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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 M06-2X /6-311+G(3df,2p)

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count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 D2 Deuterium diatomic 1ΣgD∞h
3 H2 Hydrogen diatomic 1ΣgD∞h
4 H2- hydrogen diatomic anion 2Σu+D∞h
5 H2+ Hydrogen cation 2Σg+D∞h
6 HD Deuterium hydride 1ΣgD∞h
7 H3+ hydrogen trimer cation 1A1'D3h
8 He Helium atom 1SKh
9 He Helium atom   
10 He+ Helium atom cation 2SKh
11 HeH Helium hydride 2ΣC∞v
12 HeH+ Helium hydride cation 1ΣC∞v
13 He2+ helium diatomic cation 2ΣuD∞h
14 Li Lithium atom 2SKh
15 Li+ Lithium atom cation 1SKh
16 Na Sodium atom 2SKh
17 Na+ Sodium atom cation 1SKh
18 K Potassium atom 2SKh
19 LiH Lithium Hydride 1ΣC∞v
20 LiH- lithium hydride anion 2ΣC∞v
21 LiH+ lithium hydride cation 2ΣC∞v
22 NaH sodium hydride 1ΣC∞v
23 NaH- sodium hydride anion 2ΣC∞v
24 NaH+ sodium hydride cation 2ΣC∞v
25 KH Potassium hydride 1ΣC∞v
26 KH+ Potassium hydrogen cation 2ΣC∞v
27 CuH Copper monohydride 1ΣC∞v
28 Be Beryllium atom 1SKh
29 Be+ Beryllium atom cation 2SKh
30 Mg Magnesium atom 1SKh
31 Mg+ Magnesium atom cation 2SKh
32 BeH beryllium monohydride 2ΣC∞v
33 BeH- berylium monohydride anion 1ΣC∞v
34 BeH+ beryllium monohydride cation 1ΣC∞v
35 MgH magnesium monohydride 2ΣC∞v
36 MgH- magnesium monohydride anion 1ΣC∞v
37 MgH+ magnesium monohydride cation 1ΣC∞v
38 CaH Calcium monohydride 2ΣC∞v
39 TiH Titanium monohydride 4ΦC∞v
40 ZnH Zinc monohydride 2ΣC∞v
41 ZnH+ Zinc, protonated   
42 BeH2 beryllium dihydride 1ΣgD∞h
43 BeH2+ Beryllium dihydride cation 2ΣC∞v
44 BeH2+ Beryllium dihydride cation 2ΣuD∞h
45 BeH2+ Beryllium dihydride cation   
46 MgH2 magnesium dihydride 1ΣgD∞h
47 CaH2 Calcium Hydride 1ΣgD∞h
48 CaH2 Calcium Hydride 1A1C2v
49 ZnH2 Zinc hydride 1ΣgD∞h
50 B Boron atom 2PKh
51 B Boron atom 4PKh
52 B+ Boron atom cation 1SKh
53 Al Aluminum atom 2PKh
54 Al- Aluminum atom anion 3PKh
55 Al+ Aluminum atom cation 1SKh
56 Ga Gallium atom 2P 
57 Ga- Gallium atom anion 3POh
58 Ga+ Gallium atom cation 1S 
59 BH Boron monohydride 1ΣC∞v
60 BH Boron monohydride 3ΠC∞v
61 BH- boron monohydride anion 2ΠC∞v
62 BH- boron monohydride anion 4ΣC∞v
63 BH+ boron monohydride cation 2ΣC∞v
64 AlH aluminum monohydride 1ΣC∞v
65 AlH- aluminum monohydride anion 2ΠC∞v
66 AlH+ aluminum monohydride cation 2ΣC∞v
67 ScH Scandium monohydride 1ΣC∞v
68 ScH+ Scandium monohydride cation 2ΣC∞v
69 GaH Gallium monohydride 1ΣC∞v
70 GaH+ Gallium monohydride cation 2ΣC∞v
71 BH2 boron dihydride 2A1C2v
72 BH2- boron dihydride anion 3B1C2v
73 BH2- boron dihydride anion 1A1C2v
74 BH2+ Boron dihydride cation 1ΣgD∞h
75 AlH2 aluminum dihydride 2A1C2v
76 AlH2- aluminum dihydride anion 1A1C2v
77 AlH2+ aluminum dihydride cation 1ΣgD∞h
78 BH3 boron trihydride 1A1'D3h
79 BH3- boron trihydride anion 2A2"D3h
80 BH3+ boron trihydride cation 2E'D3h
81 BH3+ boron trihydride cation 2B2C2v
82 BH3+ boron trihydride cation  C2v
83 AlH3 aluminum trihydride 1A1'D3h
84 AlH3- aluminum trihydride anion 2A2"D3h
85 AlH3- aluminum trihydride anion  C3v
86 AlH3+ aluminum trihydride cation 2ED3h
87 ScH3 Scandium trihydride 1A1'D3h
88 ScH3 Scandium trihydride 1A1C3v
89 GaH3 Gallium trihydride 1A1'D3h
90 BH4 borohydride 2B2C2v
91 BH4- borohydride anion 1A1Td
92 AlH4- Aluminum tetrahydride anion 1A1Td
93 C Carbon atom 3P0Kh
94 C Carbon atom 3P1Kh
95 C+ Carbon atom cation 2PKh
96 Si Silicon atom 3PKh
97 Si Silicon atom 1SKh
98 Si- Silicon atom anion 4SKh
99 Si+ Silicon atom cation 2PKh
100 Ge Germanium atom 3PKh
101 Ge- Germanium anion 4SKh
102 Ge+ Germanium cation 2PKh
103 CH Methylidyne 2Π1/2C∞v
104 CH Methylidyne 4Σ-C∞v
105 CH- methylidyne anion 3ΣC∞v
106 CH+ Methylidyne cation 1ΣC∞v
107 SiH Silylidyne 2ΠC∞v
108 SiH- silicon monohydride anion 3ΣC∞v
109 SiH+ silicon monohydride cation 1ΣC∞v
110 GeH germylidene 2ΠC∞v
111 GeH+ Germaniun monohyrdide cation 1ΣC∞v
112 CH2 Methylene 3B1C2v
113 CH2 Methylene 3ΣGD∞h
114 CH2 Methylene 1A1C2v
115 CH2- methylene anion 2B1C2v
116 CH2+ methylene cation 2A1C2v
117 CH2+ methylene cation 2ΠD∞h
118 SiH2 silicon dihydride 1A1C2v
119 SiH2 silicon dihydride 3B1C2v
120 SiH2- silicon dihydride anion 2B1C2v
121 SiH2+ silicon dihydride cation 2A1C2v
122 GeH2 germylene 1A1C2v
123 GeH2- germylene anion 2B1C2v
124 CH3 Methyl radical 2A1D3h
125 CH3- methyl anion 1A1C3v
126 CH3+ methyl cation 1A1'D3h
127 SiH3 Silyl radical 2A1C3v
128 SiH3- Silyl anion 1A1C3v
129 SiH3+ Silyl cation 1A1'D3h
130 GeH3 Germyl radical 2A1C3v
131 GeH3+ germyl cation 1A1'D3h
132 CD4 methane-d4 1A1Td
133 CH2D2 methane-d2 1A1C2v
134 CH3D methane-d 1A1C3v
135 CH4 Methane 1A1Td
136 CH4+ Methane cation 2B1C2v
137 CHD3 methane-d3 1A1C3v
138 SiH2D2 silane-d2   
139 SiH4 Silane 1A1Td
140 SiH4+ Silane cation 2B1C2v
141 GeH4 Germane 1A1Td
142 SiH5+ Silane, protonated   
143 N Nitrogen atom 4SKh
144 N Nitrogen atom 2DKh
145 N+ Nitrogen atom cation 3PKh
146 P Phosphorus atom 4SKh
147 V+ Vanadium atom cation 5DKh
148 As Arsenic atomic 4SKh
149 As- Arsenic anion 3PKh
150 As+ Arsenic cation 3PKh
151 NH Imidogen 3Σ-C∞v
152 NH Imidogen 1Δ+C∞v
153 NH- Imidogen anion 2ΠC∞v
154 NH+ imidogen cation 2ΠC∞v
155 PH phosphorus monohydride 3Σ-C∞v
156 PH phosphorus monohydride 1ΔC∞v
157 PH- phosphorus monohydride anion 2ΠC∞v
158 PH+ phosphorus monohydride cation 2ΠC∞v
159 AsH Arsenic monohydride 3ΣC∞v
160 AsH Arsenic monohydride 1ΣC∞v
161 AsH+ Arsenic monohydride cation 2ΠC∞v
162 ND2 Amidogen-d2 2B1C2v
163 NH2 Amino radical 2B1C2v
164 NH2- amino anion 1A1C2v
165 NH2+ Amino cation 3B1C2v
166 NH2+ Amino cation 1A1C2v
167 PH2 Phosphino radical 2B1C2v
168 PH2- Phosphino anion 1A1C2v
169 PH2+ Phosphino cation 1A1C2v
170 AsH2 Arsenic dihydride 2A1C2v
171 AsH2+ Arsenic dihydride cation 1A1C2v
172 ND3 Ammonia-d3 1A1C3v
173 NH3 Ammonia 1A1C3v
174 NH3- Ammonia anion 2A1C3v
175 NH3+ ammonia cation 2A2"D3h
176 PH3 Phosphine 1A1C3v
177 PH3+ Phosphine cation 2A1C3v
178 AsH3 Arsine 1A1C3v
179 AsH3+ Arsine cation 2A1C3v
180 AsH4+ Arsonium   
181 NH4 Ammonium radical   
182 NH4+ ammonium cation 1A1Td
183 PH4 Phosphoranyl radical   
184 PH4+ phosphonium cation   
185 O Oxygen atom 3SKh
186 O+ Oxygen atom cation 4SKh
187 S Sulfur atom 3PKh
188 S Sulfur atom   
189 Se Selenium atom 3PKh
190 Se- Selenium atom anion 2PKh
191 Se+ Selenium atom cation 4SKh
192 DO Hydroxyl-d 2ΠC∞v
193 OH Hydroxyl radical 2ΠC∞v
194 OH- hydroxide anion 1ΣC∞v
195 OH+ hydoxyl cation 3ΣC∞v
196 OH+ hydoxyl cation 3ΠC∞v
197 OH+ hydoxyl cation 1ΣC∞v
198 DS Mercapto-d 2ΠC∞v
199 HS Mercapto radical 2ΠC∞v
200 HS- mercapto anion 1ΣC∞v
201 HS+ sulfur monohydride cation 3ΣC∞v
202 HS+ sulfur monohydride cation 1ΠC∞v
203 CrH Chromium hydride 6ΣC∞v
204 CrH+ Chromium hydride cation 5ΣC∞v
205 HSe Selenium monohydride 2ΠC∞v
206 HSe- selenium monohydride anion 1ΣC∞v
207 HSe+ selenium monohydride cation 3ΣC∞v
208 HSe+ selenium monohydride cation 1ΣC∞v
209 D2O Deuterium oxide 1A1C2v
210 H2O Water 1A1C2v
211 H2O- water anion 2A1C2v
212 H2O- water anion 2A'Cs
213 H2O+ water cation 2B1C2v
214 HDO Water-d1 1A1C2v
215 D2S Hydrogen sulfide-d2 1A1C2v
216 H2S Hydrogen sulfide 1A1C2v
217 H2S- Hydrogen sulfide anion 2B2C2v
218 H2S- Hydrogen sulfide anion 2A'Cs
219 H2S+ Hydrogen sulfide cation 2B1C2v
220 H2Se Hydrogen selenide 1A1C2v
221 H2Se+ Hydrogen selenide cation 2B1C2v
222 H3O+ hydronium cation 1A1C3v
223 H3S+ Sulfonium cation 1A1C3v
224 H3Se+ Hydrogen Selenide, protonated 1A1C3v
225 F Fluorine atom 2PKh
226 F+ Fluorine atom cation 3SKh
227 Cl Chlorine atom 2PKh
228 Cl+ Chlorine atom cation 3PKh
229 Br Bromine atom 2PKh
230 Br- Bromine atom anion 1SKh
231 Br+ Bromine atom cation 3PKh
232 DF Hydrofluoric acid-d 1ΣC∞v
233 HF Hydrogen fluoride 1ΣC∞v
234 HF- hydrogen fluoride anion 2ΣC∞v
235 HF+ hydrogen fluoride cation 2ΠC∞v
236 DCl Hydrochloric acid-d 1ΣC∞v
237 HCl Hydrogen chloride 1ΣC∞v
238 HCl- hydrogen chloride anion 2ΣC∞v
239 HCl+ hydrogen chloride cation 2ΠC∞v
240 HBr hydrogen bromide 1ΣC∞v
241 HBr- hydrogen bromide anion 2ΣC∞v
242 HBr+ hydrogen bromide cation 2ΠC∞v
243 H2F+ dihydrogen fluoride cation 1A1C2v
244 H2Cl+ dihydrogen monochloride cation 1A1C2v
245 H2Br+ protonated hydrogen bromide 2A1C2v
246 Ne Neon atom 1SKh
247 Ne Neon atom   
248 Ne+ Neon atom cation 2PKh
249 Ar Argon atom 1SKh
250 Kr Krypton atom 1SKh
251 Kr+ Krypton cation 2PKh
252 HeLi+ Helium Lithium cation   
253 NeH neon hydrogen 2ΣC∞v
254 NeH+ neon hydrogen cation 1ΣC∞v
255 ArH+ Argon hydride cation 1ΣC∞v
256 KrH+ Protonated Krypton 1ΣC∞v
257 H2Ar H2 Ar dimer 1ΣC∞v
258 Li2 Lithium diatomic 1ΣgD∞v
259 Li2 Lithium diatomic 3ΣuD∞v
260 Li2- lithium diatomic anion 2ΣuD∞h
261 Li2+ lithium diatomic cation 2ΣgD∞h
262 NaLi lithium sodium 1ΣC∞v
263 NaLi- lithium sodium anion 2ΣC∞v
264 NaLi+ lithium sodium cation 2ΣC∞v
265 LiK Lithium Potassium 1ΣC∞v
266 Na2 Sodium diatomic 1ΣgD∞h
267 Na2- sodium diatomic anion 2ΣuD∞h
268 Na2+ sodium diatomic cation 2ΣgD∞h
269 NaK Sodium Potassium 1ΣC∞v
270 NaK+ Sodium Potassium diatomic cation 1
271 K2 Potassium diatomic 1ΣgD∞h
272 Cu2 Copper diatomic 1ΣgD∞h
273 LiBe Lithium Beryllium 2ΣC∞v
274 LiMg Lithium magnesium 2ΣC∞v
275 NaBe Sodium Beryllium 2ΣC∞v
276 NaMg Sodium Magnesium 2ΣC∞v
277 Be2 Beryllium diatomic 1ΣgD∞h
278 Be2 Beryllium diatomic 3ΠgD∞h
279 Be2- Beryllium diatomic anion 2ΠuD∞h
280 Be2+ Beryllium diatomic cation 2ΣuD∞h
281 BeMg Beryllium Magnesium 1ΣC∞v
282 Mg2 Magnesium diatomic 1ΣgD∞h
283 Mg2- magnesium diatomic anion 2ΠUD∞h
284 Mg2+ magnesium diatomic cation 2ΣuD∞h
285 Ca2 Calcium diatomic 1ΣGD∞h
286 LiB Lithium boride 3ΠC∞v
287 LiAl Lithium Aluminum   
288 NaAl Sodium aluminum 1ΣC∞v
289 BeB Beryllium monoboride 2ΠC∞v
290 B2 Boron diatomic 3ΣgD∞h
291 B2 Boron diatomic 1ΣgD∞h
292 B2 Boron diatomic 5ΣuD∞h
293 B2- Boron diatomic anion 4ΣgD∞h
294 B2+ Boron diatomic cation 2ΠD∞h
295 BAl Boron Aluminum 3ΣC∞v
296 Al2 Aluminum diatomic 3ΣgD∞h
297 Al2 Aluminum diatomic 1ΣgD∞h
298 Al2 Aluminum diatomic 5ΣuD∞h
299 Al2- aluminum diatomic anion 4ΣgD∞h
300 Al2+ aluminum diatomic cation 2ΣgD∞h
301 BGa Boron Gallium 3ΣC∞v
302 AlGa Aluminum Gallium 3ΣC∞v
303 AlGa Aluminum Gallium 1ΣC∞v
304 Ga2 Gallium diatomic 3Piu 
305 HBBH Diborane(2) 3ΣGD∞h
306 LiBH4 Lithium borohydride 1A1C3v
307 B2H4 Diborane(4) D2d 1A1D2d
308 HBHHBH Diborane(4) C2V 1A1C2v
309 B2H6 Diborane 1AgD2h
310 B2H6+ Diborane cation   
311 Al2H6 dialane 1AGD2h
312 Ga2H6 digallane 1AGD2h
313 LiC Lithium Carbide 4ΣC∞v
314 BeC Beryllium Carbide 3Σ-C∞v
315 BeC Beryllium Carbide   
