2+ acetylene cation 2ΠuD∞h
316 C2H2+ acetylene cation   
317 CCH2 vinylidene 3B2C2v
318 H2CC- vinylidene anion   
319 HCCH- acetylene anion   
320 HCCH- acetylene anion   
321 Si2H2 disilyne   
322 Si2H2 disilyne   
323 Si2H2 disilyne   
324 Si2H2 disilyne   
325 CH3Li methyl lithium 1A1C3v
326 ZnCH3 Zinc monomethyl 2A1C3v
327 CH2BH methyleneborane 1A1C2v
328 C2H3 vinyl 2A'Cs
329 C2H3- vinyl anion 1A'Cs
330 C2H3+ vinyl cation 1A1C2V bridging H
331 C2H3+ vinyl cation 1A1C2V HCCH2
332 C2H4 Ethylene 1AgD2h
333 C2H4- Ethylene anion 2B2gD2h
334 C2H4- Ethylene anion 2AgC2h
335 C2H4+ Ethylene cation 2B3uD2h
336 C2H4+ Ethylene cation 2B3D2
337 CH3CH methylmethylene 3A"Cs
338 CH2SiH2 silaethylene 1A1C2v
339 Si2H4 Disilene   
340 Si2H4 Disilene   
341 Si2H4 Disilene   
342 CH3BH2 methylborane 1A'Cs
343 C2H5 Ethyl radical 2A'Cs
344 C2H5- Ethyl anion 1A'Cs
345 C2H6 Ethane 1A1gD3d
346 C2H6+ ethane cation 2AgCi
347 CH3SiH3 methyl silane 1A1C3
348 Si2H6 disilane 1EuD3d
349 GeH3CH3 methyl germane 1A1C3v
350 LiN Lithium Nitride 3ΣC∞v
351 LiP Lithium monophosphide   
352 LiP Lithium monophosphide   
353 BeN Beryllium mononitride 4ΣC∞v
354 BeN Beryllium mononitride 2ΠC∞v
355 BeN- Beryllium mononitride anion 1ΣC∞v
356 BeN+ Beryllium mononitride cation 3ΣC∞v
357 BeN+ Beryllium mononitride cation 1ΣC∞v
358 MgN Magnesium Nitride   
359 MgN Magnesium Nitride   
360 BN- boron nitride anion 2ΣC∞v
361 AlN- aluminum mononitride anion 2ΣC∞v
362 AlN+ aluminum mononitride cation 2ΠC∞v
363 BP Boron monophosphide 3ΠC∞v
364 BP Boron monophosphide 1ΣC∞v
365 AlP Aluminum monophosphide 3ΣC∞v
366 AlP Aluminum monophosphide 3ΠC∞v
367 AlP Aluminum monophosphide 1ΣC∞v
368 GaP Gallium monophosphide 3ΣC∞v
369 GaP Gallium monophosphide 1ΣC∞v
370 GaAs Gallium arsenide 3Π 
371 GaAs Gallium arsenide 1Σ 
372 BN boron nitride 3ΠC∞v
373 BN boron nitride 1ΣC∞v
374 BN+ boron nitride cation 2ΠC∞v
375 AlN Aluminum nitride 3ΠiC∞v
376 AlN Aluminum nitride 1ΣC∞v
377 CN Cyano radical 2ΣC∞v
378 CN- cyanide anion 1ΣC∞v
379 CN+ Cyano cation 1ΣC∞v
380 CP Carbon monophosphide 2ΣC∞v
381 CP- carbon monophosphide anion 1ΣC∞v
382 CP+ carbon monophosphide cation 3ΣC∞v
383 CP+ carbon monophosphide cation 1ΣC∞v
384 SiN Silicon nitride 2ΣC∞v
385 SiN- silicon mononitride anion 1ΣC∞v
386 SiN+ silicon mononitride cation 3ΠC∞v
387 SiP Silicon monophosphide 2ΠC∞v
388 SiP- Silicon monophosphide anion 1ΣC∞v
389 SiP+ Silicon monophosphide cation 3ΣC∞v
390 SiP+ Silicon monophosphide cation 1ΣC∞v
391 TiN Titanium mononitride 2ΣC∞v
392 N2 Nitrogen diatomic 1ΣgD∞h
393 N2 Nitrogen diatomic   
394 N2- nitrogen diatomic anion 2ΠgD∞h
395 N2+ diatomic nitrogen cation 2ΣgD∞h
396 PN Phosphorus mononitride 1ΣC∞v
397 PN- phosphorus nitride anion 2ΠC∞v
398 PN+ phosphorus nitride cation 2ΠC∞v
399 P2 Phosphorus diatomic 1ΣgD∞h
400 P2- phosphorus diatomic anion 2ΠgD∞h
401 P2+ phosphorus diatomic cation 2ΠUD∞h
402 HNB hydrogen nitrogen boron 2ΣC∞v
403 HNC hydrogen isocyanide 1ΣC∞v
404 HCN Hydrogen cyanide 1ΣC∞v
405 HCN+ hydrogen cyanide cation 2ΠC∞v
406 HNC+ hydrogen isocyanide cation   
407 HCP Phosphaethyne 1ΣC∞v
408 HCP+ Phosphaethyne cation   
409 NNH Dinitrogen monohydride 2A'Cs
410 NNH+ Dinitrogen monohydride cation 1ΣC∞v
411 HPO Hydrogen phosphorus oxide 1A'Cs
412 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
413 LiNH2 lithium amide   
414 HBNH Boranimine 1ΣC∞v
415 H2NN Isodiazene   
416 N2H2 (E)-diazene 1AgC2h
417 N2H2 (Z)-Diazene 1A1C2v
418 N2H2+ trans-diazene cation 2AGC2h
419 CH2NH Methanimine 1A'Cs
420 CH2NH+ Methanimine cation   
421 CHNH2 aminomethylene   
422 CHNH2+ Aminocarbene cation   
423 CH2PH Phosphaethene 1A'Cs
424 BH2NH2 Boranamine   
425 CH2NH2+ methyleneamine cation 1A1C2v
426 N2H4 Hydrazine 1AC2
427 N2H4+ hydrazine cation 2AGC2h
428 P2H4 Diphosphine 1AC2
429 CH3NH2 methyl amine 1A'Cs
430 CH3NH2+ methyl amine cation 2A'Cs
431 CH3PH2 Methyl phosphine 1A'Cs
432 SiH3NH2 Silane, amino   
433 N2H5+ protonated hydrazine 1A'Cs
434 BH3PH3 borane phosphine   
435 BH3NH3 borane ammonia 1A1C3v
436 CH3NH3 methyl ammonium radical 2A1C3v
437 CH3PH3+ methyl phosphine, protonated 1A1C3v
438 NH3NH3 Ammonia Dimer 1AgC2h
439 NH3NH3 Ammonia Dimer 1A'Cs
440 N2H7+ ammonia ammonium dimer   
441 LiO lithium oxide 2ΣC∞v
442 LiO- lithium oxide anion 1ΣC∞v
443 LiO+ lithium oxide cation 3ΣC∞v
444 LiO+ lithium oxide cation 1ΣC∞v
445 LiS Lithium monosulfide 2ΠC∞v
446 LiS+ Lithium sulfide cation 3ΣC∞v
447 NaO sodium monoxide 2ΣC∞v
448 NaO- sodium oxide anion 1ΣC∞v
449 NaO+ sodium oxide cation 3ΣC∞v
450 KO Potassium monoxide 2ΣC∞v
451 KO+ Potassium monoxide cation 3ΣC∞v
452 NaS Sodium sulfide 2ΠC∞v
453 CuO Copper Monoxide 2ΠC∞v
454 LiSe Lithium monoselenide   
455 BeO beryllium oxide 1ΣC∞v
456 BeO- Beryllium monoxide anion 2ΣC∞v
457 BeO+ Beryllium monoxide cation 2ΠC∞v
458 BeS beryllium sulfide 1ΣC∞v
459 MgO magnesium oxide 1Σ+C∞v
460 MgO- magnesium oxide anion 2ΣC∞v
461 MgO+ magnesium oxide cation 2ΠC∞v
462 CaO Calcium monoxide 1ΣC∞v
463 MgS magnesium sulfide 1ΣC∞v
464 MgS- magnesium sulfide anion 2ΣC∞v
465 MgS+ magnesium sulfide cation 2ΠC∞v
466 CaS Calcium sulfide 1ΣC∞v
467 ZnO zinc monoxide 1ΣC∞v
468 BeS- Beryllium monosulfide anion 2ΣC∞v
469 BeS+ Beryllium monosulfide cation 2ΠC∞v
470 BO boron monoxide 2ΣC∞v
471 BO- boron monoxide anion 1ΣC∞v
472 AlO Aluminum monoxide 2ΣC∞v
473 AlO- Aluminum monoxide anion 1ΣC∞v
474 AlO+ aluminum monoxide cation 1ΣC∞v
475 BS boron sulfide 2ΣC∞v
476 BS- boron monosulfide anion 1ΣC∞v
477 BS+ boron monosulfide cation 1ΣC∞v
478 AlS Aluminum sulfide 2ΣC∞v
479 AlS- aluminum monosulfide anion 1ΣC∞v
480 AlS+ aluminum monosulfide cation 1ΣC∞v
481 ScO Scandium monoxide 2ΣC∞v
482 GaO Gallium monoxide 2ΣC∞v
483 GaS Gallium monosulfide   
484 BO+ boron monoxide cation 1ΣC∞v
485 CO Carbon monoxide 1ΣC∞v
486 CO- carbon monoxide anion 2ΠC∞v
487 CO+ carbon monoxide cation 2ΣC∞v
488 CS carbon monosulfide 1ΣC∞v
489 CS- carbon monosulfide anion 2ΠC∞v
490 CS+ carbon monosulfide cation 2ΣC∞v
491 SiO Silicon monoxide 1ΣC∞v
492 SiO- silicon monoxide anion 2ΠC∞v
493 SiO+ silicon monoxide cation 2ΣC∞v
494 SiS silicon monosulfide 1ΣC∞v
495 SiS- silicon monosulfide anion 2ΠC∞v
496 SiS+ silicon monosulfide cation 2ΣC∞v
497 TiO Titanium monoxide 3ΔC∞v
498 CSe Carbon monoselenide 1ΣC∞v
499 CSe- Carbon monoselenide anion 2ΠC∞v
500 CSe+ Carbon monoselenide cation 2ΣC∞v
501 GeO Germanium monoxide 1ΣC∞v
502 GeO+ Germanium monoxide cation 2ΣC∞v
503 GeS Germanium monosulfide 1ΣC∞v
504 SiSe Silicon Monoselenide   
505 SiSe+ Silicon Monoselenide cation   
506 GeSe Germanium monoselenide   
507 NO Nitric oxide 2ΠC∞v
508 NO- nitric oxide anion 3ΣC∞v
509 NO- nitric oxide anion 1ΔC∞v
510 NO+ nitric oxide cation 1ΣC∞v
511 NS Mononitrogen monosulfide 2ΠC∞v
512 NS- nitrogen sulfide anion 3ΣC∞v
513 NS- nitrogen sulfide anion 1ΣC∞v
514 NS+ nitrogen sulfide cation 1ΣC∞v
515 PO Phosphorus monoxide 2ΠC∞v
516 PO- phosphorus monoxide anion 3ΣC∞v
517 PO+ phosphorus monoxide cation 1ΣC∞v
518 PS phosphorus sulfide 2ΣC∞v
519 PS- phosphorus monosulfide anion 3ΣC∞v
520 PS- phosphorus monosulfide anion 1ΣC∞v
521 PS+ phosphorus monosulfide cation 1ΣC∞v
522 VO Vanadium monoxide 4Σ- 
523 NSe Nitrogen monoselenide 2ΠC∞v
524 AsS Arsenic monosulfide 2ΠC∞v
525 PSe Phosphorus monoselenide 2ΠC∞v
526 AsSe Arsenic monoselenide 2ΠC∞v
527 O2 Oxygen diatomic 3ΣgD∞h
528 O2 Oxygen diatomic 1ΔgD∞h
529 O2- oxygen diatomic anion 2ΠD∞h
530 O2-- dioxygen dianion   
531 O2+ diatomic oxygen cation 2ΠgD∞h
532 SO Sulfur monoxide 3ΣC∞v
533 SO Sulfur monoxide 1ΣC∞v
534 SO- sulfur monoxide anion 2ΠC∞v
535 SO+ sulfur monoxide cation 2ΠC∞v
536 S2 Sulfur diatomic 3ΣgD∞h
537 S2 Sulfur diatomic 1ΣD∞h
538 S2- sulfur diatomic anion 2ΠD∞h
539 S2+ sulfur diatomic cation 2ΠD∞h
540 SeO Selenium monoxide 3ΣC∞v
541 SeO Selenium monoxide 1?C∞v
542 SeO- selenium monoxide anion 2ΠC∞v
543 SeO+ selenium monoxide cation 2ΠC∞v
544 SeS Selenium monosulfide 3ΣC∞v
545 SeS- selenium monosulfide anion 2ΠC∞v
546 SeS+ selenium monosulfide cation 2ΠC∞v
547 Se2 Selenium diatomic 3ΣgD∞h
548 Se2 Selenium diatomic 1Σg+D∞h
549 Se2- selenium diatomic anion 2ΠD∞h
550 Se2+ selenium diatomic cation 2ΠgD∞h
551 LiOH lithium hydroxide 1ΣC∞v
552 NaOH sodium hydroxide 1ΣC∞v
553 KOH Potassium hydroxide 1ΣC∞v
554 BeOH beryllium monohydroxide 2A'Cs
555 BeOH beryllium monohydroxide 2ΣC∞v
556 MgOH magnesium hydroxide 2A'Cs
557 CaOH Calcium monohydroxide 2Σ+C∞v
558 HBO Boron hydride oxide 1ΣC∞v
559 HBS hydrogen boron sulfide 1ΣC∞v
560 COH Hydroxymethylidyne   
561 COH+ Carbon Monoxide, protonated 1ΣC∞v
562 HCO Formyl radical 2A'Cs
563 HCO- formyl anion 1A'Cs
564 HCO+ Formyl cation 1ΣC∞v
565 HCS Thioformyl radical 2A'Cs
566 HNO Nitrosyl hydride 1A'Cs
567 HNO- Nitrosyl hydride anion 2A"Cs
568 HNO+ Nitrosyl hydride cation 2A'Cs
569 NOH Hydroxyimidogen 3A"Cs
570 NOH+ O-protonated nitric oxide 2A'Cs
571 HO2 Hydroperoxy radical 2A"Cs
572 HO2- Hydroperoxy anion 1A'Cs
573 HO2+ Hydroperoxy cation 3A"Cs
574 HSO+ Sulfur Monoxide, S-protonated   
575 SOH Sulfur Hydroxide   
576 SOH+ Sulfur Monoxide, protonated   
577 H2CO Formaldehyde 1A1C2v
578 H2CO- formaldehyde anion 2A'Cs
579 H2CO- formaldehyde anion   
580 H2CO+ formaldehyde cation 2B2C2v
581 H2CS Thioformaldehyde 1A1C2v
582 H2CS- thioformaldehyde anion   
583 H2CS- thioformaldehyde anion   
584 H2CS+ thioformaldehyde cation 2B2C2v
585 H2CSe Selenoformaldehyde   
586 H2NO nitroxide 2B1C2v
587 H2NO nitroxide 2A'Cs
588 H2O2 Hydrogen peroxide 1AC2
589 H2O2 Hydrogen peroxide 1AgC2h
590 H2OO water oxide   
