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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 BLYP /cc-pVDZ

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count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 H+ Hydrogen atom cation  Kh
4 D2 Deuterium diatomic 1ΣgD∞h
5 H2 Hydrogen diatomic 1ΣgD∞h
6 H2- hydrogen diatomic anion 2Σu+D∞h
7 H2+ Hydrogen cation 2Σg+D∞h
8 HD Deuterium hydride 1ΣgD∞h
9 H3+ hydrogen trimer cation 1A1'D3h
10 He Helium atom 1SKh
11 He Helium atom   
12 He- Helium atom anion 2SKh
13 He+ Helium atom cation 2SKh
14 HeH+ Helium hydride cation 1ΣC∞v
15 He2+ helium diatomic cation 2ΣuD∞h
16 Li Lithium atom 2SKh
17 Li- Lithium atom anion 1SKh
18 Li+ Lithium atom cation 1SKh
19 Na Sodium atom 2SKh
20 Na- Sodium atom anion 1SKh
21 Na+ Sodium atom cation 1SKh
22 LiH Lithium Hydride 1ΣC∞v
23 LiH- lithium hydride anion 2ΣC∞v
24 LiH+ lithium hydride cation 2ΣC∞v
25 NaH sodium hydride 1ΣC∞v
26 NaH- sodium hydride anion 2ΣC∞v
27 NaH+ sodium hydride cation 2ΣC∞v
28 Be Beryllium atom 1SKh
29 Be- Beryllium atom anion 2PKh
30 Be+ Beryllium atom cation 2SKh
31 Mg Magnesium atom 1SKh
32 Mg- Magnesium atom anion 2PKh
33 Mg+ Magnesium atom cation 2SKh
34 Ca Calcium atom 1SKh
35 BeH beryllium monohydride 2ΣC∞v
36 BeH- berylium monohydride anion 1ΣC∞v
37 BeH+ beryllium monohydride cation 1ΣC∞v
38 MgH magnesium monohydride 2ΣC∞v
39 MgH- magnesium monohydride anion 1ΣC∞v
40 MgH+ magnesium monohydride cation 1ΣC∞v
41 CaH Calcium monohydride 2ΣC∞v
42 CaH+ Calcium monohydride cation 2ΣC∞v
43 TiH Titanium monohydride 4ΦC∞v
44 ZnH+ Zinc, protonated   
45 BeH2 beryllium dihydride 1ΣgD∞h
46 BeH2+ Beryllium dihydride cation 2ΣC∞v
47 BeH2+ Beryllium dihydride cation 2ΣuD∞h
48 BeH2+ Beryllium dihydride cation   
49 MgH2 magnesium dihydride 1ΣgD∞h
50 B Boron atom 2PKh
51 B Boron atom 4PKh
52 B- Boron atom anion 3PKh
53 B+ Boron atom cation 1SKh
54 Al Aluminum atom 2PKh
55 Al- Aluminum atom anion 3PKh
56 Al+ Aluminum atom cation 1SKh
57 Sc Scandium atom 2DKh
58 Sc+ Scandium cation 3DKh
59 Ga Gallium atom 2P 
60 Ga- Gallium atom anion 3POh
61 Ga+ Gallium atom cation 1S 
62 BH Boron monohydride 1ΣC∞v
63 BH Boron monohydride 3ΠC∞v
64 BH- boron monohydride anion 2ΠC∞v
65 BH- boron monohydride anion 4ΣC∞v
66 BH+ boron monohydride cation 2ΣC∞v
67 AlH aluminum monohydride 1ΣC∞v
68 AlH- aluminum monohydride anion 2ΠC∞v
69 AlH+ aluminum monohydride cation 2ΣC∞v
70 ScH Scandium monohydride 1ΣC∞v
71 ScH+ Scandium monohydride cation 2ΣC∞v
72 GaH Gallium monohydride 1ΣC∞v
73 GaH+ Gallium monohydride cation 2ΣC∞v
74 BH2 boron dihydride 2A1C2v
75 BH2- boron dihydride anion 3B1C2v
76 BH2- boron dihydride anion 1A1C2v
77 BH2+ Boron dihydride cation 1ΣgD∞h
78 AlH2 aluminum dihydride 2A1C2v
79 AlH2- aluminum dihydride anion 1A1C2v
80 AlH2+ aluminum dihydride cation 1ΣgD∞h
81 BH3 boron trihydride 1A1'D3h
82 BH3- boron trihydride anion 2A2"D3h
83 BH3+ boron trihydride cation 2E'D3h
84 BH3+ boron trihydride cation 2B2C2v
85 BH3+ boron trihydride cation  C2v
86 AlH3 aluminum trihydride 1A1'D3h
87 AlH3- aluminum trihydride anion 2A2"D3h
88 AlH3- aluminum trihydride anion  C3v
89 AlH3+ aluminum trihydride cation 2ED3h
90 AlH3+ aluminum trihydride cation 2A1C2v
91 ScH3 Scandium trihydride 1A1'D3h
92 ScH3 Scandium trihydride 1A1C3v
93 GaH3 Gallium trihydride 1A1'D3h
94 BH4 borohydride 2B2C2v
95 BH4- borohydride anion 1A1Td
96 AlH4- Aluminum tetrahydride anion 1A1Td
97 C Carbon atom 3P0Kh
98 C Carbon atom 3P1Kh
99 C- Carbon atom anion 4SKh
100 C- Carbon atom anion 2DKh
101 C+ Carbon atom cation 2PKh
102 Si Silicon atom 3PKh
103 Si Silicon atom 1SKh
104 Si- Silicon atom anion 4SKh
105 Si+ Silicon atom cation 2PKh
106 Ge Germanium atom 3PKh
107 Ge- Germanium anion 4SKh
108 Ge+ Germanium cation 2PKh
109 CH Methylidyne 2Π1/2C∞v
110 CH Methylidyne 4Σ-C∞v
111 CH- methylidyne anion 3ΣC∞v
112 CH+ Methylidyne cation 1ΣC∞v
113 SiH Silylidyne 2ΠC∞v
114 SiH- silicon monohydride anion 3ΣC∞v
115 SiH+ silicon monohydride cation 1ΣC∞v
116 GeH germylidene 2ΠC∞v
117 GeH+ Germaniun monohyrdide cation 1ΣC∞v
118 CH2 Methylene 3B1C2v
119 CH2 Methylene 3ΣGD∞h
120 CH2 Methylene 1A1C2v
121 CH2- methylene anion 2B1C2v
122 CH2+ methylene cation 2A1C2v
123 CH2+ methylene cation 2ΠD∞h
124 SiH2 silicon dihydride 1A1C2v
125 SiH2 silicon dihydride 3B1C2v
126 SiH2- silicon dihydride anion 2B1C2v
127 SiH2+ silicon dihydride cation 2A1C2v
128 GeH2 germylene 1A1C2v
129 GeH2- germylene anion 2B1C2v
130 CH3 Methyl radical 2A1D3h
131 CH3- methyl anion 1A1C3v
132 CH3+ methyl cation 1A1'D3h
133 SiH3 Silyl radical 2A1C3v
134 SiH3- Silyl anion 1A1C3v
135 SiH3+ Silyl cation 1A1'D3h
136 GeH3 Germyl radical 2A1C3v
137 GeH3+ germyl cation 1A1'D3h
138 CD4 methane-d4 1A1Td
139 CH2D2 methane-d2 1A1C2v
140 CH3D methane-d 1A1C3v
141 CH4 Methane 1A1Td
142 CH4- Methane anion 2A1Td
143 CH4- Methane anion 2A1C3v
144 CH4+ Methane cation 2B1C2v
145 CH4+ Methane cation 2T2Td
146 CH4+ Methane cation 2B2D2d
147 CHD3 methane-d3 1A1C3v
148 SiH2D2 silane-d2   
149 SiH4 Silane 1A1Td
150 GeH4 Germane 1A1Td
151 SiH5+ Silane, protonated   
152 N Nitrogen atom 4SKh
153 N- Nitrogen atom anion 3SKh
154 N+ Nitrogen atom cation 3PKh
155 P Phosphorus atom 4SKh
156 P- Phosphorus atom anion 3PKh
157 P+ Phosphorus atom cation 3PKh
158 V Vanadium atom 4FKh
159 V+ Vanadium atom cation 5DKh
160 As Arsenic atomic 4SKh
161 As- Arsenic anion 3PKh
162 As+ Arsenic cation 3PKh
163 NH Imidogen 3Σ-C∞v
164 NH Imidogen 1Σ+C∞v
165 NH- Imidogen anion 2ΠC∞v
166 NH+ imidogen cation 2ΠC∞v
167 PH phosphorus monohydride 3Σ-C∞v
168 PH phosphorus monohydride 1ΔC∞v
169 PH- phosphorus monohydride anion 2ΠC∞v
170 PH+ phosphorus monohydride cation 2ΠC∞v
171 AsH Arsenic monohydride 3ΣC∞v
172 AsH Arsenic monohydride 1ΣC∞v
173 AsH+ Arsenic monohydride cation 2ΠC∞v
174 ND2 Amidogen-d2 2B1C2v
175 NH2 Amino radical 2B1C2v
176 NH2- amino anion 1A1C2v
177 NH2+ Amino cation 3B1C2v
178 NH2+ Amino cation 1A1C2v
179 PH2 Phosphino radical 2B1C2v
180 PH2- Phosphino anion 1A1C2v
181 PH2+ Phosphino cation 1A1C2v
182 AsH2 Arsenic dihydride 2A1C2v
183 AsH2+ Arsenic dihydride cation 1A1C2v
184 ND3 Ammonia-d3 1A1C3v
185 NH3 Ammonia 1A1C3v
186 NH3- Ammonia anion 2A1C3v
187 NH3+ ammonia cation 2A2"D3h
188 PH3 Phosphine 1A1C3v
189 PH3+ Phosphine cation 2A1C3v
190 AsH3 Arsine 1A1C3v
191 AsH3+ Arsine cation 2A1C3v
192 AsH4+ Arsonium   
193 NH4 Ammonium radical   
194 NH4+ ammonium cation 1A1Td
195 PH4 Phosphoranyl radical   
196 PH4+ phosphonium cation   
197 O Oxygen atom 3SKh
198 O- Oxygen atom anion 2PKh
199 O+ Oxygen atom cation 4SKh
200 S Sulfur atom 3PKh
201 S Sulfur atom   
202 S- Sulfur atom anion 2PKh
203 S+ Sulfur atom cation 4SKh
204 Se Selenium atom 3PKh
205 Se- Selenium atom anion 2PKh
206 Se+ Selenium atom cation 4SKh
207 DO Hydroxyl-d 2ΠC∞v
208 OH Hydroxyl radical 2ΠC∞v
209 OH- hydroxide anion 1ΣC∞v
210 OH+ hydoxyl cation 3ΣC∞v
211 OH+ hydoxyl cation 1ΣC∞v
212 DS Mercapto-d 2ΠC∞v
213 HS Mercapto radical 2ΠC∞v
214 HS- mercapto anion 1ΣC∞v
215 HS+ sulfur monohydride cation 3ΣC∞v
216 CrH Chromium hydride 6ΣC∞v
217 CrH+ Chromium hydride cation 5ΣC∞v
218 HSe Selenium monohydride 2ΠC∞v
219 HSe- selenium monohydride anion 1ΣC∞v
220 HSe+ selenium monohydride cation 3ΣC∞v
221 HSe+ selenium monohydride cation 1ΣC∞v
222 D2O Deuterium oxide 1A1C2v
223 H2O Water 1A1C2v
224 H2O- water anion 2A1C2v
225 H2O- water anion 2A'Cs
226 H2O+ water cation 2B1C2v
227 HDO Water-d1 1A1C2v
228 D2S Hydrogen sulfide-d2 1A1C2v
229 H2S Hydrogen sulfide 1A1C2v
230 H2S- Hydrogen sulfide anion 2A'Cs
231 H2S+ Hydrogen sulfide cation 2B1C2v
232 H2Se Hydrogen selenide 1A1C2v
233 H2Se+ Hydrogen selenide cation 2B1C2v
234 H3O+ hydronium cation 1A1C3v
235 H3S+ Sulfonium cation 1A1C3v
236 H3Se+ Hydrogen Selenide, protonated 1A1C3v
237 F Fluorine atom 2PKh
238 F- Fluorine atom anion 1SKh
239 F+ Fluorine atom cation 3SKh
240 F+ Fluorine atom cation 1DKh
241 Cl Chlorine atom 2PKh
242 Cl- Chlorine atom anion 1SKh
243 Cl+ Chlorine atom cation 3PKh
244 Cl+ Chlorine atom cation 1DKh
245 Br Bromine atom 2PKh
246 Br- Bromine atom anion 1SKh
247 Br+ Bromine atom cation 3PKh
248 DF Hydrofluoric acid-d 1ΣC∞v
249 HF Hydrogen fluoride 1ΣC∞v
250 HF- hydrogen fluoride anion 2ΣC∞v
251 HF+ hydrogen fluoride cation 2ΠC∞v
252 DCl Hydrochloric acid-d 1ΣC∞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 2ΣC∞v
273 NeH+ neon hydrogen cation 1ΣC∞v
274 ArH+ Argon hydride cation 1ΣC∞v
275 KrH+ Protonated Krypton 1ΣC∞v
276 H2Ar H2 Ar dimer 1ΣC∞v
277 Li2 Lithium diatomic 1ΣgD∞v
278 Li2- lithium diatomic anion 2ΣuD∞h
279 NaLi lithium sodium 1ΣC∞v
280 NaLi- lithium sodium anion 2ΣC∞v
281 NaLi+ lithium sodium cation 2ΣC∞v
282 Na2 Sodium diatomic 1ΣgD∞h
283 Na2- sodium diatomic anion 2ΣuD∞h
284 Na2+ sodium diatomic cation 2ΣgD∞h
285 LiBe Lithium Beryllium 2ΣC∞v
286 LiMg Lithium magnesium 2ΣC∞v
287 NaBe Sodium Beryllium 2ΣC∞v
288 NaMg Sodium Magnesium 2ΣC∞v
289 Be2 Beryllium diatomic 1ΣgD∞h
290 Be2 Beryllium diatomic 3ΠgD∞h
291 Be2- Beryllium diatomic anion 2ΠuD∞h
292 Be2+ Beryllium diatomic cation 2ΣuD∞h
293 BeMg Beryllium Magnesium 1ΣC∞v
294 Mg2 Magnesium diatomic 1ΣgD∞h
295 Mg2- magnesium diatomic anion 2ΠUD∞h
296 Mg2+ magnesium diatomic cation 2ΣuD∞h
297 Ca2 Calcium diatomic 1ΣGD∞h
298 LiB Lithium boride 3ΠC∞v
299 LiAl Lithium Aluminum   
300 NaAl Sodium aluminum 1ΣC∞v
301 BeB Beryllium monoboride 2ΠC∞v
302 B2 Boron diatomic 3ΣgD∞h
303 B2 Boron diatomic 1ΣgD∞h
304 B2 Boron diatomic 5ΣuD∞h
305 B2- Boron diatomic anion 4ΣgD∞h
306 B2+ Boron diatomic cation 2ΠD∞h
307 BAl Boron Aluminum 3ΣC∞v
308 Al2 Aluminum diatomic 3ΣgD∞h
309 Al2 Aluminum diatomic 1ΣgD∞h
310 Al2- aluminum diatomic anion 4ΣgD∞h
311 Al2+ aluminum diatomic cation 2ΣgD∞h
312 BGa Boron Gallium 3ΣC∞v
313 AlGa Aluminum Gallium 3ΣC∞v
314 AlGa Aluminum Gallium 1ΣC∞v
315 Ga2 Gallium diatomic 3Piu 
316 HBBH Diborane(2) 3ΣGD∞h
317 LiBH4 Lithium borohydride 1A1C3v
318 B2H4 Diborane(4) D2d 1A1D2d
319 HBHHBH Diborane(4) C2V 1A1C2v
320 B2H6 Diborane 1AgD2h
321 B2H6+ Diborane cation   
322 Al2H6 dialane 1AGD2h
323 Ga2H6 digallane 1AGD2h
324 LiC Lithium Carbide 4ΣC∞v
325 BeC Beryllium Carbide 3Σ-C∞v
326 BeC Beryllium Carbide   
327 CaC Calcium monocarbide   
328 BC boron monocarbide 4Σ-C∞v
329 BC boron monocarbide 2ΠC∞v
330 BC- boron monocarbide anion 3ΠuC∞v
331 BC- boron monocarbide anion 1Σg+C∞v
332 BC+ boron monocarbide cation 3ΣC∞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 SiC+ silicon monocarbide cation 2ΠC∞v
346 Si2 Silicon diatomic 3ΣgD∞h
347 Si2 Silicon diatomic 1ΣgD∞h
348 Si2- silcon diatomic anion 2ΣgD∞h
349 Si2+ silcon diatomic cation 2ΠD∞h
350 GeC Germanium monocarbide 1ΣC∞v
351 GeC Germanium monocarbide   
352 SiGe Silicon Germanium   
353 Ge2 Germanium diatomic 3ΣgD∞h
354 C2H Ethynyl radical 2ΣC∞v
355 C2H Ethynyl radical   
356 C2H- Ethynyl anion 1ΣC∞v
357 C2H+ Ethynyl cation 3ΠC∞v
358 C2H+ Ethynyl cation 1ΣC∞v
359 C2H2 Acetylene 1ΣgD∞h
360 C2H2+ acetylene cation 2ΠuD∞h