316 CaC Calcium monocarbide   
317 BC boron monocarbide 4Σ-C∞v
318 BC boron monocarbide 2ΠC∞v
319 BC- boron monocarbide anion 3ΠuC∞v
320 BC- boron monocarbide anion 1Σg+C∞v
321 BC+ boron monocarbide cation 3ΣC∞v
322 BC+ boron monocarbide cation 1ΣC∞v
323 AlC Aluminum carbide 4ΣC∞v
324 BSi Boron silicide 4ΣC∞v
325 BSi Boron silicide 2ΣC∞v
326 C2 Carbon diatomic 1Σg+D∞h
327 C2 Carbon diatomic 3ΠuD∞h
328 C2- carbon diatomic anion 2ΣgD∞h
329 C2+ carbon diatomic cation 4ΣgD∞h
330 C2+ carbon diatomic cation 2ΠD∞h
331 SiC silicon monocarbide 3ΣC∞v
332 SiC silicon monocarbide 1ΣC∞v
333 SiC- silicon monocarbide anion 2ΣgC∞v
334 SiC+ silicon monocarbide cation 2ΠC∞v
335 Si2 Silicon diatomic 3ΣgD∞h
336 Si2 Silicon diatomic 1ΣgD∞h
337 Si2- silcon diatomic anion 2ΣgD∞h
338 Si2+ silcon diatomic cation 2ΠD∞h
339 GeC Germanium monocarbide 1ΣC∞v
340 GeC Germanium monocarbide   
341 SiGe Silicon Germanium   
342 SiGe Silicon Germanium   
343 Ge2 Germanium diatomic 3ΣgD∞h
344 Ge2 Germanium diatomic 1ΣGD∞h
345 C2H Ethynyl radical 2ΣC∞v
346 C2H Ethynyl radical   
347 C2H- Ethynyl anion 1ΣC∞v
348 C2H+ Ethynyl cation 3ΠC∞v
349 C2H+ Ethynyl cation 1A'Cs
350 C2H+ Ethynyl cation 1ΣC∞v
351 ZnCH2 Zinc methylene 3B1C2v
352 ZnCH2 Zinc methylene 1A1C2v
353 ZnCH2 Zinc methylene 1A'Cs
354 C2H2 Acetylene 1ΣgD∞h
355 C2H2+ acetylene cation 2ΠuD∞h
356 C2H2+ acetylene cation   
357 CCH2 vinylidene 1A1C2v
358 CCH2 vinylidene 3B2C2v
359 H2CC- vinylidene anion   
360 HCCH- acetylene anion   
361 HCCH- acetylene anion   
362 Si2H2 disilyne   
363 Si2H2 disilyne   
364 Si2H2 disilyne   
365 Si2H2 disilyne   
366 CH3Li methyl lithium 1A1C3v
367 CuCH3 monomethyl copper 1A1C3v
368 ZnCH3 Zinc monomethyl 2A1C3v
369 CH2BH methyleneborane 1A1C2v
370 C2H3 vinyl 2A'Cs
371 C2H3- vinyl anion 1A'Cs
372 C2H3+ vinyl cation 1A1C2V bridging H
373 C2H3+ vinyl cation 1A1C2V HCCH2
374 C2H4 Ethylene 1AgD2h
375 C2H4 Ethylene   
376 C2H4- Ethylene anion 2B2gD2h
377 C2H4+ Ethylene cation 2B3uD2h
378 C2H4+ Ethylene cation 2B3D2
379 CH3CH methylmethylene 3A"Cs
380 CH2SiH2 silaethylene 1A1C2v
381 Si2H4 Disilene   
382 Si2H4 Disilene   
383 Si2H4 Disilene   
384 CH3BH2 methylborane 1A'Cs
385 C2H5 Ethyl radical 2A'Cs
386 C2H5- Ethyl anion 1A'Cs
387 C2H5+ Ethyl cation 1A1C2v
388 C2H6 Ethane 1A1gD3d
389 C2H6 Ethane 1A1'D3h
390 C2H6+ ethane cation 2BgC2h
391 C2H6+ ethane cation 2A1gD3d
392 CH3SiH3 methyl silane 1A1C3
393 Si2H6 disilane 1EuD3d
394 GeH3CH3 methyl germane 1A1C3v
395 C2H7+ Ethane, protonated 1AC2
396 LiN Lithium Nitride 3ΣC∞v
397 LiN Lithium Nitride 1ΣC∞v
398 LiN+ Lithium Nitride cation 4ΣC∞v
399 LiN+ Lithium Nitride cation 2ΠC∞v
400 LiP Lithium monophosphide   
401 LiP Lithium monophosphide   
402 BeN Beryllium mononitride 4ΣC∞v
403 BeN Beryllium mononitride 2ΠC∞v
404 BeN- Beryllium mononitride anion 1ΣC∞v
405 BeN+ Beryllium mononitride cation 3ΣC∞v
406 BeN+ Beryllium mononitride cation 1ΣC∞v
407 MgN Magnesium Nitride   
408 MgN Magnesium Nitride   
409 BN- boron nitride anion 2ΣC∞v
410 AlN- aluminum mononitride anion 2ΣC∞v
411 AlN+ aluminum mononitride cation 2ΠC∞v
412 BP Boron monophosphide 3ΠC∞v
413 BP Boron monophosphide 1ΣC∞v
414 AlP Aluminum monophosphide 3ΣC∞v
415 AlP Aluminum monophosphide 3ΠC∞v
416 GaN Gallium mononitride 3ΠC∞v
417 GaN Gallium mononitride 1ΣC∞v
418 GaP Gallium monophosphide 3ΣC∞v
419 GaAs Gallium arsenide 3Π 
420 GaAs Gallium arsenide 1Σ 
421 BN boron nitride 3ΠC∞v
422 BN boron nitride 1ΣC∞v
423 BN+ boron nitride cation 2ΠC∞v
424 AlN Aluminum nitride 3ΠiC∞v
425 AlN Aluminum nitride 1ΣC∞v
426 CN Cyano radical 2ΣC∞v
427 CN- cyanide anion 1ΣC∞v
428 CN+ Cyano cation 1ΣC∞v
429 CP Carbon monophosphide 2ΣC∞v
430 CP- carbon monophosphide anion 1ΣC∞v
431 CP+ carbon monophosphide cation 3ΣC∞v
432 CP+ carbon monophosphide cation 1ΣC∞v
433 SiN Silicon nitride 2ΣC∞v
434 SiN- silicon mononitride anion 1ΣC∞v
435 SiN+ silicon mononitride cation 3ΠC∞v
436 SiP Silicon monophosphide 2ΠC∞v
437 SiP- Silicon monophosphide anion 1ΣC∞v
438 SiP+ Silicon monophosphide cation 3ΣC∞v
439 SiP+ Silicon monophosphide cation 1ΣC∞v
440 TiN Titanium mononitride 2ΣC∞v
441 N2 Nitrogen diatomic 1ΣgD∞h
442 N2 Nitrogen diatomic   
443 N2- nitrogen diatomic anion 2ΠgD∞h
444 N2+ diatomic nitrogen cation 2ΣgD∞h
445 PN Phosphorus mononitride 1ΣC∞v
446 PN- phosphorus nitride anion 2ΠC∞v
447 PN+ phosphorus nitride cation 2ΠC∞v
448 P2 Phosphorus diatomic 1ΣgD∞h
449 P2- phosphorus diatomic anion 2ΠgD∞h
450 P2+ phosphorus diatomic cation 2ΠUD∞h
451 AsN Arsenic mononitride 1ΣC∞v
452 AsP Arsenic monophosphide 1ΣC∞v
453 As2 Arsenic diatomic 1ΣgD∞h
454 HNB hydrogen nitrogen boron 2ΣC∞v
455 HNC hydrogen isocyanide 1ΣC∞v
456 HCN Hydrogen cyanide 1ΣC∞v
457 HCN- Hydrogen cyanide anion 2A'Cs
458 HCN+ hydrogen cyanide cation 2ΠC∞v
459 HNC+ hydrogen isocyanide cation   
460 HCP Phosphaethyne 1ΣC∞v
461 HCP+ Phosphaethyne cation   
462 NNH Dinitrogen monohydride 2A'Cs
463 NNH+ Dinitrogen monohydride cation 1ΣC∞v
464 HPO Hydrogen phosphorus oxide 1A'Cs
465 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
466 LiNH2 lithium amide   
467 HBNH Boranimine 1ΣC∞v
468 CNH2 Aminomethylidyne radical 2B2C2v
469 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
470 H2CN Dihydrogen cyanide radical 2B2C2v
471 H2CN+ hydrocyanonium cation 1A1C2v
472 HCNH methyleneazane 2A'CS cis
473 HCNH methyleneazane 2A'CS trans
474 HCNH+ N-protonated HCN 1ΣC∞v
475 H2NN Isodiazene   
476 N2H2 (E)-diazene 1AgC2h
477 N2H2 (Z)-Diazene 1A1C2v
478 N2H2+ trans-diazene cation 2AGC2h
479 CH2NH Methanimine 1A'Cs
480 CH2NH+ Methanimine cation   
481 CHNH2 aminomethylene   
482 CHNH2+ Aminocarbene cation   
483 CH2PH Phosphaethene 1A'Cs
484 BH2NH2 Boranamine   
485 CH2NH2+ methyleneamine cation 1A1C2v
486 N2H4 Hydrazine 1AC2
487 N2H4+ hydrazine cation 2AGC2h
488 P2H4 Diphosphine 1AC2
489 CH3NH2 methyl amine 1A'Cs
490 CH3NH2+ methyl amine cation 2A'Cs
491 CH3PH2 Methyl phosphine 1A'Cs
492 SiH3NH2 Silane, amino   
493 N2H5+ protonated hydrazine 1A'Cs
494 BH3PH3 borane phosphine   
495 BH3NH3 borane ammonia 1A1C3v
496 CH3NH3 methyl ammonium radical 2A1C3v
497 CH3NH3+ protonated methylamine 1A1C3v
498 CH3PH3+ methyl phosphine, protonated 1A1C3v
499 NH3NH3 Ammonia Dimer 1AgC2h
500 N2H7+ ammonia ammonium dimer   
501 LiO lithium oxide 2ΣC∞v
502 LiO- lithium oxide anion 1ΣC∞v
503 LiO- lithium oxide anion 3ΣC∞v
504 LiO+ lithium oxide cation 3ΣC∞v
505 LiO+ lithium oxide cation 1ΣC∞v
506 LiS Lithium monosulfide 2ΠC∞v
507 LiS+ Lithium sulfide cation 3ΣC∞v
508 NaO sodium monoxide 2ΣC∞v
509 NaO- sodium oxide anion 1ΣC∞v
510 NaO+ sodium oxide cation 3ΣC∞v
511 KO Potassium monoxide 2ΣC∞v
512 KO+ Potassium monoxide cation 3ΣC∞v
513 NaS Sodium sulfide 2ΠC∞v
514 CuO Copper Monoxide 2ΠC∞v
515 LiSe Lithium monoselenide   
516 BeO beryllium oxide 1ΣC∞v
517 BeO- Beryllium monoxide anion 2ΣC∞v
518 BeO+ Beryllium monoxide cation 2ΠC∞v
519 BeS beryllium sulfide 1ΣC∞v
520 MgO magnesium oxide 1Σ+C∞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 1ΣC∞v
525 MgS- magnesium sulfide anion 2ΣC∞v
526 MgS+ magnesium sulfide cation 2ΠC∞v
527 CaS Calcium sulfide 1ΣC∞v
528 ZnO zinc monoxide 1ΣC∞v
529 ZnS Zinc sulfide 1Σ+C∞v
530 ZnS Zinc sulfide 3ΠC∞v
531 BeS- Beryllium monosulfide anion 2ΣC∞v
532 BeS+ Beryllium monosulfide cation 2ΠC∞v
533 BO boron monoxide 2ΣC∞v
534 BO- boron monoxide anion 1ΣC∞v
535 AlO Aluminum monoxide 2ΣC∞v
536 AlO- Aluminum monoxide anion 1ΣC∞v
537 AlO+ aluminum monoxide cation 1ΣC∞v
538 BS boron sulfide 2ΣC∞v
539 BS- boron monosulfide anion 1ΣC∞v
540 BS+ boron monosulfide cation 1ΣC∞v
541 AlS Aluminum sulfide 2ΣC∞v
542 AlS- aluminum monosulfide anion 1ΣC∞v
543 AlS+ aluminum monosulfide cation 1ΣC∞v
544 ScO Scandium monoxide 2ΣC∞v
545 GaO Gallium monoxide 2ΣC∞v
546 GaS Gallium monosulfide   
547 BO+ boron monoxide cation 1ΣC∞v
548 CO Carbon monoxide 1ΣC∞v
549 CO Carbon monoxide 3ΠC∞v
550 CO- carbon monoxide anion 2ΠC∞v
551 CO+ carbon monoxide cation 2ΣC∞v
552 CS carbon monosulfide 1ΣC∞v
553 CS- carbon monosulfide anion 2ΠC∞v
554 CS+ carbon monosulfide cation 2ΣC∞v
555 SiO Silicon monoxide 1ΣC∞v
556 SiO- silicon monoxide anion 2ΠC∞v
557 SiO+ silicon monoxide cation 2ΣC∞v
558 SiS silicon monosulfide 1ΣC∞v
559 SiS- silicon monosulfide anion 2ΠC∞v
560 SiS+ silicon monosulfide cation 2ΣC∞v
561 TiO Titanium monoxide 3ΔC∞v
562 CSe Carbon monoselenide 1ΣC∞v
563 CSe- Carbon monoselenide anion 2ΠC∞v
564 CSe+ Carbon monoselenide cation 2ΣC∞v
565 GeO Germanium monoxide 1ΣC∞v
566 GeO+ Germanium monoxide cation 2ΣC∞v
567 GeS Germanium monosulfide 1ΣC∞v
568 SiSe Silicon Monoselenide   
569 SiSe+ Silicon Monoselenide cation   
570 GeSe Germanium monoselenide   
571 NO Nitric oxide 2ΠC∞v
572 NO- nitric oxide anion 3ΣC∞v
573 NO- nitric oxide anion 1ΔC∞v
574 NO+ nitric oxide cation 1ΣC∞v
575 NS Mononitrogen monosulfide 2ΠC∞v
576 NS- nitrogen sulfide anion 3ΣC∞v
577 NS- nitrogen sulfide anion 1ΣC∞v
578 NS+ nitrogen sulfide cation 1ΣC∞v
579 PO Phosphorus monoxide 2ΠC∞v
580 PO- phosphorus monoxide anion 3ΣC∞v
581 PO+ phosphorus monoxide cation 1ΣC∞v
582 PS phosphorus sulfide 2ΣC∞v
583 PS- phosphorus monosulfide anion 3ΣC∞v
584 PS- phosphorus monosulfide anion 1ΣC∞v
585 PS+ phosphorus monosulfide cation 1ΣC∞v
586 VO Vanadium monoxide 4Σ- 
587 AsO Arsenic monoxide 2ΠC∞v
588 NSe Nitrogen monoselenide 2ΠC∞v
589 AsS Arsenic monosulfide 2ΠC∞v
590 PSe Phosphorus monoselenide 2ΠC∞v
591 AsSe Arsenic monoselenide 2ΠC∞v
592 O2 Oxygen diatomic 3ΣgD∞h
593 O2 Oxygen diatomic 1ΔgD∞h
594 O2- oxygen diatomic anion 2ΠD∞h
595 O2-- dioxygen dianion   
596 O2+ diatomic oxygen cation 2ΠgD∞h
597 SO Sulfur monoxide 3ΣC∞v
598 SO Sulfur monoxide 1ΣC∞v
599 SO- sulfur monoxide anion 2ΠC∞v
600 SO+ sulfur monoxide cation 2ΠC∞v
601 S2 Sulfur diatomic 3ΣgD∞h
602 S2 Sulfur diatomic 1ΣD∞h
603 S2- sulfur diatomic anion 2ΠD∞h
604 S2+ sulfur diatomic cation 2ΠD∞h
605 SeO Selenium monoxide 3ΣC∞v
606 SeO Selenium monoxide 1?C∞v
607 SeO- selenium monoxide anion 2ΠC∞v
608 SeO+ selenium monoxide cation 2ΠC∞v
609 SeS Selenium monosulfide 3ΣC∞v
610 SeS- selenium monosulfide anion 2ΠC∞v
611 SeS+ selenium monosulfide cation 2ΠC∞v
612 Se2 Selenium diatomic 3ΣgD∞h
613 Se2 Selenium diatomic 1Σg+D∞h
614 Se2- selenium diatomic anion 2ΠD∞h
615 Se2+ selenium diatomic cation 2ΠgD∞h
616 LiOH lithium hydroxide 1ΣC∞v
617 NaOH sodium hydroxide 1ΣC∞v
618 KOH Potassium hydroxide 1ΣC∞v
619 BeOH beryllium monohydroxide 2A'Cs
620 BeOH beryllium monohydroxide 2ΣC∞v
621 MgOH magnesium hydroxide 2A'Cs
622 CaOH Calcium monohydroxide 2Σ+C∞v