591 HOSH hydrogen thioperoxide   
592 H2S2 Disulfane 1AC2
593 H2S2+ hydrogen disulfide cation 2BgC2h
594 H2Se2 hydrogen diselenide   
595 CH2OH Hydroxymethyl radical 2AC1
596 CH2OH+ hydroxymethyl cation 1A'Cs
597 CH3O Methoxy radical 2A'C1
598 CH3O- methoxy anion 1A1C3v
599 CH3O+ Methoxy cation 3A1C3v
600 CH3S thiomethoxy 2A'C3v
601 H2CSH+ Thioformaldehyde, protonated 1A'Cs
602 NH2OH hydroxylamine 1A'Cs
603 NH2OH+ Hydroxylamine cation   
604 NH2SH Thiohydroxylamine   
605 NH2SH Thiohydroxylamine   
606 NH3S sulfidoazane   
607 CH3OH Methyl alcohol 1A'Cs
608 CH3OH- Methyl alcohol anion 2A'Cs
609 CH3OH- Methyl alcohol anion 2A'CS eclipsed
610 CH3OH+ Methyl alcohol cation 2A"Cs
611 CH3SH Methanethiol 1A'Cs
612 CH3SH+ Methanethiol cation 2A"Cs
613 SiH3OH silanol   
614 CH3SeH Methane selenol 1A'Cs
615 NH2OH2+ protonated hydroxylamine   
616 NH3OH+ N-protonated hydroxylamine   
617 H2OH2O water dimer 1A'Cs
618 CH3SH2+ protonated methylsulfide 1A'Cs
619 H2ONH3 Water Ammonia Dimer 1A'C1
620 H5O2+ Dihydroxonium ion 1AC2
621 LiF lithium fluoride 1ΣC∞v
622 LiCl lithium chloride 1ΣC∞v
623 LiCl- lithium chloride anion 2ΣC∞v
624 LiCl+ lithium chloride cation 2ΠC∞v
625 NaF sodium fluoride 1ΣC∞v
626 NaF- sodium fluoride anion 2ΣC∞v
627 NaF+ sodium fluoride cation 2ΣC∞v
628 KF Potassium Fluoride 1ΣC∞v
629 NaCl Sodium Chloride 1ΣC∞v
630 NaCl- sodium chloride anion 2ΣC∞v
631 NaCl+ sodium chloride cation 2ΠC∞v
632 KCl Potassium Chloride 1ΣC∞v
633 CuF Copper monofluoride 1ΣC∞v
634 LiBr Lithium Bromide 1ΣC∞v
635 LiBr- lithium bromide anion 2ΣC∞v
636 LiBr+ lithium bromide cation 2ΠC∞v
637 CuCl Copper monochloride 1ΣC∞v
638 NaBr Sodium Bromide 1ΣC∞v
639 NaBr- sodium bromide anion 2ΣC∞v
640 NaBr+ sodium bromide cation 2ΠC∞v
641 KBr Potassium Bromide 1ΣC∞v
642 LiF- lithium fluoride anion 2ΣC∞v
643 LiF+ lithium fluoride cation 2ΠC∞v
644 BeF Beryllium monofluoride 2ΣC∞v
645 BeF- Beryllium monofluoride anion 1ΣC∞v
646 BeF+ Beryllium monofluoride cation 1ΣC∞v
647 BeCl beryllium monochloride 2ΣC∞v
648 MgF Magnesium monofluoride 2ΣC∞v
649 MgF- magnesium fluoride anion 1ΣC∞v
650 MgF+ magnesium fluoride cation 1ΣC∞v
651 CaF Calcium monofluoride 2ΣC∞v
652 MgCl magnesium monochloride 2ΣC∞v
653 MgCl- magnesium monochloride anion 1ΣC∞v
654 MgCl+ magnesium monochloride cation 1ΣC∞v
655 CaCl calcium monochloride 2ΣC∞v
656 TiCl Titanium Monochloride 4ΣC∞v
657 ZnF Zinc monofluoride 2ΣC∞v
658 ZnCl Zinc monochloride 2ΣC∞v
659 CaBr Calcium monobromide   
660 BeCl- beryllium monochloride anion 1ΣC∞v
661 BeCl+ beryllium monochloride cation 1ΣC∞v
662 BF Boron monofluoride 1ΣC∞v
663 BF- Boron monofluoride anion 2ΠC∞v
664 BF+ Boron monofluoride cation 2ΣC∞v
665 AlF Aluminum monofluoride 1Σ+C∞v
666 AlF- Aluminum monofluoride anion 2ΠC∞v
667 AlF+ Aluminum monofluoride cation 2ΣC∞v
668 BCl boron monochloride 1ΣC∞v
669 BCl- boron monochloride anion 2ΠC∞v
670 BCl+ boron monochloride cation 2ΣC∞v
671 AlCl Aluminum monochloride 1ΣC∞v
672 AlCl- aluminum monochloride anion 2ΠC∞v
673 AlCl+ aluminum monochloride cation 2ΣC∞v
674 ScF Scandium monofluoride 1ΣC∞v
675 GaF Gallium monofluoride 1ΣC∞v
676 GaF+ Gallium monofluoride cation 2ΣC∞v
677 AlBr Aluminum monobromide   
678 GaCl Gallium monochloride 1ΣGC∞v
679 GaCl+ Gallium monochloride cation 2ΣC∞v
680 GaBr Gallium monobromide   
681 CF Fluoromethylidyne 2ΠC∞v
682 CF- carbon monofluoride anion 3ΣC∞v
683 CF- carbon monofluoride anion 1ΣC∞v
684 CF+ carbon monofluoride cation 1ΣC∞v
685 CCl carbon monochloride 2ΠC∞v
686 CCl- carbon monochloride anion 3ΣC∞v
687 CCl+ carbon monochloride cation 1ΣC∞v
688 SiF silicon monofluoride 2ΠC∞v
689 SiF- silicon monofluoride anion 3ΣC∞v
690 SiF+ silicon monofluoride cation 1ΣC∞v
691 SiCl Clorosilylidyne 2ΠC∞v
692 SiCl- silicon monochloride anion 3ΣC∞v
693 SiCl+ silicon monochloride cation 1ΣC∞v
694 CBr Carbon monobromide 2ΠC∞v
695 GeF Germanium monofluoride 2ΠC∞v
696 GeF+ Germanium monofluoride cation 1ΣC∞v
697 GeCl Germanium monochloride 2ΠC∞v
698 GeCl+ Germanium monochloride cation   
699 SiBr Silicon monobromide 2ΠC∞v
700 SiBr+ Silicon monobromide cation   
701 NF nitrogen fluoride 3ΣC∞v
702 NF nitrogen fluoride 1ΣC∞v
703 NF- nitrogen monofluorine anion 2ΠC∞v
704 NF+ nitrogen monofluoirde cation 2ΠC∞v
705 NCl nitrogen monochloride 3ΣC∞v
706 NCl nitrogen monochloride 1ΣC∞v
707 NCl- nitrogen monochloride anion 2ΠC∞v
708 NCl+ nitrogen monochloride cation 2ΠC∞v
709 PF phosphorus monofluoride 3ΣC∞v
710 PF phosphorus monofluoride 1ΔC∞v
711 PF- phosphorus monofluoride anion 2ΠC∞v
712 PF+ phosphorus monofluoride cation 2ΠC∞v
713 PCl phosphorus chloride 3ΣC∞v
714 PCl phosphorus chloride 1ΣC∞v
715 PCl- phosphorus monochloride anion 2ΠC∞v
716 PCl+ phosphorus monochloride cation 2ΠC∞v
717 AsF Arsenic monofluoride 3ΣC∞v
718 AsCl Arsenic monochloride 3ΣC∞v
719 PBr Phosphorus monobromide   
720 FO Oxygen monofluoride 2ΠC∞v
721 FO- flourine oxide anion 1ΣC∞v
722 FO+ fluorine monoxide cation 3ΣC∞v
723 ClO Monochlorine monoxide 2ΠC∞v
724 ClO- chlorine monoxide anion 1ΣC∞v
725 ClO+ chlorine monoxide cation 3ΣC∞v
726 ClO+ chlorine monoxide cation 1ΣC∞v
727 SF Monosulfur monofluoride 2ΠC∞v
728 SF- sulfur monofluoride anion 1ΣC∞v
729 SF+ sulfur monofluoride cation 3ΣC∞v
730 SF+ sulfur monofluoride cation 1ΣC∞v
731 SCl sulfur monochloride 2ΠC∞v
732 SCl- sulfur monochloride anion 1ΣC∞v
733 SCl+ sulfur monochloride cation 3ΣgC∞v
734 SCl+ sulfur monochloride cation 1ΣC∞v
735 BrO Bromine monoxide 2ΠC∞v
736 BrO+ Bromine monoxide cation   
737 SeF Selenium monofluoride 2ΠC∞v
738 SBr Sulfur monobromide radical   
739 SBr+ Sulfur monobromide cation   
740 SeCl Selenium monochloride 2ΠC∞v
741 SeBr Selenium monobromide   
742 BrCl Bromine monochloride 1ΣC∞v
743 F2 Fluorine diatomic 1ΣgD∞h
744 F2- flourine diatomic anion 2ΣuD∞h
745 F2+ flourine diatomic cation 2ΠgD∞h
746 ClF Chlorine monofluoride 1Σ+C∞v
747 ClF- clorine monofluoride anion 2ΣC∞v
748 ClF+ clorine monofluoride cation 2ΠC∞v
749 Cl2 Chlorine diatomic 1ΣgD∞h
750 Cl2- chlorine diatomic anion 2ΣuD∞h
751 Cl2+ chlorine diatomic cation 2ΠgD∞h
752 BrF Bromine monofluoride 1ΣC∞v
753 BrF- bromine fluoride anion 2ΣC∞v
754 BrF+ bromine fluoride cation 2ΠC∞v
755 BrCl- bromine chloride anion 2ΣC∞v
756 BrCl+ bromine chloride cation 2ΠC∞v
757 Br2 Bromine diatomic 1ΣgD∞h
758 Br2- bromine diatomic anion 2ΣuD∞h
759 Br2+ bromine diatomic cation 2ΠgD∞h
760 HCF Fluoromethylene 1A'Cs
761 HCF Fluoromethylene 3A"Cs
762 HSiF fluorosilylene   
763 HSiCl Chlorosilylene   
764 HSiBr monobromosilylene   
765 HOF Hypofluorous acid 1A'Cs
766 DOCl Hypochlorous acid-d 1A'Cs
767 HOCl hypochlorous acid 1A'Cs
768 HOCl+ hypochlorous acid cation   
769 HOBr Hypobromous acid 1A'Cs
770 F2H+ Fluorine, protonated 1A'Cs
771 ClFH+ Chlorine fluoride, F-protonated   
772 FClH+ Chlorine fluoride, Cl-protonated   
773 Cl2H+ Chlorine, protonated 1A'Cs
774 CH2Br bromomethyl radical   
775 CH2F fluoromethyl radical 2ACs
776 CH2F+ fluoromethyl cation   
777 CH2Cl+ chloromethyl cation   
778 CH2Cl chloromethyl radical 2A'Cs
779 CH2Cl chloromethyl radical 2B1C2v
780 NH2F monofluoroamine 1A'Cs
781 NH2Cl chloramine 1A'Cs
782 CH3F+ methyl fluoride cation   
783 CD3F methylfluoride-d3 1A1C3v
784 CH3F Methyl fluoride 1A1C3v
785 CH3Cl Methyl chloride 1A1C3v
786 CH3Cl+ Methyl chloride cation   
787 SiH3F monofluorosilane 1A1C3v
788 SiH3Cl chlorosilane 1A1C1
789 CH3Br methyl bromide 1A1C3v
790 GeH3F monofluorogermane   
791 GeH3Cl monochlorogermane   
792 SiH3Br bromosilane 1A1C3v
793 NH3Cl+ protonated monochloroammonia   
794 CH3ClH+ methyl chloride, protonated   
795 NH4Cl Ammonium chloride   
796 LiNe+ Lithium Neon cation   
797 Ne2+ Neon diatomic cation 2ΣuD∞h
798 Ar2 Argon diatomic 1SgD∞h
799 Ar2+ Argon diatomic cation 2ΣuD∞h
800 Li3 Lithium trimer 2B2C2v
801 Li3+ Lithium trimer cation 1A1'D3h
802 C3 carbon trimer 1ΣgD∞h
803 C3 carbon trimer 1A1C2v
804 C3+ carbon trimer cation 2ΣuD∞h
805 SiC2 Silicon dicarbide   
806 C3H3 cyclopropenyl radical 2A'Cs
807 C3H3 Propargyl radical 2B1Cs
808 C3H3+ Propargyl cation 1A1C2v
809 C3H4 cyclopropene 1A1C2v
810 CH2CCH2 allene 1A1D2d
811 CH3CCH propyne 1A'C3v
812 C3H5 Allyl radical 2A2C2v
813 C3H5+ Allyl cation 1A1C2v
814 Zn(CH3)2 dimethyl zinc 1A1'D3h
815 C3H6 Cyclopropane 1A1'D3h
816 CH2CHCH3 Propene 1A'Cs
817 C3H7 n-Propyl radical 2A"C1
818 C3H7+ cyclopropane, protonated   
819 CH3CHCH3 Isopropyl radical 2AC2
820 CH3CHCH3+ Isopropyl cation 1AC2
821 C3H8 Propane 1A1C2v
822 SiH2(CH3)2 dimethylsilane 1A1C2v
823 Si3H8 trisilane   
824 LiCN lithium cyanide 1ΣC*V LiCN
825 LiCN lithium cyanide 1A'Cs
826 LiCN lithium cyanide 1ΣC*V LiNC
827 NaCN Sodium Cyanide 1ΣC∞v
828 NaCN Sodium Cyanide 1ACs
829 NaCN Sodium Cyanide 1ΣC∞v
830 KCN Potassium cyanide 1ΣC∞v
831 KCN Potassium cyanide 1ΣC∞v
832 KCN Potassium cyanide 1A'Cs
833 ZnCN Zinc monocyanide 2ΣC∞v
834 ZnNC Zinc isocyanide 2ΣC∞v
835 AlCN Aluminum monocyanide   
836 AlNC Aluminum isocyanide   
837 CNN Diazocarbene   
838 N3 azide radical 2ΠgD∞h
839 N3+ azide cation 3ΣgD∞h
840 N3+ azide cation 3ΣC∞v
841 HCCN cyanomethylene 3A"Cs
842 HCCN cyanomethylene 3ΣC∞v
843 HCCN cyanomethylene   
844 HN3 hydrogen azide 1A'Cs
845 HN3+ Hydrazoic acid cation   
846 HNCNH diiminomethane 1AC2
847 CH2N2 diazirine 1A1C2v
848 CH2NN diazomethane 1A1C2v
849 NH2CN cyanamide 1A'Cs
850 NH2CN cyanamide 1A1C2v
851 HNNNH+ 1,2-Triazadienium   
852 NH2NN+ hydrazoic acid, protonated   
853 CH3CN Acetonitrile 1A1C3v
854 CH3CN- acetonitrile anion 2EC3v
855 CH3CN- acetonitrile anion 2A'Cs
856 CH3CN+ Acetonitrile cation 2EC3v