361 C2H2+ acetylene cation   
362 CCH2 vinylidene 1A1C2v
363 CCH2 vinylidene 3B2C2v
364 H2CC- vinylidene anion   
365 HCCH- acetylene anion   
366 HCCH- acetylene anion   
367 Si2H2 disilyne   
368 Si2H2 disilyne   
369 Si2H2 disilyne   
370 Si2H2 disilyne   
371 CH3Li methyl lithium 1A1C3v
372 CH2BH methyleneborane 1A1C2v
373 C2H3 vinyl 2A'Cs
374 C2H3- vinyl anion 1A'Cs
375 C2H3+ vinyl cation 1A1C2V bridging H
376 C2H3+ vinyl cation 1A1C2V HCCH2
377 C2H4 Ethylene 1AgD2h
378 C2H4- Ethylene anion 2B2gD2h
379 C2H4- Ethylene anion 2AgC2h
380 C2H4+ Ethylene cation 2B3uD2h
381 C2H4+ Ethylene cation 2B3D2
382 CH3CH methylmethylene 3A"Cs
383 CH2SiH2 silaethylene 1A1C2v
384 Si2H4 Disilene   
385 Si2H4 Disilene   
386 Si2H4 Disilene   
387 CH3BH2 methylborane 1A'Cs
388 C2H5 Ethyl radical 2A'Cs
389 C2H5- Ethyl anion 1A'Cs
390 C2H5+ Ethyl cation 1A1C2v
391 C2H6 Ethane 1A1gD3d
392 C2H6 Ethane 1A1'D3h
393 C2H6+ ethane cation 2BgC2h
394 C2H6+ ethane cation 2AgCi
395 CH3SiH3 methyl silane 1A1C3
396 Si2H6 disilane 1EuD3d
397 GeH3CH3 methyl germane 1A1C3v
398 C2H7+ Ethane, protonated 1AC2
399 LiN Lithium Nitride 3ΣC∞v
400 LiN Lithium Nitride 1ΣC∞v
401 LiN+ Lithium Nitride cation 4ΣC∞v
402 LiP Lithium monophosphide   
403 LiP Lithium monophosphide   
404 BeN Beryllium mononitride 4ΣC∞v
405 BeN Beryllium mononitride 2ΠC∞v
406 BeN- Beryllium mononitride anion 1ΣC∞v
407 BeN+ Beryllium mononitride cation 3ΣC∞v
408 BeN+ Beryllium mononitride cation 1ΣC∞v
409 MgN Magnesium Nitride   
410 MgN Magnesium Nitride   
411 BN- boron nitride anion 2ΣC∞v
412 AlN- aluminum mononitride anion 2ΣC∞v
413 AlN+ aluminum mononitride cation 2ΠC∞v
414 BP Boron monophosphide 3ΠC∞v
415 BP Boron monophosphide 1ΣC∞v
416 AlP Aluminum monophosphide 3ΣC∞v
417 AlP Aluminum monophosphide 3ΠC∞v
418 AlP Aluminum monophosphide 1ΣC∞v
419 GaN Gallium mononitride 3ΠC∞v
420 GaN Gallium mononitride 1ΣC∞v
421 GaP Gallium monophosphide 3ΣC∞v
422 GaP Gallium monophosphide 1ΣC∞v
423 GaAs Gallium arsenide 3Π 
424 GaAs Gallium arsenide 1Σ 
425 BN boron nitride 3ΠC∞v
426 BN boron nitride 1ΣC∞v
427 BN+ boron nitride cation 2ΠC∞v
428 AlN Aluminum nitride 3ΠiC∞v
429 AlN Aluminum nitride 1ΣC∞v
430 CN Cyano radical 2ΣC∞v
431 CN- cyanide anion 1ΣC∞v
432 CN+ Cyano cation 1ΣC∞v
433 CP Carbon monophosphide 2ΣC∞v
434 CP- carbon monophosphide anion 1ΣC∞v
435 CP+ carbon monophosphide cation 3ΣC∞v
436 CP+ carbon monophosphide cation 1ΣC∞v
437 SiN Silicon nitride 2ΣC∞v
438 SiN- silicon mononitride anion 1ΣC∞v
439 SiN+ silicon mononitride cation 3ΠC∞v
440 SiP Silicon monophosphide 2ΠC∞v
441 SiP- Silicon monophosphide anion 1ΣC∞v
442 SiP+ Silicon monophosphide cation 3ΣC∞v
443 SiP+ Silicon monophosphide cation 1ΣC∞v
444 N2 Nitrogen diatomic 1ΣgD∞h
445 N2 Nitrogen diatomic   
446 N2- nitrogen diatomic anion 2ΠgD∞h
447 N2+ diatomic nitrogen cation 2ΣgD∞h
448 PN Phosphorus mononitride 1ΣC∞v
449 PN- phosphorus nitride anion 2ΠC∞v
450 PN+ phosphorus nitride cation 2ΠC∞v
451 P2 Phosphorus diatomic 1ΣgD∞h
452 P2- phosphorus diatomic anion 2ΠgD∞h
453 P2+ phosphorus diatomic cation 2ΠUD∞h
454 AsN Arsenic mononitride 1ΣC∞v
455 AsP Arsenic monophosphide 1ΣC∞v
456 As2 Arsenic diatomic 1ΣgD∞h
457 HNB hydrogen nitrogen boron 2ΣC∞v
458 HNC hydrogen isocyanide 1ΣC∞v
459 HCN Hydrogen cyanide 1ΣC∞v
460 HCN- Hydrogen cyanide anion 2A'Cs
461 HCN+ hydrogen cyanide cation 2ΠC∞v
462 HNC+ hydrogen isocyanide cation   
463 HCP Phosphaethyne 1ΣC∞v
464 HCP+ Phosphaethyne cation   
465 NNH Dinitrogen monohydride 2A'Cs
466 NNH+ Dinitrogen monohydride cation 1ΣC∞v
467 HPO Hydrogen phosphorus oxide 1A'Cs
468 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
469 LiNH2 lithium amide   
470 HBNH Boranimine 1ΣC∞v
471 CNH2 Aminomethylidyne radical 2B2C2v
472 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
473 H2CN Dihydrogen cyanide radical 2B2C2v
474 H2CN+ hydrocyanonium cation 1A1C2v
475 HCNH methyleneazane 2A'CS cis
476 HCNH methyleneazane 2A'CS trans
477 HCNH+ N-protonated HCN 1ΣC∞v
478 H2NN Isodiazene   
479 N2H2 (E)-diazene 1AgC2h
480 N2H2 (Z)-Diazene 1A1C2v
481 N2H2+ trans-diazene cation 2AGC2h
482 CH2NH Methanimine 1A'Cs
483 CH2NH+ Methanimine cation   
484 CHNH2 aminomethylene   
485 CHNH2+ Aminocarbene cation   
486 CH2PH Phosphaethene 1A'Cs
487 BH2NH2 Boranamine   
488 CH2NH2+ methyleneamine cation 1A1C2v
489 N2H4 Hydrazine 1AC2
490 N2H4+ hydrazine cation 2AGC2h
491 P2H4 Diphosphine 1AC2
492 CH3NH2 methyl amine 1A'Cs
493 CH3NH2+ methyl amine cation 2A'Cs
494 CH3PH2 Methyl phosphine 1A'Cs
495 SiH3NH2 Silane, amino   
496 N2H5+ protonated hydrazine 1A'Cs
497 BH3PH3 borane phosphine   
498 BH3NH3 borane ammonia 1A1C3v
499 CH3NH3 methyl ammonium radical 2A1C3v
500 CH3NH3+ protonated methylamine 1A1C3v
501 CH3PH3+ methyl phosphine, protonated 1A1C3v
502 NH3NH3 Ammonia Dimer 1AgC2h
503 NH3NH3 Ammonia Dimer 1A'Cs
504 N2H7+ ammonia ammonium dimer   
505 LiO lithium oxide 2ΣC∞v
506 LiO- lithium oxide anion 1ΣC∞v
507 LiO- lithium oxide anion 3ΣC∞v
508 LiO+ lithium oxide cation 3ΣC∞v
509 LiO+ lithium oxide cation 1ΣC∞v
510 LiS Lithium monosulfide 2ΠC∞v
511 LiS+ Lithium sulfide cation 3ΣC∞v
512 NaO sodium monoxide 2ΣC∞v
513 NaO- sodium oxide anion 1ΣC∞v
514 NaO+ sodium oxide cation 3ΣC∞v
515 NaS Sodium sulfide 2ΠC∞v
516 LiSe Lithium monoselenide   
517 BeO beryllium oxide 1ΣC∞v
518 BeO- Beryllium monoxide anion 2ΣC∞v
519 BeO+ Beryllium monoxide cation 2ΠC∞v
520 BeS beryllium sulfide 1ΣC∞v
521 MgO- magnesium oxide anion 2ΣC∞v
522 MgO+ magnesium oxide cation 2ΠC∞v
523 CaO Calcium monoxide 1ΣC∞v
524 MgS- magnesium sulfide anion 2ΣC∞v
525 MgS+ magnesium sulfide cation 2ΠC∞v
526 CaS Calcium sulfide 1ΣC∞v
527 ZnS Zinc sulfide 1Σ+C∞v
528 BeS- Beryllium monosulfide anion 2ΣC∞v
529 BeS+ Beryllium monosulfide cation 2ΠC∞v
530 BO boron monoxide 2ΣC∞v
531 BO- boron monoxide anion 1ΣC∞v
532 AlO Aluminum monoxide 2ΣC∞v
533 AlO- Aluminum monoxide anion 1ΣC∞v
534 AlO+ aluminum monoxide cation 1ΣC∞v
535 BS boron sulfide 2ΣC∞v
536 BS- boron monosulfide anion 1ΣC∞v
537 BS+ boron monosulfide cation 1ΣC∞v
538 AlS Aluminum sulfide 2ΣC∞v
539 AlS- aluminum monosulfide anion 1ΣC∞v
540 AlS+ aluminum monosulfide cation 1ΣC∞v
541 ScO Scandium monoxide 2ΣC∞v
542 GaO Gallium monoxide 2ΣC∞v
543 GaS Gallium monosulfide   
544 BO+ boron monoxide cation 1ΣC∞v
545 CO Carbon monoxide 1ΣC∞v
546 CO Carbon monoxide 3ΠC∞v
547 CO- carbon monoxide anion 2ΠC∞v
548 CO+ carbon monoxide cation 2ΣC∞v
549 CS carbon monosulfide 1ΣC∞v
550 CS- carbon monosulfide anion 2ΠC∞v
551 CS+ carbon monosulfide cation 2ΣC∞v
552 SiO Silicon monoxide 1ΣC∞v
553 SiO- silicon monoxide anion 2ΠC∞v
554 SiO+ silicon monoxide cation 2ΣC∞v
555 SiS silicon monosulfide 1ΣC∞v
556 SiS- silicon monosulfide anion 2ΠC∞v
557 SiS+ silicon monosulfide cation 2ΣC∞v
558 TiO Titanium monoxide 3ΔC∞v
559 CSe Carbon monoselenide 1ΣC∞v
560 CSe- Carbon monoselenide anion 2ΠC∞v
561 CSe+ Carbon monoselenide cation 2ΣC∞v
562 GeO Germanium monoxide 1ΣC∞v
563 GeO+ Germanium monoxide cation 2ΣC∞v
564 GeS Germanium monosulfide 1ΣC∞v
565 SiSe Silicon Monoselenide   
566 SiSe+ Silicon Monoselenide cation   
567 GeSe Germanium monoselenide   
568 NO Nitric oxide 2ΠC∞v
569 NO- nitric oxide anion 3ΣC∞v
570 NO- nitric oxide anion 1ΔC∞v
571 NO+ nitric oxide cation 1ΣC∞v
572 NS Mononitrogen monosulfide 2ΠC∞v
573 NS- nitrogen sulfide anion 3ΣC∞v
574 NS- nitrogen sulfide anion 1ΣC∞v
575 NS+ nitrogen sulfide cation 1ΣC∞v
576 PO Phosphorus monoxide 2ΠC∞v
577 PO- phosphorus monoxide anion 3ΣC∞v
578 PO+ phosphorus monoxide cation 1ΣC∞v
579 PS phosphorus sulfide 2ΣC∞v
580 PS- phosphorus monosulfide anion 3ΣC∞v
581 PS- phosphorus monosulfide anion 1ΣC∞v
582 PS+ phosphorus monosulfide cation 1ΣC∞v
583 VO Vanadium monoxide 4Σ- 
584 AsO Arsenic monoxide 2ΠC∞v
585 NSe Nitrogen monoselenide 2ΠC∞v
586 AsS Arsenic monosulfide 2ΠC∞v
587 PSe Phosphorus monoselenide 2ΠC∞v
588 AsSe Arsenic monoselenide 2ΠC∞v
589 O2 Oxygen diatomic 3ΣgD∞h
590 O2 Oxygen diatomic 1ΔgD∞h
591 O2- oxygen diatomic anion 2ΠD∞h
592 O2-- dioxygen dianion   
593 O2+ diatomic oxygen cation 2ΠgD∞h
594 SO Sulfur monoxide 3ΣC∞v
595 SO Sulfur monoxide 1ΣC∞v
596 SO- sulfur monoxide anion 2ΠC∞v
597 SO+ sulfur monoxide cation 2ΠC∞v
598 S2 Sulfur diatomic 3ΣgD∞h
599 S2 Sulfur diatomic 1ΣD∞h
600 S2- sulfur diatomic anion 2ΠD∞h
601 S2+ sulfur diatomic cation 2ΠD∞h
602 SeO Selenium monoxide 3ΣC∞v
603 SeO- selenium monoxide anion 2ΠC∞v
604 SeO+ selenium monoxide cation 2ΠC∞v
605 SeS Selenium monosulfide 3ΣC∞v
606 SeS- selenium monosulfide anion 2ΠC∞v
607 SeS+ selenium monosulfide cation 2ΠC∞v
608 Se2 Selenium diatomic 3ΣgD∞h
609 Se2 Selenium diatomic 1Σg+D∞h
610 Se2- selenium diatomic anion 2ΠD∞h
611 Se2+ selenium diatomic cation 2ΠgD∞h
612 LiOH lithium hydroxide 1ΣC∞v
613 BeOH beryllium monohydroxide 2A'Cs
614 BeOH beryllium monohydroxide 2ΣC∞v
615 HBO Boron hydride oxide 1ΣC∞v
616 HBS hydrogen boron sulfide 1ΣC∞v
617 COH Hydroxymethylidyne   
618 COH+ Carbon Monoxide, protonated 1ΣC∞v
619 HCO Formyl radical 2A'Cs
620 HCO- formyl anion 1A'Cs
621 HCO+ Formyl cation 1ΣC∞v
622 HCS- Thioformyl anion 1A'Cs
623 HCS+ Thioformyl cation 1ΣC∞v
624 HNO Nitrosyl hydride 1A'Cs
625 HNO- Nitrosyl hydride anion 2A"Cs
626 HNO+ Nitrosyl hydride cation 2A'Cs
627 NOH Hydroxyimidogen 3A"Cs
628 NOH+ O-protonated nitric oxide 2A'Cs
629 HNS Sulfur imide 1A'Cs
630 HNS- Sulfur imide anion 2ACs
631 HO2 Hydroperoxy radical 2A"Cs
632 HO2- Hydroperoxy anion 1A'Cs
633 HO2+ Hydroperoxy cation 3A"Cs
634 HO2+ Hydroperoxy cation 1A'Cs
635 HSO+ Sulfur Monoxide, S-protonated   
636 SOH Sulfur Hydroxide   
637 SOH+ Sulfur Monoxide, protonated   
638 HS2 Thiosulfeno radical 2A"Cs
639 H2CO Formaldehyde 1A1C2v
640 H2CO- formaldehyde anion 2A'Cs
641 H2CO- formaldehyde anion   
642 H2CO+ formaldehyde cation 2B2C2v
643 HOCH hydroxycarbene 1A'CS trans
644 HOCH hydroxycarbene 1A'CS cis
645 H2CS Thioformaldehyde 1A1C2v
646 H2CS- thioformaldehyde anion   
647 H2CS- thioformaldehyde anion   
648 H2CS+ thioformaldehyde cation 2B2C2v
649 H2CSe Selenoformaldehyde   
650 H2NO nitroxide 2B1C2v
651 H2NO nitroxide 2A'Cs
652 H2O2 Hydrogen peroxide 1AC2
653 H2O2 Hydrogen peroxide 1AgC2h
654 H2O2+ Hydrogen peroxide cation 2BgC2h
655 H2O2+ Hydrogen peroxide cation 2A1C2v
656 H2OO water oxide   
657 HOSH hydrogen thioperoxide   
658 H2S2 Disulfane 1AC2
659 H2S2+ hydrogen disulfide cation 2BgC2h
660 H2Se2 hydrogen diselenide   
661 CH2OH Hydroxymethyl radical 2AC1
662 CH2OH+ hydroxymethyl cation 1A'Cs
663 CH3O Methoxy radical 2A'C1
664 CH3O- methoxy anion 1A1C3v
665 CH3O+ Methoxy cation 3A1C3v
666 CH3S thiomethoxy 2A'C3v
667 H2CSH+ Thioformaldehyde, protonated 1A'Cs
668 NH2OH hydroxylamine 1A'Cs
669 NH2OH+ Hydroxylamine cation   
670 NH3O Ammonia Oxide 1A1C3v
671 H2POH Phosphinous acid 1A1'CS trans
672 H2POH Phosphinous acid 1A1'CS cis
673 H3PO Phosphine oxide 1A1C3v
674 NH2SH Thiohydroxylamine   
675 NH2SH Thiohydroxylamine   
676 NH3S sulfidoazane   