623 HBO Boron hydride oxide 1ΣC∞v
624 HBS hydrogen boron sulfide 1ΣC∞v
625 COH Hydroxymethylidyne   
626 COH+ Carbon Monoxide, protonated 1ΣC∞v
627 HCO Formyl radical 2A'Cs
628 HCO- formyl anion 1A'Cs
629 HCO+ Formyl cation 1ΣC∞v
630 HCS Thioformyl radical 2A'Cs
631 HCS Thioformyl radical 2ΠC∞v
632 HCS- Thioformyl anion 1A'Cs
633 HCS- Thioformyl anion 3A"Cs
634 HCS+ Thioformyl cation 1ΣC∞v
635 HNO Nitrosyl hydride 1A'Cs
636 HNO- Nitrosyl hydride anion 2A"Cs
637 HNO+ Nitrosyl hydride cation 2A'Cs
638 NOH Hydroxyimidogen 3A"Cs
639 NOH+ O-protonated nitric oxide 2A'Cs
640 HNS Sulfur imide 1A'Cs
641 HNS- Sulfur imide anion 2ACs
642 HO2 Hydroperoxy radical 2A"Cs
643 HO2 Hydroperoxy radical 2ΠC∞v
644 HO2- Hydroperoxy anion 1A'Cs
645 HO2+ Hydroperoxy cation 3A"Cs
646 HO2+ Hydroperoxy cation 3ΣC∞v
647 HO2+ Hydroperoxy cation 1A'Cs
648 HSO+ Sulfur Monoxide, S-protonated   
649 SOH Sulfur Hydroxide   
650 SOH+ Sulfur Monoxide, protonated   
651 HS2 Thiosulfeno radical 2A"Cs
652 H2CO Formaldehyde 1A1C2v
653 H2CO- formaldehyde anion 2A'Cs
654 H2CO- formaldehyde anion   
655 H2CO+ formaldehyde cation 2B2C2v
656 HOCH hydroxycarbene 1A'CS trans
657 HOCH hydroxycarbene 1A'CS cis
658 H2CS Thioformaldehyde 1A1C2v
659 H2CS- thioformaldehyde anion   
660 H2CS- thioformaldehyde anion   
661 H2CS+ thioformaldehyde cation 2B2C2v
662 H2CSe Selenoformaldehyde   
663 H2NO nitroxide 2B1C2v
664 H2NO nitroxide 2A'Cs
665 H2O2 Hydrogen peroxide 1AC2
666 H2O2 Hydrogen peroxide 1AgC2h
667 H2O2+ Hydrogen peroxide cation 2BgC2h
668 H2O2+ Hydrogen peroxide cation 2A1C2v
669 H2OO water oxide   
670 HOSH hydrogen thioperoxide   
671 H2S2 Disulfane 1AC2
672 H2S2+ hydrogen disulfide cation 2BgC2h
673 H2Se2 hydrogen diselenide   
674 CH2OH Hydroxymethyl radical 2AC1
675 CH2OH+ hydroxymethyl cation 1A'Cs
676 CH3O Methoxy radical 2A'C1
677 CH3O- methoxy anion 1A1C3v
678 CH3O+ Methoxy cation 3A1C3v
679 CH3S thiomethoxy 2A'C3v
680 H2CSH+ Thioformaldehyde, protonated 1A'Cs
681 NH2OH hydroxylamine 1A'Cs
682 NH2OH+ Hydroxylamine cation   
683 NH3O Ammonia Oxide 1A1C3v
684 H2POH Phosphinous acid 1A1'CS trans
685 H2POH Phosphinous acid 1A1'CS cis
686 H3PO Phosphine oxide 1A1C3v
687 NH2SH Thiohydroxylamine   
688 NH2SH Thiohydroxylamine   
689 NH3S sulfidoazane   
690 H3O2+ hydrogen peroxide, protonated 1A'Cs
691 CH3OH Methyl alcohol 1A'Cs
692 CH3OH- Methyl alcohol anion 2A'Cs
693 CH3OH- Methyl alcohol anion 2A'CS eclipsed
694 CH3OH+ Methyl alcohol cation 2A"Cs
695 CH3SH Methanethiol 1A'Cs
696 CH3SH+ Methanethiol cation 2A"Cs
697 SiH3OH silanol   
698 CH3SeH Methane selenol 1A'Cs
699 NH2OH2+ protonated hydroxylamine   
700 NH3OH+ N-protonated hydroxylamine   
701 H2OH2O water dimer 1A'Cs
702 CH3OH2+ Methanol, protonated 1A'Cs
703 CH3SH2+ protonated methylsulfide 1A'Cs
704 H2ONH3 Water Ammonia Dimer 1A'C1
705 H5O2+ Dihydroxonium ion 1AC2
706 LiF lithium fluoride 1ΣC∞v
707 LiCl lithium chloride 1ΣC∞v
708 LiCl- lithium chloride anion 2ΣC∞v
709 LiCl+ lithium chloride cation 2ΠC∞v
710 NaF sodium fluoride 1ΣC∞v
711 NaF- sodium fluoride anion 2ΣC∞v
712 NaF+ sodium fluoride cation 2ΣC∞v
713 KF Potassium Fluoride 1ΣC∞v
714 NaCl Sodium Chloride 1ΣC∞v
715 NaCl- sodium chloride anion 2ΣC∞v
716 NaCl+ sodium chloride cation 2ΠC∞v
717 KCl Potassium Chloride 1ΣC∞v
718 CuF Copper monofluoride 1ΣC∞v
719 LiBr Lithium Bromide 1ΣC∞v
720 LiBr- lithium bromide anion 2ΣC∞v
721 LiBr+ lithium bromide cation 2ΠC∞v
722 CuCl Copper monochloride 1ΣC∞v
723 NaBr Sodium Bromide 1ΣC∞v
724 NaBr- sodium bromide anion 2ΣC∞v
725 NaBr+ sodium bromide cation 2ΠC∞v
726 KBr Potassium Bromide 1ΣC∞v
727 LiF- lithium fluoride anion 2ΣC∞v
728 LiF+ lithium fluoride cation 2ΠC∞v
729 BeF Beryllium monofluoride 2ΣC∞v
730 BeF- Beryllium monofluoride anion 1ΣC∞v
731 BeF+ Beryllium monofluoride cation 1ΣC∞v
732 BeCl beryllium monochloride 2ΣC∞v
733 MgF Magnesium monofluoride 2ΣC∞v
734 MgF- magnesium fluoride anion 1ΣC∞v
735 MgF+ magnesium fluoride cation 1ΣC∞v
736 CaF Calcium monofluoride 2ΣC∞v
737 MgCl magnesium monochloride 2ΣC∞v
738 MgCl- magnesium monochloride anion 1ΣC∞v
739 MgCl+ magnesium monochloride cation 1ΣC∞v
740 CaCl calcium monochloride 2ΣC∞v
741 TiCl Titanium Monochloride 4ΣC∞v
742 ZnF Zinc monofluoride 2ΣC∞v
743 ZnF- Zinc monofluoride anion 1ΣC∞v
744 ZnF+ Zinc monofluoride cation 1ΣC2v
745 ZnCl Zinc monochloride 2ΣC∞v
746 CaBr Calcium monobromide   
747 BeCl- beryllium monochloride anion 1ΣC∞v
748 BeCl+ beryllium monochloride cation 1ΣC∞v
749 BF Boron monofluoride 1ΣC∞v
750 BF- Boron monofluoride anion 2ΠC∞v
751 BF+ Boron monofluoride cation 2ΣC∞v
752 AlF Aluminum monofluoride 1Σ+C∞v
753 AlF- Aluminum monofluoride anion 2ΠC∞v
754 AlF+ Aluminum monofluoride cation 2ΣC∞v
755 BCl boron monochloride 1ΣC∞v
756 BCl- boron monochloride anion 2ΠC∞v
757 BCl+ boron monochloride cation 2ΣC∞v
758 AlCl Aluminum monochloride 1ΣC∞v
759 AlCl- aluminum monochloride anion 2ΠC∞v
760 AlCl+ aluminum monochloride cation 2ΣC∞v
761 ScF Scandium monofluoride 1ΣC∞v
762 ScF Scandium monofluoride 3ΔC∞v
763 BBr Boron monobromide 1ΣC∞v
764 GaF Gallium monofluoride 1ΣC∞v
765 GaF+ Gallium monofluoride cation 2ΣC∞v
766 AlBr Aluminum monobromide   
767 GaCl Gallium monochloride 1ΣGC∞v
768 GaCl+ Gallium monochloride cation 2ΣC∞v
769 GaBr Gallium monobromide   
770 CF Fluoromethylidyne 2ΠC∞v
771 CF- carbon monofluoride anion 3ΣC∞v
772 CF- carbon monofluoride anion 1ΣC∞v
773 CF+ carbon monofluoride cation 1ΣC∞v
774 CCl carbon monochloride 2ΠC∞v
775 CCl- carbon monochloride anion 3ΣC∞v
776 CCl+ carbon monochloride cation 1ΣC∞v
777 SiF silicon monofluoride 2ΠC∞v
778 SiF- silicon monofluoride anion 3ΣC∞v
779 SiF- silicon monofluoride anion 1ΣC∞v
780 SiF+ silicon monofluoride cation 1ΣC∞v
781 SiCl Clorosilylidyne 2ΠC∞v
782 SiCl- silicon monochloride anion 3ΣC∞v
783 SiCl+ silicon monochloride cation 1ΣC∞v
784 CBr Carbon monobromide 2ΠC∞v
785 GeF Germanium monofluoride 2ΠC∞v
786 GeF+ Germanium monofluoride cation 1ΣC∞v
787 GeCl Germanium monochloride 2ΠC∞v
788 GeCl+ Germanium monochloride cation   
789 SiBr Silicon monobromide 2ΠC∞v
790 SiBr+ Silicon monobromide cation   
791 NF nitrogen fluoride 3ΣC∞v
792 NF nitrogen fluoride 1ΣC∞v
793 NF- nitrogen monofluorine anion 2ΠC∞v
794 NF+ nitrogen monofluoirde cation 2ΠC∞v
795 NCl nitrogen monochloride 3ΣC∞v
796 NCl nitrogen monochloride 1ΣC∞v
797 NCl- nitrogen monochloride anion 2ΠC∞v
798 NCl+ nitrogen monochloride cation 2ΠC∞v
799 PF phosphorus monofluoride 3ΣC∞v
800 PF phosphorus monofluoride 1ΔC∞v
801 PF- phosphorus monofluoride anion 2ΠC∞v
802 PF+ phosphorus monofluoride cation 2ΠC∞v
803 PCl phosphorus chloride 3ΣC∞v
804 PCl phosphorus chloride 1ΣC∞v
805 PCl- phosphorus monochloride anion 2ΠC∞v
806 PCl+ phosphorus monochloride cation 2ΠC∞v
807 AsF Arsenic monofluoride 3ΣC∞v
808 AsF Arsenic monofluoride 1ΔC∞v
809 NBr nitrogen monobromide 3Σ-C∞v
810 AsCl Arsenic monochloride 3ΣC∞v
811 PBr Phosphorus monobromide   
812 FO Oxygen monofluoride 2ΠC∞v
813 FO- flourine oxide anion 1ΣC∞v
814 FO+ fluorine monoxide cation 3ΣC∞v
815 ClO Monochlorine monoxide 2ΠC∞v
816 ClO- chlorine monoxide anion 1ΣC∞v
817 ClO+ chlorine monoxide cation 3ΣC∞v
818 ClO+ chlorine monoxide cation 1ΣC∞v
819 SF Monosulfur monofluoride 2ΠC∞v
820 SF- sulfur monofluoride anion 1ΣC∞v
821 SF+ sulfur monofluoride cation 3ΣC∞v
822 SF+ sulfur monofluoride cation 1ΣC∞v
823 SCl sulfur monochloride 2ΠC∞v
824 SCl- sulfur monochloride anion 1ΣC∞v
825 SCl+ sulfur monochloride cation 3ΣgC∞v
826 SCl+ sulfur monochloride cation 1ΣC∞v
827 BrO Bromine monoxide 2ΠC∞v
828 BrO- Bromine monoxide anion 1ΣC∞v
829 BrO+ Bromine monoxide cation   
830 SeF Selenium monofluoride 2ΠC∞v
831 SBr Sulfur monobromide radical   
832 SBr+ Sulfur monobromide cation   
833 SeCl Selenium monochloride 2ΠC∞v
834 SeBr Selenium monobromide   
835 BrCl Bromine monochloride 1ΣC∞v
836 F2 Fluorine diatomic 1ΣgD∞h
837 F2- flourine diatomic anion 2ΣuD∞h
838 F2+ flourine diatomic cation 2ΠgD∞h
839 ClF Chlorine monofluoride 1Σ+C∞v
840 ClF- clorine monofluoride anion 2ΣC∞v
841 ClF+ clorine monofluoride cation 2ΠC∞v
842 Cl2 Chlorine diatomic 1ΣgD∞h
843 Cl2- chlorine diatomic anion 2ΣuD∞h
844 Cl2+ chlorine diatomic cation 2ΠgD∞h
845 BrF Bromine monofluoride 1ΣC∞v
846 BrF- bromine fluoride anion 2ΣC∞v
847 BrF+ bromine fluoride cation 2ΠC∞v
848 BrCl- bromine chloride anion 2ΣC∞v
849 BrCl+ bromine chloride cation 2ΠC∞v
850 Br2 Bromine diatomic 1ΣgD∞h
851 Br2- bromine diatomic anion 2ΣuD∞h
852 Br2+ bromine diatomic cation 2ΠgD∞h
853 HCF Fluoromethylene 1A'Cs
854 HCF Fluoromethylene 3A"Cs
855 HCCl Chloromethylene 1A'Cs
856 HCCl Chloromethylene 3A"Cs
857 HCCl Chloromethylene 3ΣC∞v
858 HSiF fluorosilylene   
859 HSiCl Chlorosilylene   
860 HSiBr monobromosilylene   
861 CHBr bromomethylene 1A'Cs
862 CHBr bromomethylene 3A"Cs
863 HOF Hypofluorous acid 1A'Cs
864 DOCl Hypochlorous acid-d 1A'Cs
865 HOCl hypochlorous acid 1A'Cs
866 HOCl+ hypochlorous acid cation   
867 HOBr Hypobromous acid 1A'Cs
868 HOBr+ Hypobromous acid cation 2A"Cs
869 F2H+ Fluorine, protonated 1A'Cs
870 FHF Hydrogen difluoride 2ΠD∞h
871 FHF- Hydrogen difluoride anion 1ΣgD∞h
872 ClFH+ Chlorine fluoride, F-protonated   
873 FClH+ Chlorine fluoride, Cl-protonated   
874 Cl2H+ Chlorine, protonated 1A'Cs
875 CH2Br bromomethyl radical 2A'Cs
876 CH2Br bromomethyl radical   
877 CH2F fluoromethyl radical 2ACs
878 CH2F+ fluoromethyl cation   
879 CH2Cl+ chloromethyl cation   
880 CH2Cl chloromethyl radical 2A'Cs
881 CH2Cl chloromethyl radical 2B1C2v
882 NH2F monofluoroamine 1A'Cs
883 NH2Cl chloramine 1A'Cs
884 H2F2 Hydrogen fluoride dimer 1AgCs
885 CH3F+ methyl fluoride cation   
886 CD3F methylfluoride-d3 1A1C3v
887 CH3F Methyl fluoride 1A1C3v
888 CD3Cl methyl chloride d3 1A1C3v
889 CH3Cl Methyl chloride 1A1C3v
890 CH3Cl+ Methyl chloride cation   
891 CH3Cl+ Methyl chloride cation   
892 CH3Cl+ Methyl chloride cation   
893 SiH3F monofluorosilane 1A1C3v
894 SiH3Cl chlorosilane 1A1C1
895 CH3Br methyl bromide 1A1C3v
896 GeH3F monofluorogermane   
897 GeH3Cl monochlorogermane   
898 SiH3Br bromosilane 1A1C3v
899 NH3Cl+ protonated monochloroammonia   
900 CH3ClH+ methyl chloride, protonated   
901 NH4Cl Ammonium chloride   
902 LiNe+ Lithium Neon cation   
903 Ne2 Neon diatomic 1ΣgD∞h
904 Ne2+ Neon diatomic cation 2ΣuD∞h
905 Ar2 Argon diatomic 1SgD∞h
906 Ar2+ Argon diatomic cation 2ΣuD∞h
907 Li3 Lithium trimer 2B2C2v
908 Li3+ Lithium trimer cation 1A1'D3h
909 C3 carbon trimer 1ΣgD∞h
910 C3 carbon trimer 1A1C2v