857 CH3NC methyl isocyanide 1A1C3v
858 CHNCH2 2H-Azirine   
859 CHNHCH 1H-Azirine   
860 H2CCNH Ethenimine   
861 H2CNCH methyleneaminomethylene   
862 HCCNH2 Ethynamine   
863 HCNCH2+ 2H-Azirine cation   
864 HNCNH2+ diiminomethane, protonated 1A'Cs
865 NCNH3+ Cyanamide, protonated 1A1C3v
866 NH2CNH+ cyanamide, cn protonated   
867 NH3CN+ cyanamide, amine protonated   
868 CH2CHNH vinylazine 2A"CS cis
869 CH2CHNH vinylazine 2A"CS trans
870 NHCHNH2 aminomethanimine 1AC1
871 C2H5N Aziridine 1A'C1
872 CH2CHNH2 aminoethene 1AC1
873 CH3CHNH ethanimine 1A'CS NH up
874 C2H5NH+ Protonated Aziridine 1A1C2v
875 C2H6N+ aziridine, protonated 1A1C2v
876 CH3CH2NH2 Ethylamine 1A'Cs
877 CH3CH2NH2 Ethylamine   
878 CH3NHCH3 Dimethylamine 1A'Cs
879 CH3PHCH3 dimethylphosphine 1A'Cs
880 (CH3)2NH2+ dimethylammonium cation 1A1C2v
881 CH3CH2NH3+ ethylamine, protonated 1A'Cs
882 Li2O dilithium oxide 1ΣgD∞h
883 Li2S dilithium sulfide 1ΣGD∞h
884 Li2S dilithium sulfide 1A1C2v
885 Na2O disodium monoxide 1ΣgLinear
886 Na2O disodium monoxide 1A1C2v
887 Na2S Sodium sulfide   
888 Na2S Sodium sulfide   
889 LiO2 Lithium dioxide   
890 NaO2 Sodium superoxide   
891 CCO Dicarbon monoxide 3ΣC∞v
892 CCO Dicarbon monoxide 1ΠC∞v
893 NCO isocyanato radical 2ΠC∞v
894 SCN thiocyanato radical 2ΠC∞v
895 BO2 Boron dioxide 2A'D∞h
896 N2O Nitrous oxide 1ΣC∞v
897 N2O- Nitrous oxide anion 2A'Cs
898 N2O+ Nitrous oxide cation 2ΠC∞v
899 CO2 Carbon dioxide 1ΣgD∞h
900 CO2+ Carbon dioxide cation 2ΠgD∞h
901 CO2+ Carbon dioxide cation 2ΠC∞v
902 OCS Carbonyl sulfide 1ΣC∞v
903 OCS+ Carbonyl sulfide cation 2ΠC∞v
904 SiO2 silicon dioxide 1ΣgD∞h
905 CS2 Carbon disulfide 1ΣgD∞h
906 CS2- Carbon disulfide anion 2A1C2v
907 CS2+ Carbon disulfide cation 2ΠD∞h
908 TiO2 Titanium dioxide 1A1C2v
909 SiS2 Silicon disulfide 1ΣGD∞h
910 GeO2 Germanium dioxide 1ΣgD∞h
911 OCSe Carbonyl selenide 1ΣC∞v
912 SCSe Carbon sulfide selenide   
913 CSe2 Carbon diselenide 1A1D∞h
914 NO2 Nitrogen dioxide 2A1C2v
915 NO2- Nitrogen dioxide anion 1A1C2v
916 NO2+ Nitrogen dioxide cation 1ΣGD∞h
917 NSO sulfinyl amidogen   
918 PO2 Phosphorus dioxide 2A1C2v
919 PO2+ Phosphorus dioxide cation 1ΣGD∞h
920 SNO Nitrogen oxide sulfide   
921 O3 Ozone 1A1Cs
922 O3- Ozone anion 2B1C2v
923 O3+ Ozone cation 2A1C2v
924 SO2 Sulfur dioxide 1A1C2v
925 SO2- Sulfur dioxide anion 2B1C2v
926 SO2+ Sulfur dioxide cation 2A1C2v
927 SSO Disulfur monoxide 1A'Cs
928 S3 Sulfur trimer 1A1C2v
929 S3 Sulfur trimer   
930 S3+ Sulfur trimer cation 2B2C2v
931 SeO2 Selenium dioxide 1A1C2v
932 SeO2+ Selenium dioxide cation 2A1C2v
933 HCCO ketenyl radical 2ΠC∞v
934 HCCO ketenyl radical 2A"Cs
935 HCNO fulminic acid 1ΣC∞v
936 HCNO fulminic acid 1A'Cs
937 HNCO Isocyanic acid 1A'Cs
938 HOCN cyanic acid 1A'Cs
939 HNCS Isothiocyanic acid   
940 HNCS Isothiocyanic acid   
941 HSCN thiocyanic acid 1A'Cs
942 HCO2- formate anion 1A1C2v
943 HNNO+ Nitrous oxide, N-protonated 1A'Cs
944 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
945 HOCO Hydrocarboxyl radical 1A'cis
946 HOCO Hydrocarboxyl radical 1A'trans
947 HOCO+ Hydrocarboxyl cation 1A'Cs
948 HNO2 Nitrous acid 1A'Cs
949 HNO2+ nitrous acid cation 2A'Cs
950 O3H+ protonated ozone 1A'Cs
951 O3H+ protonated ozone   
952 SO2H+ protonated sulfur dioxide 1A'Cs
953 C2H2O Oxirene 1A1C2v
954 CH2CO Ketene 1A1C2v
955 CH2CO+ Ketene cation 2B1C2v
956 HCCOH ethynol 1A'Cs
957 CH2CS Thioketene   
958 Be(OH)2 Beryllium hydroxide   
959 Be(OH)2 Beryllium hydroxide   
960 Be(OH)2 Beryllium hydroxide   
961 NH2NO Nitrosamide 1AC1
962 CH2O2 Dioxirane 1A1C2v
963 H2COO Dioxymethyl radical 2A'Cs
964 H2COO+ dioxymethyl cation 2A'Cs
965 HCOOH Formic acid 1A'Cs
966 HCOOH Formic acid   
967 HSSSH trisulfane 1A'Cs
968 CH2BOH hydroxy(methylene)borane 1A'Cs
969 BH3CO Borane carbonyl 1A1C3v
970 CH3BO Borane, methyloxo- 1A1C3v
971 CH2COH+ ketene, protonated   
972 CH3CO Acetyl radical 2A'Cs
973 CH3CO- Acetyl anion 1A'Cs
974 CH3CO+ acetyl cation 1A1C3v
975 CH2NOH formaldoxime 1A'Cs
976 CH3NO nitrosomethane 1A'Cs
977 CHONH2 formamide 1A'Planar
978 CHONH2 formamide 1ANon-Planar
979 CNOH3 1,2-oxaziridine 1AC1
980 HOCHNH hydroxymethylimine 1A'CS H all up
981 HOCHNH hydroxymethylimine 1A'CS CH up
982 CHSNH2 thioformamide   
983 NHCHSH Methanimidothioic acid   
984 CH3OO methylperoxy radical 2A"Cs
985 CH3OO- methylperoxy anion 1A'Cs
986 CH3OO+ methylperoxy cation 1A'Cs
987 C2H4O Ethylene oxide 1A1C2v
988 C2H4O+ ethylene oxide cation   
989 CH2CHOH ethenol 1A'Cs
990 CH3CHO Acetaldehyde 1A'Cs
991 CH3CHO+ acetaldehyde cation   
992 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
993 C2H4S Thiirane 1A1C2v
994 CH2CHSH Ethenethiol   
995 CH3CHS Thioacetaldehyde 1A'C1
996 NH2CHOH+ Formamide, O-protonated   
997 CH3OOH Methyl peroxide 1AC1
998 CH3SSH Hydrogen methyl disulfide   
999 HSCH2SH Methanedithiol   
1000 H2OH2CO water formaldehyde dimer 1AC1
1001 C2H4OH+ ethylene oxide, protonated 1A'Cs
1002 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1003 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1004 NH2CH2OH aminomethanol   
1005 CH3CH2OH Ethanol 1A'Cs
1006 CH3OCH3 Dimethyl ether 1A1C2v
1007 CH3CH2SH ethanethiol 1A'Cs
1008 CH3CH2SH ethanethiol 1AC1
1009 CH3SCH3 Dimethyl sulfide 1A1C2v
1010 CH3SCH3+ dimethyl sulfide cation   
1011 CH3SeCH3 dimethylselenide 1A1C2v
1012 CH3OHH2O methanol water dimer 1A'C1
1013 H2OCH3OH water methanol dimer 1AC1
1014 CuF2 Copper difluoride 2ΠgD∞h
1015 ZnF2 Zinc difluoride 1ΣGD∞h
1016 CNF iso cyanogen fluoride 1ΣC∞v
1017 FCN Cyanogen fluoride 1ΣC∞v
1018 ClCN chlorocyanogen 1ΣC∞v
1019 BrCN Cyanogen bromide 1ΣC∞v
1020 FBO Boron monofluoride monoxide   
1021 MgCl2 Magnesium dichloride 1ΣgC2v
1022 BeBr2 Beryllium bromide   
1023 CaBr2 Calcium dibromide   
1024 CaF2 Calcium difluoride 1ΣgC2v
1025 FCO Carbonyl fluoride 2A'Cs
1026 FCO+ Carbonyl fluoride cation 1ΣC∞v
1027 ClCO carbonyl monochloride 2A'Cs
1028 BF2 Boron difluoride radical 2A1C2v
1029 FNO Nitrosyl fluoride 1A'Cs
1030 ClNO Nitrosyl chloride 1A'Cs
1031 FNS Thionitrosyl fluoride 1A'Cs
1032 FSN Thiazyl fluoride 1A'Cs
1033 OPCl Phosphorus oxychloride   
1034 CF2 Difluoromethylene 1A1D∞h
1035 CF2- Difluoromethylene anion 2B1C2v
1036 CF2+ Difluoromethylene cation 2A1C2v
1037 CFCl chlorofluoromethylene 1A'Cs
1038 SiF2 Silicon difluoride 1A1C2v
1039 SiF2+ Silicon difluoride cation 2A1C2v
1040 CCl2 dichloromethylene 1A1C2v
1041 CCl2+ dichloromethylene cation 2A1C2v
1042 SiCl2 Dichlorosilylene 1A1C2v
1043 GeF2 Germanium difluoride 1A1C2v
1044 GeCl2 Germanium dichloride 1A1C2v
1045 CBr2 dibromomethylene 1A1C2v
1046 CBr2 dibromomethylene 3B1C2v
1047 FOO Dioxygen monofluoride radical 2A"Cs
1048 FOO+ Fluorine dioxide cation   
1049 ClOO chloroperoxy radical 2A"Cs
1050 ClOO+ chloroperoxy cation 1A'Cs
1051 OClO Chlorine dioxide 2B1D∞h
1052 OClO- Chlorine dioxide anion 1A'Cs
1053 OClO+ Chlorine dioxide cation 1A1C2v
1054 ClSO Sulfur chloride oxide 2A"Cs
1055 ClS2 Sulfur chloride 2A"Cs
1056 BrOO Bromine dioxide   
1057 OBrO Bromine dioxide radical 2B1C2v
1058 NF2 Difluoroamino radical 2B1C2v
1059 NF2+ Difluoroamino cation 1A1C2v
1060 PF2 Phosphorus difluoride   
1061 PF2+ Phosphorus difluoride cation   
1062 FClO chlorosyl fluoride 1A'Cs
1063 F2O Difluorine monoxide 1A1C2v
1064 ClOF Chlorine hypofluorite 1A'Cs
1065 SF2 sulfur difluoride 1A1C2v
1066 SF2+ sulfur difluoride cation 2B1C2v
1067 Cl2O Dichlorine monoxide 1A1C2v
1068 SCl2 Sulfur dichloride 1A1C2v
1069 SeF2 Selenium difluoride   
1070 SeCl2 Selenium Dichloride   
1071 SBr2 Sulfur dibromide   
1072 SeBr2 Selenium dibromide   
1073 Br3- tribromide anion   
1074 SFCl Sulfur chloride fluoride   
1075 HCCF Fluoroacetylene 1ΣC∞v
1076 HCCF+ fluoroacetylene cation 2ΠC∞v
1077 HCCCl Chloroacetylene 1ΣC∞v
1078 HCCBr bromoacetylene 1ΣC∞v
1079 HFCO formyl fluoride 1A'Cs
1080 HFCO+ formyl fluoride cation 2A'Cs
1081 BHF2 Difluoroborane 1A1C2v
1082 BHCl2 Borane, dichloro- 1A1C2v
1083 CHCl2 dichloromethyl radical 2B1C2v
1084 CHCl2 dichloromethyl radical 2A'Cs
1085 CHF2 difluoromethyl radical 2ACs
1086 CHF2+ difluoromethyl cation   
1087 CHFCl Chlorofluoromethyl radical   
1088 CHFCl+ Chlorofluoromethyl cation   
1089 CHCl2+ dichloromethyl cation   
1090 CHBr2 dibromomethyl radical   
1091 NHF2 difluoramine   
1092 NHCl2 dichloroamine   
1093 CH2F2 Methane, difluoro- 1A1C2v
1094 CH2FCl fluorochloromethane 1A'Cs
1095 SiH2F2 difluorosilane   
1096 CH2Cl2 Methylene chloride 1A1C2v
1097 CH2BrF Methane, bromofluoro- 1A'Cs
1098 CH2BrCl Methane, bromochloro- 1A'Cs
1099 CH2Br2 dibromomethane 1A1C2v
1100 SiH2Cl2 dichlorosilane 1A1C2v
1101 CH3MgBr Methyl Magnesium Bromide   
1102 CH2CHF Ethene, fluoro- 1A'Cs
1103 CH2CHF+ fluoroethene cation 2A"Cs
1104 C2H3Cl Ethene, chloro- 1A'Cs
1105 C2H3Br vinyl bromide 1A'Cs
1106 CH2FOH fluoromethanol   
1107 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1108 CHClCH3 1-chloroethyl radical 2AC1
1109 C2H5F fluoroethane 1A'Cs
1110 CH3CH2Cl Ethyl chloride 1A'Cs
1111 C2H5Br Ethyl bromide 1A'Cs
1112 B4H10 Tetraborane(10) 1A1C2v
1113 C4 Carbon tetramer 3ΣgD∞h
1114 C4 Carbon tetramer   
1115 C4+ Carbon tetramer cation 2ΠgD∞h
1116 C4H2 Diacetylene 1ΣgD∞h
1117 C4H2+ diacetlyene cation 2ΠgD∞h
1118 C2H3CCH 1-Buten-3-yne 1A'C1
1119 C4H4 Tetrahedrane   
1120 H2CCCCH2 Butatriene 1AgD2h
1121 C4H6 1-Methylcyclopropene 1AC1
1122 C4H6 Cyclobutene 1A1C2v
1123 C4H6 Methylenecyclopropane 1A1C2v
1124 CH2CCHCH3 1,2-Butadiene 1A'C1
1125 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1126 CH3CCCH3 2-Butyne 1A1'D3h
1127 CHCCH2CH3 1-Butyne 1A'Cs