677 H3O2+ hydrogen peroxide, protonated 1A'Cs
678 CH3OH Methyl alcohol 1A'Cs
679 CH3OH- Methyl alcohol anion 2A'Cs
680 CH3OH- Methyl alcohol anion 2A'CS eclipsed
681 CH3OH+ Methyl alcohol cation 2A"Cs
682 CH3OH+ Methyl alcohol cation 2AC1
683 CH3SH Methanethiol 1A'Cs
684 CH3SH+ Methanethiol cation 2A"Cs
685 SiH3OH silanol   
686 CH3SeH Methane selenol 1A'Cs
687 NH2OH2+ protonated hydroxylamine   
688 NH3OH+ N-protonated hydroxylamine   
689 H2OH2O water dimer 1A'Cs
690 CH3OH2+ Methanol, protonated 1A'Cs
691 CH3SH2+ protonated methylsulfide 1A'Cs
692 H5O2+ Dihydroxonium ion 1AC2
693 LiF lithium fluoride 1ΣC∞v
694 LiCl lithium chloride 1ΣC∞v
695 LiCl- lithium chloride anion 2ΣC∞v
696 LiCl+ lithium chloride cation 2ΠC∞v
697 NaF sodium fluoride 1ΣC∞v
698 NaF- sodium fluoride anion 2ΣC∞v
699 NaF+ sodium fluoride cation 2ΣC∞v
700 NaCl Sodium Chloride 1ΣC∞v
701 NaCl- sodium chloride anion 2ΣC∞v
702 NaCl+ sodium chloride cation 2ΠC∞v
703 LiBr Lithium Bromide 1ΣC∞v
704 LiBr- lithium bromide anion 2ΣC∞v
705 LiBr+ lithium bromide cation 2ΠC∞v
706 NaBr- sodium bromide anion 2ΣC∞v
707 NaBr+ sodium bromide cation 2ΠC∞v
708 LiF- lithium fluoride anion 2ΣC∞v
709 LiF+ lithium fluoride cation 2ΠC∞v
710 BeF Beryllium monofluoride 2ΣC∞v
711 BeF- Beryllium monofluoride anion 1ΣC∞v
712 BeF+ Beryllium monofluoride cation 1ΣC∞v
713 BeCl beryllium monochloride 2ΣC∞v
714 MgF- magnesium fluoride anion 1ΣC∞v
715 MgF+ magnesium fluoride cation 1ΣC∞v
716 MgCl- magnesium monochloride anion 1ΣC∞v
717 MgCl+ magnesium monochloride cation 1ΣC∞v
718 TiCl Titanium Monochloride 4ΣC∞v
719 ZnF Zinc monofluoride 2ΣC∞v
720 CaBr Calcium monobromide   
721 BeCl- beryllium monochloride anion 1ΣC∞v
722 BeCl+ beryllium monochloride cation 1ΣC∞v
723 BF Boron monofluoride 1ΣC∞v
724 BF- Boron monofluoride anion 2ΠC∞v
725 BF+ Boron monofluoride cation 2ΣC∞v
726 AlF Aluminum monofluoride 1Σ+C∞v
727 AlF- Aluminum monofluoride anion 2ΠC∞v
728 AlF+ Aluminum monofluoride cation 2ΣC∞v
729 BCl boron monochloride 1ΣC∞v
730 BCl- boron monochloride anion 2ΠC∞v
731 BCl+ boron monochloride cation 2ΣC∞v
732 AlCl Aluminum monochloride 1ΣC∞v
733 AlCl- aluminum monochloride anion 2ΠC∞v
734 AlCl+ aluminum monochloride cation 2ΣC∞v
735 ScF Scandium monofluoride 1ΣC∞v
736 BBr Boron monobromide 1ΣC∞v
737 GaF Gallium monofluoride 1ΣC∞v
738 GaF+ Gallium monofluoride cation 2ΣC∞v
739 AlBr Aluminum monobromide   
740 GaCl Gallium monochloride 1ΣGC∞v
741 GaCl+ Gallium monochloride cation 2ΣC∞v
742 GaBr Gallium monobromide   
743 CF Fluoromethylidyne 2ΠC∞v
744 CF- carbon monofluoride anion 3ΣC∞v
745 CF- carbon monofluoride anion 1ΣC∞v
746 CF+ carbon monofluoride cation 1ΣC∞v
747 CCl carbon monochloride 2ΠC∞v
748 CCl- carbon monochloride anion 3ΣC∞v
749 CCl+ carbon monochloride cation 1ΣC∞v
750 SiF silicon monofluoride 2ΠC∞v
751 SiF- silicon monofluoride anion 3ΣC∞v
752 SiF+ silicon monofluoride cation 1ΣC∞v
753 SiCl Clorosilylidyne 2ΠC∞v
754 SiCl- silicon monochloride anion 3ΣC∞v
755 SiCl+ silicon monochloride cation 1ΣC∞v
756 CBr Carbon monobromide 2ΠC∞v
757 GeF Germanium monofluoride 2ΠC∞v
758 GeF+ Germanium monofluoride cation 1ΣC∞v
759 GeCl Germanium monochloride 2ΠC∞v
760 GeCl+ Germanium monochloride cation   
761 SiBr Silicon monobromide 2ΠC∞v
762 SiBr+ Silicon monobromide cation   
763 NF nitrogen fluoride 3ΣC∞v
764 NF nitrogen fluoride 1ΣC∞v
765 NF- nitrogen monofluorine anion 2ΠC∞v
766 NF+ nitrogen monofluoirde cation 2ΠC∞v
767 NCl nitrogen monochloride 3ΣC∞v
768 NCl nitrogen monochloride 1ΣC∞v
769 NCl- nitrogen monochloride anion 2ΠC∞v
770 NCl+ nitrogen monochloride cation 2ΠC∞v
771 PF phosphorus monofluoride 3ΣC∞v
772 PF phosphorus monofluoride 1ΔC∞v
773 PF- phosphorus monofluoride anion 2ΠC∞v
774 PF+ phosphorus monofluoride cation 2ΠC∞v
775 PCl phosphorus chloride 3ΣC∞v
776 PCl phosphorus chloride 1ΣC∞v
777 PCl- phosphorus monochloride anion 2ΠC∞v
778 PCl+ phosphorus monochloride cation 2ΠC∞v
779 AsF Arsenic monofluoride 3ΣC∞v
780 AsF Arsenic monofluoride 1ΔC∞v
781 NBr nitrogen monobromide 3Σ-C∞v
782 AsCl Arsenic monochloride 3ΣC∞v
783 PBr Phosphorus monobromide   
784 FO Oxygen monofluoride 2ΠC∞v
785 FO- flourine oxide anion 1ΣC∞v
786 FO+ fluorine monoxide cation 3ΣC∞v
787 ClO Monochlorine monoxide 2ΠC∞v
788 ClO- chlorine monoxide anion 1ΣC∞v
789 ClO+ chlorine monoxide cation 3ΣC∞v
790 ClO+ chlorine monoxide cation 1ΣC∞v
791 SF Monosulfur monofluoride 2ΠC∞v
792 SF- sulfur monofluoride anion 1ΣC∞v
793 SF+ sulfur monofluoride cation 3ΣC∞v
794 SF+ sulfur monofluoride cation 1ΣC∞v
795 SCl sulfur monochloride 2ΠC∞v
796 SCl- sulfur monochloride anion 1ΣC∞v
797 SCl+ sulfur monochloride cation 3ΣgC∞v
798 SCl+ sulfur monochloride cation 1ΣC∞v
799 BrO Bromine monoxide 2ΠC∞v
800 BrO- Bromine monoxide anion 1ΣC∞v
801 BrO+ Bromine monoxide cation   
802 SeF Selenium monofluoride 2ΠC∞v
803 SBr Sulfur monobromide radical   
804 SBr+ Sulfur monobromide cation   
805 SeCl Selenium monochloride 2ΠC∞v
806 SeBr Selenium monobromide   
807 BrCl Bromine monochloride 1ΣC∞v
808 F2 Fluorine diatomic 1ΣgD∞h
809 F2- flourine diatomic anion 2ΣuD∞h
810 F2+ flourine diatomic cation 2ΠgD∞h
811 ClF Chlorine monofluoride 1Σ+C∞v
812 ClF- clorine monofluoride anion 2ΣC∞v
813 ClF+ clorine monofluoride cation 2ΠC∞v
814 Cl2 Chlorine diatomic 1ΣgD∞h
815 Cl2- chlorine diatomic anion 2ΣuD∞h
816 Cl2+ chlorine diatomic cation 2ΠgD∞h
817 BrF Bromine monofluoride 1ΣC∞v
818 BrF- bromine fluoride anion 2ΣC∞v
819 BrF+ bromine fluoride cation 2ΠC∞v
820 BrCl- bromine chloride anion 2ΣC∞v
821 BrCl+ bromine chloride cation 2ΠC∞v
822 Br2 Bromine diatomic 1ΣgD∞h
823 Br2- bromine diatomic anion 2ΣuD∞h
824 Br2+ bromine diatomic cation 2ΠgD∞h
825 HCF Fluoromethylene 1A'Cs
826 HCF Fluoromethylene 3A"Cs
827 HCCl Chloromethylene 1A'Cs
828 HCCl Chloromethylene 3A"Cs
829 HSiF fluorosilylene   
830 HSiCl Chlorosilylene   
831 HSiBr monobromosilylene   
832 CHBr bromomethylene 1A'Cs
833 CHBr bromomethylene 3A"Cs
834 HOF Hypofluorous acid 1A'Cs
835 DOCl Hypochlorous acid-d 1A'Cs
836 HOCl hypochlorous acid 1A'Cs
837 HOCl+ hypochlorous acid cation   
838 HOBr Hypobromous acid 1A'Cs
839 HOBr+ Hypobromous acid cation 2A"Cs
840 F2H+ Fluorine, protonated 1A'Cs
841 FHF- Hydrogen difluoride anion 1ΣgD∞h
842 ClFH+ Chlorine fluoride, F-protonated   
843 FClH+ Chlorine fluoride, Cl-protonated   
844 Cl2H+ Chlorine, protonated 1A'Cs
845 CH2Br bromomethyl radical 2A'Cs
846 CH2Br bromomethyl radical   
847 CH2F fluoromethyl radical 2ACs
848 CH2F+ fluoromethyl cation   
849 CH2Cl+ chloromethyl cation   
850 CH2Cl chloromethyl radical 2A'Cs
851 CH2Cl chloromethyl radical 2B1C2v
852 NH2F monofluoroamine 1A'Cs
853 NH2Cl chloramine 1A'Cs
854 CH3F+ methyl fluoride cation   
855 CD3F methylfluoride-d3 1A1C3v
856 CH3F Methyl fluoride 1A1C3v
857 CD3Cl methyl chloride d3 1A1C3v
858 CH3Cl Methyl chloride 1A1C3v
859 CH3Cl+ Methyl chloride cation   
860 SiH3F monofluorosilane 1A1C3v
861 SiH3Cl chlorosilane 1A1C1
862 CH3Br methyl bromide 1A1C3v
863 GeH3F monofluorogermane   
864 GeH3Cl monochlorogermane   
865 SiH3Br bromosilane 1A1C3v
866 NH3Cl+ protonated monochloroammonia   
867 CH3ClH+ methyl chloride, protonated   
868 NH4Cl Ammonium chloride   
869 LiNe+ Lithium Neon cation   
870 Ne2 Neon diatomic 1ΣgD∞h
871 Ne2+ Neon diatomic cation 2ΣuD∞h
872 Ar2 Argon diatomic 1SgD∞h
873 Ar2+ Argon diatomic cation 2ΣuD∞h
874 Li3 Lithium trimer 2B2C2v
875 Li3+ Lithium trimer cation 1A1'D3h
876 C3 carbon trimer 1ΣgD∞h
877 C3 carbon trimer 1A1C2v
878 C3+ carbon trimer cation 2ΣuD∞h
879 SiC2 Silicon dicarbide   
880 C3H3 cyclopropenyl radical 2A'Cs
881 C3H3 Propargyl radical 2B1Cs
882 C3H3- Propargyl anion 1A'Cs
883 C3H3+ Propargyl cation 1A1C2v
884 C3H4 cyclopropene 1A1C2v
885 CH2CCH2 allene 1A1D2d
886 CH3CCH propyne 1A'C3v
887 C3H5 Allyl radical 2A2C2v
888 C3H5+ Allyl cation 1A1C2v
889 CH3CHCH 1-propenyl radical 2A'Cs
890 C3H6 Cyclopropane 1A1'D3h
891 CH2CHCH3 Propene 1A'Cs
892 C3H7 n-Propyl radical 2A"C1
893 C3H7+ cyclopropane, protonated   
894 CH3CHCH3 Isopropyl radical 2AC2
895 CH3CHCH3+ Isopropyl cation 1AC2
896 C3H8 Propane 1A1C2v
897 SiH2(CH3)2 dimethylsilane 1A1C2v
898 Si3H8 trisilane   
899 LiCN lithium cyanide 1ΣC*V LiCN
900 LiCN lithium cyanide 1A'Cs
901 LiCN lithium cyanide 1ΣC*V LiNC
902 NaCN Sodium Cyanide 1ΣC∞v
903 NaCN Sodium Cyanide 1ACs
904 NaCN Sodium Cyanide 1ΣC∞v
905 ZnCN Zinc monocyanide 2ΣC∞v
906 ZnNC Zinc isocyanide 2ΣC∞v
907 AlCN Aluminum monocyanide   
908 AlNC Aluminum isocyanide   
909 CN2 3H-Diazirin-3-ylidene 1A1C2v
910 CNN Diazocarbene   
911 NCN Cyanoimidogen 3ΣgD∞h
912 NCN Cyanoimidogen 1ΣgD∞h
913 N3 azide radical 2ΠgD∞h
914 N3- azide anion 1ΣGD∞h
915 N3+ azide cation 3ΣgD∞h
916 N3+ azide cation 3ΣC∞v
917 HCCN cyanomethylene 3A"Cs
918 HCCN cyanomethylene 3ΣC∞v
919 HCCN cyanomethylene   
920 HN3 hydrogen azide 1A'Cs
921 HN3+ Hydrazoic acid cation   
922 HNCNH diiminomethane 1AC2
923 CH2N2 diazirine 1A1C2v
924 NH2CN cyanamide 1A'Cs
925 NH2CN cyanamide 1A1C2v
926 HNNNH+ 1,2-Triazadienium   
927 NH2NN+ hydrazoic acid, protonated   
928 CH3CN Acetonitrile 1A1C3v
929 CH3CN- acetonitrile anion 2EC3v
930 CH3CN- acetonitrile anion 2A'Cs
931 CH3CN+ Acetonitrile cation 2EC3v
932 CH3CN+ Acetonitrile cation 2A"Cs
933 CH3NC methyl isocyanide 1A1C3v
934 CHNCH2 2H-Azirine   
935 CHNHCH 1H-Azirine   
936 H2CCNH Ethenimine   
937 H2CNCH methyleneaminomethylene   
938 HCCNH2 Ethynamine   
939 HCNCH2+ 2H-Azirine cation   
940 HNCNH2+ diiminomethane, protonated 1A'Cs
941 NCNH3+ Cyanamide, protonated 1A1C3v
942 NH2CNH+ cyanamide, cn protonated   
943 NH3CN+ cyanamide, amine protonated   
944 CH2CHNH vinylazine 2A"CS cis
945 CH2CHNH vinylazine 2A"CS trans
946 CH3CHN methylmethaniminyl radical 2A'Cs
947 NHCHNH2 aminomethanimine 1AC1
948 C2H5N Aziridine 1A'C1
949 CH2CHNH2 aminoethene 1AC1
950 CH2NCH3 N-methylmethanimine 1A'Cs
951 CH3CHNH ethanimine 1A'CS NH up
952 CH3CHNH ethanimine 1A'CS NH down
953 C2H5NH+ Protonated Aziridine 1A1C2v
954 C2H6N+ aziridine, protonated 1A1C2v
955 NH2CH2NH2 diaminomethane 1A1C2v
956 CH3CH2NH2 Ethylamine 1A'Cs
957 CH3CH2NH2 Ethylamine   
958 CH3NHCH3 Dimethylamine 1A'Cs
959 CH3PHCH3 dimethylphosphine 1A'Cs
960 (CH3)2NH2+ dimethylammonium cation 1A1C2v
961 CH3CH2NH3+ ethylamine, protonated 1A'Cs
962 Li2O dilithium oxide 1ΣgD∞h
963 Li2O+ dilithium oxide cation 2ΠD∞h
964 Li2S dilithium sulfide 1ΣGD∞h
965 Li2S dilithium sulfide 1A1C2v
966 Na2O disodium monoxide 1ΣgLinear
967 Na2O disodium monoxide 1A1C2v
968 Na2S Sodium sulfide   
969 Na2S Sodium sulfide   
970 LiO2 Lithium dioxide   
971 NaO2 Sodium superoxide   
972 CCO Dicarbon monoxide 3ΣC∞v
973 CCO Dicarbon monoxide 1ΠC∞v
974 CNO- fulminate 1ΣC∞v
975 NCO isocyanato radical 2ΠC∞v
976 NCO- cyanate 1ΣC∞v
977 SCN thiocyanato radical 2ΠC∞v
978 SCN- thiocyanide anion 1ΣC∞v
979 BO2 Boron dioxide 2A'D∞h
980 BO2- Boron dioxide anion 1ΣgD∞h
981 BO2+ Boron dioxide cation 3ΣgD∞h
982 N2O Nitrous oxide 1ΣC∞v
983 N2O- Nitrous oxide anion 2A'Cs