911 C3+ carbon trimer cation 2ΣuD∞h
912 C3+ carbon trimer cation 2B2C2v
913 SiC2 Silicon dicarbide   
914 C3H3 cyclopropenyl radical 2E"D3h
915 C3H3 cyclopropenyl radical 2A'Cs
916 C3H3 Propargyl radical 2B1Cs
917 C3H3- Propargyl anion 1A'Cs
918 C3H3+ cyclopropenyl cation 1A1D3h
919 C3H3+ Propargyl cation 1A1C2v
920 C3H4 cyclopropene 1A1C2v
921 CH2CCH2 allene 1A1D2d
922 CH3CCH propyne 1A'C3v
923 C3H5 Allyl radical 2A2C2v
924 C3H5 Allyl radical 2A"Cs
925 C3H5+ Allyl cation 1A1C2v
926 CH3CHCH 1-propenyl radical 2A'Cs
927 Zn(CH3)2 dimethyl zinc 1A1'D3h
928 C3H6 Cyclopropane 1A1'D3h
929 CH2CHCH3 Propene 1A'Cs
930 C3H7 n-Propyl radical 2A"C1
931 C3H7+ cyclopropane, protonated   
932 CH3CHCH3 Isopropyl radical 2AC2
933 CH3CHCH3+ Isopropyl cation 1AC2
934 C3H8 Propane 1A1C2v
935 SiH2(CH3)2 dimethylsilane 1A1C2v
936 Si3H8 trisilane   
937 LiCN lithium cyanide 1ΣC*V LiCN
938 LiCN lithium cyanide 1A'Cs
939 LiCN lithium cyanide 1ΣC*V LiNC
940 NaCN Sodium Cyanide 1ΣC∞v
941 NaCN Sodium Cyanide 1ACs
942 NaCN Sodium Cyanide 1ΣC∞v
943 KCN Potassium cyanide 1ΣC∞v
944 KCN Potassium cyanide 1ΣC∞v
945 KCN Potassium cyanide 1A'Cs
946 CuCN Copper cyanide 1ΣC∞v
947 CuCN Copper cyanide 3ΠCs
948 ZnCN Zinc monocyanide 2ΣC∞v
949 ZnCN Zinc monocyanide 2A'Cs
950 ZnNC Zinc isocyanide 2ΣC∞v
951 AlCN Aluminum monocyanide   
952 AlNC Aluminum isocyanide   
953 CN2 3H-Diazirin-3-ylidene 1A1C2v
954 CNN Diazocarbene   
955 NCN Cyanoimidogen 3ΣgD∞h
956 NCN Cyanoimidogen 1ΣgD∞h
957 N3 azide radical 2ΠgD∞h
958 N3- azide anion 1ΣGD∞h
959 N3+ azide cation 3ΣgD∞h
960 N3+ azide cation 3ΣC∞v
961 HCCN cyanomethylene 3A"Cs
962 HCCN cyanomethylene 3ΣC∞v
963 HN3 hydrogen azide 1A'Cs
964 HN3+ Hydrazoic acid cation   
965 HNCNH diiminomethane 1AC2
966 CH2N2 diazirine 1A1C2v
967 CH2NN diazomethane 1A1C2v
968 NH2CN cyanamide 1A'Cs
969 NH2CN cyanamide 1A1C2v
970 HNNNH+ 1,2-Triazadienium   
971 NH2NN+ hydrazoic acid, protonated   
972 CH3CN Acetonitrile 1A1C3v
973 CH3CN- acetonitrile anion 2EC3v
974 CH3CN- acetonitrile anion 2A'Cs
975 CH3CN+ Acetonitrile cation 2EC3v
976 CH3NC methyl isocyanide 1A1C3v
977 CHNCH2 2H-Azirine   
978 CHNHCH 1H-Azirine   
979 H2CCNH Ethenimine   
980 H2CNCH methyleneaminomethylene   
981 HCCNH2 Ethynamine   
982 HCNCH2+ 2H-Azirine cation   
983 HNCNH2+ diiminomethane, protonated 1A'Cs
984 NCNH3+ Cyanamide, protonated 1A1C3v
985 NH2CNH+ cyanamide, cn protonated   
986 NH3CN+ cyanamide, amine protonated   
987 CH2CHNH vinylazine 2A"CS cis
988 CH2CHNH vinylazine 2A"CS trans
989 CH3CHN methylmethaniminyl radical 2A'Cs
990 NHCHNH2 aminomethanimine 1AC1
991 C2H5N Aziridine 1A'C1
992 CH2CHNH2 aminoethene 1AC1
993 CH2NCH3 N-methylmethanimine 1A'Cs
994 CH3CHNH ethanimine 1A'CS NH up
995 CH3CHNH ethanimine 1A'CS NH down
996 C2H5NH+ Protonated Aziridine 1A1C2v
997 C2H6N+ aziridine, protonated 1A1C2v
998 NH2CH2NH2 diaminomethane 1A1C2v
999 CH3CH2NH2 Ethylamine 1A'Cs
1000 CH3CH2NH2 Ethylamine   
1001 CH3NHCH3 Dimethylamine 1A'Cs
1002 CH3PHCH3 dimethylphosphine 1A'Cs
1003 NH2CH2NH3+ diaminoethane, protonated   
1004 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1005 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1006 Li2O dilithium oxide 1ΣgD∞h
1007 Li2O+ dilithium oxide cation 2ΠD∞h
1008 Li2S dilithium sulfide 1ΣGD∞h
1009 Li2S dilithium sulfide 1A1C2v
1010 Na2O disodium monoxide 1ΣgLinear
1011 Na2O disodium monoxide 1A1C2v
1012 Na2S Sodium sulfide   
1013 Na2S Sodium sulfide   
1014 LiO2 Lithium dioxide   
1015 NaO2 Sodium superoxide   
1016 CCO Dicarbon monoxide 3ΣC∞v
1017 CCO Dicarbon monoxide 1ΠC∞v
1018 CNO- fulminate 1ΣC∞v
1019 NCO isocyanato radical 2ΠC∞v
1020 NCO- cyanate 1ΣC∞v
1021 SCN thiocyanato radical 2ΠC∞v
1022 SCN- thiocyanide anion 1ΣC∞v
1023 BO2 Boron dioxide 2A'D∞h
1024 BO2- Boron dioxide anion 1ΣgD∞h
1025 BO2+ Boron dioxide cation 3ΣgD∞h
1026 BO2+ Boron dioxide cation 1ΠgD∞h
1027 N2O Nitrous oxide 1ΣC∞v
1028 N2O- Nitrous oxide anion 2A'Cs
1029 N2O+ Nitrous oxide cation 2ΠC∞v
1030 NNS Nitrogen sulfide 1ΣC∞v
1031 PPO Phosphorus oxide phosphide 1ΣC∞v
1032 CO2 Carbon dioxide 1ΣgD∞h
1033 CO2- Carbon dioxide anion 2A1C2v
1034 CO2- Carbon dioxide anion 2ΠuD∞h
1035 CO2+ Carbon dioxide cation 2ΠgD∞h
1036 CO2+ Carbon dioxide cation 2ΠC∞v
1037 OCS Carbonyl sulfide 1ΣC∞v
1038 OCS+ Carbonyl sulfide cation 2ΠC∞v
1039 SiO2 silicon dioxide 1ΣgD∞h
1040 CS2 Carbon disulfide 1ΣgD∞h
1041 CS2- Carbon disulfide anion 2A1C2v
1042 CS2+ Carbon disulfide cation 2ΠD∞h
1043 TiO2 Titanium dioxide 1A1C2v
1044 SiS2 Silicon disulfide 1ΣGD∞h
1045 GeO2 Germanium dioxide 1ΣgD∞h
1046 OCSe Carbonyl selenide 1ΣC∞v
1047 SCSe Carbon sulfide selenide   
1048 GeS2 Germanium disulfide 1ΣGD∞h
1049 CSe2 Carbon diselenide 1A1D∞h
1050 NO2 Nitrogen dioxide 2A1C2v
1051 NO2- Nitrogen dioxide anion 1A1C2v
1052 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1053 NSO sulfinyl amidogen   
1054 PO2 Phosphorus dioxide 2A1C2v
1055 PO2- Phosphorus dioxide anion 1A1C2v
1056 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1057 SNO Nitrogen oxide sulfide   
1058 AsO2 Aresenic dioxide 2A1C2v
1059 O3 Ozone 1A1Cs
1060 O3- Ozone anion 2B1C2v
1061 O3- Ozone anion  Cs
1062 O3+ Ozone cation 2A1C2v
1063 SO2 Sulfur dioxide 1A1C2v
1064 SO2- Sulfur dioxide anion 2B1C2v
1065 SO2+ Sulfur dioxide cation 2A1C2v
1066 SSO Disulfur monoxide 1A'Cs
1067 S3 Sulfur trimer 1A1C2v
1068 S3 Sulfur trimer   
1069 S3- Sulfur trimer anion 2B1C2v
1070 S3+ Sulfur trimer cation 2B2C2v
1071 SeO2 Selenium dioxide 1A1C2v
1072 SeO2+ Selenium dioxide cation 2A1C2v
1073 HCCO ketenyl radical 2ΠC∞v
1074 HCCO ketenyl radical 2A"Cs
1075 HCNO fulminic acid 1ΣC∞v
1076 HCNO fulminic acid 1A'Cs
1077 HNCO Isocyanic acid 1A'Cs
1078 HOCN cyanic acid 1A'Cs
1079 HNCS Isothiocyanic acid   
1080 HNCS Isothiocyanic acid   
1081 HSCN thiocyanic acid 1A'Cs
1082 HCO2- formate anion 1A1C2v
1083 HNNO nitrosoazane   
1084 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1085 HNNO+ Nitrous oxide, N-protonated 1ΣC∞v
1086 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1087 HCOO formate neutral radical 2A'Cs
1088 HOCO Hydrocarboxyl radical 1A'cis
1089 HOCO Hydrocarboxyl radical 1A'trans
1090 HOCO+ Hydrocarboxyl cation 1A'Cs
1091 HNO2 Nitrous acid 1A'Cs
1092 HNO2+ nitrous acid cation 2A'Cs
1093 O3H+ protonated ozone 1A'Cs
1094 O3H+ protonated ozone   
1095 SO2H+ protonated sulfur dioxide 1A'Cs
1096 C2H2O Oxirene 1A1C2v
1097 CH2CO Ketene 1A1C2v
1098 CH2CO+ Ketene cation 2B1C2v
1099 HCCOH ethynol 1A'Cs
1100 CH2CS Thioketene   
1101 Be(OH)2 Beryllium hydroxide   
1102 Be(OH)2 Beryllium hydroxide   
1103 Be(OH)2 Beryllium hydroxide   
1104 Mg(OH)2 Magnesium dihydroxide 1AgC2h
1105 Mg(OH)2 Magnesium dihydroxide 1AC2
1106 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1107 NH2NO Nitrosamide 1AC1
1108 CH2O2 Dioxirane 1A1C2v
1109 H2COO Dioxymethyl radical 2A'Cs
1110 H2COO+ dioxymethyl cation 2A'Cs
1111 HCOOH Formic acid 1A'Cs
1112 HCOOH Formic acid   
1113 H2O3 Hydrogen trioxide 1AC2
1114 HSSSH trisulfane 1AC2
1115 HSSSH trisulfane 1A'Cs
1116 NaOCH3 Sodium methoxide 1A1C3v
1117 CH2BOH hydroxy(methylene)borane 1A'Cs
1118 BH3CO Borane carbonyl 1A1C3v
1119 CH3BO Borane, methyloxo- 1A1C3v
1120 CH2CHO Vinyloxy radical 2A"Cs
1121 CH2COH+ ketene, protonated   
1122 CH3CO Acetyl radical 2A'Cs
1123 CH3CO- Acetyl anion 1A'Cs
1124 CH3CO+ acetyl cation 1A1C3v
1125 CH2NOH formaldoxime 1A'Cs
1126 CH3NO nitrosomethane 1A'Cs
1127 CHONH2 formamide 1A'Planar
1128 CNOH3 1,2-oxaziridine 1AC1
1129 HOCHNH hydroxymethylimine 1A'CS H all up
1130 CHSNH2 thioformamide   
1131 NHCHSH Methanimidothioic acid   
1132 CH2OOH CH2OOH radical 2AC1
1133 CH3OO methylperoxy radical 2A"Cs
1134 CH3OO- methylperoxy anion 1A'Cs
1135 CH3OO+ methylperoxy cation 1A'Cs
1136 C2H4O Ethylene oxide 1A1C2v
1137 C2H4O+ ethylene oxide cation   
1138 CH2CHOH ethenol 1A'Cs
1139 CH3CHO Acetaldehyde 1A'Cs
1140 CH3CHO+ acetaldehyde cation   
1141 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1142 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1143 C2H4S Thiirane 1A1C2v
1144 CH2CHSH Ethenethiol   
1145 CH3CHS Thioacetaldehyde 1A'C1
1146 H2CONH2+ protonated formamide 1A'Cs
1147 NH2CHOH+ Formamide, O-protonated   
1148 CH2(OH)2 methanediol 1AC2
1149 CH3OOH Methyl peroxide 1AC1
1150 CH3SSH Hydrogen methyl disulfide   
1151 HSCH2SH Methanedithiol   
1152 H2OH2CO water formaldehyde dimer 1AC1
1153 C2H4OH+ ethylene oxide, protonated 1A'Cs
1154 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1155 CH3CH2O Ethoxy radical 2A'Cs
1156 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1157 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1158 CH3OCH2 methoxymethyl radical 2AC1
1159 NH2CH2OH aminomethanol   
1160 CH3CH2OH Ethanol 1A'Cs
1161 CH3OCH3 Dimethyl ether 1A1C2v
1162 CH3CH2SH ethanethiol 1A'Cs
1163 CH3CH2SH ethanethiol 1AC1
1164 CH3SCH3 Dimethyl sulfide 1A1C2v
1165 CH3SCH3+ dimethyl sulfide cation   
1166 CH3SeCH3 dimethylselenide 1A1C2v
1167 CH3OHH2O methanol water dimer 1A'C1
1168 CuF2 Copper difluoride 2ΠgD∞h
1169 CuF2 Copper difluoride   
1170 ZnF2 Zinc difluoride 1ΣGD∞h
1171 CNF iso cyanogen fluoride 1ΣC∞v
1172 FCN Cyanogen fluoride 1ΣC∞v
1173 ClCN chlorocyanogen 1ΣC∞v
1174 BrCN Cyanogen bromide 1ΣC∞v
1175 FBO Boron monofluoride monoxide   
1176 BeF2 Beryllium fluoride 1ΣgD∞h
1177 MgF2 Magnesium fluoride 1ΣgD∞h
1178 BeCl2 Beryllium chloride 1ΣgD∞h
1179 MgCl2 Magnesium dichloride 1ΣgC2v
1180 CaCl2 Calcium Chloride 1ΣgD∞h
1181 ZnCl2 Zinc dichloride 1ΣGD∞h
1182 BeBr2 Beryllium bromide   
1183 CaBr2 Calcium dibromide   
1184 CaF2 Calcium difluoride 1ΣgC2v
1185 FCO Carbonyl fluoride 2A'Cs
1186 FCO+ Carbonyl fluoride cation 1ΣC∞v
1187 ClCO carbonyl monochloride 2A'Cs
1188 ClCO carbonyl monochloride 2ΣC∞v
1189 BF2 Boron difluoride radical 2A1C2v
1190 FNO Nitrosyl fluoride 1A'Cs
1191 ClNO Nitrosyl chloride 1A'Cs
1192 FNS Thionitrosyl fluoride 1A'Cs
1193 FSN Thiazyl fluoride 1A'Cs
1194 OPCl Phosphorus oxychloride   
1195 BrNO Nitrosyl bromide 1A'Cs
1196 CF2 Difluoromethylene 1A1D∞h
1197 CF2 Difluoromethylene 3B1C2v
1198 CF2+ Difluoromethylene cation 2A1C2v
1199 CFCl chlorofluoromethylene 1A'Cs
1200 SiF2 Silicon difluoride 1A1C2v
1201 SiF2 Silicon difluoride 3B1C2v
1202 SiF2+ Silicon difluoride cation 2A1C2v
1203 CCl2 dichloromethylene 1A1C2v
1204 CCl2- dichloromethylene anion 2B1C2v
1205 CCl2+ dichloromethylene cation 2A1C2v
1206 SiCl2 Dichlorosilylene 1A1C2v
1207 GeF2 Germanium difluoride 1A1C2v
1208 GeCl2 Germanium dichloride 1A1C2v
1209 CBr2 dibromomethylene 1A1C2v