1128 CH3CHCHCH2 methylallyl radical 2A"Cs
1129 C4H8 methylcyclopropane 1A'Cs
1130 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1131 CH2CHCH2CH3 1-Butene 1AC1
1132 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1133 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1134 Al(CH3)3 trimethyl aluminum 1A'C3h
1135 C(CH3)3 Tert-butyl radical 2A"C3v
1136 CH2CH(CH3)2 Isobutyl radical 2A'C1
1137 CH3CHCH2CH3 2-Butyl radical 1AC1
1138 CH3CH(CH3)CH3 Isobutane 1A1C3v
1139 CH3CH2CH2CH3 Butane 1AgAnti
1140 CH3CH2CH2CH3 Butane 1AGauche
1141 SiH(CH3)3 trimethylsilane 1A1C3v
1142 Li3N trilithium nitride 1A'D3h
1143 Li3N trilithium nitride 1A1C3v
1144 C2N2 Cyanogen 1ΣgD∞h
1145 C2N2+ Cyanogen cation 2ΠgD∞h
1146 P4 Phosphorus tetramer 1A1Td
1147 As4 Arsenic tetramer 1A1Td
1148 HCCCN Cyanoacetylene 1ΣC∞v
1149 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1150 H2CNCN cyanamide, methylene   
1151 HNCCNH Ethenediimine   
1152 C3H3N acrylonitrile 1A'Cs
1153 C3H3N+ acrylonitrile cation 2A"Cs
1154 CH3N3 methyl azide 1A'Cs
1155 NH2CCNH2 Diaminoacetylene 1AC2
1156 NH2CH2CN Aminoacetonitrile 1A'Cs
1157 CH3NHN2+ methyl azide, protonated 1AC1
1158 C2H5CN ethyl cyanide 1A'Cs
1159 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1160 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1161 H2NCHCHNH2 diaminoethylene   
1162 C3H7N Cyclopropylamine 1A'C1
1163 CH7N3 triaminomethane   
1164 C4H8 cyclobutane 1A1D2d
1165 C2H8N2 Ethylenediamine 1AgC2h
1166 CH3NHNHCH3 dimethyl hydrazine 1AC2
1167 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1168 N(CH3)3 Trimethylamine 1A1C3v
1169 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1170 P(CH3)3 trimethylphosphine 1A1C3v
1171 N(SiH3)3 trisilylamine   
1172 (CH3)3NH+ protonated trimethyl amine   
1173 C3H7NH3+ n-propylamine, protonated 1A'Cs
1174 K2O2 dipotassium dioxide   
1175 C3O Tricarbon monoxide 1ΣC∞v
1176 B2O2 Diboron dioxide 1ΣgD∞h
1177 ONNO NO dimer 1Agtrans C2H
1178 ONNO NO dimer 1A1cis C2V
1179 S2N2 Disulfur dinitride 1AGD2h
1180 CO3-- carbonate 1A1'D3h
1181 CS3-- Carbonotrithioate   
1182 NO3 Nitrogen trioxide 2A1'all bonds equal
1183 NO3- nitrate anion 1A1'D3h
1184 SO3 Sulfur trioxide 1A1'D3h
1185 SO3-- Sulfate dianion   
1186 SO3+ Sulfur trioxide cation 2A2'D3h
1187 S4 Sulfur tetramer   
1188 S4 Sulfur tetramer   
1189 S4 Sulfur tetramer   
1190 HCO3- bicarbonate anion 1A'Cs
1191 HNO3 Nitric acid 1A'Cs
1192 NH2NO2 nitramide 1A'Cs
1193 C3H2O Propadienal   
1194 C3H2O Propadienal   
1195 C2H2O2 Ethanedial 1AgC2h
1196 C2H2O2+ Ethanedial cation 2AGC2h
1197 H2SO3 Sulfurous acid 1A'Cs
1198 C2H3NO Nitrosoethylene   
1199 CH3NCO methylisocyante   
1200 HOCH2CN cyanomethanol   
1201 CH3COO- acetate anion 1A'eclipsed
1202 CH3NO2 Methane, nitro- 1A'Cs
1203 CH3ONO Methyl nitrite 1A'C1
1204 NH2COOH Carbamic acid 1A'Cs
1205 NH2COOH Carbamic acid 1AC1
1206 H3BO3 Boric acid 1A'C3h
1207 H3AlO3 Aluminum hydroxide   
1208 C3H4O 2-Propyn-1-ol 1A'Cs
1209 C3H4O allenol 1A'Cs
1210 C3H4O Cyclopropanone 1A1C2v
1211 C3H4O Methylketene 1A'Cs
1212 CH2CHCHO Acrolein 1A'Cs
1213 CH2CHCHO Acrolein   
1214 NH2CONH2 Urea 1AC2
1215 NH2CONH2 Urea 1A1C2v
1216 NH2CONH2+ Urea cation 2A2C2
1217 NH2CSNH2 Thiourea 1AC2
1218 C2H4O2 1,3-dioxetane 1AgD2h
1219 CH3COOH Acetic acid 1A'Cs
1220 CH3OCHO methyl formate 1A'Cs
1221 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1222 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1223 NH3COOH+ protonated Carbamic acid 1A'Cs
1224 H2OHCOOH Water formic acid dimer 1 1AC1
1225 H2OHCOOH Water formic acid dimer 2 1AC1
1226 HCOOHH2O Formic acid water dimer 1AC1
1227 CH3COCH2 Acetonyl radical 2A"Cs
1228 CH2C(OH)NH2 1-amino vinyl alchohol   
1229 CH3C(OH)=NH Ethaninidic acid   
1230 CH3CHNOH Acetaldoxime 1A'CS trans
1231 CH3CHNOH Acetaldoxime 1A'CS cis
1232 CH3CONH2 Acetamide 1A'C1
1233 HCONHCH3 N-methylformamide 1A'CS cis
1234 HCONHCH3 N-methylformamide 1A'CS trans
1235 CH3CSNH2 Ethanethioamide   
1236 CH5N2O+ urea, N-protonated 1A'Cs
1237 H2NCOHNH2+ urea, protonated 1A'Cs
1238 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1239 C3H5OH Cyclopropanol 1AC1
1240 C3H6O 2-Propen-1-ol 1AC1
1241 C3H6O Acetone enol 1A'Cs
1242 C3H6O Oxetane 1A1C2v
1243 C3H6O Oxetane 1A'Cs
1244 C3H6O Propylene oxide 1AC1
1245 CH3CH2CHO Propanal 1A'Cs
1246 CH3COCH3 Acetone 1A1C2v
1247 CH3COCH3 Acetone 3A"Cs
1248 C3H6S Thietane 1A'Cs
1249 C3H6S Thiirane, methyl- 1AC1
1250 C2H6O2 1,2-Ethanediol 1AgC2h
1251 CH3OOCH3 dimethylperoxide 1AgC2h
1252 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1253 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1254 CH3SSCH3 Disulfide, dimethyl 1AC2
1255 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1256 C3H7OH 1-Propanol 1A'Cs
1257 C3H7OH 1-Propanol   
1258 CH3CHOHCH3 Isopropyl alcohol 1AC1
1259 CH3OC2H5 Ethane, methoxy- 1A'Cs
1260 C3H7SH 1-Propanethiol 1A'Cs
1261 CH3CHSHCH3 2-Propanethiol 1A'Cs
1262 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1263 H2OCH3OCH3 water dimethylether dimer 1AC1
1264 Li2F2 Lithium fluoride dimer   
1265 Na2Cl2 Disodium dichloride 1AgC2h
1266 C2F2 difluoroacetylene 1ΣgD∞h
1267 C2Cl2 dichloroacetylene 1ΣgC2h
1268 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1269 FNO2 Nitryl fluoride 1A1C2v
1270 FONO Nitrosyl hypofluorite 1A'CS cis
1271 ClNO2 Nitryl chloride 1A1C2v
1272 ClONO chlorine nitrite 1A'CS cis
1273 N2F2 (Z)-Difluorodiazene 1A1C2v
1274 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1275 CF2O Carbonic difluoride 1A1C2v
1276 CF2O+ Carbonic difluoride cation   
1277 CCl2O Phosgene 1A1C2v
1278 BF3 Borane, trifluoro- 1A'D3h
1279 BF3+ boron trifluoride cation 2B2C2v
1280 BF3+ boron trifluoride cation   
1281 AlF3 Aluminum trifluoride 1A1'D3h
1282 BClF2 Chlorodifluoroborane   
1283 AlF2Cl Aluminum chloride difluoride 1A1C2v
1284 ScF3 Scandium trifluoride 1A1'D3h
1285 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1286 BCl3 Borane, trichloro- 1A1'D3h
1287 BCl3+ Boron Trichloride cation   
1288 GaF3 Gallium trifluoride 1A1'D3h
1289 AlCl3 Aluminum trichloride 1A1'D3h
1290 GaCl3 Gallium trichloride 1A1'D3h
1291 ClO3- chlorate anion 1A1C3v
1292 CF3 Trifluoromethyl radical 2A1C3v
1293 CF3- Trifluoromethyl anion 1A1C3v
1294 CF3+ Trifluoromethyl cation 1A1'D3h
1295 CF2Cl difluorochloromethyl radical   
1296 SiF3 Silicon trifluoride radical 2A1C3v
1297 SiF3+ Silicon trifluoride cation 1A1'D3h
1298 CFCl2 dichlorofluoromethyl radical   
1299 CCl3 Trichloromethyl radical 2A1C3
1300 CCl3- Trichloromethyl anion 1A1C3v
1301 CCl3+ Trichloromethyl cation 1A1'D3h
1302 SiCl3 trichlorosilyl radical 2A1C3v
1303 SiCl3+ trichlorosilyl cation 1A1'D3h
1304 CBr3 tribromomethyl radical   
1305 FOOF Perfluoroperoxide 1AC2
1306 ClO2F Chloryl fluoride 1A'Cs
1307 ClOOCl Dichlorine dioxide 1AC2
1308 FSSF Difluorodisulfane 1AC2
1309 S2F2 Thio-thionyl fluoride 1A'Cs
1310 SOCl2 thionyl chloride 1A'Cs
1311 SSCl2 Thiothionyl chloride   
1312 SeOCl2 selenium oxychloride 1A'Cs
1313 NF3 Nitrogen trifluoride 1A1C3v
1314 NF3- Nitrogen trifluoride anion 2A1C3v
1315 NF3+ Nitrogen trifluoride cation 2A1C3v
1316 PF3 Phosphorus trifluoride 1A1C3v
1317 NCl3 nitrogen trichloride 1A1C3v
1318 AsF3 Arsenic trifluoride 1A1C3v
1319 PCl3 Phosphorus trichloride 1A1C3v
1320 AsCl3 Arsenous trichloride 1A1C3v
1321 NBr3 Nitrogen Tribromide 1A1C3v
1322 PBr3 Phosphorus tribromide 1A1C3v
1323 ClSSCl Disulfur dichloride 1AC2
1324 ClF3 Chlorine trifluoride 1A1'D3h
1325 ClF3 Chlorine trifluoride 1A1C2v
1326 BrF3 Bromine trifluoride 1A1C2v
1327 HClO3 Chloric Acid 1A'Cs
1328 HClO3 Chloric Acid 1AC1
1329 CHF3 Methane, trifluoro- 1A1C3v
1330 CHF2Cl difluorochloromethane 1A'Cs
1331 SiHF3 trifluorosilane   
1332 CHFCl2 fluorodichloromethane 1A'Cs
1333 CHCl3 Chloroform 1A1C3v
1334 CHBrF2 Methane, bromodifluoro- 1A'Cs
1335 SiHCl3 Trichlorosilane 1A1C3v
1336 CHFClBr fluorochlorobromomethane 1AC1
1337 CHBrCl2 Methane, bromodichloro- 1A'Cs
1338 CHBr2F dibromofluoromethane   
1339 CHBr3 bromoform 1A1C3v
1340 NF3H+ protonated nitrogen trifluoride 1A1C3v
1341 AsF3H+ Arsenic trifluoride, protonated   
1342 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1343 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1344 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1345 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1346 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1347 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1348 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1349 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1350 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1351 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1352 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1353 CH3COF Acetyl fluoride 1A'NULL
1354 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1355 CH3COCl Acetyl Chloride 1A'Cs
1356 C2H4F2 1,2-difluoroethane 1AgC2H anti
1357 C2H4F2 1,2-difluoroethane 1AC2 gauche
1358 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1359 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1360 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1361 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1362 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1363 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1364 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1365 CH2BrCH2Cl 1-bromo-2-chloroethane   
1366 CH2BrCH2Cl 1-bromo-2-chloroethane   