984 N2O+ Nitrous oxide cation 2ΠC∞v
985 NNS Nitrogen sulfide 1ΣC∞v
986 PPO Phosphorus oxide phosphide 1ΣC∞v
987 CO2 Carbon dioxide 1ΣgD∞h
988 CO2- Carbon dioxide anion 2A1C2v
989 CO2+ Carbon dioxide cation 2ΠgD∞h
990 CO2+ Carbon dioxide cation 2ΠC∞v
991 OCS Carbonyl sulfide 1ΣC∞v
992 OCS+ Carbonyl sulfide cation 2ΠC∞v
993 SiO2 silicon dioxide 1ΣgD∞h
994 CS2 Carbon disulfide 1ΣgD∞h
995 CS2- Carbon disulfide anion 2A1C2v
996 CS2+ Carbon disulfide cation 2ΠD∞h
997 TiO2 Titanium dioxide 1A1C2v
998 SiS2 Silicon disulfide 1ΣGD∞h
999 GeO2 Germanium dioxide 1ΣgD∞h
1000 OCSe Carbonyl selenide 1ΣC∞v
1001 SCSe Carbon sulfide selenide   
1002 GeS2 Germanium disulfide 1ΣGD∞h
1003 CSe2 Carbon diselenide 1A1D∞h
1004 NO2 Nitrogen dioxide 2A1C2v
1005 NO2- Nitrogen dioxide anion 1A1C2v
1006 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1007 NSO sulfinyl amidogen   
1008 PO2 Phosphorus dioxide 2A1C2v
1009 PO2- Phosphorus dioxide anion 1A1C2v
1010 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1011 SNO Nitrogen oxide sulfide   
1012 AsO2 Aresenic dioxide 2A1C2v
1013 O3 Ozone 1A1Cs
1014 O3- Ozone anion 2B1C2v
1015 O3+ Ozone cation 2A1C2v
1016 SO2 Sulfur dioxide 1A1C2v
1017 SO2- Sulfur dioxide anion 2B1C2v
1018 SO2+ Sulfur dioxide cation 2A1C2v
1019 SSO Disulfur monoxide 1A'Cs
1020 S3 Sulfur trimer 1A1C2v
1021 S3 Sulfur trimer   
1022 S3- Sulfur trimer anion 2B1C2v
1023 S3+ Sulfur trimer cation 2B2C2v
1024 SeO2 Selenium dioxide 1A1C2v
1025 SeO2+ Selenium dioxide cation 2A1C2v
1026 HCCO ketenyl radical 2ΠC∞v
1027 HCCO ketenyl radical 2A"Cs
1028 HCNO fulminic acid 1ΣC∞v
1029 HCNO fulminic acid 1A'Cs
1030 HNCO Isocyanic acid 1A'Cs
1031 HNCS Isothiocyanic acid   
1032 HSCN thiocyanic acid 1A'Cs
1033 HCO2- formate anion 1A1C2v
1034 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1035 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1036 HCOO formate neutral radical 2A'Cs
1037 HOCO Hydrocarboxyl radical 1A'cis
1038 HOCO Hydrocarboxyl radical 1A'trans
1039 HOCO+ Hydrocarboxyl cation 1A'Cs
1040 HNO2 Nitrous acid 1A'Cs
1041 HNO2+ nitrous acid cation 2A'Cs
1042 O3H+ protonated ozone 1A'Cs
1043 O3H+ protonated ozone   
1044 SO2H+ protonated sulfur dioxide 1A'Cs
1045 C2H2O Oxirene 1A1C2v
1046 CH2CO Ketene 1A1C2v
1047 CH2CO+ Ketene cation 2B1C2v
1048 HCCOH ethynol 1A'Cs
1049 CH2CS Thioketene   
1050 Be(OH)2 Beryllium hydroxide   
1051 Be(OH)2 Beryllium hydroxide   
1052 Mg(OH)2 Magnesium dihydroxide 1AC2
1053 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1054 NH2NO Nitrosamide 1AC1
1055 CH2O2 Dioxirane 1A1C2v
1056 H2COO Dioxymethyl radical 2A'Cs
1057 H2COO+ dioxymethyl cation 2A'Cs
1058 HCOOH Formic acid 1A'Cs
1059 HCOOH Formic acid   
1060 H2O3 Hydrogen trioxide 1AC2
1061 HSSSH trisulfane 1AC2
1062 HSSSH trisulfane 1A'Cs
1063 NaOCH3 Sodium methoxide 1A1C3v
1064 CH2BOH hydroxy(methylene)borane 1A'Cs
1065 BH3CO Borane carbonyl 1A1C3v
1066 CH3BO Borane, methyloxo- 1A1C3v
1067 CH2CHO Vinyloxy radical 2A"Cs
1068 CH2COH+ ketene, protonated   
1069 CH3CO Acetyl radical 2A'Cs
1070 CH3CO+ acetyl cation 1A1C3v
1071 CH2NOH formaldoxime 1A'Cs
1072 CH3NO nitrosomethane 1A'Cs
1073 CHONH2 formamide 1A'Planar
1074 CHONH2 formamide 1ANon-Planar
1075 CNOH3 1,2-oxaziridine 1AC1
1076 HOCHNH hydroxymethylimine 1A'CS H all up
1077 HOCHNH hydroxymethylimine 1A'CS OH down
1078 HOCHNH hydroxymethylimine 1A'CS CH up
1079 CHSNH2 thioformamide   
1080 NHCHSH Methanimidothioic acid   
1081 CH2OOH CH2OOH radical 2AC1
1082 CH3OO methylperoxy radical 2A"Cs
1083 CH3OO- methylperoxy anion 1A'Cs
1084 CH3OO+ methylperoxy cation 1A'Cs
1085 C2H4O Ethylene oxide 1A1C2v
1086 C2H4O+ ethylene oxide cation   
1087 CH2CHOH ethenol 1A'Cs
1088 CH3CHO Acetaldehyde 1A'Cs
1089 CH3CHO+ acetaldehyde cation   
1090 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1091 C2H4S Thiirane 1A1C2v
1092 CH2CHSH Ethenethiol   
1093 CH3CHS Thioacetaldehyde 1A'C1
1094 H2CONH2+ protonated formamide 1A'Cs
1095 NH2CHOH+ Formamide, O-protonated   
1096 CH2(OH)2 methanediol 1AC2
1097 CH3OOH Methyl peroxide 1AC1
1098 CH3SSH Hydrogen methyl disulfide   
1099 HSCH2SH Methanedithiol   
1100 C2H4OH+ ethylene oxide, protonated 1A'Cs
1101 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1102 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1103 CH3CH2O Ethoxy radical 2A'Cs
1104 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1105 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1106 CH3OCH2 methoxymethyl radical 2AC1
1107 NH2CH2OH aminomethanol   
1108 CH3CH2OH Ethanol 1A'Cs
1109 CH3OCH3 Dimethyl ether 1A1C2v
1110 CH3CH2SH ethanethiol 1A'Cs
1111 CH3CH2SH ethanethiol 1AC1
1112 CH3SCH3 Dimethyl sulfide 1A1C2v
1113 CH3SCH3+ dimethyl sulfide cation   
1114 CH3SeCH3 dimethylselenide 1A1C2v
1115 CuF2 Copper difluoride 2ΠgD∞h
1116 CNF iso cyanogen fluoride 1ΣC∞v
1117 FCN Cyanogen fluoride 1ΣC∞v
1118 ClCN chlorocyanogen 1ΣC∞v
1119 BrCN Cyanogen bromide 1ΣC∞v
1120 FBO Boron monofluoride monoxide   
1121 BeF2 Beryllium fluoride 1ΣgD∞h
1122 MgF2 Magnesium fluoride 1ΣgD∞h
1123 BeCl2 Beryllium chloride 1ΣgD∞h
1124 MgCl2 Magnesium dichloride 1ΣgC2v
1125 CaCl2 Calcium Chloride 1ΣgD∞h
1126 BeBr2 Beryllium bromide   
1127 CaBr2 Calcium dibromide   
1128 FCO Carbonyl fluoride 2A'Cs
1129 FCO+ Carbonyl fluoride cation 1ΣC∞v
1130 ClCO carbonyl monochloride 2A'Cs
1131 BF2 Boron difluoride radical 2A1C2v
1132 FNO Nitrosyl fluoride 1A'Cs
1133 ClNO Nitrosyl chloride 1A'Cs
1134 FNS Thionitrosyl fluoride 1A'Cs
1135 FSN Thiazyl fluoride 1A'Cs
1136 OPCl Phosphorus oxychloride   
1137 BrNO Nitrosyl bromide 1A'Cs
1138 CF2 Difluoromethylene 1A1D∞h
1139 CF2 Difluoromethylene 3B1C2v
1140 CF2- Difluoromethylene anion 2B1C2v
1141 CF2+ Difluoromethylene cation 2A1C2v
1142 CFCl chlorofluoromethylene 1A'Cs
1143 SiF2 Silicon difluoride 1A1C2v
1144 SiF2 Silicon difluoride 3B1C2v
1145 SiF2+ Silicon difluoride cation 2A1C2v
1146 CCl2 dichloromethylene 1A1C2v
1147 CCl2- dichloromethylene anion 2B1C2v
1148 CCl2+ dichloromethylene cation 2A1C2v
1149 SiCl2 Dichlorosilylene 1A1C2v
1150 GeF2 Germanium difluoride 1A1C2v
1151 GeCl2 Germanium dichloride 1A1C2v
1152 CBr2 dibromomethylene 1A1C2v
1153 CBr2 dibromomethylene 3B1C2v
1154 FOO Dioxygen monofluoride radical 2A"Cs
1155 FOO+ Fluorine dioxide cation   
1156 ClOO chloroperoxy radical 2A"Cs
1157 ClOO+ chloroperoxy cation 1A'Cs
1158 OClO Chlorine dioxide 2B1D∞h
1159 OClO- Chlorine dioxide anion 1A'Cs
1160 OClO+ Chlorine dioxide cation 1A1C2v
1161 ClSO Sulfur chloride oxide 2A"Cs
1162 ClS2 Sulfur chloride 2A"Cs
1163 BrOO Bromine dioxide   
1164 OBrO Bromine dioxide radical 2B1C2v
1165 NF2 Difluoroamino radical 2B1C2v
1166 NF2+ Difluoroamino cation 1A1C2v
1167 PF2 Phosphorus difluoride   
1168 PF2+ Phosphorus difluoride cation   
1169 FClO chlorosyl fluoride 1A'Cs
1170 F2O Difluorine monoxide 1A1C2v
1171 ClOF Chlorine hypofluorite 1A'Cs
1172 SF2 sulfur difluoride 1A1C2v
1173 SF2- sulfur difluoride anion 2A'Cs
1174 SF2- sulfur difluoride anion 2ΠD∞h
1175 SF2+ sulfur difluoride cation 2B1C2v
1176 Cl2O Dichlorine monoxide 1A1C2v
1177 SCl2 Sulfur dichloride 1A1C2v
1178 SeF2 Selenium difluoride   
1179 BrOCl Bromine hypochlorite 1A'Cs
1180 SeCl2 Selenium Dichloride   
1181 SBr2 Sulfur dibromide   
1182 SeBr2 Selenium dibromide   
1183 BrOBr Bromine oxide 1A1C2v
1184 F3- trifluoride anion 1ΣgD∞h
1185 Cl3- trichloride anion 1ΣgD∞h
1186 Br3- tribromide anion   
1187 SFCl Sulfur chloride fluoride   
1188 HCCF Fluoroacetylene 1ΣC∞v
1189 HCCF+ fluoroacetylene cation 2ΠC∞v
1190 HCCCl Chloroacetylene 1ΣC∞v
1191 HCCBr bromoacetylene 1ΣC∞v
1192 HFCO formyl fluoride 1A'Cs
1193 HFCO+ formyl fluoride cation 2A'Cs
1194 COHCl Formyl chloride 1A'Cs
1195 COHBr Formyl bromide 1A'Cs
1196 BHF2 Difluoroborane 1A1C2v
1197 BHCl2 Borane, dichloro- 1A1C2v
1198 CHCl2 dichloromethyl radical 2B1C2v
1199 CHCl2 dichloromethyl radical 2A'Cs
1200 CHF2 difluoromethyl radical 2ACs
1201 CHF2+ difluoromethyl cation   
1202 CHFCl Chlorofluoromethyl radical   
1203 CHFCl+ Chlorofluoromethyl cation   
1204 CHCl2+ dichloromethyl cation   
1205 CHBr2 dibromomethyl radical   
1206 HOClO Chlorous acid 1AC1
1207 NHF2 difluoramine   
1208 NHCl2 dichloroamine   
1209 CH2F2 Methane, difluoro- 1A1C2v
1210 CH2FCl fluorochloromethane 1A'Cs
1211 SiH2F2 difluorosilane   
1212 CH2Cl2 Methylene chloride 1A1C2v
1213 CH2BrF Methane, bromofluoro- 1A'Cs
1214 CH2BrCl Methane, bromochloro- 1A'Cs
1215 CH2Br2 dibromomethane 1A1C2v
1216 SiH2Cl2 dichlorosilane 1A1C2v
1217 CH3MgBr Methyl Magnesium Bromide   
1218 CH2CHF Ethene, fluoro- 1A'Cs
1219 C2H3Cl Ethene, chloro- 1A'Cs
1220 C2H3Br vinyl bromide 1A'Cs
1221 CH2FOH fluoromethanol   
1222 CH3OCl methyl hypochlorite 1A'Cs
1223 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1224 CHClCH3 1-chloroethyl radical 2AC1
1225 C2H5F fluoroethane 1A'Cs
1226 CH3CH2Cl Ethyl chloride 1A'Cs
1227 C2H5Br Ethyl bromide 1A'Cs
1228 KrF2 Krypton difluoride 1ΣGD∞h
1229 B4H10 Tetraborane(10) 1A1C2v
1230 C4 Carbon tetramer 3ΣgD∞h
1231 C4 Carbon tetramer   
1232 C4+ Carbon tetramer cation 2ΠgD∞h
1233 C4H2 Diacetylene 1ΣgD∞h
1234 C4H2+ diacetlyene cation 2ΠgD∞h
1235 C2H3CCH 1-Buten-3-yne 1A'C1
1236 C4H4 cyclobutadiene 1AgD2h
1237 C4H4 Tetrahedrane   
1238 H2CCCCH2 Butatriene 1AgD2h
1239 C4H6 1-Methylcyclopropene 1AC1
1240 C4H6 Cyclobutene 1A1C2v
1241 C4H6 Methylenecyclopropane 1A1C2v
1242 CH2CCHCH3 1,2-Butadiene 1A'C1
1243 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1244 CH2CHCHCH2 1,3-Butadiene 1AC2
1245 CH3CCCH3 2-Butyne 1A1'D3h
1246 CHCCH2CH3 1-Butyne 1A'Cs
1247 CH3CHCHCH2 methylallyl radical 2A"Cs
1248 C4H8 methylcyclopropane 1A'Cs
1249 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1250 CH2CHCH2CH3 1-Butene 1AC1
1251 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1252 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1253 Al(CH3)3 trimethyl aluminum 1A'C3h
1254 C(CH3)3 Tert-butyl radical 2A"C3v
1255 CH2CH(CH3)2 Isobutyl radical 2A'C1
1256 CH3CHCH2CH3 2-Butyl radical 1AC1
1257 CH3CH(CH3)CH3 Isobutane 1A1C3v
1258 CH3CH2CH2CH3 Butane 1AgAnti
1259 CH3CH2CH2CH3 Butane 1AGauche
1260 Li3N trilithium nitride 1A'D3h
1261 Li3N trilithium nitride 1A1C3v
1262 C2N2 Cyanogen 1ΣgD∞h
1263 C2N2+ Cyanogen cation 2ΠgD∞h
1264 P4 Phosphorus tetramer 1A1Td
1265 As4 Arsenic tetramer 1A1Td
1266 HCCCN Cyanoacetylene 1ΣC∞v
1267 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1268 H2CNCN cyanamide, methylene   
1269 HNCCNH Ethenediimine   
1270 C3H3N acrylonitrile 1A'Cs
1271 C3H3N+ acrylonitrile cation 2A"Cs
1272 CH3N3 methyl azide 1A'Cs
1273 NH2CCNH2 Diaminoacetylene 1AC2
1274 NH2CH2CN Aminoacetonitrile 1A'Cs
1275 CH3NHN2+ methyl azide, protonated 1AC1
1276 C2H5CN ethyl cyanide 1A'Cs
1277 CH5N3 Guanidine 1AC1
1278 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1279 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1280 H2NCHCHNH2 diaminoethylene   
1281 CH6N3+ guanidinium 1A1'D3h
1282 CH6N3+ guanidinium 1A1D3
1283 C3H7N Cyclopropylamine 1A'C1