1210 CBr2 dibromomethylene 3B1C2v
1211 FOO Dioxygen monofluoride radical 2A"Cs
1212 FOO+ Fluorine dioxide cation   
1213 ClOO chloroperoxy radical 2A"Cs
1214 ClOO+ chloroperoxy cation 1A'Cs
1215 OClO Chlorine dioxide 2B1D∞h
1216 OClO- Chlorine dioxide anion 1A'Cs
1217 OClO+ Chlorine dioxide cation 1A1C2v
1218 ClSO Sulfur chloride oxide 2A"Cs
1219 ClS2 Sulfur chloride 2A"Cs
1220 BrOO Bromine dioxide   
1221 OBrO Bromine dioxide radical 2B1C2v
1222 NF2 Difluoroamino radical 2B1C2v
1223 NF2+ Difluoroamino cation 1A1C2v
1224 PF2 Phosphorus difluoride   
1225 PF2+ Phosphorus difluoride cation   
1226 FClO chlorosyl fluoride 1A'Cs
1227 F2O Difluorine monoxide 1A1C2v
1228 ClOF Chlorine hypofluorite 1A'Cs
1229 SF2 sulfur difluoride 1A1C2v
1230 SF2- sulfur difluoride anion 2A'Cs
1231 SF2- sulfur difluoride anion 2ΠD∞h
1232 SF2+ sulfur difluoride cation 2B1C2v
1233 Cl2O Dichlorine monoxide 1A1C2v
1234 SCl2 Sulfur dichloride 1A1C2v
1235 SeF2 Selenium difluoride   
1236 BrOCl Bromine hypochlorite 1A'Cs
1237 SeCl2 Selenium Dichloride   
1238 SBr2 Sulfur dibromide   
1239 SeBr2 Selenium dibromide   
1240 BrOBr Bromine oxide 1A1C2v
1241 F3- trifluoride anion 1ΣgD∞h
1242 F3- trifluoride anion 1ΣC∞v
1243 Cl3- trichloride anion 1ΣgD∞h
1244 Br3- tribromide anion   
1245 SFCl Sulfur chloride fluoride   
1246 HCCF Fluoroacetylene 1ΣC∞v
1247 HCCF+ fluoroacetylene cation 2ΠC∞v
1248 HCCCl Chloroacetylene 1ΣC∞v
1249 HCCBr bromoacetylene 1ΣC∞v
1250 HFCO formyl fluoride 1A'Cs
1251 HFCO+ formyl fluoride cation 2A'Cs
1252 COHCl Formyl chloride 1A'Cs
1253 COHBr Formyl bromide 1A'Cs
1254 BHF2 Difluoroborane 1A1C2v
1255 BHCl2 Borane, dichloro- 1A1C2v
1256 CHCl2 dichloromethyl radical 2B1C2v
1257 CHCl2 dichloromethyl radical 2A'Cs
1258 CHF2 difluoromethyl radical 2ACs
1259 CHF2+ difluoromethyl cation   
1260 CHFCl Chlorofluoromethyl radical   
1261 CHFCl+ Chlorofluoromethyl cation   
1262 CHCl2+ dichloromethyl cation   
1263 CHBr2 dibromomethyl radical   
1264 HOClO Chlorous acid 1AC1
1265 HOClO Chlorous acid 1A'Cs
1266 NHF2 difluoramine   
1267 NHCl2 dichloroamine   
1268 CH2F2 Methane, difluoro- 1A1C2v
1269 CH2FCl fluorochloromethane 1A'Cs
1270 SiH2F2 difluorosilane   
1271 CH2Cl2 Methylene chloride 1A1C2v
1272 CH2BrF Methane, bromofluoro- 1A'Cs
1273 CH2BrCl Methane, bromochloro- 1A'Cs
1274 CH2Br2 dibromomethane 1A1C2v
1275 SiH2Cl2 dichlorosilane 1A1C2v
1276 CH3MgBr Methyl Magnesium Bromide   
1277 CH2CHF Ethene, fluoro- 1A'Cs
1278 CH2CHF+ fluoroethene cation 2A"Cs
1279 C2H3Cl Ethene, chloro- 1A'Cs
1280 C2H3Br vinyl bromide 1A'Cs
1281 CH2FOH fluoromethanol   
1282 CH3OCl methyl hypochlorite 1A'Cs
1283 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1284 CHClCH3 1-chloroethyl radical 2AC1
1285 C2H5F fluoroethane 1A'Cs
1286 CH3CH2Cl Ethyl chloride 1A'Cs
1287 C2H5Br Ethyl bromide 1A'Cs
1288 KrF2 Krypton difluoride 1ΣGD∞h
1289 B4H10 Tetraborane(10) 1A1C2v
1290 C4 Carbon tetramer 3ΣgD∞h
1291 C4 Carbon tetramer   
1292 C4+ Carbon tetramer cation 2ΠgD∞h
1293 C4H2 Diacetylene 1ΣgD∞h
1294 C4H2+ diacetlyene cation 2ΠgD∞h
1295 C2H3CCH 1-Buten-3-yne 1A'C1
1296 C4H4 cyclobutadiene 1AgD2h
1297 C4H4 cyclobutadiene 1A1gD4h
1298 C4H4 Tetrahedrane   
1299 H2CCCCH2 Butatriene 1AgD2h
1300 C4H6 1-Methylcyclopropene 1AC1
1301 C4H6 Cyclobutene 1A1C2v
1302 C4H6 Methylenecyclopropane 1A1C2v
1303 CH2CCHCH3 1,2-Butadiene 1A'C1
1304 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1305 CH2CHCHCH2 1,3-Butadiene 1AC2
1306 CH3CCCH3 2-Butyne 1A1'D3h
1307 CHCCH2CH3 1-Butyne 1A'Cs
1308 CH3CHCHCH2 methylallyl radical 2A"Cs
1309 C4H8 methylcyclopropane 1A'Cs
1310 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1311 CH2CHCH2CH3 1-Butene 1AC1
1312 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1313 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1314 B(CH3)3 trimethylborane   
1315 Al(CH3)3 trimethyl aluminum 1A'C3h
1316 C(CH3)3 Tert-butyl radical 2A"C3v
1317 CH2CH(CH3)2 Isobutyl radical 2A'C1
1318 CH3CH(CH3)CH3 Isobutane 1A1C3v
1319 CH3CH2CH2CH3 Butane 1AgAnti
1320 CH3CH2CH2CH3 Butane 1AGauche
1321 SiH(CH3)3 trimethylsilane 1A1C3v
1322 Li3N trilithium nitride 1A'D3h
1323 C2N2 Cyanogen 1ΣgD∞h
1324 C2N2+ Cyanogen cation 2ΠgD∞h
1325 P4 Phosphorus tetramer 1A1Td
1326 As4 Arsenic tetramer 1A1Td
1327 HCCCN Cyanoacetylene 1ΣC∞v
1328 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1329 H2CNCN cyanamide, methylene   
1330 HNCCNH Ethenediimine   
1331 C3H3N acrylonitrile 1A'Cs
1332 C3H3N+ acrylonitrile cation 2A"Cs
1333 CH3N3 methyl azide 1A'Cs
1334 NH2CH2CN Aminoacetonitrile 1A'Cs
1335 CH3NHN2+ methyl azide, protonated 1AC1
1336 C2H5CN ethyl cyanide 1A'Cs
1337 CH5N3 Guanidine 1AC1
1338 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1339 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1340 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1AC2
1341 H2NCHCHNH2 diaminoethylene   
1342 CH6N3+ guanidinium 1A1'D3h
1343 C3H7N Cyclopropylamine 1A'C1
1344 CH7N3 triaminomethane   
1345 C3H7N Azetidine   
1346 C4H8 cyclobutane 1A1D2d
1347 C2H8N2 Ethylenediamine 1AgC2h
1348 CH3NHNHCH3 dimethyl hydrazine 1AC2
1349 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1350 N(CH3)3 Trimethylamine 1A1C3v
1351 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1352 P(CH3)3 trimethylphosphine 1A1C3v
1353 N(SiH3)3 trisilylamine   
1354 (CH3)3NH+ protonated trimethyl amine   
1355 C3H7NH3+ n-propylamine, protonated 1A'Cs
1356 K2O2 dipotassium dioxide   
1357 C3O Tricarbon monoxide 1ΣC∞v
1358 C3O Tricarbon monoxide 3A'Cs
1359 B2O2 Diboron dioxide 1ΣgD∞h
1360 ONNO NO dimer 1Agtrans C2H
1361 ONNO NO dimer 1A1cis C2V
1362 ONNO NO dimer 1AC2
1363 S2N2 Disulfur dinitride 1AGD2h
1364 CO3 Carbon trioxide 1A1C2v
1365 CO3-- carbonate 1A1'D3h
1366 CS3-- Carbonotrithioate   
1367 NO3 Nitrogen trioxide 2A1'all bonds equal
1368 NO3- nitrate anion 1A1'D3h
1369 NO3+ nitrogen trioxide cation 1A1C2v
1370 SO3 Sulfur trioxide 1A1'D3h
1371 SO3- Sulfur trioxide anion 2A1pyramidal
1372 SO3-- Sulfate dianion   
1373 SO3+ Sulfur trioxide cation 2A2'D3h
1374 SeO3 selenium trioxide 1A1'D3h
1375 SeO3 selenium trioxide 1A1C2v
1376 S4 Sulfur tetramer   
1377 S4 Sulfur tetramer   
1378 S4 Sulfur tetramer   
1379 HCO3- bicarbonate anion 1A'Cs
1380 HNO3 Nitric acid 1A'Cs
1381 HSO3 Hydroxysulfonyl radical 2AC1
1382 NH2NO2 nitramide 1A1C2v
1383 NH2NO2 nitramide 1A'Cs
1384 C3H2O Propadienal   
1385 C3H2O Propadienal   
1386 HCCCHO 2-propynal   
1387 C2H2O2 Ethanedial 1AgC2h
1388 C2H2O2+ Ethanedial cation 2AGC2h
1389 H2CO3 Carbonic acid 1A1C2v
1390 H2CS3 thiocarbonic acid   
1391 H2NO3+ Nitric Acid, Protonated 1A1C2v
1392 H2SO3 Sulfurous acid 1A'Cs
1393 H2SO3 Sulfurous acid 1A'Cs
1394 C2H3NO Nitrosoethylene   
1395 CH3NCO methylisocyante   
1396 HOCH2CN cyanomethanol   
1397 HOCH2CN cyanomethanol   
1398 CH3COO- acetate anion 1A'eclipsed
1399 CH3NO2 Methane, nitro- 1A'Cs
1400 CH3NO2 Methane, nitro-   
1401 CH3ONO Methyl nitrite 1A'C1
1402 NH2COOH Carbamic acid 1A'Cs
1403 NH2COOH Carbamic acid 1AC1
1404 H3BO3 Boric acid 1A'C3h
1405 H3AlO3 Aluminum hydroxide   
1406 H3CO3+ carbonic acid, protonated 1A'C3h
1407 C3H4O 2-Propyn-1-ol 1A'Cs
1408 C3H4O allenol 1A'Cs
1409 C3H4O Cyclopropanone 1A1C2v
1410 C3H4O Methylketene 1A'Cs
1411 CH2CHCHO Acrolein 1A'Cs
1412 CH2CHCHO Acrolein   
1413 NH2CONH2 Urea 1AC2
1414 NH2CONH2+ Urea cation 2A2C2
1415 NH2CSNH2 Thiourea 1AC2
1416 C2H4O2 1,3-dioxetane 1AgD2h
1417 CH3COOH Acetic acid 1A'Cs
1418 CH3OCHO methyl formate 1A'Cs
1419 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1420 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1421 NH3COOH+ protonated Carbamic acid 1A'Cs
1422 H2OHCOOH Water formic acid dimer 1 1AC1
1423 H2OHCOOH Water formic acid dimer 2 1AC1
1424 HCOOHH2O Formic acid water dimer 1AC1
1425 HOCH2OOH hydroxy methyl peroxide 1AC1
1426 CH3COCH2 Acetonyl radical 2A"Cs
1427 CH2C(OH)NH2 1-amino vinyl alchohol   
1428 CH3C(OH)=NH Ethaninidic acid   
1429 CH3CHNOH Acetaldoxime 1A'CS trans
1430 CH3CONH2 Acetamide 1A'C1
1431 HCONHCH3 N-methylformamide 1A'CS cis
1432 CH3CSNH2 Ethanethioamide   
1433 CH5N2O+ urea, N-protonated 1A'Cs
1434 H2NCOHNH2+ urea, protonated 1A'Cs
1435 C2H5OO ethylperoxy radical 2A'Cs
1436 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1437 C3H5OH Cyclopropanol 1AC1
1438 C3H6O 2-Propen-1-ol 1AC1
1439 C3H6O 2-Propen-1-ol 1A'Cs
1440 C3H6O Acetone enol 1A'Cs
1441 C3H6O Oxetane 1A1C2v
1442 C3H6O Oxetane 1A'Cs
1443 CH3CH2CHO Propanal 1A'Cs
1444 CH3COCH3 Acetone 1A1C2v
1445 CH3COCH3 Acetone 1AC2
1446 CH3COCH3 Acetone 3A"Cs
1447 CH3COCH3- acetone anion 2A'Cs
1448 C3H6S Thietane 1A'Cs
1449 C3H6S Thiirane, methyl- 1AC1
1450 CH3CSCH3 Thioacetone 1A1C2v
1451 CH3OOCH3 dimethylperoxide 1AgC2h
1452 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1453 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1454 CH3SSCH3 Disulfide, dimethyl 1AC2
1455 CH3COHCH3+ acetone, protonated   
1456 HOCH2CH2NH2 monoethanolamine 1A'Cs
1457 HOCH2CH2NH2 monoethanolamine 1AC1 OH out
1458 C3H7OH 1-Propanol 1A'Cs
1459 C3H7OH 1-Propanol   
1460 CH3CHOHCH3 Isopropyl alcohol 1AC1
1461 CH3OC2H5 Ethane, methoxy- 1A'Cs
1462 H2OCH3OCH3 water dimethylether dimer 1AC1
1463 Li2F2 Lithium fluoride dimer   
1464 Na2F2 Sodium Fluoride Dimer   
1465 Na2Cl2 Disodium dichloride 1AgC2h
1466 C2F2 difluoroacetylene 1ΣgD∞h
1467 C2Cl2 dichloroacetylene 1ΣgC2h
1468 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1469 FNO2 Nitryl fluoride 1A1C2v
1470 FONO Nitrosyl hypofluorite 1A'CS cis
1471 ClNO2 Nitryl chloride 1A1C2v
1472 ClONO chlorine nitrite 1A'CS cis
1473 BrONO Bromine nitrite 1A'CS trans
1474 BrONO Bromine nitrite 1A'CS cis
1475 N2F2 (Z)-Difluorodiazene 1A1C2v
1476 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1477 CF2O Carbonic difluoride 1A1C2v
1478 CF2O+ Carbonic difluoride cation   
1479 COFCl Carbonic chloride fluoride 1A'Cs
1480 CCl2O Phosgene 1A1C2v
1481 Cl2CS Thiophosgene 1A1C2v
1482 COBr2 Carbonic dibromide 1A1C2v
1483 BF3 Borane, trifluoro- 1A'D3h
1484 BF3- Borane, trifluoro- anion 2A1D3h
1485 BF3- Borane, trifluoro- anion 2A1C3v
1486 BF3+ boron trifluoride cation 2A2'D3h
1487 BF3+ boron trifluoride cation   
1488 AlF3 Aluminum trifluoride 1A1'D3h
1489 BClF2 Chlorodifluoroborane   
1490 AlF2Cl Aluminum chloride difluoride 1A1C2v
1491 ScF3 Scandium trifluoride 1A1'D3h
1492 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1493 BCl3 Borane, trichloro- 1A1'D3h
1494 BCl3+ Boron Trichloride cation   
1495 GaF3 Gallium trifluoride 1A1'D3h