1367 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1368 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1369 CH2CHCH2F Allyl Fluoride   
1370 CH2CHCH2F Allyl Fluoride   
1371 CH3CHCHF trans-1-Fluoro-1-propene   
1372 C3H5Cl 1-Propene, 3-chloro- 1AC1
1373 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1374 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1375 CH2FCH2OH 2-fluoroethanol   
1376 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1377 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1378 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1379 CH2FCH2CH3 1-Fluoropropane   
1380 CH3CHFCH3 2-Fluoropropane 1A'Cs
1381 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1382 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1383 B5H9 pentaborane9   
1384 C5H4 pentatetraene   
1385 C5H5 cyclopentadienyl radical 2E1"D5h
1386 C5H5- cylopentadienyl anion 1A1'D5h
1387 C5H6 1,3-Cyclopentadiene 1A1C2v
1388 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1389 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1390 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1391 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1392 C5H6 Cyclopropylacetylene 1A'C1
1393 C5H6 Propellane 1A1D3h
1394 C5H7 1,3-pentadienyl radical 2B1C2v
1395 C5H7 cyclopentenyl radical 2A2C2v
1396 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1397 C5H8 1,2-Pentadiene 1A'C1
1398 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1399 C5H8 1,3-Pentadiene, (E)- 1A'C1
1400 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1401 C5H8 1,4-Pentadiene 1AC2
1402 C5H8 2,3-Pentadiene 1AC1
1403 C5H8 Bicyclo[1.1.1]pentane   
1404 C5H8 Cyclobutane, methylene- 1A'Cs
1405 C5H8 Cyclopentene 1A'Cs
1406 C5H8 Ethenylcyclopropane 1A'Cs
1407 C5H10 1-Butene, 2-methyl- 1AC1
1408 C5H10 2-Butene, 2-methyl- 1A'Cs
1409 C5H10 2-Pentene, (E)- 1A'Cs
1410 C5H10 2-Pentene, (Z)- 1AC1
1411 C5H10 Cyclopentane 1AC1
1412 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1413 CH2CHCH2CH2CH3 1-pentene 1AC1
1414 C5H11 2-Methylbut-2-yl radical 1AC1
1415 C5H12 Butane, 2-methyl- 1AC1
1416 C5H12 Pentane 1A1C2v
1417 C5H12 Propane, 2,2-dimethyl- 1A1Td
1418 Si(CH3)4 tetramethylsilane 1A1Td
1419 N2O3 Dinitrogen trioxide 1A'Cs
1420 C3H2N2 Malononitrile 1A1Cs
1421 CH2N4 1H-Tetrazole 1A'Cs
1422 C3H3N2 imidazolyl radical 2B1C2v
1423 C3H3N2- imidizolyl anion 1A1C2v
1424 C4H4N pyrrolide radical 2A2C2v
1425 C4H4N- pyrrolide anion 1A1C2v
1426 C3H4N2 1H-Imidazole 1A'Cs
1427 C3H4N2 2H-Imidazole 1A1C2v
1428 C3H4N2 4H-Imidazole 1A'Cs
1429 C4H5N (E)-2-Butenenitrile 1A'Cs
1430 C4H5N (Z)-2-Butenenitrile 1A'Cs
1431 C4H5N Cyclopropanecarbonitrile 1A'Cs
1432 C4H5N Pyrrole 1A1C2v
1433 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1434 C4H6N+ pyrrole, beta-protonated 1A'Cs
1435 C4H6N+ pyrrole, protonated 1A1C2v
1436 C3H6N2 3-Aminopropionitrile 1A'Cs
1437 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1438 CH3CH2CH2CN Butanenitrile 1A'Cs
1439 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1440 C5H8 Spiropentane 1A1D2d
1441 C4H9N Cyclobutylamine 1A'Cs
1442 C4H9N Pyrrolidine 1A'Cs
1443 C3H10N2 1,2-Diaminopropane 1AC1
1444 C(CH3)3NH2 2-Propanamine, 2-methyl- 1AC1
1445 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1446 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1447 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1448 NH(C2H5)2 diethylamine 1A'Cs
1449 C3O2 Carbon suboxide 1ΣGD∞h
1450 C3O2+ Carbon suboxide cation 2ΠUD∞h
1451 B2O3 diboron trioxide   
1452 B2O3 diboron trioxide   
1453 MgCO3 Magnesium Carbonate 1A1C2v
1454 BeCO3 Beryllium Carbonate 1A1C2v
1455 CaCO3 Calcium Carbonate 1A1C2v
1456 PO4--- phosphate 1A1Td
1457 SO4-- sulfate 1A1Td
1458 HOONO2 peroxy nitric acid 1AC1
1459 CHOOCHO diformyl ether   
1460 H2SO4 Sulfuric acid 1AC1
1461 C3H3NO Isoxazole 1A'Cs
1462 C3H3NO Oxazole 1A'Cs
1463 C3H3NS Thiazole   
1464 CH3NO3 Methyl nitrate 1A'Cs
1465 C4H4O Furan 1A1C2
1466 C4H4O+ Furan cation 1A1C2
1467 CH3COCCH 3-butyn-2-one 1A'Cs
1468 C4H4S Thiophene 1A1C2v
1469 C4H4Se selenophene   
1470 C3H4O2 β–Propiolactone 1A'Cs
1471 C3H4O2 2-Propenoic acid 1A'Cs
1472 C3H4O2 propanedial 1AC1
1473 C3H4O2 propenalol 1A'Cs
1474 C2H4O3 trioxolane124 1AC2
1475 HOCH2COOH Hydroxyacetic acid 1ACs
1476 CH2CHCONH2 Acrylamide 1ACs
1477 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1478 CH3OCH2CN Methoxyacetonitrile 1AC1
1479 CH5N3S Hydrazinecarbothioamide 1AC1
1480 H2NCH2COOH Glycine 1A'Cs
1481 CH3SO2NH2 methanesulfonamide 1A'Cs
1482 C4H6O cis-2-butenal 1ACs
1483 C4H6O Cyclobutanone 1A1C2v
1484 C4H6O Furan, 2,3-dihydro- 1AC1
1485 C4H6O Furan, 2,5-dihydro- 1A1Cs
1486 CH2CHOCHCH2 Vinyl ether 1A1C2v
1487 CHOCHCHCH3 2-Butenal 1A'Cs
1488 C4H6S Thiophene, 2,3-dihydro- 1AC1
1489 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1490 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1491 CH2CHSCHCH2 Divinyl sulfide   
1492 C2H6N2O Urea, methyl- 1AC1
1493 C3H6O2 1,3-Dioxolane 1AC2
1494 CH3CH2COOH Propanoic Acid 1A'Cs
1495 CH3COOCH3 methyl acetate 1A'Cs
1496 HCOOC2H5 Ethyl formate 1A'Cs
1497 C2H6O2S Dimethyl sulfone 1A1C2v
1498 CH3SSSCH3 dimethyl trisulfide 1AC2
1499 C3H7NO dimethylformamide 1A'Cs
1500 C3H7NO Propanamide 1A'C1
1501 C2H3OC2H5 Ethene, ethoxy- 1AC1
1502 C4H8O Cyclobutanol 1A'C1
1503 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1504 CH3COCH2CH3 2-Butanone 1A'Cs
1505 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1506 CHOCH2CH2CH3 Butanal 1A'Cs
1507 C4H8S Thiophene, tetrahydro- 1AC1
1508 C3H8O2 1,3-Propanediol 1AC1
1509 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1510 C3H8O2 Methane, dimethoxy- 1A1C2v
1511 C3H8O2 Propylene glycol 1AC1
1512 C3H8S2 1,3-Propanedithiol 1A1C1
1513 C4H10O 1-Butanol 1A'Cs
1514 C4H10O 1-Propanol, 2-methyl- 1AC1
1515 C4H10O 2-Butanol, (.+/-.)- 1AC1
1516 C4H10O Ethanol, 1,1-dimethyl- 1A'Cs
1517 C4H10O Ethoxy ethane 1A1C2v
1518 C4H10O Methyl propyl ether 1AC1
1519 C4H10O Propane, 2-methoxy- 1A'Cs
1520 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1521 C2H5SC2H5 Diethyl sulfide 1A1C2v
1522 C4H9SH 1-Butanethiol   
1523 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1524 CH3C(SCH3)HCH3 Propane, 2-(methylthio)-   
1525 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1526 FNO3 Fluorine nitrate 1A'Cs
1527 BrONO2 Bromine nitrate 1A'Cs
1528 TiCl4 Titanium tetrachloride 1A1Td
1529 ClO4- perchlorate anion 1A1Td
1530 BF4- tetrafluoroboron anion 1A1Td
1531 ClFO3 Perchloryl fluoride 1A1Cs
1532 SO2F2 Sulfuryl fluoride 1A1C2v
1533 SO2Cl2 Sulfuryl chloride 1A1C2v
1534 F3NO Nitrogen trifluoride oxide 1A1C3v
1535 F3PO Phosphoryl fluoride 1A1C3v
1536 Cl3PO Phosphoryl chloride 1A1C3v
1537 CF4 Carbon tetrafluoride 1A1Td
1538 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1539 SiF4 Silicon tetrafluoride 1A1Td
1540 CF2Cl2 difluorodichloromethane 1A1C2v
1541 TiF4 Titanium tetrafluoride 1A1Td
1542 CFCl3 Trichloromonofluoromethane 1A1C3v
1543 CF3Br Bromotrifluoromethane 1A1C3v
1544 GeF4 Germanium tetrafluoride 1A1Td
1545 CCl4 Carbon tetrachloride 1A1Td
1546 SiCl4 Silane, tetrachloro- 1A1Td
1547 CBrCl2F bromodichlorofluoromethane   
1548 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1549 CBr2ClF dibromochlorofluoromethane   
1550 CBr2Cl2 dibromodichloromethane 1A1C2v
1551 CFBr3 fluorotribromomethane 1A1C3v
1552 CBr3Cl tribromochloromethane 1A1C3v
1553 CBr4 Carbon tetrabromide 1A1Td
1554 SiBr4 Silicon tetrabromide 1A1Td
1555 GeBr4 Germanium tetrabromide   
1556 ClOF3 Chlorine trifluoride oxide 1A'Cs
1557 SF4 Sulfur tetrafluoride 1A1C2v
1558 SeF4 Selenium tetrafluoride   
1559 SCl4 Sulfur tetrachloride   
1560 C2HF3 Trifluoroethylene 1A'Cs
1561 CHClCCl2 Trichloroethylene 1A'Cs
1562 HClO4 perchloric acid 1ACs
1563 HSO3F Fluorosulfonic acid 1AC1
1564 CH2ClCCCl 1,3-dichloropropyne   
1565 CHCl2CCH 3,3-dichloropropyne   
1566 CHCl2CHO dichloroacetaldehyde   
1567 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1568 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1569 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1570 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1571 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1572 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1573 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1574 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1575 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1576 CH2FCH2CH2F 1,3-difluoropropane   
1577 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1578 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1579 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1580 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1581 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1582 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1583 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1584 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1585 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1586 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1587 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1588 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1589 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1590 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1591 C2H2N2O Furazan   
1592 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1593 NH3BF3 Amminetrifluoroboron 1A1C3v
1594 C6H2 hexatriyne 1ΣgD∞h
1595 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1596 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1597 C6H4 Benzyne 1A1C2v
1598 C6H5 phenyl 2A1C2v