1284 CH7N3 triaminomethane   
1285 C4H8 cyclobutane 1A1D2d
1286 C2H8N2 Ethylenediamine 1AgC2h
1287 CH3NHNHCH3 dimethyl hydrazine 1AC2
1288 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1289 N(CH3)3 Trimethylamine 1A1C3v
1290 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1291 P(CH3)3 trimethylphosphine 1A1C3v
1292 N(SiH3)3 trisilylamine   
1293 As(CH3)3 trimethyl arsine 1A1C3v
1294 (CH3)3NH+ protonated trimethyl amine   
1295 C3H7NH3+ n-propylamine, protonated 1A'Cs
1296 Na2O2 disodium dioxide   
1297 C3O Tricarbon monoxide 1ΣC∞v
1298 B2O2 Diboron dioxide 1ΣgD∞h
1299 ONNO NO dimer 1Agtrans C2H
1300 ONNO NO dimer 1A1cis C2V
1301 S2N2 Disulfur dinitride 1AGD2h
1302 CO3-- carbonate 1A1'D3h
1303 CS3-- Carbonotrithioate   
1304 NO3 Nitrogen trioxide 2A1'all bonds equal
1305 NO3- nitrate anion 1A1'D3h
1306 NO3+ nitrogen trioxide cation 1A1C2v
1307 NO3+ nitrogen trioxide cation 1A1'D3h
1308 SO3 Sulfur trioxide 1A1'D3h
1309 SO3- Sulfur trioxide anion 2A1pyramidal
1310 SO3- Sulfur trioxide anion 2A2"planar
1311 SO3-- Sulfate dianion   
1312 SO3+ Sulfur trioxide cation 2A2'D3h
1313 SeO3 selenium trioxide 1A1'D3h
1314 S4 Sulfur tetramer   
1315 S4 Sulfur tetramer   
1316 S4 Sulfur tetramer   
1317 HCO3- bicarbonate anion   
1318 HNO3 Nitric acid 1A'Cs
1319 HSO3 Hydroxysulfonyl radical 2AC1
1320 NH2NO2 nitramide 1A'Cs
1321 C3H2O Propadienal   
1322 C3H2O Propadienal   
1323 C2H2O2 Ethanedial 1AgC2h
1324 H2CO3 Carbonic acid 1A1C2v
1325 H2NO3+ Nitric Acid, Protonated 1A1C2v
1326 H2SO3 Sulfurous acid 1A'Cs
1327 C2H3NO Nitrosoethylene   
1328 CH3NCO methylisocyante   
1329 HOCH2CN cyanomethanol   
1330 CH3COO- acetate anion 1A'eclipsed
1331 CH3NO2 Methane, nitro- 1A'Cs
1332 CH3ONO Methyl nitrite 1A'C1
1333 NH2COOH Carbamic acid 1A'Cs
1334 NH2COOH Carbamic acid 1AC1
1335 H3BO3 Boric acid 1A'C3h
1336 H3AlO3 Aluminum hydroxide   
1337 H3CO3+ carbonic acid, protonated 1A'C3h
1338 C3H4O allenol 1A'Cs
1339 C3H4O Cyclopropanone 1A1C2v
1340 CH2CHCHO Acrolein 1A'Cs
1341 CH2CHCHO Acrolein   
1342 NH2CONH2 Urea 1AC2
1343 NH2CONH2 Urea 1A'Cs
1344 NH2CONH2 Urea 1A1C2v
1345 NH2CSNH2 Thiourea 1AC2
1346 C2H4O2 1,3-dioxetane 1AgD2h
1347 CH3COOH Acetic acid 1A'Cs
1348 CH3OCHO methyl formate 1A'Cs
1349 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1350 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1351 NH3COOH+ protonated Carbamic acid 1A'Cs
1352 CH3COCH2 Acetonyl radical 2A"Cs
1353 CH2C(OH)NH2 1-amino vinyl alchohol   
1354 CH3C(OH)=NH Ethaninidic acid   
1355 CH3CHNOH Acetaldoxime 1A'CS trans
1356 CH3CHNOH Acetaldoxime 1A'CS cis
1357 CH3CONH2 Acetamide 1A'C1
1358 HCONHCH3 N-methylformamide 1A'CS cis
1359 HCONHCH3 N-methylformamide 1A'CS trans
1360 CH3CSNH2 Ethanethioamide   
1361 CH5N2O+ urea, N-protonated 1A'Cs
1362 H2NCOHNH2+ urea, protonated 1A'Cs
1363 C2H5OO ethylperoxy radical 2A'Cs
1364 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1365 C3H5OH Cyclopropanol 1AC1
1366 C3H6O 2-Propen-1-ol 1AC1
1367 C3H6O Acetone enol 1A'Cs
1368 C3H6O Oxetane 1A1C2v
1369 C3H6O Oxetane 1A'Cs
1370 C3H6O Propylene oxide 1AC1
1371 CH3CH2CHO Propanal 1A'Cs
1372 CH3COCH3 Acetone 1A1C2v
1373 CH3COCH3- acetone anion 2A'Cs
1374 C3H6S Thietane 1A'Cs
1375 C3H6S Thiirane, methyl- 1AC1
1376 CH3CSCH3 Thioacetone 1A1C2v
1377 C2H6O2 1,2-Ethanediol 1AgC2h
1378 CH3OOCH3 dimethylperoxide 1AgC2h
1379 CH3OOCH3 dimethylperoxide 1AC2
1380 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1381 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1382 CH3SSCH3 Disulfide, dimethyl 1AC2
1383 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1384 C3H7OH 1-Propanol 1A'Cs
1385 C3H7OH 1-Propanol   
1386 CH3CHOHCH3 Isopropyl alcohol 1AC1
1387 CH3OC2H5 Ethane, methoxy- 1A'Cs
1388 C3H7SH 1-Propanethiol 1A'Cs
1389 CH3CHSHCH3 2-Propanethiol 1A'Cs
1390 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1391 Li2F2 Lithium fluoride dimer   
1392 C2F2 difluoroacetylene 1ΣgD∞h
1393 C2Cl2 dichloroacetylene 1ΣgC2h
1394 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1395 FNO2 Nitryl fluoride 1A1C2v
1396 FONO Nitrosyl hypofluorite 1A'CS cis
1397 ClNO2 Nitryl chloride 1A1C2v
1398 ClONO chlorine nitrite 1A'CS cis
1399 BrONO Bromine nitrite 1A'CS trans
1400 N2F2 (Z)-Difluorodiazene 1A1C2v
1401 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1402 CF2O Carbonic difluoride 1A1C2v
1403 CF2O+ Carbonic difluoride cation   
1404 COFCl Carbonic chloride fluoride 1A'Cs
1405 CCl2O Phosgene 1A1C2v
1406 Cl2CS Thiophosgene 1A1C2v
1407 COBr2 Carbonic dibromide 1A1C2v
1408 BF3 Borane, trifluoro- 1A'D3h
1409 BF3- Borane, trifluoro- anion 2A1D3h
1410 BF3- Borane, trifluoro- anion 2A1C3v
1411 BF3+ boron trifluoride cation 2A2'D3h
1412 BF3+ boron trifluoride cation 2B2C2v
1413 BF3+ boron trifluoride cation   
1414 AlF3 Aluminum trifluoride 1A1'D3h
1415 BClF2 Chlorodifluoroborane   
1416 AlF2Cl Aluminum chloride difluoride 1A1C2v
1417 ScF3 Scandium trifluoride 1A1'D3h
1418 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1419 BCl3 Borane, trichloro- 1A1'D3h
1420 BCl3+ Boron Trichloride cation   
1421 GaF3 Gallium trifluoride 1A1'D3h
1422 AlCl3 Aluminum trichloride 1A1'D3h
1423 GaCl3 Gallium trichloride 1A1'D3h
1424 BBr3 Boron tribromide 1A1'D3h
1425 ClO3- chlorate anion 1A1C3v
1426 CF3 Trifluoromethyl radical 2A1C3v
1427 CF3- Trifluoromethyl anion 1A1C3v
1428 CF3+ Trifluoromethyl cation 1A1'D3h
1429 CF2Cl difluorochloromethyl radical   
1430 SiF3 Silicon trifluoride radical 2A1C3v
1431 SiF3+ Silicon trifluoride cation 1A1'D3h
1432 CFCl2 dichlorofluoromethyl radical   
1433 CCl3 Trichloromethyl radical 2A1C3
1434 CCl3- Trichloromethyl anion 1A1C3v
1435 CCl3+ Trichloromethyl cation 1A1'D3h
1436 SiCl3 trichlorosilyl radical 2A1C3v
1437 SiCl3+ trichlorosilyl cation 1A1'D3h
1438 CBr3 tribromomethyl radical   
1439 FOOF Perfluoroperoxide 1AC2
1440 ClO2F Chloryl fluoride 1A'Cs
1441 F2SO Thionyl Fluoride 1A'Cs
1442 ClOOCl Dichlorine dioxide 1AC2
1443 FSSF Difluorodisulfane 1AC2
1444 S2F2 Thio-thionyl fluoride 1A'Cs
1445 SOCl2 thionyl chloride 1A'Cs
1446 SSCl2 Thiothionyl chloride   
1447 SeOCl2 selenium oxychloride 1A'Cs
1448 NF3 Nitrogen trifluoride 1A1C3v
1449 NF3- Nitrogen trifluoride anion 2A1C3v
1450 NF3- Nitrogen trifluoride anion 2ACs
1451 NF3+ Nitrogen trifluoride cation 2A1C3v
1452 PF3 Phosphorus trifluoride 1A1C3v
1453 NCl3 nitrogen trichloride 1A1C3v
1454 AsF3 Arsenic trifluoride 1A1C3v
1455 PCl3 Phosphorus trichloride 1A1C3v
1456 AsCl3 Arsenous trichloride 1A1C3v
1457 NBr3 Nitrogen Tribromide 1A1C3v
1458 PBr3 Phosphorus tribromide 1A1C3v
1459 ClSSCl Disulfur dichloride 1AC2
1460 SF3 Sulfur trifluoride 2A'Cs
1461 ClF3 Chlorine trifluoride 1A1'D3h
1462 ClF3 Chlorine trifluoride 1A1C2v
1463 BrF3 Bromine trifluoride 1A1C2v
1464 HClO3 Chloric Acid 1A'Cs
1465 HClO3 Chloric Acid 1AC1
1466 CHF3 Methane, trifluoro- 1A1C3v
1467 CHF2Cl difluorochloromethane 1A'Cs
1468 SiHF3 trifluorosilane   
1469 CHFCl2 fluorodichloromethane 1A'Cs
1470 CDCl3 trichloromethane-d 1A1C3v
1471 CHCl3 Chloroform 1A1C3v
1472 CHBrF2 Methane, bromodifluoro- 1A'Cs
1473 SiHCl3 Trichlorosilane 1A1C3v
1474 CHFClBr fluorochlorobromomethane 1AC1
1475 CHBrCl2 Methane, bromodichloro- 1A'Cs
1476 CHBr2F dibromofluoromethane   
1477 CHClBr2 Methane, dibromochloro- 1A'Cs
1478 CHBr3 bromoform 1A1C3v
1479 NF3H+ protonated nitrogen trifluoride 1A1C3v
1480 AsF3H+ Arsenic trifluoride, protonated   
1481 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1482 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1483 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1484 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1485 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1486 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1487 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1488 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1489 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1490 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1491 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1492 CH3COF Acetyl fluoride 1A'NULL
1493 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1494 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1495 CH3COCl Acetyl Chloride 1A'Cs
1496 C2H4F2 1,2-difluoroethane 1AgC2H anti
1497 C2H4F2 1,2-difluoroethane 1AC2 gauche
1498 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1499 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1500 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1501 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1502 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1503 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1504 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1505 CH2BrCH2Cl 1-bromo-2-chloroethane   
1506 CH2BrCH2Cl 1-bromo-2-chloroethane   
1507 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1508 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1509 CH2CHCH2F Allyl Fluoride   
1510 CH2CHCH2F Allyl Fluoride   
1511 CH3CHCHF trans-1-Fluoro-1-propene   
1512 C3H5Cl 1-Propene, 3-chloro- 1AC1
1513 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1514 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1515 CH2FCH2OH 2-fluoroethanol   
1516 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1517 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1518 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1519 CH2FCH2CH3 1-Fluoropropane   
1520 CH3CHFCH3 2-Fluoropropane 1A'Cs
1521 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1522 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1523 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1524 CH3CH2CH2Br n-propyl bromide 1A'Cs
1525 CH3CHBrCH3 i-propyl bromide 1A'Cs
1526 B5H9 pentaborane9   
1527 C5H4 pentatetraene   
1528 C5H5 cyclopentadienyl radical 2B1C2v
1529 C5H5- cylopentadienyl anion 1A1'D5h
1530 C5H6 1,3-Cyclopentadiene 1A1C2v
1531 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1532 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1533 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1534 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1535 C5H6 Cyclopropylacetylene 1A'C1
1536 C5H6 Propellane 1A1D3h
1537 C5H7 cyclopentenyl radical 2A2C2v
1538 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1539 C5H8 1,2-Pentadiene 1A'C1
1540 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1541 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1542 C5H8 1,4-Pentadiene 1AC2
1543 C5H8 1-pentyne 1A'Cs
1544 C5H8 2,3-Pentadiene 1AC1
1545 C5H8 Bicyclo[1.1.1]pentane   
1546 C5H8 Cyclobutane, methylene- 1A'Cs
1547 C5H8 Cyclopentene 1A'Cs
1548 C5H8 Ethenylcyclopropane 1A'Cs
1549 C5H10 1-Butene, 2-methyl- 1AC1
1550 C5H10 2-Butene, 2-methyl- 1A'Cs
1551 C5H10 2-Pentene, (E)- 1A'Cs
1552 C5H10 2-Pentene, (Z)- 1AC1
1553 C5H10 Cyclopentane 1AC1
1554 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1555 CH2CHCH2CH2CH3 1-pentene 1AC1