1496 AlCl3 Aluminum trichloride 1A1'D3h
1497 GaCl3 Gallium trichloride 1A1'D3h
1498 BBr3 Boron tribromide 1A1'D3h
1499 ClO3- chlorate anion 1A1C3v
1500 CF3 Trifluoromethyl radical 2A1C3v
1501 CF3- Trifluoromethyl anion 1A1C3v
1502 CF3+ Trifluoromethyl cation 1A1'D3h
1503 CF2Cl difluorochloromethyl radical   
1504 SiF3 Silicon trifluoride radical 2A1C3v
1505 SiF3+ Silicon trifluoride cation 1A1'D3h
1506 CFCl2 dichlorofluoromethyl radical   
1507 CCl3 Trichloromethyl radical 2A1C3
1508 CCl3- Trichloromethyl anion 1A1C3v
1509 CCl3+ Trichloromethyl cation 1A1'D3h
1510 SiCl3 trichlorosilyl radical 2A1C3v
1511 SiCl3+ trichlorosilyl cation 1A1'D3h
1512 CBr3 tribromomethyl radical   
1513 FOOF Perfluoroperoxide 1AC2
1514 ClO2F Chloryl fluoride 1A'Cs
1515 F2SO Thionyl Fluoride 1A'Cs
1516 ClOOCl Dichlorine dioxide 1AC2
1517 FSSF Difluorodisulfane 1AC2
1518 S2F2 Thio-thionyl fluoride 1A'Cs
1519 SOCl2 thionyl chloride 1A'Cs
1520 SSCl2 Thiothionyl chloride   
1521 SeOCl2 selenium oxychloride 1A'Cs
1522 NF3 Nitrogen trifluoride 1A1C3v
1523 NF3- Nitrogen trifluoride anion 2A1C3v
1524 NF3+ Nitrogen trifluoride cation 2A1C3v
1525 PF3 Phosphorus trifluoride 1A1C3v
1526 NCl3 nitrogen trichloride 1A1C3v
1527 AsF3 Arsenic trifluoride 1A1C3v
1528 PCl3 Phosphorus trichloride 1A1C3v
1529 AsCl3 Arsenous trichloride 1A1C3v
1530 NBr3 Nitrogen Tribromide 1A1C3v
1531 PBr3 Phosphorus tribromide 1A1C3v
1532 ClSSCl Disulfur dichloride 1AC2
1533 SF3 Sulfur trifluoride 2A'Cs
1534 ClF3 Chlorine trifluoride 1A1'D3h
1535 ClF3 Chlorine trifluoride 1A1C2v
1536 BrF3 Bromine trifluoride 1A1C2v
1537 HClO3 Chloric Acid 1A'Cs
1538 HClO3 Chloric Acid 1AC1
1539 CHF3 Methane, trifluoro- 1A1C3v
1540 CHF2Cl difluorochloromethane 1A'Cs
1541 SiHF3 trifluorosilane   
1542 CHFCl2 fluorodichloromethane 1A'Cs
1543 CDCl3 trichloromethane-d 1A1C3v
1544 CHCl3 Chloroform 1A1C3v
1545 CHBrF2 Methane, bromodifluoro- 1A'Cs
1546 SiHCl3 Trichlorosilane 1A1C3v
1547 CHFClBr fluorochlorobromomethane 1AC1
1548 CHBrCl2 Methane, bromodichloro- 1A'Cs
1549 CHBr2F dibromofluoromethane   
1550 CHClBr2 Methane, dibromochloro- 1A'Cs
1551 CHBr3 bromoform 1A1C3v
1552 NF3H+ protonated nitrogen trifluoride 1A1C3v
1553 AsF3H+ Arsenic trifluoride, protonated   
1554 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1555 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1556 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1557 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1558 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1559 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1560 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1561 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1562 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1563 C2H2Br2 1,1-dibromoethene   
1564 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1565 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1566 CH3COF Acetyl fluoride 1A'NULL
1567 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1568 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1569 CH3COCl Acetyl Chloride 1A'Cs
1570 C2H4F2 1,2-difluoroethane 1AgC2H anti
1571 C2H4F2 1,2-difluoroethane 1AC2 gauche
1572 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1573 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1574 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1575 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1576 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1577 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1578 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1579 CH2BrCH2Cl 1-bromo-2-chloroethane   
1580 CH2BrCH2Cl 1-bromo-2-chloroethane   
1581 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1582 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1583 CH2CHCH2F Allyl Fluoride   
1584 CH2CHCH2F Allyl Fluoride   
1585 CH3CHCHF trans-1-Fluoro-1-propene   
1586 C3H5Cl 1-Propene, 3-chloro- 1AC1
1587 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1588 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1589 CH2FCH2OH 2-fluoroethanol   
1590 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1591 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1592 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1593 CH2FCH2CH3 1-Fluoropropane   
1594 CH3CHFCH3 2-Fluoropropane 1A'Cs
1595 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1596 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1597 CH3CH2CH2Br n-propyl bromide 1A'Cs
1598 CH3CHBrCH3 i-propyl bromide 1A'Cs
1599 C3H9O+ trimethyl oxonium cation   
1600 B5H9 pentaborane9   
1601 C5H4 pentatetraene   
1602 C5H5- cylopentadienyl anion 1A1'D5h
1603 C5H6 Propellane 1A1D3h
1604 C5H7 1,3-pentadienyl radical 2B1C2v
1605 C5H7 cyclopentenyl radical 2A2C2v
1606 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1607 C5H8 1,2-Pentadiene 1A'C1
1608 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1609 C5H8 1,3-Pentadiene, (E)- 1A'C1
1610 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1611 C5H8 1,4-Pentadiene 1AC2
1612 C5H8 2,3-Pentadiene 1AC1
1613 C5H8 Bicyclo[1.1.1]pentane   
1614 C5H8 Cyclobutane, methylene- 1A'Cs
1615 C5H8 Ethenylcyclopropane 1A'Cs
1616 C5H10 1-Butene, 2-methyl- 1AC1
1617 C5H10 Cyclopentane 1AC1
1618 CH2CHCH2CH2CH3 1-pentene 1AC1
1619 C5H12 Pentane 1A1C2v
1620 C5H12 Propane, 2,2-dimethyl- 1A1Td
1621 Si(CH3)4 tetramethylsilane 1A1Td
1622 N2O3 Dinitrogen trioxide 1A'Cs
1623 C3H2N2 Malononitrile 1A1Cs
1624 CH2N4 1H-Tetrazole 1A'Cs
1625 C3H3N2 imidazolyl radical 2B1C2v
1626 C3H3N2- imidizolyl anion 1A1C2v
1627 C4H4N pyrrolide radical 2A2C2v
1628 C4H4N- pyrrolide anion 1A1C2v
1629 C3H4N2 1H-Imidazole 1A'Cs
1630 C3H4N2 1H-Pyrazole 1A'Cs
1631 C3H4N2 2H-Imidazole 1A1C2v
1632 C3H4N2 4H-Imidazole 1A'Cs
1633 C4H5N 2H-pyrrole 1A'Cs
1634 C4H5N 3H-pyrrole 1A'Cs
1635 C4H5N Pyrrole 1A1C2v
1636 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1637 C4H6N+ pyrrole, beta-protonated 1A'Cs
1638 C4H6N+ pyrrole, protonated 1A1C2v
1639 CH3CH2CH2CN Butanenitrile 1A'Cs
1640 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1641 C5H8 Spiropentane 1A1D2d
1642 C(CH3)3NH2 2-Propanamine, 2-methyl- 1AC1
1643 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1644 NC4H12+ tetramethyl ammonium cation 1A1Td
1645 C3O2 Carbon suboxide 1ΣGD∞h
1646 C3O2+ Carbon suboxide cation 2ΠUD∞h
1647 B2O3 diboron trioxide   
1648 B2O3 diboron trioxide   
1649 MgCO3 Magnesium Carbonate 1A1C2v
1650 BeCO3 Beryllium Carbonate 1A1C2v
1651 CaCO3 Calcium Carbonate 1A1C2v
1652 ONONO Nitrosyl nitrite 1A1C2v
1653 PO4--- phosphate 1A1Td
1654 SO4-- sulfate 1A1Td
1655 HOONO2 peroxy nitric acid 1AC1
1656 HSO4- bisulfate anion 1A'Cs
1657 C2H2N2S 1,3,4-Thiadiazole   
1658 C3H2O2 Propiolic acid 1A'Cs
1659 CHOCOOH oxo acetic acid 1A'Cs
1660 CHOOCHO diformyl ether   
1661 CHOOCHO diformyl ether   
1662 H2SO4 Sulfuric acid 1AC1
1663 H2SeO4 Selenic acid 1AC2
1664 C3H3NO Isoxazole 1A'Cs
1665 C3H3NO Oxazole 1A'Cs
1666 C3H3NS Thiazole   
1667 CH3C(O)OO acetyl peroxy radical 1A'Cs
1668 CH3NO3 Methyl nitrate 1A'Cs
1669 H3PO4 Phosphoric Acid 1AC3
1670 C4H4O Furan 1A1C2
1671 C4H4O+ Furan cation 1A1C2
1672 CH3COCCH 3-butyn-2-one 1A'Cs
1673 C4H4S Thiophene 1A1C2v
1674 C4H4Se selenophene   
1675 C3H4O2 Methyl glyoxal 1A'Cs
1676 C3H4O2 propanedial 1AC1
1677 C3H4O2 propenalol 1A'Cs
1678 HOCHCCHOH allenediol 1AC2
1679 C2H4O3 1,2,3-trioxolane 1A'Cs
1680 C2H4O3 trioxolane124 1AC2
1681 HOCH2COOH Hydroxyacetic acid 1ACs
1682 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1683 CH3OCH2CN Methoxyacetonitrile 1AC1
1684 H2NCH2COOH Glycine 1A'Cs
1685 CH3SO2NH2 methanesulfonamide 1A'Cs
1686 C4H6O cis-2-butenal 1ACs
1687 C4H6O Cyclobutanone 1A1C2v
1688 CH2CHOCHCH2 Vinyl ether 1A1C2v
1689 CH2CHOCHCH2 Vinyl ether 1AC1
1690 CHOCHCHCH3 2-Butenal 1A'Cs
1691 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1692 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1693 CH2CHSCHCH2 Divinyl sulfide   
1694 C3H6O2 1,3-Dioxolane 1AC2
1695 CH3CH2COOH Propanoic Acid 1A'Cs
1696 CH3COOCH3 methyl acetate 1A'Cs
1697 HCOOC2H5 Ethyl formate 1A'Cs
1698 C2H6O2S Dimethyl sulfone 1A1C2v
1699 CH3SSSCH3 dimethyl trisulfide 1AC2
1700 C3H7NO dimethylformamide 1A'Cs
1701 C3H7NO Propanamide 1A'C1
1702 C4H8O Cyclobutanol 1A'C1
1703 C4H8O Furan, tetrahydro- 1AC2
1704 C4H8O Furan, tetrahydro-   
1705 CH3COCH2CH3 2-Butanone 1A'Cs
1706 C4H8S Thiophene, tetrahydro- 1AC1
1707 C3H8O2 Methane, dimethoxy- 1A1C2v
1708 C3H8S2 1,3-Propanedithiol 1A1C1
1709 C4H10O 1-Butanol 1A'Cs
1710 C4H10O 1-Butanol 1AC1
1711 C4H10O 1-Propanol, 2-methyl- 1AC1
1712 C4H10O Ethanol, 1,1-dimethyl- 1A'Cs
1713 C4H10O Ethoxy ethane 1A1C2v
1714 C4H10O Methyl propyl ether 1AC1
1715 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1716 C2H5SC2H5 Diethyl sulfide 1A1C2v
1717 C4H9SH 1-Butanethiol   
1718 FNO3 Fluorine nitrate 1A'Cs
1719 ClONO2 Chlorine nitrate 1A'Cs
1720 BrONO2 Bromine nitrate 1A'Cs
1721 TiCl4 Titanium tetrachloride 1A1Td
1722 ClO4- perchlorate anion 1A1Td
1723 BF4- tetrafluoroboron anion 1A1Td
1724 ClFO3 Perchloryl fluoride 1A1Cs
1725 SO2F2 Sulfuryl fluoride 1A1C2v
1726 SO2Cl2 Sulfuryl chloride 1A1C2v
1727 F3NO Nitrogen trifluoride oxide 1A1C3v
1728 F3PO Phosphoryl fluoride 1A1C3v
1729 Cl3PO Phosphoryl chloride 1A1C3v
1730 CF4 Carbon tetrafluoride 1A1Td
1731 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1732 SiF4 Silicon tetrafluoride 1A1Td
1733 CF2Cl2 difluorodichloromethane 1A1C2v
1734 TiF4 Titanium tetrafluoride 1A1Td
1735 CFCl3 Trichloromonofluoromethane 1A1C3v
1736 CF3Br Bromotrifluoromethane 1A1C3v
1737 GeF4 Germanium tetrafluoride 1A1Td
1738 CCl4 Carbon tetrachloride 1A1Td
1739 CCl4+ Carbon tetrachloride cation 2T1Td
1740 CCl4+ Carbon tetrachloride cation 2B1C2v
1741 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1742 SiCl4 Silane, tetrachloro- 1A1Td
1743 CBrCl2F bromodichlorofluoromethane   
1744 CBrCl3 Methane, bromotrichloro- 1A1C3v
1745 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1746 GeCl4 Germanium Tetrachloride 1A1Td
1747 CBr2ClF dibromochlorofluoromethane   
1748 CBr2Cl2 dibromodichloromethane 1A1C2v
1749 CFBr3 fluorotribromomethane 1A1C3v
1750 CBr3Cl tribromochloromethane 1A1C3v
1751 CBr4 Carbon tetrabromide 1A1Td
1752 SiBr4 Silicon tetrabromide 1A1Td
1753 GeBr4 Germanium tetrabromide   
1754 ClOF3 Chlorine trifluoride oxide 1A'Cs
1755 SF4 Sulfur tetrafluoride 1A1C2v
1756 SeF4 Selenium tetrafluoride   
1757 SCl4 Sulfur tetrachloride   
1758 C2HF3 Trifluoroethylene 1A'Cs