1599 C6H6 Prismane   
1600 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1601 C6H6 2,4-Hexadiyne 1A1'D3h
1602 C6H6 Benzene 1A1gD6h
1603 C6H6 Benzvalene 1A1C2v
1604 C6H6 Dewar Benzene   
1605 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1606 C6H6 Trimethylenecycopropane 1A'D3h
1607 C6H7+ benzene, protonated 1A1C2v
1608 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1609 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1610 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1611 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1612 C6H8 1,4-Cyclohexadiene 1AgC2v
1613 C6H8 3-Methylenecyclopentene 1AC1
1614 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1615 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1616 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1617 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1618 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1619 C6H10 1,4-Hexadiene, (E)- 1AC1
1620 C6H10 1,4-Hexadiene, (Z)- 1AC1
1621 C6H10 1,5-Hexadiene 1AgC2
1622 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1623 C6H10 1-Hexyne 1A'Cs
1624 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1625 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1626 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1627 C6H10 2-Hexyne 1A'C1
1628 C6H10 3-Hexyne 1A1C2v
1629 C6H10 cyclohexene 1AC2
1630 C6H10 Cyclopentene, 1-methyl- 1AC1
1631 C6H10 Cyclopentene, 3-methyl- 1AC1
1632 C6H10 Cyclopentene, 4-methyl- 1AC1
1633 C6H12 (1R,2R)-1,2-dimethylcyclobutane 1ACs
1634 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1AgC2h
1635 C6H12 (E)-3-methylpent-2-ene 1AC1
1636 C6H12 (E)-hex-3-ene 1AGCi
1637 C6H12 (Z)-3-methylpent-2-ene 1AC1
1638 C6H12 (Z)-hex-3-ene 1AC2
1639 C6H12 2,3-dimethylbut-1-ene 1A'C2
1640 C6H12 3-methylenepentane 1AC1
1641 C6H12 cis-1,2-dimethylcyclobutane 1A'Cs
1642 C6H12 cis-1,3-dimethylcyclobutane 1A1C2v
1643 C6H12 Cyclohexane 1A1gChair
1644 C6H12 Cyclohexane 1Atwist boat
1645 C6H12 Cyclopentane, methyl- 1AC1
1646 C6H12 Ethylcyclobutane 1AC1
1647 C6H12 hex-1-ene 1A'Cs
1648 C6H14 Butane, 2,2-dimethyl- 1A'C1
1649 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1650 C6H14 Hexane 1AgC2h
1651 C6H14 Pentane, 2-methyl- 1AC1
1652 C6H14 Pentane, 3-methyl- 1A'Cs
1653 C4N2 2-Butynedinitrile 1ΣgD∞h
1654 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1655 C4H2N2 Fumaronitrile 1AgC2h
1656 C2H2N4 sym-tetrazine 1AgD2h
1657 C3H3N3 1,3,5-Triazine 1A1'D3h
1658 CH3N5 5-Aminotetrazole 1AC1
1659 C4H4N2 1,3-Diazine 1A1C2v
1660 C4H4N2 Pyrazine 1AgD2h
1661 C4H4N2 Pyridazine 1A1C2v
1662 C4H4N2 Succinonitrile 1AgC2h
1663 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1664 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1665 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1666 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1667 C5H5N Pyridine 1A1C2v
1668 B3N3H6 borazine 1A1'D3h
1669 C6H6 Fulvene 1A1C2v
1670 C5H6N+ Pyridinium 1A1C2v
1671 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1672 C5H7N (E)-2-Pentenenitrile 1A'Cs
1673 C5H7N (E)-3-Pentenenitrile 1AC1
1674 C5H7N (Z)-2-Pentenenitrile 1AC1
1675 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1676 C5H7N Cyclobutanecarbonitrile 1A'Cs
1677 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1678 C5H9N Butanenitrile, 2-methyl- 1AC1
1679 C5H9N Pentanenitrile 1A'Cs
1680 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1681 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1682 C5H11N Cyclopentanamine 1A'Cs
1683 C5H11N Piperidine 1A'NH equatorial
1684 C5H11N Piperidine 1A'NH axial
1685 C4H12N2 1,2-Butanediamine 1AC1
1686 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1687 C2O4-- oxalate anion 1AgD2h
1688 MgSO4 Magnesium Sulfate 1A1C2v
1689 N2O4 Dinitrogen tetroxide 1AgD2d
1690 C3H2O3 vinylene carbonate   
1691 C2H2O4 Oxalic Acid 1AgC2h
1692 C2H3NO3 Oxamic acid 1A'H out
1693 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1694 C2H4N2O2 Oxalamide 1AgC2h
1695 C2H4N2S2 Ethanedithioamide 1AGC2h
1696 C2H4CO3 Ethylene carbonate 1A1C2v
1697 C2H4CO3 Ethylene carbonate 1AC2
1698 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1699 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1700 C2H4O4 Formic acid dimer 1AGC2h
1701 C4H5NO 3-Methylisoxazole 1AC1
1702 C4H5NO Isoxazole, 5-methyl- 1AC1
1703 C4H5NS 4-Methylthiazole 1AC1
1704 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1705 C5H6O 2H-Pyran   
1706 C5H6O Pentadienal   
1707 C5H6S Thiophene, 2-methyl- 1A'Cs
1708 C5H6S Thiophene, 3-methyl- 1A'Cs
1709 C4H6O2 γ–Butyrolactone 1AC1
1710 C4H6O2 2,3-Butanedione 1AgC2h
1711 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1712 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1713 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1714 C4H6OS Vinyl sulfoxide 1A'Cs
1715 CH6N4S Carbonothioic dihydrazide 1AC2
1716 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1717 C2H6N2O2 Dimethylnitroamine 1AC1
1718 C3H6O3 1,3,5-Trioxane 1A1C1
1719 C3H6S3 1,3,5-Trithiane 1A1C3v
1720 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1721 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1722 C4H7NO 2-Pyrrolidinone 1AC1
1723 C4H7NO Ethoxyacetonitrile 1A'Cs
1724 C4H7NO Methacrylamide 1AC1
1725 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1726 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
1727 C3H7ONO Propyl nitrite 1A'Cs
1728 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1729 CH3CH(NH2)COOH Alanine 1AC1
1730 CH3NHCH2COOH Sarcosine 1AC1
1731 NH2CH2CH2COOH β–alanine 1AC1
1732 NH2COOC2H5 Urethane 1AC1
1733 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1734 C5H8O Cyclopentanone 1AC2
1735 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1736 C5H8O Methyl cyclopropyl ketone 1A'Cs
1737 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1738 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1739 NH2CONHC2H5 Urea, ethyl- 1AC1
1740 C4H8O2 1,3-Dioxane 1A'Cs
1741 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1742 C4H8O2 1,4-Dioxane 1AgC2h
1743 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1744 C4H8O2 Ethyl acetate 1A'Cs
1745 C4H8OS s-Ethyl thioacetate 1AC1
1746 C3H8O3 1,2,3-Propanetriol 1AC1
1747 C3H8O2S (Methylsulfonyl)ethane 1AC1
1748 C4H9NO Butanamide 1AC1
1749 C4H9NO Propanamide, 2-methyl- 1AC1
1750 C5H10O 2-Butanone, 3-methyl- 1AC1
1751 C5H10O 2H-Pyran, tetrahydro- 1A'C1
1752 C5H10O 2-methylbutyraldehyde 1AC1
1753 C5H10O 2-Pentanone 1A'Cs
1754 C5H10O 3-Pentanone 1A1C2v
1755 C5H10O Cyclopentanol 1AC1
1756 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
1757 C5H10O Pentanal 1A'C1
1758 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1759 C5H10S 3-Ethylthio-1-propene 1A'C1
1760 C5H10S Cyclopentanethiol 1AC1
1761 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
1762 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
1763 C4H10O2 1,1-Dimethoxyethane 1A'Cs
1764 C4H10O2 1,3-Butanediol 1AC1
1765 C4H10O2 1,4-Butanediol 1AgC2h
1766 C4H10O2 1,4-Butanediol   
1767 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
1768 C4H10OS Diethyl sulfoxide 1AC1
1769 C4H10S2 1,4-Butanedithiol 1AgC2h
1770 C4H11NO Diethylhydroxylamine 1A'Cs
1771 C5H12O 1-Butanol, 2-methyl- 1AC1
1772 C5H12O 1-Butanol, 3-methyl- 1A'Cs
1773 C5H12O 1-Pentanol 1A'Cs
1774 C5H12O 2-Butanol, 3-methyl- 1AC1
1775 C5H12O 2-Pentanol 1AC1
1776 C5H12O 3-Pentanol 1AC1
1777 C5H12O Butane, 1-methoxy- 1A'Cs
1778 C5H12O Propane, 1-ethoxy- 1A'Cs
1779 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
1780 C5H12S 1-Butanethiol, 2-methyl- 1AC1
1781 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
1782 C5H12S 1-Pentanethiol 1A'C1
1783 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
1784 C5H12S 2-Butanethiol, 3-methyl- 1AC1
1785 C5H12S Butane, 1-(methylthio)- 1A'Cs
1786 C5H12S Ethyl propyl sulfide 1A'Cs
1787 C5H12S Propane, 2-(ethylthio)- 1A'C1
1788 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
1789 C4F2 difluorobutadiyne   
1790 ClCOClCO Oxalyl chloride 1AGC2h
1791 CF3CN Acetonitrile, trifluoro- 1A1C3v
1792 CF3CN+ Acetonitrile, trifluoro- cation 2A'Cs
1793 B2Cl4 Diboron tetrachloride 1A1D2
1794 C2F4+ Tetrafluoroethylene cation 2B3uD2h
1795 C2ClF3 Ethene, chlorotrifluoro-   
1796 CF2CCl2 difluorodichloroethylene 1A1C2v
1797 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1798 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1799 C2Br4 tetrabromoethene   
1800 CF3OF Trifluoromethylhypofluorite 1A'Cs
1801 SiF5- silicon pentafluoride anion   
1802 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1803 PF5 Phosphorus pentafluoride 1A1'D3h
1804 AsF5 Arsenic pentafluoride 1A1'D3h
1805 PCl5 Phosphorus pentachloride 1A1'C4v
1806 SF5+ pentafluoro sulfur cation 1A1'D3h
1807 BrF5 bromine pentafluoride 1A1C4v
1808 ClF5 chlorinepentafluoride 1A1C4v
1809 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1810 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1811 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1812 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1813 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1814 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1815 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1816 CF3COOH trifluoroacetic acid 1A'Cs
1817 C4H3ClO Furan, 2-chloro 1A'Cs
1818 C4H3ClO Furan,3-chloro 1A'Cs
1819 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
1820 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