1556 CH2CHCH2CH2CH3 1-pentene 1AC1
1557 C5H11 2-Methylbut-2-yl radical 1AC1
1558 C5H12 Butane, 2-methyl- 1AC1
1559 C5H12 Pentane 1A1C2v
1560 C5H12 Propane, 2,2-dimethyl- 1A1Td
1561 Si(CH3)4 tetramethylsilane 1A1Td
1562 N2O3 Dinitrogen trioxide 1A'Cs
1563 C3H2N2 Malononitrile 1A1Cs
1564 CH2N4 1H-Tetrazole 1A'Cs
1565 C3H3N2 imidazolyl radical 2B1C2v
1566 C3H3N2- imidizolyl anion 1A1C2v
1567 C4H4N pyrrolide radical 2A2C2v
1568 C4H4N- pyrrolide anion 1A1C2v
1569 C3H4N2 1H-Imidazole 1A'Cs
1570 C3H4N2 1H-Pyrazole 1A'Cs
1571 C3H4N2 2H-Imidazole 1A1C2v
1572 C3H4N2 4H-Imidazole 1A'Cs
1573 C4H5N (E)-2-Butenenitrile 1A'Cs
1574 C4H5N (Z)-2-Butenenitrile 1A'Cs
1575 C4H5N Cyclopropanecarbonitrile 1A'Cs
1576 C4H5N Pyrrole 1A1C2v
1577 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1578 C4H6N+ pyrrole, beta-protonated 1A'Cs
1579 C4H6N+ pyrrole, protonated 1A1C2v
1580 C3H6N2 3-Aminopropionitrile 1A'Cs
1581 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1582 CH3CH2CH2CN Butanenitrile 1A'Cs
1583 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1584 C5H8 Spiropentane 1A1D2d
1585 C4H9N Cyclobutylamine 1A'Cs
1586 C4H9N Pyrrolidine 1A'Cs
1587 C3H10N2 1,2-Diaminopropane 1AC1
1588 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1589 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1590 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1591 NH(C2H5)2 diethylamine 1A'Cs
1592 NC4H12+ tetramethyl ammonium cation 1A1Td
1593 C3O2 Carbon suboxide 1ΣGD∞h
1594 C3O2+ Carbon suboxide cation 2ΠUD∞h
1595 B2O3 diboron trioxide   
1596 B2O3 diboron trioxide   
1597 MgCO3 Magnesium Carbonate 1A1C2v
1598 BeCO3 Beryllium Carbonate 1A1C2v
1599 ONONO Nitrosyl nitrite 1A1C2v
1600 PO4--- phosphate 1A1Td
1601 SO4-- sulfate 1A1Td
1602 HOONO2 peroxy nitric acid 1AC1
1603 HSO4- bisulfate anion 1A'Cs
1604 C3H2O2 Propiolic acid 1A'Cs
1605 CHOCOOH oxo acetic acid 1A'Cs
1606 CHOOCHO diformyl ether   
1607 H2SO4 Sulfuric acid 1AC1
1608 H2SeO4 Selenic acid 1AC2
1609 C3H3NO Isoxazole 1A'Cs
1610 C3H3NO Oxazole 1A'Cs
1611 C3H3NS Thiazole   
1612 CH3NO3 Methyl nitrate 1A'Cs
1613 H3PO4 Phosphoric Acid 1AC3
1614 C4H4O Furan 1A1C2
1615 CH3COCCH 3-butyn-2-one 1A'Cs
1616 C4H4S Thiophene 1A1C2v
1617 C4H4Se selenophene   
1618 C3H4O2 β–Propiolactone 1A'Cs
1619 C3H4O2 2-Propenoic acid 1A'Cs
1620 C3H4O2 Methyl glyoxal 1A'Cs
1621 C3H4O2 propanedial 1AC1
1622 C3H4O2 propenalol 1A'Cs
1623 HOCHCCHOH allenediol 1AC2
1624 C2H4O3 1,2,3-trioxolane 1A'Cs
1625 C2H4O3 trioxolane124 1AC2
1626 HOCH2COOH Hydroxyacetic acid 1ACs
1627 CH2CHCONH2 Acrylamide 1ACs
1628 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1629 CH3OCH2CN Methoxyacetonitrile 1AC1
1630 CH5N3S Hydrazinecarbothioamide 1AC1
1631 H2NCH2COOH Glycine 1A'Cs
1632 CH3SO2NH2 methanesulfonamide 1A'Cs
1633 C4H6O Cyclobutanone 1A1C2v
1634 C4H6O Furan, 2,3-dihydro- 1AC1
1635 C4H6O Furan, 2,5-dihydro- 1A1Cs
1636 CH2CHOCHCH2 Vinyl ether 1A1C2v
1637 CH2CHOCHCH2 Vinyl ether 1AC1
1638 CHOCHCHCH3 2-Butenal 1A'Cs
1639 C4H6S Thiophene, 2,3-dihydro- 1AC1
1640 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1641 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1642 CH2CHSCHCH2 Divinyl sulfide   
1643 C2H6N2O Urea, methyl- 1AC1
1644 C3H6O2 1,3-Dioxolane 1AC1
1645 CH3CH2COOH Propanoic Acid 1A'Cs
1646 CH3COOCH3 methyl acetate 1A'Cs
1647 HCOOC2H5 Ethyl formate 1A'Cs
1648 C2H6O2S Dimethyl sulfone 1A1C2v
1649 CH3SSSCH3 dimethyl trisulfide 1AC2
1650 C3H7NO dimethylformamide 1A'Cs
1651 C3H7NO Propanamide 1A'C1
1652 C2H3OC2H5 Ethene, ethoxy- 1AC1
1653 C4H8O Cyclobutanol 1A'C1
1654 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1655 CH3COCH2CH3 2-Butanone 1AC1
1656 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1657 CHOCH2CH2CH3 Butanal 1A'Cs
1658 C4H8S Thiophene, tetrahydro- 1AC1
1659 C3H8O2 1,3-Propanediol 1A1C1
1660 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1661 C3H8O2 Methane, dimethoxy- 1A1C2v
1662 C3H8O2 Propylene glycol 1AC1
1663 C3H8S2 1,3-Propanedithiol 1A1C1
1664 C4H10O 1-Butanol 1A'Cs
1665 C4H10O 1-Propanol, 2-methyl- 1AC1
1666 C4H10O 2-Butanol, (.+/-.)- 1AC1
1667 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1668 C4H10O Ethoxy ethane 1A1C2v
1669 C4H10O Methyl propyl ether 1AC1
1670 C4H10O Propane, 2-methoxy- 1A'Cs
1671 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1672 C2H5SC2H5 Diethyl sulfide 1A1C2v
1673 C4H9SH 1-Butanethiol   
1674 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1675 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1676 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1677 FNO3 Fluorine nitrate 1A'Cs
1678 ClONO2 Chlorine nitrate 1A'Cs
1679 BrONO2 Bromine nitrate 1A'Cs
1680 ClO4- perchlorate anion 1A1Td
1681 BF4- tetrafluoroboron anion 1A1Td
1682 ClFO3 Perchloryl fluoride 1A1Cs
1683 SO2F2 Sulfuryl fluoride 1A1C2v
1684 SO2Cl2 Sulfuryl chloride 1A1C2v
1685 F3NO Nitrogen trifluoride oxide 1A1C3v
1686 F3PO Phosphoryl fluoride 1A1C3v
1687 Cl3PO Phosphoryl chloride 1A1C3v
1688 CF4 Carbon tetrafluoride 1A1Td
1689 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1690 SiF4 Silicon tetrafluoride 1A1Td
1691 CF2Cl2 difluorodichloromethane 1A1C2v
1692 TiF4 Titanium tetrafluoride 1A1Td
1693 CFCl3 Trichloromonofluoromethane 1A1C3v
1694 CF3Br Bromotrifluoromethane 1A1C3v
1695 GeF4 Germanium tetrafluoride 1A1Td
1696 CCl4 Carbon tetrachloride 1A1Td
1697 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1698 SiCl4 Silane, tetrachloro- 1A1Td
1699 CBrCl2F bromodichlorofluoromethane   
1700 CBrCl3 Methane, bromotrichloro- 1A1C3v
1701 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1702 GeCl4 Germanium Tetrachloride 1A1Td
1703 CBr2ClF dibromochlorofluoromethane   
1704 CBr2Cl2 dibromodichloromethane 1A1C2v
1705 CFBr3 fluorotribromomethane 1A1C3v
1706 CBr3Cl tribromochloromethane 1A1C3v
1707 CBr4 Carbon tetrabromide 1A1Td
1708 SiBr4 Silicon tetrabromide 1A1Td
1709 GeBr4 Germanium tetrabromide   
1710 ClOF3 Chlorine trifluoride oxide 1A'Cs
1711 SF4 Sulfur tetrafluoride 1A1C2v
1712 SeF4 Selenium tetrafluoride   
1713 SCl4 Sulfur tetrachloride   
1714 C2HF3 Trifluoroethylene 1A'Cs
1715 C2HF3+ Trifluoroethylene cation 2A"Cs
1716 CHClCCl2 Trichloroethylene 1A'Cs
1717 HClO4 perchloric acid 1ACs
1718 HSO3F Fluorosulfonic acid 1AC1
1719 CF3OH trifluoromethanol 1A'Cs
1720 CH2ClCCCl 1,3-dichloropropyne   
1721 CHCl2CCH 3,3-dichloropropyne   
1722 CHCl2CHO dichloroacetaldehyde 1AC1
1723 CHCl2CHO dichloroacetaldehyde   
1724 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1725 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1726 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1727 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1728 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1729 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1730 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1731 SiCl3CH3 methyltrichlorosilane 1A1C3v
1732 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1733 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1734 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1735 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1736 CH2FCH2CH2F 1,3-difluoropropane   
1737 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1738 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1739 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1740 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1741 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1742 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1743 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1744 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1745 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1746 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1747 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1748 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1749 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1750 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1751 C2H2N2O Furazan   
1752 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1753 NH3BF3 Amminetrifluoroboron 1A1C3v
1754 C6H2 hexatriyne 1ΣgD∞h
1755 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1756 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1757 C6H4 Benzyne 1A1C2v
1758 C6H5 phenyl 2A1C2v
1759 C6H5- phenyl anion 1A1C2v
1760 C6H6 Prismane   
1761 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1762 C6H6 2,4-Hexadiyne 1A1'D3h
1763 C6H6 Benzene 1A1gD6h
1764 C6H6 Benzvalene 1A1C2v
1765 C6H6 Dewar Benzene   
1766 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1767 C6H6 Trimethylenecycopropane 1A'D3h
1768 C6H7+ benzene, protonated 1A1C2v
1769 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1770 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1771 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1772 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1773 C6H8 1,4-Cyclohexadiene 1AgC2v
1774 C6H8 3-Methylenecyclopentene 1AC1
1775 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1776 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1777 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1778 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1779 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1780 C6H10 1,4-Hexadiene, (E)- 1AC1
1781 C6H10 1,4-Hexadiene, (Z)- 1AC1
1782 C6H10 1,5-Hexadiene 1AgC2
1783 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1784 C6H10 1-Hexyne 1A'Cs
1785 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1786 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1787 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1788 C6H10 2-Hexyne 1A'C1
1789 C6H10 3-Hexyne 1A1C2v
1790 C6H10 cyclohexene 1AC2
1791 C6H10 Cyclopentene, 1-methyl- 1AC1
1792 C6H10 Cyclopentene, 3-methyl- 1AC1
1793 C6H10 Cyclopentene, 4-methyl- 1AC1
1794 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1795 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1796 C6H12 (E)-3-methylpent-2-ene 1AC1
1797 C6H12 (E)-hex-3-ene 1AGCi
1798 C6H12 (Z)-3-methylpent-2-ene 1AC1
1799 C6H12 (Z)-hex-2-ene 1AC1
1800 C6H12 (Z)-hex-3-ene 1AC2
1801 C6H12 2,3-dimethylbut-1-ene 1A'C2
1802 C6H12 Cyclohexane 1A1gChair
1803 C6H12 Cyclohexane 1Atwist boat
1804 C6H12 Cyclopentane, methyl- 1AC1
1805 C6H12 Ethylcyclobutane 1AC1
1806 C6H12 hex-1-ene 1A'Cs
1807 C6H14 Butane, 2,2-dimethyl- 1A'C1
1808 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1809 C6H14 Hexane 1AgC2h
1810 C6H14 Pentane, 2-methyl- 1AC1
1811 C6H14 Pentane, 3-methyl- 1A'Cs
1812 C4N2 2-Butynedinitrile 1ΣgD∞h
1813 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1814 C4H2N2 Fumaronitrile 1AgC2h
1815 C2H2N4 sym-tetrazine 1AgD2h
1816 C3H3N3 1,3,5-Triazine 1A1'D3h
1817 CH3N5 5-Aminotetrazole 1AC1
1818 C4H4N2 1,3-Diazine 1A1C2v
1819 C4H4N2 Pyrazine 1AgD2h
1820 C4H4N2 Pyridazine 1A1C2v
1821 C4H4N2 Succinonitrile 1AgC2h