1759 C2HF3+ Trifluoroethylene cation 2A"Cs
1760 CHClCCl2 Trichloroethylene 1A'Cs
1761 CHBrCF2 1-Bromo-2,2-difluoroethylene 1A'Cs
1762 HClO4 perchloric acid 1ACs
1763 HSO3F Fluorosulfonic acid 1AC1
1764 CF3OH trifluoromethanol 1A'Cs
1765 CH2ClCCCl 1,3-dichloropropyne   
1766 CHClCCHCl 1,3-dichloroallene   
1767 CHCl2CCH 3,3-dichloropropyne   
1768 CHCl2CHO dichloroacetaldehyde 1AC1
1769 CHCl2CHO dichloroacetaldehyde   
1770 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1771 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1772 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1773 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1774 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1775 CH3CFCl2 1,1-Dichloro-1-fluoroethane 1A'Cs
1776 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1777 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1778 SiCl3CH3 methyltrichlorosilane 1A1C3v
1779 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1780 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1781 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1782 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1783 CH2FCH2CH2F 1,3-difluoropropane   
1784 CH2FCH2CH2F 1,3-difluoropropane   
1785 CH2FCH2CH2F 1,3-difluoropropane   
1786 CH2ClCH2CH2Cl 1,3-dichloropropane   
1787 CH2ClCH2CH2Cl 1,3-dichloropropane   
1788 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1789 SiCl2(CH3)2 dichlorodimethylsilane 1A1C2v
1790 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1791 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1792 C4H9F 1-fluorobutane   
1793 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1794 C2H2N2O Furazan   
1795 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1796 NH3BF3 Amminetrifluoroboron 1A1C3v
1797 C6H2 hexatriyne 1ΣgD∞h
1798 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1799 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1800 C6H4 Benzyne 1A1C2v
1801 C6H5 phenyl 2A1C2v
1802 C6H5- phenyl anion 1A1C2v
1803 C6H6 Prismane   
1804 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1805 C6H6 2,4-Hexadiyne 1A1'D3h
1806 C6H6 Benzene 1A1gD6h
1807 C6H6 Benzvalene 1A1C2v
1808 C6H6 Dewar Benzene   
1809 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1810 C6H6 Trimethylenecycopropane 1A'D3h
1811 C6H6+ Benzene cation 2B1gD2h
1812 C6H7+ benzene, protonated 1A1C2v
1813 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1814 C6H8 1,3-Cyclohexadiene 1AC2
1815 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1816 C6H10 1,5-Hexadiene 1AgC2
1817 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1818 C6H10 3-Hexyne 1AC2
1819 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1820 C6H12 (1R,2R)-1,2-dimethylcyclobutane 1ACs
1821 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1AgC2h
1822 C6H12 (E)-hex-3-ene 1AGCi
1823 C6H12 (Z)-hex-3-ene 1AC2
1824 C6H12 2,3-dimethylbut-1-ene 1A'C2
1825 C6H12 2,3-dimethyl-but-2-ene 1AC1
1826 C6H12 3-methylenepentane 1AC1
1827 C6H12 cis-1,2-dimethylcyclobutane 1A'Cs
1828 C6H12 cis-1,3-dimethylcyclobutane 1A1C2v
1829 C6H12 Cyclohexane 1A1gChair
1830 C6H12 Cyclohexane 1Atwist boat
1831 C6H12 hex-1-ene 1A'Cs
1832 C6H14 Butane, 2,2-dimethyl- 1A'C1
1833 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1834 C6H14 Pentane, 2-methyl- 1AC1
1835 C6H14 Pentane, 3-methyl- 1A'Cs
1836 C4N2 2-Butynedinitrile 1ΣgD∞h
1837 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1838 C4H2N2 Fumaronitrile 1AgC2h
1839 C2H2N4 sym-tetrazine 1AgD2h
1840 C3H3N3 1,3,5-Triazine 1A1'D3h
1841 C4H4N2 Pyrazine 1AgD2h
1842 C4H4N2 Pyridazine 1A1C2v
1843 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1844 C5H5N E-2,4-pentadienenitrile   
1845 C5H5N Pyridine 1A1C2v
1846 B3N3H6 borazine 1A1'D3h
1847 C6H6 Fulvene 1A1C2v
1848 C5H6N+ Pyridinium 1A1C2v
1849 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1850 Li2CO3 Lithium Carbonate 1A1C2v
1851 Na2CO3 Sodium Carbonate 1A1C2v
1852 C2O4-- oxalate anion 1AgD2h
1853 MgSO4 Magnesium Sulfate 1A1C2v
1854 N2O4 Dinitrogen tetroxide 1AgD2d
1855 C3H2O3 vinylene carbonate   
1856 C2H2O4 Oxalic Acid 1AgC2h
1857 C4H4O2 2(5H)-Furanone   
1858 C2H4N2O2 Oxalamide 1AgC2h
1859 C2H4N2S2 Ethanedithioamide 1AGC2h
1860 C2H4N2S2 Ethanedithioamide 1AC2
1861 C2H4CO3 Ethylene carbonate 1A1C2v
1862 C2H4CO3 Ethylene carbonate 1AC2
1863 C2H4O4 Formic acid dimer 1AGC2h
1864 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1865 C5H6O 2H-Pyran   
1866 C5H6O 3-Methylfuran 1A'Cs
1867 C5H6O Pentadienal   
1868 C4H6O2 γ–Butyrolactone 1AC1
1869 C4H6O2 2,3-Butanedione 1AgC2h
1870 CH6N4S Carbonothioic dihydrazide 1AC2
1871 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1872 C3H6O3 1,3,5-Trioxane 1A1C1
1873 C3H6S3 1,3,5-Trithiane 1A1C3v
1874 C4H7NO Ethoxyacetonitrile 1A'Cs
1875 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
1876 C3H7ONO Propyl nitrite 1A'Cs
1877 C3H7ONO Propyl nitrite 1AC1
1878 C5H8O Cyclopentanone 1AC2
1879 C5H8O Methyl cyclopropyl ketone 1A'Cs
1880 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1881 C4H8O2 1,3-Dioxane 1A'Cs
1882 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1883 C4H8O2 Ethyl acetate 1A'Cs
1884 C4H8O2 Ethyl acetate 1A'Cs
1885 C5H10O 2-methylbutyraldehyde 1AC1
1886 C5H10O 2-Pentanone 1A'Cs
1887 C5H10O 3-Pentanone 1A1C2v
1888 C5H12O 3-Pentanol 1AC1
1889 C5H12O Propane, 1-ethoxy- 1A'Cs
1890 C4F2 difluorobutadiyne   
1891 ClCOClCO Oxalyl chloride 1AGC2h
1892 CF3CN Acetonitrile, trifluoro- 1A1C3v
1893 CF3CN+ Acetonitrile, trifluoro- cation 2A'Cs
1894 B2F4 Diboron tetrafluoride 1AGD2h
1895 B2Cl4 Diboron tetrachloride 1A1D2
1896 C2F4 Tetrafluoroethylene 1AgD2h
1897 C2F4+ Tetrafluoroethylene cation 2B3uD2h
1898 C2ClF3 Ethene, chlorotrifluoro-   
1899 CF2CCl2 difluorodichloroethylene 1A1C2v
1900 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1901 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1902 C2Cl4 Tetrachloroethylene 1AgD2h
1903 C2Br4 tetrabromoethene   
1904 CF3OF Trifluoromethylhypofluorite 1A'Cs
1905 SiF5- silicon pentafluoride anion   
1906 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1907 PF5 Phosphorus pentafluoride 1A1'D3h
1908 AsF5 Arsenic pentafluoride 1A1'D3h
1909 PCl5 Phosphorus pentachloride 1A1'C4v
1910 SF5 Sulfur pentafluoride 2A1C4v
1911 SF5+ pentafluoro sulfur cation 1A1'D3h
1912 BrF5 bromine pentafluoride 1A1C4v
1913 ClF5 chlorinepentafluoride 1A1C4v
1914 CF3CHO trifluoroacetaldehyde 1A'Cs
1915 CCl3CHO trichloroacetaldehyde 1A'Cs
1916 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1917 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1918 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1919 CHF2CHF2 1,1,2,2-tetrafluoroethane   
1920 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1921 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1922 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1923 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1924 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1925 CF3COOH trifluoroacetic acid 1A'Cs
1926 C4H3ClO Furan, 2-chloro 1A'Cs
1927 C4H3ClO Furan,3-chloro 1A'Cs
1928 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- 1AC2
1929 C4H8O2 Butanoic acid 1AC1
1930 C7H7 cycloheptatrienyl radical 2A2C2v
1931 C7H7+ cycloheptatrienyl cation 1A1'D7h
1932 C7H8 cycloheptatriene   
1933 C7H8 Norbornadiene 1A1C2v
1934 C7H8 Quadricyclane   
1935 C7H14 cycloheptane 1AC2
1936 C7H16 2-methylhexane 1AC1
1937 C7H16 3-methylhexane 1AC1
1938 C7H16 heptane 1A1C2v
1939 CH(CN)3 tricyanomethane   
1940 HN=C=C(CN)2 Dicyanoketenimine   
1941 C6H7N 2-Methylpyridine 1A'Cs
1942 C6H15N triethylamine 1AC3
1943 N2O5 Dinitrogen pentoxide 1A'Cs
1944 C4H2O3 Maleic Anhydride 1A1C2v
1945 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1946 C5H4O2 furfural 1A'OCCO cis
1947 C5H4O2 furfural 1A'OCCO trans
1948 C6H5O phenoxy radical 2B1C2v
1949 C6H6O 2,5-Cyclohexadienone 1A1C2v
1950 C6H5SH Benzenethiol   
1951 HO2CCHNH2CH2OH Serine 1AC1
1952 C5H8O2 Acetylacetone 1AC2
1953 C7H10 Norbornene   
1954 C6H10O cyclohexanone 1A'Cs
1955 C6H12O hexanal 1A'Cs
1956 C6H12O Oxepane   
1957 C3H7OC3H7 di-n-propyl ether 1A1C2v
1958 C3H7OC3H7 di-n-propyl ether 1AC2
1959 F2CCCF2 tetrafluoroallene   
1960 CF3COO- trifluoro acetate anion 1A'Cs
1961 CF3COF trifluoroacetyl fluoride 1A'Cs
1962 CF3COCl trifluoroacetyl chloride 1A'Cs
1963 PF6 Hexafluorophosphate neutral 2B2C2v
1964 PF6- Hexafluorophosphate ion 1A1GOh
1965 SF6 Sulfur Hexafluoride 1A1GOh
1966 SeF6 Selenium hexafluoride 1A1GOh
1967 SF5Cl sulfur chloropentafluoride 1A1C4v
1968 CF3CHF2 pentafluoroethane 1A'Cs
1969 CF3CHFCl 1,1,1,2-tetrafluorochloroethane 1AC1
1970 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane 1A'Cs
1971 C8H6 Calicene 1A1C2v
1972 C8H8 cubane 1A1GOh
1973 C8H8 cyclooctatetraene 1A1D2d
1974 C6H5CH2CH3 Ethylbenzene 1A'Cs
1975 CH3C6H4CH3 paraxylene 1AgC2h
1976 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1977 C8H16 cyclooctane 1A1D4d
1978 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1979 C8H18 Octane 1AGC2h
1980 C6H5CN phenyl cyanide 1A1C2v
1981 C6H12N2 Triethylenediamine 1A1'D3h
1982 C4O4-- squarate dianion   
1983 S4N4 Tetrasulfur tetranitride   
1984 S8 Octasulfur 1A1D4d
1985 C6H4O2 parabenzoquinone 1AgD2h
1986 C6H5CHO benzaldehyde 1A'Cs
1987 C5H9NO2 Proline 1AC1
1988 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1989 C4F4 tetrafluorcyclobutadiene 1AGC2h
1990 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1991 CF3CF2Cl pentafluorochloroethane 1A'Cs
1992 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1993 CF3CFCl2 1,1-Dichlorotetrafluoroethane 1A'Cs
1994 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
1995 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane   
1996 C2F6 hexafluoroethane 1A1gD3d
1997 C2Cl6 hexachloroethane 1A1gD3d
1998 C6H4F2 metadifluorobenzene 1A1C2v
1999 C6H4F2 1,4-difluorobenzene 1AgD2h
2000 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2001 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2002 C6H4Cl2 1,4-dichlorobenzene   
2003 C6H5NO nitrosobenzene 1A'Cs
2004 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2005 C9H20 Nonane 1A1C2v
2006 C(CN)4 tetracyanomethane 1A1Td
2007 C3H3N3O3 cyanuric acid 1A1'D3h
2008 CH3COC6H5 acetophenone 1AC1
2009 CH3COC6H5 acetophenone 1A'Cs
2010 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2011 C3F6 hexafluoropropene   
2012 C6H3F3 Benzene trifluoride 123 1A1C2v
2013 C8H18O 1-Octanol   
2014 C10H10 bullvalene   