1821 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
1822 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
1823 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
1824 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
1825 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
1826 C5H11Cl Pentane, 1-chloro- 1A'Cs
1827 C4H8O2 Butanoic acid 1AC1
1828 C6H5CH2 benzyl radical 2B1Cs
1829 C7H7 cycloheptatrienyl radical 2A2C2v
1830 C7H7+ cycloheptatrienyl cation 1A1'D7h
1831 C6H5CH3 toluene 1A'Cs
1832 C7H8 Norbornadiene 1A1C2v
1833 C7H12 Norbornane 1A1C2v
1834 C7H16 3-methylhexane 1AC1
1835 C7H16 heptane 1A1C2v
1836 CH(CN)3 tricyanomethane   
1837 HN=C=C(CN)2 Dicyanoketenimine   
1838 C6H7N 2-Methylpyridine 1A'Cs
1839 C6H5NH2 aniline 1A'Cs
1840 N2O5 Dinitrogen pentoxide 1A'Cs
1841 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1842 C5H4O2 furfural 1A'OCCO cis
1843 C5H4O2 furfural 1A'OCCO trans
1844 C6H5O phenoxy radical 2B1C2v
1845 C5H5NO 2(1H)-Pyridinone 1A'Cs
1846 C5H5NO 2(3H)-Pyridinone 1ACs
1847 C5H5NO 2(5H)-Pyridinone 1A'Cs
1848 C5H5NO 2-Pyridinol 1A'Cs
1849 C5H5NO 3(2H)-Pyridinone 1A'Cs
1850 C5H5NO 3(4H)-Pyridinone 1A'C1
1851 C5H5NO 3(6H)-Pyridinone 1A'Cs
1852 C5H5NO 3-Pyridinol 1A'Cs
1853 C5H5NO 4(1H)-Pryidinone 1A'Cs
1854 C5H5NO 4(3H)-Pryidinone 1A'Cs
1855 C5H5NO 4-Pyridinol 1A'Cs
1856 C6H5OH phenol 1A'Cs
1857 C6H6O 2,5-Cyclohexadienone 1A1C2v
1858 HO2CCHNH2CH2OH Serine 1AC1
1859 C5H8O2 Acetylacetone   
1860 C7H10 Norbornene   
1861 C6H10O cyclohexanone 1A'Cs
1862 C6H12O Oxepane   
1863 F2CCCF2 tetrafluoroallene   
1864 CF3COO- trifluoro acetate anion 1A'Cs
1865 CF3COF trifluoroacetyl fluoride 1A'Cs
1866 PF6 Hexafluorophosphate neutral 2B2C2v
1867 PF6- Hexafluorophosphate ion 1A1GOh
1868 SF6 Sulfur Hexafluoride 1A1GOh
1869 SeF6 Selenium hexafluoride 1A1GOh
1870 SF5Cl sulfur chloropentafluoride 1A1C4v
1871 CF3CHF2 pentafluoroethane 1A'Cs
1872 C6H5F Fluorobenzene 1A1C2v
1873 C6H5Cl chlorobenzene 1A1C2v
1874 C6H5Br bromobenzene 1A1C2v
1875 C8H6 Calicene 1A1C2v
1876 C6H5CCH phenylacetylene 1A1C2v
1877 C6H5CHCH2 Styrene 1A'Cs
1878 C8H8 cubane 1A1GOh
1879 C8H8 cyclooctatetraene 1A1D2d
1880 C6H5CH2CH3 Ethylbenzene 1A'Cs
1881 CH3C6H4CH3 meta-xylene 1A'Cs
1882 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1883 C8H16 cyclooctane 1A1D4d
1884 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1885 C8H18 Octane 1AGC2h
1886 C6H5CN phenyl cyanide 1A1C2v
1887 C6H12N2 Triethylenediamine 1A1'D3h
1888 C6H12N2 Triethylenediamine 1A1D3
1889 S4N4 Tetrasulfur tetranitride   
1890 S8 Octasulfur 1A1D4d
1891 C6H4O2 parabenzoquinone 1AgD2h
1892 C6H5CHO benzaldehyde 1A'Cs
1893 C6H5OCH3 Anisole 1A'Cs
1894 C5H9NO2 Proline 1AC1
1895 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1896 C2F6 hexafluoroethane 1A1gD3d
1897 C2Cl6 hexachloroethane 1A1gD3d
1898 C6H4F2 orthodifluorobenzene 1A1C2v
1899 C6H4F2 1,4-difluorobenzene 1AgD2h
1900 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1901 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1902 C6H4Cl2 1,4-dichlorobenzene   
1903 C6H5NO nitrosobenzene 1A'Cs
1904 C9H20 Nonane 1A1C2v
1905 C(CN)4 tetracyanomethane 1A1Td
1906 C8H7N Indole 1A'Cs
1907 C3H3N3O3 cyanuric acid 1A1'D3h
1908 C6H5NO2 Nitrobenzene 1A1C2v
1909 C6H5COOH benzoic acid 1A'Cs
1910 C3F6 hexafluoropropene   
1911 C6H3F3 Benzene trifluoride 123 1A1C2v
1912 C8H18O 1-Octanol   
1913 C10H8 Azulene 1A1C2v
1914 C10H8 naphthalene 1AgD2h
1915 C10H10 bullvalene   
1916 C10H16 adamantane 1A1Td
1917 C10H22 Decane 1AGC2h
1918 C3F8 perfluoropropane 1A1C2v
1919 B12H12-- Dodecahydrododecaborate(2-)   
1920 C12H8 biphenylene 1AgD2h
1921 C12H10 biphenyl 1AD2
1922 C6H12O6 Inositol 1A1GD3d
1923 C6F6 hexafluorobenzene 1A1GD6h
1924 S2F10 disulphur decafluoride   
1925 C13H10 Fluorene   
1926 C14H10 Anthracene 1AgD2h
1927 C14H14 Bibenzyl 1AC2
1928 C12H10N2 azobenzene 1AGC2h
1929 C6H5COC6H5 benzophenone 1AC2
1930 C19H16 Triphenylmethane 1AC3
1931 C24H12 Coronene 1A1GD6h
1932 C60 Buckminsterfullerene 1AGIh

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 He- Helium atom anion he-  
6 HeH+ Helium hydride cation heh+  
7 Na Sodium atom na  
8 Na- Sodium atom anion na-  
9 K- Potassium atom anion k-  
10 K+ Potassium atom cation k+  
11 Cu- Copper atom anion cu-  
12 Cu+ Copper atom cation cu+  
13 KH+ Potassium hydrogen cation kh+  
14 Be- Beryllium atom anion be-  
15 Mg- Magnesium atom anion mg-  
16 Mg+ Magnesium atom cation mg+  
17 Ca- Calcium atom anion ca-  
18 Ca+ Calcium atom cation ca+  
19 Zn- Zinc atom anion zn-  
20 Zn+ Zinc atom cation zn+  
21 CaH+ Calcium monohydride cation cah+  
22 CaH2 Calcium Hydride cah2  
23 B- Boron atom anion b-  
24 B+ Boron atom cation b+  
25 BH2- boron dihydride anion bh2-  
26 BH2+ Boron dihydride cation bh2+  
27 BH3- boron trihydride anion bh3-  
28 GaH3 Gallium trihydride gah3  
29 C- Carbon atom anion c-  
30 C+ Carbon atom cation c+  
31 Si+ Silicon atom cation si+  
32 Ti- Titanium atom anion ti-  
33 Ti+ Titanium atom cation ti+  
34 Sn Tin atom sn  
35 Sn+ Tin cation sn+  
36 CH+ Methylidyne cation ch+  
37 GeH2- germylene anion geh2-  
38 CD4 methane-d4 cd4  
39 CH2D2 methane-d2 ch2d2  
40 CH3D methane-d ch3d  
41 CHD3 methane-d3 chd3  
42 SnH4 Stannane snh4  
43 N- Nitrogen atom anion n-  
44 N+ Nitrogen atom cation n+  
45 P- Phosphorus atom anion p-  
46 P+ Phosphorus atom cation p+  
47 Sb Antimony atom sb  
48 AsH+ Arsenic monohydride cation ash+  
49 SbH Antimony monohydride sbh  
50 AsH2+ Arsenic dihydride cation ash2+  
51 SbH3 Stibine sbh3  
52 O- Oxygen atom anion o-  
53 O+ Oxygen atom cation o+  
54 Cr Chromium atom cr  
55 Te Tellurium atom te  
56 Te+ Tellurium atom cation te+  
57 TeH Telluryl radical teh  
58 H2S- Hydrogen sulfide anion h2s-  
59 H2Te Hydrogen Telluride h2te  
60 Mn Manganese atom mn  
61 I Iodine atom iodine  
62 I- Iodine atom anion iodine-  
63 I+ Iodine atom cation iodine+  
64 HI Hydrogen iodide hi  
65 HI+ Hydrogen iodide cation hi+  
66 H2I+ Iodonium h2i+  
67 Ne- Neon atom anion ne-  
68 Ne+ Neon atom cation ne+  
69 Ar- Argon atom anion ar-  
70 Ar+ Argon atom cation ar+  
71 Xe Xenon atom xe  
72 NeH+ neon hydrogen cation neh+  
73 XeH+ Xenon, protonated xeh+  
74 Co Cobalt atom cobalt  
75 Ni Nickel atom ni  
76 Li2 Lithium diatomic li2  
77 LiK Lithium Potassium lik  
78 NaK Sodium Potassium nak  
79 K2 Potassium diatomic k2  
80 LiBe Lithium Beryllium libe  
81 LiMg Lithium magnesium limg  
82 NaBe Sodium Beryllium nabe  
83 NaMg Sodium Magnesium namg  
84 Ca2 Calcium diatomic ca2  
85 LiC Lithium Carbide lic  
86 Ge2 Germanium diatomic ge2  
87 CCH2 vinylidene vinylidene  
88 CuCH3 monomethyl copper cuch3  
89 C2H5+ Ethyl cation c2h5+  
90 C2H7+ Ethane, protonated c2h7+  
91 LiN+ Lithium Nitride cation lin+  
92 GaN Gallium mononitride gan  
93 AsN Arsenic mononitride asn  
94 AsP Arsenic monophosphide asp  
95 SbN Antimony nitride sbn  
96 As2 Arsenic diatomic as2  
97 HCN- Hydrogen cyanide anion hcn-  
98 CNH2 Aminomethylidyne radical cnh2  
99 CNH2+ N-protonated hydrogen isocyanide cnh2+  
100 H2CN Dihydrogen cyanide radical h2cn  
101 H2CN+ hydrocyanonium cation h2cn+  
102 HCNH methyleneazane hcnh  
103 HCNH+ N-protonated HCN hcnh+  
104 CH3NH3+ protonated methylamine ch3nh3+  
105 ZnS Zinc sulfide zns  
106 AsO Arsenic monoxide aso  
107 TeO Tellurium monoxide teo  
108 Te2 Tellurium diatomic te2  
109 HCS- Thioformyl anion hcs-  
110 HCS+ Thioformyl cation hcs+  
111 HNS Sulfur imide hns  
112 HNS- Sulfur imide anion hns-  
113 HS2 Thiosulfeno radical hs2  
114 HOCH hydroxycarbene hoch  
115 H2O2+ Hydrogen peroxide cation h2o2+  
116 NH3O Ammonia Oxide nh3o  
117 H2POH Phosphinous acid h2poh  
118 H3PO Phosphine oxide h3po  
119 H3O2+ hydrogen peroxide, protonated h3o2+  
120 CH3OH2+ Methanol, protonated ch3oh2+  
121 LiI Lithium Iodide lii  
122 NaI Sodium Iodide nai  
123 KI Potassium Iodide ki  
124 ZnF- Zinc monofluoride anion znf-  
125 ZnF+ Zinc monofluoride cation znf+  
126 BBr Boron monobromide bbr  
127 AlI Aluminum monoiodide ali  
128 NBr nitrogen monobromide nbr  
129 SbF Antimony monofluoride sbf  
130 SbCl Antimony monochloride sbcl  
131 BrO- Bromine monoxide anion bro-  
132 IO Iodine monoxide io  
133 IF Iodine monofluoride if  
134 ICl Iodine monochloride icl  
135 IBr Iodine monobromide ibr  
136 I2 Iodine diatomic i2  
137 I2+ Iodine diatomic cation i2+  
138 HCCl Chloromethylene hccl  
139 CHBr bromomethylene chbr  
140 HOBr+ Hypobromous acid cation hobr+  
141 HOI Hypoiodous acid hoi  
142 FHF Hydrogen difluoride fhf  
143 FHF- Hydrogen difluoride anion fhf-  
144 H2F2 Hydrogen fluoride dimer h2f2  
145 CD3Cl methyl chloride d3 cd3cl  
146 CH3I methyl iodide ch3i  
147 SiH3I Silyl Iodide sih3i  
148 Ne2 Neon diatomic ne2  
149 C3H3- Propargyl anion c3h3-  
150 C3H3+ cyclopropenyl cation cpr+  
151 CH3CHCH 1-propenyl radical ch3chch  
152 CuCN Copper cyanide cucn  
153 CN2 3H-Diazirin-3-ylidene cn2  
154 NCN Cyanoimidogen ncn  
155 N3- azide anion n3-  
156 HCNN diazomethyl radical hcnn  
157 CH3CHN methylmethaniminyl radical ch3chn  
158 CH2NCH3 N-methylmethanimine nmm  
159 NH2BHNH2 diaminoborane nh2bhnh2  
160 NH2CH2NH2 diaminomethane nh2ch2nh2  
161 NH2CH2NH3+ diaminoethane, protonated pdam  
162 Li2O+ dilithium oxide cation li2o+  
163 CNO- fulminate cno-  
164 NCO- cyanate nco-  
165 SCN- thiocyanide anion scn-  
166 BO2- Boron dioxide anion bo2-  
167 BO2+ Boron dioxide cation bo2+  
168 NNS Nitrogen sulfide nns  