1822 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1823 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1824 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1825 C5H5N Pyridine 1A1C2v
1826 B3N3H6 borazine 1A1'D3h
1827 C6H6 Fulvene 1A1C2v
1828 C5H6N+ Pyridinium 1A1C2v
1829 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1830 C5H7N (E)-2-Pentenenitrile 1A'Cs
1831 C5H7N (E)-3-Pentenenitrile 1AC1
1832 C5H7N (Z)-2-Pentenenitrile 1AC1
1833 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1834 C5H7N Cyclobutanecarbonitrile 1A'Cs
1835 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1836 C5H9N Butanenitrile, 2-methyl- 1AC1
1837 C5H9N Pentanenitrile 1A'Cs
1838 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1839 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1840 C5H11N Cyclopentanamine 1A'Cs
1841 C5H11N Piperidine 1A'NH equatorial
1842 C5H11N Piperidine 1A'NH axial
1843 C4H12N2 1,2-Butanediamine 1AC1
1844 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1845 Na2CO3 Sodium Carbonate 1A1C2v
1846 C2O4-- oxalate anion 1A1D2d
1847 MgSO4 Magnesium Sulfate 1A1C2v
1848 N2O4 Dinitrogen tetroxide 1AgD2d
1849 C3H2O3 vinylene carbonate   
1850 C2H2O4 Oxalic Acid 1AgC2h
1851 C2H3NO3 Oxamic acid 1A'H out
1852 C2H3NO3 Oxamic acid 1A'H in
1853 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1854 C2H4N2O2 Oxalamide 1AgC2h
1855 C2H4N2S2 Ethanedithioamide 1AGC2h
1856 C2H4CO3 Ethylene carbonate 1A1C2v
1857 C2H4CO3 Ethylene carbonate 1AC2
1858 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1859 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1860 C2H4O4 Formic acid dimer 1AGC2h
1861 C4H5NO 3-Methylisoxazole 1AC1
1862 C4H5NO Isoxazole, 5-methyl- 1AC1
1863 C4H5NS 4-Methylthiazole 1AC1
1864 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1865 C5H6O 2H-Pyran   
1866 C5H6O 2-methylfuran 1A'Cs
1867 C5H6O 3-Methylfuran 1A'Cs
1868 C5H6O Pentadienal   
1869 C5H6S Thiophene, 2-methyl- 1A'Cs
1870 C5H6S Thiophene, 3-methyl- 1A'Cs
1871 C4H6O2 γ–Butyrolactone 1AC1
1872 C4H6O2 2,3-Butanedione 1AgC2h
1873 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1874 C4H6O2 Crotonic Acid 1A'Cs
1875 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1876 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1877 C4H6OS Vinyl sulfoxide 1A'Cs
1878 CH6N4S Carbonothioic dihydrazide 1AC2
1879 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1880 C2H6N2O2 Dimethylnitroamine 1AC1
1881 C3H6O3 1,3,5-Trioxane 1A1C1
1882 C3H6S3 1,3,5-Trithiane 1A1C3v
1883 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1884 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1885 C4H7NO 2-Pyrrolidinone 1AC1
1886 C4H7NO Ethoxyacetonitrile 1A'Cs
1887 C4H7NO Methacrylamide 1AC1
1888 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1889 C3H7ONO Propyl nitrite 1A'Cs
1890 C3H7ONO Propyl nitrite 1AC1
1891 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1892 CH3CH(NH2)COOH Alanine 1AC1
1893 CH3NHCH2COOH Sarcosine 1AC1
1894 NH2CH2CH2COOH β–alanine 1AC1
1895 NH2COOC2H5 Urethane 1AC1
1896 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1897 C5H8O Cyclopentanone 1AC2
1898 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1899 C5H8O Methyl cyclopropyl ketone 1A'Cs
1900 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1901 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1902 NH2CONHC2H5 Urea, ethyl- 1AC1
1903 C4H8O2 1,3-Dioxane 1A'Cs
1904 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1905 C4H8O2 1,4-Dioxane 1AgC2h
1906 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1907 C4H8O2 Ethyl acetate 1A'Cs
1908 C4H8OS s-Ethyl thioacetate 1AC1
1909 C3H8O3 1,2,3-Propanetriol 1AC1
1910 C3H8O2S (Methylsulfonyl)ethane 1AC1
1911 C4H9NO Butanamide 1AC1
1912 C4H9NO Propanamide, 2-methyl- 1AC1
1913 C5H10O 2-Butanone, 3-methyl- 1AC1
1914 C5H10O 2H-Pyran, tetrahydro- 1A'C1
1915 C5H10O 2-methylbutyraldehyde 1AC1
1916 C5H10O 2-Pentanone 1AC1
1917 C5H10O 3-Pentanone 1A1C2v
1918 C5H10O Cyclopentanol 1AC1
1919 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
1920 C5H10O Pentanal 1A'C1
1921 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1922 C5H10S 3-Ethylthio-1-propene 1A'C1
1923 C5H10S Cyclopentanethiol 1AC1
1924 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
1925 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
1926 C4H10O2 1,1-Dimethoxyethane 1A'Cs
1927 C4H10O2 1,3-Butanediol 1AC1
1928 C4H10O2 1,4-Butanediol 1AgC2h
1929 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
1930 C4H10OS Diethyl sulfoxide 1AC1
1931 C4H10S2 1,4-Butanedithiol 1AgC2h
1932 C4H11NO Diethylhydroxylamine 1A'Cs
1933 C5H12O 1-Butanol, 2-methyl- 1AC1
1934 C5H12O 1-Butanol, 3-methyl- 1A'Cs
1935 C5H12O 1-Pentanol 1A'Cs
1936 C5H12O 2-Butanol, 3-methyl- 1AC1
1937 C5H12O 2-Pentanol 1AC1
1938 C5H12O 3-Pentanol 1AC1
1939 C5H12O Butane, 1-methoxy- 1A'Cs
1940 C5H12O Propane, 1-ethoxy- 1A'Cs
1941 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
1942 C5H12S 1-Butanethiol, 2-methyl- 1AC1
1943 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
1944 C5H12S 1-Pentanethiol 1A'C1
1945 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
1946 C5H12S 2-Butanethiol, 3-methyl- 1AC1
1947 C5H12S Butane, 1-(methylthio)- 1A'Cs
1948 C5H12S Ethyl propyl sulfide 1A'Cs
1949 C5H12S Propane, 2-(ethylthio)- 1A'C1
1950 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
1951 C4F2 difluorobutadiyne   
1952 ClCOClCO Oxalyl chloride 1AGC2h
1953 CF3CN Acetonitrile, trifluoro- 1A1C3v
1954 B2F4 Diboron tetrafluoride 1AGD2h
1955 B2Cl4 Diboron tetrachloride 1A1D2
1956 C2F4 Tetrafluoroethylene 1AgD2h
1957 C2ClF3 Ethene, chlorotrifluoro-   
1958 CF2CCl2 difluorodichloroethylene 1A1C2v
1959 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1960 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1961 C2Cl4 Tetrachloroethylene 1AgD2h
1962 C2Br4 tetrabromoethene   
1963 CF3OF Trifluoromethylhypofluorite 1A'Cs
1964 SiF5- silicon pentafluoride anion   
1965 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1966 PF5 Phosphorus pentafluoride 1A1'D3h
1967 AsF5 Arsenic pentafluoride 1A1'D3h
1968 PCl5 Phosphorus pentachloride 1A1'C4v
1969 SF5 Sulfur pentafluoride 2A1C4v
1970 SF5+ pentafluoro sulfur cation 1A1'D3h
1971 ClF5 chlorinepentafluoride 1A1C4v
1972 CF3CHO trifluoroacetaldehyde 1A'Cs
1973 CCl3CHO trichloroacetaldehyde 1A'Cs
1974 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1975 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1976 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1977 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1978 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1979 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1980 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1981 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1982 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1983 CF3COOH trifluoroacetic acid 1A'Cs
1984 C4H3ClO Furan, 2-chloro 1A'Cs
1985 C4H3ClO Furan,3-chloro 1A'Cs
1986 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
1987 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
1988 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
1989 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
1990 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
1991 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
1992 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
1993 C5H11Cl Pentane, 1-chloro- 1A'Cs
1994 C4H8O2 Butanoic acid 1AC1
1995 C6H5CH2 benzyl radical 2B1Cs
1996 C7H7 cycloheptatrienyl radical 2A2C2v
1997 C7H7+ cycloheptatrienyl cation 1A1'D7h
1998 C7H8 Norbornadiene 1A1C2v
1999 C7H12 Norbornane 1A1C2v
2000 C7H14 cycloheptane 1AC2
2001 C7H16 2-methylhexane 1AC1
2002 C7H16 3-methylhexane 1AC1
2003 C7H16 heptane 1A1C2v
2004 CH(CN)3 tricyanomethane   
2005 HN=C=C(CN)2 Dicyanoketenimine   
2006 C6H13N cyclohexanamine 1AC1
2007 C6H15N triethylamine 1AC3
2008 C4H2O3 Maleic Anhydride 1A1C2v
2009 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2010 C5H4O2 furfural 1A'OCCO cis
2011 C5H4O2 furfural 1A'OCCO trans
2012 C6H5OH phenol 1A'Cs
2013 C6H6O 2,5-Cyclohexadienone 1A1C2v
2014 HO2CCHNH2CH2OH Serine 1AC1
2015 C5H8O2 Acetylacetone 1AC2
2016 C7H10 Norbornene   
2017 C6H10O cyclohexanone 1A'Cs
2018 C6H12O Oxepane   
2019 C3H7OC3H7 di-n-propyl ether 1A1C2v
2020 C3H7OC3H7 di-n-propyl ether 1AC2
2021 F2CCCF2 tetrafluoroallene   
2022 CF3COO- trifluoro acetate anion 1A'Cs
2023 CF3COF trifluoroacetyl fluoride 1A'Cs
2024 PF6 Hexafluorophosphate neutral 2B2C2v
2025 PF6- Hexafluorophosphate ion 1A1GOh
2026 SF6 Sulfur Hexafluoride 1A1GOh
2027 SeF6 Selenium hexafluoride 1A1GOh
2028 SF5Cl sulfur chloropentafluoride 1A1C4v
2029 CF3CHF2 pentafluoroethane 1A'Cs
2030 C6H5F Fluorobenzene 1A1C2v
2031 C6H5Cl chlorobenzene 1A1C2v
2032 C6H5Br bromobenzene 1A1C2v
2033 C8H6 Calicene 1A1C2v
2034 C6H5CCH phenylacetylene 1A1C2v
2035 C8H6 benzocyclobutadiene 1A1C2v
2036 C8H6 Pentalene 1AgC2h
2037 C6H5CHCH2 Styrene 1A'Cs
2038 C8H8 cubane 1A1GOh
2039 C8H8 cyclooctatetraene 1A1D2d
2040 C6H5CH2CH3 Ethylbenzene 1A'Cs
2041 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2042 C8H14 Bicyclo[2.2.2]octane 1A1D3
2043 C8H16 cyclooctane 1A1D4d
2044 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2045 C8H18 Octane 1AGC2h
2046 C6H5CN phenyl cyanide 1A1C2v
2047 C6H12N2 Triethylenediamine 1A1'D3h
2048 S4N4 Tetrasulfur tetranitride   
2049 S8 Octasulfur 1A1D4d
2050 C6H4O2 parabenzoquinone 1AgD2h
2051 C6H5CHO benzaldehyde 1A'Cs
2052 C6H5OCH3 Anisole 1A'Cs
2053 C5H9NO2 Proline 1AC1
2054 C6H12O2 Methyl pivalate 1AC1
2055 C6H12O2 Hexanoic acid 1A1Cs
2056 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2057 C4F4 tetrafluorcyclobutadiene 1AGC2h
2058 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2059 CF3CF2Cl pentafluorochloroethane 1A'Cs
2060 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2061 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2062 C2F6 hexafluoroethane 1A1gD3d
2063 C2Cl6 hexachloroethane 1A1gD3d
2064 C6H4F2 orthodifluorobenzene 1A1C2v
2065 C6H4F2 1,4-difluorobenzene 1AgD2h
2066 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2067 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2068 C6H4Cl2 1,4-dichlorobenzene   
2069 C6H5NO nitrosobenzene 1A'Cs
2070 C9H8 Indene 1A'Cs
2071 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2072 C9H12 n-propyl benzene 1A'Cs
2073 C9H20 Nonane 1A1C2v
2074 C(CN)4 tetracyanomethane 1A1Td
2075 C5H4N4 purine 1ACs
2076 C8H7N Indole 1A'Cs
2077 C3H3N3O3 cyanuric acid 1A1'D3h
2078 C6H5NO2 Nitrobenzene 1A1C2v
2079 C6H5COOH benzoic acid 1A'Cs
2080 CH3COC6H5 acetophenone 1AC1
2081 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2082 C3F6 hexafluoropropene   
2083 C6H3F3 Benzene trifluoride 123 1A1C2v
2084 C8H18O 1-Octanol   
2085 C10H8 Azulene 1A1C2v
2086 C10H8 naphthalene 1AgD2h
2087 C10H10 bullvalene   
2088 C10H16 adamantane 1A1Td
2089 C6N4 Tetracyanoethylene 1AGD2h
2090 C10H22 Decane 1AGC2h
2091 C4F6 perfluorobutadiene 1AgC2h