169 PPO Phosphorus oxide phosphide ppo  
170 CO2- Carbon dioxide anion co2-  
171 GeS2 Germanium disulfide ges2  
172 SCTe Carbon sulfide Telluride scte  
173 PO2- Phosphorus dioxide anion po2-  
174 AsO2 Aresenic dioxide aso2  
175 S3- Sulfur trimer anion s3-  
176 TeO2 Tellurium Dioxide teo2  
177 CS2H+ Carbon disulfide, protonated cs2h+  
178 HNNO nitrosoazane hnno  
179 HCOO formate neutral radical hcoo  
180 Mg(OH)2 Magnesium dihydroxide h2mgo2  
181 H2O3 Hydrogen trioxide h2o3  
182 NaOCH3 Sodium methoxide naoch3  
183 CH2CHO Vinyloxy radical ch2cho  
184 CH2OOH CH2OOH radical ch2ooh  
185 H2CONH2+ protonated formamide h2conh2+  
186 NH3CHO+ Formamide, N-Protonated nh3cho+  
187 CH2(OH)2 methanediol ch2o2h2  
188 CH2CH2OH 2-hydroxy ethyl radical ch2ch2oh  
189 CH3CH2O Ethoxy radical ethoxy  
190 CH3OCH2 methoxymethyl radical ch3och2  
191 ICN Cyanogen iodide icn  
192 BeF2 Beryllium fluoride bef2  
193 MgF2 Magnesium fluoride mgf2  
194 BeCl2 Beryllium chloride becl2  
195 CaCl2 Calcium Chloride cacl2  
196 ZnCl2 Zinc dichloride zncl2  
197 BrNO Nitrosyl bromide brno  
198 INO Nitrosyl iodide ino  
199 CCl2- dichloromethylene anion ccl2-  
200 SF2- sulfur difluoride anion sf2-  
201 BrOCl Bromine hypochlorite brocl  
202 BrOBr Bromine oxide brobr  
203 F3- trifluoride anion f3-  
204 Cl3- trichloride anion cl3-  
205 I3- triiodide i3-  
206 COHCl Formyl chloride cohcl  
207 COHBr Formyl bromide cohbr  
208 HOClO Chlorous acid hoclo  
209 CH2FI fluoroiodomethane ch2fi  
210 CH2ClI chloroiodomethane ch2cli  
211 CH2BrI bromoiodomethane ch2bri  
212 CH2I2 Diiodomethane ch2i2  
213 C2H3I Vinyl iodide c2h3i  
214 CH3OCl methyl hypochlorite ch3ocl  
215 CH3SiFH2 fluoromethylsilane ch3sifh2  
216 C2H5I Ethyl iodide c2h5i  
217 KrF2 Krypton difluoride krf2  
218 XeF2 Xenon difluoride xef2  
219 C4H4 cyclobutadiene cbd  
220 B(CH3)3 trimethylborane bme3  
221 CH5N3 Guanidine guanidine  
222 CH6N3+ guanidinium ch6n3+  
223 C3H7N Azetidine azet  
224 As(CH3)3 trimethyl arsine tmas  
225 Li2O2 dilithium dioxide li2o2  
226 Na2O2 disodium dioxide na2o2  
227 CO3 Carbon trioxide co3  
228 NO3+ nitrogen trioxide cation no3+  
229 SO3- Sulfur trioxide anion so3-  
230 SeO3 selenium trioxide seo3  
231 TeO3 Tellurium trioxide teo3  
232 HSO3 Hydroxysulfonyl radical hso3  
233 C2H2CO cyclopropenone c2h2co  
234 HCCCHO 2-propynal hcccho  
235 H2CO3 Carbonic acid h2co3  
236 H2CS3 thiocarbonic acid h2cs3  
237 H2NO3+ Nitric Acid, Protonated h2no3+  
238 H3CO3+ carbonic acid, protonated h3co3+  
239 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
240 C2H5OO ethylperoxy radical c2h5oo  
241 CH3COCH3- acetone anion ch3coch3-  
242 CH3CSCH3 Thioacetone ch3csch3  
243 CH3COHCH3+ acetone, protonated acetoneh+  
244 Na2F2 Sodium Fluoride Dimer na2f2  
245 BrONO Bromine nitrite brono  
246 COFCl Carbonic chloride fluoride cofcl  
247 Cl2CS Thiophosgene cl2cs  
248 COBr2 Carbonic dibromide cobr2  
249 BF3- Borane, trifluoro- anion bf3-  
250 BBr3 Boron tribromide bbr3  
251 AlBr3 Aluminum Bromide albr3  
252 ClO3 Chlorine trioxide clo3  
253 BrO3- Bromate anion bro3-  
254 F2SO Thionyl Fluoride f2so  
255 SbF3 Antimony Trifluoride sbf3  
256 SbCl3 Antimony Trichloride sbcl3  
257 AsBr3 Arsenic tribromide asbr3  
258 NI3 Nitrogen triiodide ni3  
259 PI3 Phosphorus triiodide pi3  
260 SF3 Sulfur trifluoride sf3  
261 IF3 iodone trifluoride if3  
262 CDCl3 trichloromethane-d cdcl3  
263 CHF2I difluoroiodomethane chf2i  
264 CHFClI fluorochloroiodomethane chfcli  
265 CHCl2I dichloroiodomethane chcl2i  
266 CHClBr2 Methane, dibromochloro- chclbr2  
267 CHI3 Iodoform chi3  
268 C2H2Br2 1,1-dibromoethene c2h2br2  
269 CH2FCHO Fluoroacetaldehyde ch2fcho  
270 CH2CFCH3 2-fluoropropene 2fpro  
271 CH3CH2CH2Br n-propyl bromide prbr  
272 CH3CHBrCH3 i-propyl bromide iprbr  
273 C3H9O+ trimethyl oxonium cation c3h9o+  
274 C5H8 1-pentyne a1pentyne  
275 CH3CCCH2CH3 2-Pentyne 2pentyne  
276 C2H3N3 1H-1,2,4-Triazole c288880  
277 C3H4N2 1H-Pyrazole 1hpyraz  
278 C4H5N 2H-pyrrole pyrrole2  
279 C4H5N 3H-pyrrole pyrrole3  
280 CH2CHCH2CN Allylcyanide ch2chch2cn  
281 NC4H12+ tetramethyl ammonium cation nc4h12+  
282 ONONO Nitrosyl nitrite onono  
283 HSO4- bisulfate anion hso4-  
284 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
285 C3H2O2 Propiolic acid c3h2o2  
286 CHOCOOH oxo acetic acid oaa  
287 H2SeO4 Selenic acid h2seo4  
288 CH3C(O)OO acetyl peroxy radical ch3coo2  
289 H3PO4 Phosphoric Acid h3po4  
290 C4H4O Furan furan  
291 C3H4O2 Methyl glyoxal megly  
292 HOCHCCHOH allenediol aldiol  
293 C2H4O3 1,2,3-trioxolane c2h4o3  
294 C4H8O Furan, tetrahydro- thf  
295 C4H10O+ 1-Butanol cation butanol1+  
296 ClONO2 Chlorine nitrate clono2  
297 CCl4+ Carbon tetrachloride cation ccl4+  
298 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
299 CF3I trifluoroiodomethane cf3i  
300 CBrCl3 Methane, bromotrichloro- cbrcl3  
301 GeCl4 Germanium Tetrachloride gecl4  
302 CCl3I trichloroiodomethane ccl3i  
303 CFClBrI fluorochlorobromoiodomethane cfclbri  
304 CF2I2 difluorodiiodomethane cf2i2  
305 CCl2I2 dichlorodiiodomethane ccl2i2  
306 CBr3I tribromoiododmethane cbr3i  
307 CI4 tetraiodomethane ci4  
308 SiI4 silicon tetraiodide sii4  
309 C2HF3+ Trifluoroethylene cation c2hf3+  
310 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
311 CF3OH trifluoromethanol cf3oh  
312 CHClCCHCl 1,3-dichloroallene chclcchcl  
313 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
314 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
315 SiCl3CH3 methyltrichlorosilane sicl3ch3  
316 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
317 NH3BCl3 Amminetrichloroboron nh3bcl3  
318 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
319 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
320 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
321 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
322 C4H9F 1-fluorobutane butaf1  
323 CH3CHFCH2CH3 2-fluorobutane butaf2  
324 XeF4 Xenon tetrafluoride xef4  
325 C6H5- phenyl anion phenyl-  
326 C6H6 3,4-Dimethylenecyclobutene cb34m  
327 C6H6+ Benzene cation c6h6+  
328 C6H8 1,3-Cyclohexadiene cyhexadiene13  
329 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
330 C6H12 (E)-2-Hexene e2hexene  
331 C6H12 (Z)-hex-2-ene z2hexene  
332 C6H12 2,3-dimethyl-but-2-ene tmeet  
333 C5H5N E-2,4-pentadienenitrile bdcn  
334 Li2CO3 Lithium Carbonate li2co3  
335 Na2CO3 Sodium Carbonate na2co3  
336 C4H4O2 2(5H)-Furanone furanone  
337 C5H6O 2-methylfuran furan2m  
338 C5H6O 3-Methylfuran furan3m  
339 C4H6O2 Crotonic Acid crot  
340 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
341 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
342 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
343 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
344 C5H12S 2-Butanethiol, 2-methyl- c1679090  
345 B2F4 Diboron tetrafluoride b2f4  
346 C2F4 Tetrafluoroethylene c2f4  
347 C2FCl3 fluorotrichloroethene c2fcl3  
348 C2Cl4 Tetrachloroethylene c2cl4  
349 SF5 Sulfur pentafluoride sf5  
350 SbCl5 Antimony pentachloride sbcl5  
351 IF5 pentafluoroiodine if5  
352 CF3CHO trifluoroacetaldehyde cf3cho  
353 CCl3CHO trichloroacetaldehyde ccl3cho  
354 CHF2CHF2 1,1,2,2-tetrafluoroethane chf2chf2  
355 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
356 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
357 C7H8 cycloheptatriene cht  
358 C7H8 Quadricyclane qucy  
359 C7H14 cycloheptane c7h14  
360 C7H16 2-methylhexane 2mhex  
361 C6H13N 2-Methylpiperidine pip2m  
362 C6H13N cyclohexanamine cham  
363 C6H15N triethylamine tea  
364 C4H2O3 Maleic Anhydride malan  
365 C6H6O 2,4-Cyclohexadienone c24599573  
366 C6H5SH Benzenethiol phsh  
367 C4H8O2S Sulfolane sulfolane  
368 CH(C2H3)3 trivinyl methane tvm  
369 C6H12O hexanal c6h12o  
370 C3H7OC3H7 di-n-propyl ether propr  
371 CF3COCl trifluoroacetyl chloride cf3cocl  
372 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
373 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
374 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
375 CCl3CHCl2 pentachloroethane ccl3chcl2  
376 C8H6 benzocyclobutadiene bcbd  
377 C8H6 Pentalene pentalene  
378 CH3C6H4CH3 paraxylene pxylene  
379 C4O4-- squarate dianion c4o4--  
380 C4H4N2O2 Uracil uracil  
381 C6H12O2 Methyl pivalate c598981  
382 C6H12O2 Hexanoic acid hexa  
383 C4F4 tetrafluorcyclobutadiene c4f4  
384 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
385 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
386 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
387 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
388 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
389 IF7 Iodine heptafluoride if7  
390 C6H4F2 metadifluorobenzene mdfb  
391 C9H8 Indene indene  
392 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
393 C9H12 n-propyl benzene prbz  
394 C5H4N4 purine purine  
395 CH3COC6H5 acetophenone acph  
396 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
397 C6N4 Tetracyanoethylene tcne  
398 C6N4- tetracyanoethylene anion tcne-  
399 C4F6 perfluorobutadiene c4f6  
400 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
401 Fe(CO)5 Iron pentacarbonyl ipc  
402 Fe(C5H5)2 ferrocene fecp2  
403 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
404 C12H8 Acenaphthylene acenaph  
405 C12H10 Heptalene heptalene  
406 C14H10 Phenanthrene phenanthrene  
407 C16H10 Pyrene pyrene  
408 C18H12 Tetracene tetracene