2092 C4F6 perfluorobutadiene 1AC2
2093 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2094 C3F8 perfluoropropane 1A1C2v
2095 B12H12-- Dodecahydrododecaborate(2-)   
2096 C12H8 biphenylene 1AgD2h
2097 C12H10 biphenyl 1AD2
2098 C12H10 Heptalene 1AC2
2099 C6H12O6 Inositol 1A1GD3d
2100 C6F6 hexafluorobenzene 1A1GD6h
2101 S2F10 disulphur decafluoride   
2102 C13H10 Fluorene   
2103 C14H10 Anthracene 1AgD2h
2104 C14H14 Bibenzyl 1AC2
2105 C12H10N2 azobenzene 1AGC2h
2106 C6H5COC6H5 benzophenone 1AC2
2107 C16H10 Pyrene 1AgD2h
2108 C19H16 Triphenylmethane 1AC3
2109 C24H12 Coronene 1A1GD6h
2110 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 HeH Helium hydride heh  
5 K Potassium atom k  
6 K- Potassium atom anion k-  
7 K+ Potassium atom cation k+  
8 Cu Copper atom cu  
9 Cu- Copper atom anion cu-  
10 Cu+ Copper atom cation cu+  
11 KH Potassium hydride kh  
12 KH+ Potassium hydrogen cation kh+  
13 CuH Copper monohydride cuh  
14 Ca- Calcium atom anion ca-  
15 Ca+ Calcium atom cation ca+  
16 Zn Zinc atom zn  
17 Zn- Zinc atom anion zn-  
18 Zn+ Zinc atom cation zn+  
19 ZnH Zinc monohydride znh  
20 CaH2 Calcium Hydride cah2  
21 ZnH2 Zinc hydride znh2  
22 Ti Titanium atom ti  
23 Ti- Titanium atom anion ti-  
24 Ti+ Titanium atom cation ti+  
25 Sn Tin atom sn  
26 Sn+ Tin cation sn+  
27 SiH4+ Silane cation sih4+  
28 SnH4 Stannane snh4  
29 Sb Antimony atom sb  
30 SbH Antimony monohydride sbh  
31 SbH3 Stibine sbh3  
32 Cr Chromium atom cr  
33 Te Tellurium atom te  
34 Te+ Tellurium atom cation te+  
35 TeH Telluryl radical teh  
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 HI Hydrogen iodide hi  
42 HI+ Hydrogen iodide cation hi+  
43 H2I+ Iodonium h2i+  
44 Fe Iron atom fe  
45 Xe Xenon atom xe  
46 XeH+ Xenon, protonated xeh+  
47 Co Cobalt atom cobalt  
48 Ni Nickel atom ni  
49 Li2+ lithium diatomic cation li2+  
50 LiK Lithium Potassium lik  
51 NaK Sodium Potassium nak  
52 NaK+ Sodium Potassium diatomic cation nak+  
53 K2 Potassium diatomic k2  
54 Cu2 Copper diatomic cu2  
55 ZnCH2 Zinc methylene znch2  
56 CuCH3 monomethyl copper cuch3  
57 ZnCH3 Zinc monomethyl znch3  
58 TiN Titanium mononitride tin  
59 SbN Antimony nitride sbn  
60 KO Potassium monoxide ko  
61 KO+ Potassium monoxide cation ko+  
62 CuO Copper Monoxide cuo  
63 MgO magnesium oxide mgo  
64 MgS magnesium sulfide mgs  
65 ZnO zinc monoxide zno  
66 TeO Tellurium monoxide teo  
67 Te2 Tellurium diatomic te2  
68 NaOH sodium hydroxide naoh  
69 KOH Potassium hydroxide koh  
70 MgOH magnesium hydroxide mgoh  
71 CaOH Calcium monohydroxide caoh  
72 HCS Thioformyl radical hcs  
73 H2ONH3 Water Ammonia Dimer h2onh3  
74 KF Potassium Fluoride kf  
75 KCl Potassium Chloride kcl  
76 CuF Copper monofluoride cuf  
77 CuCl Copper monochloride cucl  
78 NaBr Sodium Bromide nabr  
79 KBr Potassium Bromide kbr  
80 LiI Lithium Iodide lii  
81 NaI Sodium Iodide nai  
82 KI Potassium Iodide ki  
83 MgF Magnesium monofluoride mgf  
84 CaF Calcium monofluoride caf  
85 MgCl magnesium monochloride mgcl  
86 CaCl calcium monochloride cacl  
87 ZnF- Zinc monofluoride anion znf-  
88 ZnF+ Zinc monofluoride cation znf+  
89 ZnCl Zinc monochloride zncl  
90 AlI Aluminum monoiodide ali  
91 SbF Antimony monofluoride sbf  
92 SbCl Antimony monochloride sbcl  
93 IO Iodine monoxide io  
94 IF Iodine monofluoride if  
95 ICl Iodine monochloride icl  
96 IBr Iodine monobromide ibr  
97 I2 Iodine diatomic i2  
98 I2+ Iodine diatomic cation i2+  
99 HOI Hypoiodous acid hoi  
100 FHF Hydrogen difluoride fhf  
101 H2F2 Hydrogen fluoride dimer h2f2  
102 CH3I methyl iodide ch3i  
103 SiH3I Silyl Iodide sih3i  
104 C3H3+ cyclopropenyl cation cpr+  
105 Zn(CH3)2 dimethyl zinc dmz  
106 KCN Potassium cyanide kcn  
107 CuCN Copper cyanide cucn  
108 HCNN diazomethyl radical hcnn  
109 CH2NN diazomethane ch2nn  
110 NH2BHNH2 diaminoborane nh2bhnh2  
111 NH2CH2NH3+ diaminoethane, protonated pdam  
112 SCTe Carbon sulfide Telluride scte  
113 TeO2 Tellurium Dioxide teo2  
114 CS2H+ Carbon disulfide, protonated cs2h+  
115 HOCN cyanic acid hocn  
116 HNNO nitrosoazane hnno  
117 CH3CO- Acetyl anion ch3co-  
118 NH3CHO+ Formamide, N-Protonated nh3cho+  
119 H2OH2CO water formaldehyde dimer h2oh2co  
120 CH3OHH2O methanol water dimer ch3ohh2o  
121 H2OCH3OH water methanol dimer h2och3oh  
122 ZnF2 Zinc difluoride znf2  
123 ICN Cyanogen iodide icn  
124 ZnCl2 Zinc dichloride zncl2  
125 CaF2 Calcium difluoride caf2  
126 INO Nitrosyl iodide ino  
127 I3- triiodide i3-  
128 CH2FI fluoroiodomethane ch2fi  
129 CH2ClI chloroiodomethane ch2cli  
130 CH2BrI bromoiodomethane ch2bri  
131 CH2I2 Diiodomethane ch2i2  
132 CH2CHF+ fluoroethene cation ch2chf+  
133 C2H3I Vinyl iodide c2h3i  
134 CH3SiFH2 fluoromethylsilane ch3sifh2  
135 C2H5I Ethyl iodide c2h5i  
136 XeF2 Xenon difluoride xef2  
137 B(CH3)3 trimethylborane bme3  
138 SiH(CH3)3 trimethylsilane trimsi  
139 C3H7N Azetidine azet  
140 Li2O2 dilithium dioxide li2o2  
141 K2O2 dipotassium dioxide k2o2  
142 CO3 Carbon trioxide co3  
143 TeO3 Tellurium trioxide teo3  
144 C2H2CO cyclopropenone c2h2co  
145 HCCCHO 2-propynal hcccho  
146 C2H2O2+ Ethanedial cation c2h2o2+  
147 H2CS3 thiocarbonic acid h2cs3  
148 C3H4O 2-Propyn-1-ol c107197  
149 C3H4O Methylketene c6004440  
150 NH2CONH2+ Urea cation urea+  
151 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
152 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
153 HCOOHH2O Formic acid water dimer hcoohh2o  
154 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
155 CH3COHCH3+ acetone, protonated acetoneh+  
156 H2OCH3OCH3 water dimethylether dimer h2och3och3  
157 Na2F2 Sodium Fluoride Dimer na2f2  
158 Na2Cl2 Disodium dichloride na2cl2  
159 AlBr3 Aluminum Bromide albr3  
160 ClO3 Chlorine trioxide clo3  
161 BrO3- Bromate anion bro3-  
162 SbF3 Antimony Trifluoride sbf3  
163 SbCl3 Antimony Trichloride sbcl3  
164 AsBr3 Arsenic tribromide asbr3  
165 NI3 Nitrogen triiodide ni3  
166 PI3 Phosphorus triiodide pi3  
167 IF3 iodone trifluoride if3  
168 CHF2I difluoroiodomethane chf2i  
169 CHFClI fluorochloroiodomethane chfcli  
170 CHCl2I dichloroiodomethane chcl2i  
171 CHI3 Iodoform chi3  
172 C2H2Br2 1,1-dibromoethene c2h2br2  
173 CH2FCHO Fluoroacetaldehyde ch2fcho  
174 CH2CFCH3 2-fluoropropene 2fpro  
175 C3H9O+ trimethyl oxonium cation c3h9o+  
176 C5H7 1,3-pentadienyl radical pdyl  
177 C5H8 1,3-Pentadiene, (E)- c2004708  
178 CH3CCCH2CH3 2-Pentyne 2pentyne  
179 C2H3N3 1H-1,2,4-Triazole c288880  
180 C4H5N 2H-pyrrole pyrrole2  
181 C4H5N 3H-pyrrole pyrrole3  
182 CH2CHCH2CN Allylcyanide ch2chch2cn  
183 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
184 CaCO3 Calcium Carbonate caco3  
185 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
186 CH3C(O)OO acetyl peroxy radical ch3coo2  
187 C4H4O+ Furan cation furan+  
188 C4H6O cis-2-butenal butenal2c  
189 C4H8O Furan, tetrahydro- thf  
190 C4H10O+ 1-Butanol cation butanol1+  
191 TiCl4 Titanium tetrachloride ticl4  
192 CCl4+ Carbon tetrachloride cation ccl4+  
193 CF3I trifluoroiodomethane cf3i  
194 CCl3I trichloroiodomethane ccl3i  
195 CFClBrI fluorochlorobromoiodomethane cfclbri  
196 CF2I2 difluorodiiodomethane cf2i2  
197 CCl2I2 dichlorodiiodomethane ccl2i2  
198 CBr3I tribromoiododmethane cbr3i  
199 CI4 tetraiodomethane ci4  
200 SiI4 silicon tetraiodide sii4  
201 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
202 CHClCCHCl 1,3-dichloroallene chclcchcl  
203 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
204 NH3BCl3 Amminetrichloroboron nh3bcl3  
205 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
206 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
207 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
208 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
209 C4H9F 1-fluorobutane butaf1  
210 CH3CHFCH2CH3 2-fluorobutane butaf2  
211 XeF4 Xenon tetrafluoride xef4  
212 C6H6 3,4-Dimethylenecyclobutene cb34m  
213 C6H6+ Benzene cation c6h6+  
214 C6H8 1,3-Cyclohexadiene cyhexadiene13  
215 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
216 C6H12 (E)-2-Hexene e2hexene  
217 C6H12 2,3-dimethyl-but-2-ene tmeet  
218 C6H12 3-methylenepentane c760214  
219 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
220 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
221 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
222 C5H5N E-2,4-pentadienenitrile bdcn  
223 Li2CO3 Lithium Carbonate li2co3  
224 C4H4O2 2(5H)-Furanone furanone  
225 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
226 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
227 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
228 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
229 HCONH2CN2H4 formamide aminomethanimine dimer d13  
230 C5H12S 2-Butanethiol, 2-methyl- c1679090  
231 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
232 C2F4+ Tetrafluoroethylene cation c2f4+  
233 C2FCl3 fluorotrichloroethene c2fcl3  
234 SbCl5 Antimony pentachloride sbcl5  
235 BrF5 bromine pentafluoride brf5  
236 IF5 pentafluoroiodine if5  
237 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
238 C6H5CH3 toluene toluene  
239 C7H8 cycloheptatriene cht  
240 C7H8 Quadricyclane qucy  
241 C6H7N 2-Methylpyridine mp  
242 C6H5NH2 aniline aniline  
243 C6H13N 2-Methylpiperidine pip2m  
244 N2O5 Dinitrogen pentoxide n2o5  
245 C6H5O phenoxy radical phenoxy  
246 C5H5NO 2(1H)-Pyridinone c72762006  
247 C5H5NO 2(3H)-Pyridinone c9000048  
248 C5H5NO 2(5H)-Pyridinone c9000037  
249 C5H5NO 2-Pyridinol c109104  
250 C5H5NO 3(2H)-Pyridinone c9000004  
251 C5H5NO 3(4H)-Pyridinone c9000026  
252 C5H5NO 3(6H)-Pyridinone c9000015  
253 C5H5NO 3-Pyridinol c109002  
254 C5H5NO 4(1H)-Pryidinone c9000060  
255 C5H5NO 4(3H)-Pryidinone c9000059  
256 C5H5NO 4-Pyridinol c626642  
257 C6H6O 2,4-Cyclohexadienone c24599573  
258 C6H5SH Benzenethiol phsh  
259 C4H8O2S Sulfolane sulfolane  
260 CH(C2H3)3 trivinyl methane tvm  
261 C6H12O hexanal c6h12o  
262 CF3COCl trifluoroacetyl chloride cf3cocl  
263 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
264 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
265 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
266 CCl3CHCl2 pentachloroethane ccl3chcl2  
267 CH3C6H4CH3 meta-xylene mxylene  
268 CH3C6H4CH3 paraxylene pxylene  
269 C4O4-- squarate dianion c4o4--  
270 C4H4N2O2 Uracil uracil  
271 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
272 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
273 IF7 Iodine heptafluoride if7  
274 C6H4F2 metadifluorobenzene mdfb  
275 C6N4- tetracyanoethylene anion tcne-  
276 Fe(CO)5 Iron pentacarbonyl ipc  
277 Fe(C5H5)2 ferrocene fecp2  
278 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
279 C12H8 Acenaphthylene acenaph  
280 C14H10 Phenanthrene phenanthrene  
281 C18H12 Tetracene tetracene