2015 C6N4 Tetracyanoethylene 1AGD2h
2016 C6N4- tetracyanoethylene anion 2B2GD2h
2017 C4F6 perfluorobutadiene 1AgC2h
2018 C4F6 perfluorobutadiene 1AC2
2019 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2020 C3F8 perfluoropropane 1A1C2v
2021 Fe(CO)5 Iron pentacarbonyl 1A1C4v
2022 Fe(CO)5 Iron pentacarbonyl 1A1'D3h
2023 Fe(C5H5)2 ferrocene 1A1'D5h
2024 B12H12-- Dodecahydrododecaborate(2-)   
2025 B12H12-- Dodecahydrododecaborate(2-)   
2026 C12H8 biphenylene 1AgD2h
2027 C12H10 biphenyl 1AD2
2028 C12H10 Heptalene 1AC2
2029 C6H12O6 Inositol 1A1GD3d
2030 C6F6 hexafluorobenzene 1A1GD6h
2031 C13H10 Fluorene   
2032 C14H14 Bibenzyl 1AC2
2033 C12H10N2 azobenzene 1AGC2h
2034 C6H5COC6H5 benzophenone 1A1C2v
2035 C6H5COC6H5 benzophenone 1AC2
2036 C18H12 Tetracene   
2037 C19H16 Triphenylmethane 1AC3
2038 C24H12 Coronene 1A1GD6h
2039 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 anion h-  
5 H+ Hydrogen atom cation h+  
6 He- Helium atom anion he-  
7 Li- Lithium atom anion li-  
8 Na- Sodium atom anion na-  
9 K- Potassium atom anion k-  
10 K+ Potassium atom cation k+  
11 Cu Copper atom cu  
12 Cu- Copper atom anion cu-  
13 Cu+ Copper atom cation cu+  
14 Be- Beryllium atom anion be-  
15 Mg- Magnesium atom anion mg-  
16 Ca Calcium atom ca  
17 Ca- Calcium atom anion ca-  
18 Ca+ Calcium atom cation ca+  
19 Zn Zinc atom zn  
20 Zn- Zinc atom anion zn-  
21 Zn+ Zinc atom cation zn+  
22 CaH+ Calcium monohydride cation cah+  
23 B- Boron atom anion b-  
24 Sc Scandium atom sc  
25 Sc+ Scandium cation sc+  
26 C- Carbon atom anion c-  
27 Ti Titanium atom ti  
28 Ti- Titanium atom anion ti-  
29 Ti+ Titanium atom cation ti+  
30 Sn Tin atom sn  
31 Sn+ Tin cation sn+  
32 CH4- Methane anion ch4-  
33 SnH4 Stannane snh4  
34 N- Nitrogen atom anion n-  
35 P- Phosphorus atom anion p-  
36 P+ Phosphorus atom cation p+  
37 V Vanadium atom v  
38 Sb Antimony atom sb  
39 SbH Antimony monohydride sbh  
40 SbH3 Stibine sbh3  
41 O- Oxygen atom anion o-  
42 S- Sulfur atom anion s-  
43 S+ Sulfur atom cation s+  
44 Cr Chromium atom cr  
45 Te Tellurium atom te  
46 Te+ Tellurium atom cation te+  
47 TeH Telluryl radical teh  
48 H2Te Hydrogen Telluride h2te  
49 F- Fluorine atom anion f-  
50 Cl- Chlorine atom anion cl-  
51 Mn Manganese atom mn  
52 I Iodine atom iodine  
53 I- Iodine atom anion iodine-  
54 I+ Iodine atom cation iodine+  
55 HI Hydrogen iodide hi  
56 HI+ Hydrogen iodide cation hi+  
57 H2I+ Iodonium h2i+  
58 Ne- Neon atom anion ne-  
59 Ar- Argon atom anion ar-  
60 Ar+ Argon atom cation ar+  
61 Fe Iron atom fe  
62 Xe Xenon atom xe  
63 XeH+ Xenon, protonated xeh+  
64 Co Cobalt atom cobalt  
65 Ni Nickel atom ni  
66 SbN Antimony nitride sbn  
67 TeO Tellurium monoxide teo  
68 Te2 Tellurium diatomic te2  
69 LiI Lithium Iodide lii  
70 NaI Sodium Iodide nai  
71 KI Potassium Iodide ki  
72 AlI Aluminum monoiodide ali  
73 SbF Antimony monofluoride sbf  
74 SbCl Antimony monochloride sbcl  
75 IO Iodine monoxide io  
76 IF Iodine monofluoride if  
77 ICl Iodine monochloride icl  
78 IBr Iodine monobromide ibr  
79 I2 Iodine diatomic i2  
80 I2+ Iodine diatomic cation i2+  
81 HOI Hypoiodous acid hoi  
82 CH3I methyl iodide ch3i  
83 SiH3I Silyl Iodide sih3i  
84 HCNN diazomethyl radical hcnn  
85 NH2BHNH2 diaminoborane nh2bhnh2  
86 SCTe Carbon sulfide Telluride scte  
87 TeO2 Tellurium Dioxide teo2  
88 CS2H+ Carbon disulfide, protonated cs2h+  
89 NH3CHO+ Formamide, N-Protonated nh3cho+  
90 H2OCH3OH water methanol dimer h2och3oh  
91 ICN Cyanogen iodide icn  
92 INO Nitrosyl iodide ino  
93 CF2- Difluoromethylene anion cf2-  
94 I3- triiodide i3-  
95 CH2FI fluoroiodomethane ch2fi  
96 CH2ClI chloroiodomethane ch2cli  
97 CH2BrI bromoiodomethane ch2bri  
98 CH2I2 Diiodomethane ch2i2  
99 C2H3I Vinyl iodide c2h3i  
100 CH3SiFH2 fluoromethylsilane ch3sifh2  
101 C2H5I Ethyl iodide c2h5i  
102 XeF2 Xenon difluoride xef2  
103 CH3CHCH2CH3 2-Butyl radical butyl2  
104 NH2CCNH2 Diaminoacetylene daa  
105 As(CH3)3 trimethyl arsine tmas  
106 Li2O2 dilithium dioxide li2o2  
107 Na2O2 disodium dioxide na2o2  
108 TeO3 Tellurium trioxide teo3  
109 C2H2CO cyclopropenone c2h2co  
110 C3H6O Propylene oxide prox  
111 C2H6O2 1,2-Ethanediol ethdiol  
112 C3H7SH 1-Propanethiol prsh  
113 CH3CHSHCH3 2-Propanethiol isoprsh  
114 CH3SCH2CH3 Ethane, (methylthio)- etsme  
115 AlBr3 Aluminum Bromide albr3  
116 ClO3 Chlorine trioxide clo3  
117 BrO3- Bromate anion bro3-  
118 SbF3 Antimony Trifluoride sbf3  
119 SbCl3 Antimony Trichloride sbcl3  
120 AsBr3 Arsenic tribromide asbr3  
121 NI3 Nitrogen triiodide ni3  
122 PI3 Phosphorus triiodide pi3  
123 IF3 iodone trifluoride if3  
124 CHF2I difluoroiodomethane chf2i  
125 CHFClI fluorochloroiodomethane chfcli  
126 CHCl2I dichloroiodomethane chcl2i  
127 CHI3 Iodoform chi3  
128 CH2FCHO Fluoroacetaldehyde ch2fcho  
129 CH2CFCH3 2-fluoropropene 2fpro  
130 C5H5 cyclopentadienyl radical c5h5  
131 C5H6 1,3-Cyclopentadiene c542927  
132 C5H6 1-Buten-3-yne, 2-methyl- c78808  
133 C5H6 3-Penten-1-yne, (E)- c2004695  
134 C5H6 3-Penten-1-yne, (Z)- c1574409  
135 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
136 C5H6 Cyclopropylacetylene c6746947  
137 C5H8 1-pentyne a1pentyne  
138 C5H8 Cyclopentene c142290  
139 CH3CCCH2CH3 2-Pentyne 2pentyne  
140 C5H10 2-Butene, 2-methyl- c513359  
141 C5H10 2-Pentene, (E)- c646048  
142 C5H10 2-Pentene, (Z)- c627203  
143 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
144 C5H11 2-Methylbut-2-yl radical c4348350  
145 C5H12 Butane, 2-methyl- buta2  
146 C2H3N3 1H-1,2,4-Triazole c288880  
147 C4H5N (E)-2-Butenenitrile c627269  
148 C4H5N (Z)-2-Butenenitrile c1190767  
149 C4H5N Cyclopropanecarbonitrile c5500210  
150 CH2CHCH2CN Allylcyanide ch2chch2cn  
151 C3H6N2 3-Aminopropionitrile c151188  
152 CH3CH(CH3)CN Propanenitrile, 2-methyl- c4h7n  
153 C4H9N Cyclobutylamine cbam  
154 C4H9N Pyrrolidine pyrrolidine  
155 C3H10N2 1,2-Diaminopropane diampr12  
156 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
157 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
158 NH(C2H5)2 diethylamine dea  
159 C3H4O2 β–Propiolactone beta  
160 C3H4O2 2-Propenoic acid propenoic2  
161 CH2CHCONH2 Acrylamide c79061  
162 CH5N3S Hydrazinecarbothioamide c79196  
163 C4H6O Furan, 2,3-dihydro- furan23h  
164 C4H6O Furan, 2,5-dihydro- furan25h  
165 C4H6S Thiophene, 2,3-dihydro- thiop23h  
166 C2H6N2O Urea, methyl- c598505  
167 C2H3OC2H5 Ethene, ethoxy- c109922  
168 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
169 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
170 CHOCH2CH2CH3 Butanal butanal  
171 C3H8O2 1,3-Propanediol c504632  
172 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
173 C3H8O2 Propylene glycol c57556  
174 C4H10O 2-Butanol, (.+/-.)- butanol2  
175 C4H10O Propane, 2-methoxy- c598538  
176 C4H10O+ 1-Butanol cation butanol1+  
177 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
178 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
179 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
180 CF3I trifluoroiodomethane cf3i  
181 CCl3I trichloroiodomethane ccl3i  
182 CFClBrI fluorochlorobromoiodomethane cfclbri  
183 CF2I2 difluorodiiodomethane cf2i2  
184 CCl2I2 dichlorodiiodomethane ccl2i2  
185 CBr3I tribromoiododmethane cbr3i  
186 CI4 tetraiodomethane ci4  
187 SiI4 silicon tetraiodide sii4  
188 NH3BCl3 Amminetrichloroboron nh3bcl3  
189 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
190 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
191 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
192 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
193 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
194 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
195 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
196 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
197 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
198 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
199 CH3CHFCH2CH3 2-fluorobutane butaf2  
200 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
201 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
202 XeF4 Xenon tetrafluoride xef4  
203 C6H6 3,4-Dimethylenecyclobutene cb34m  
204 C6H8 (E)-hexa-1,3,5-triene c821078  
205 C6H8 (E)-hexa-2,3,4-triene c59660650  
206 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
207 C6H8 1,4-Cyclohexadiene cyhexadiene14  
208 C6H8 3-Methylenecyclopentene c930267  
209 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
210 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
211 C6H10 1,3-Hexadiene, (E)- hexdi13e  
212 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
213 C6H10 1,4-Hexadiene, (E)- hexdi14t  
214 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
215 C6H10 1-Hexyne hexyne1  
216 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
217 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
218 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
219 C6H10 2-Hexyne c764352  
220 C6H10 cyclohexene cyclohexene  
221 C6H10 Cyclopentene, 1-methyl- c693890  
222 C6H10 Cyclopentene, 3-methyl- c1120623  
223 C6H10 Cyclopentene, 4-methyl- c1759815  
224 C6H12 (E)-2-Hexene e2hexene  
225 C6H12 (E)-3-methylpent-2-ene c616126  
226 C6H12 (Z)-3-methylpent-2-ene c922623  
227 C6H12 (Z)-hex-2-ene z2hexene  
228 C6H12 Cyclopentane, methyl- c96377  
229 C6H12 Ethylcyclobutane c4806615  
230 C6H14 Hexane hexane  
231 CH3N5 5-Aminotetrazole c4418615  
232 C4H4N2 1,3-Diazine diazine13  
233 C4H4N2 Succinonitrile c110612  
234 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
235 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
236 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
237 C4H6N2 1H-Imidazole, 2-methyl- c693981  
238 C5H7N (E)-2-Pentenenitrile c26294984  
239 C5H7N (E)-3-Pentenenitrile c16529661  
240 C5H7N (Z)-2-Pentenenitrile c25899507  
241 C5H7N 1H-Pyrrole, 1-methyl- c96548  
242 C5H7N Cyclobutanecarbonitrile c4426113  
243 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
244 C5H9N Butanenitrile, 2-methyl- c18936179  
245 C5H9N Pentanenitrile c110598  
246 C6H10 Bicyclo[3.1.0]hexane c285585  
247 C5H11N Cyclopentanamine cypentam  
248 C5H11N Piperidine piper  
249 C4H12N2 1,2-Butanediamine c4426486  
250 C4H12N2 2-Methyl-1,2-propanediamine c811938  
251 C2H3NO3 Oxamic acid oxamic  
252 C4H4O2 2-Oxetanone, 4-methylene- c674828  
253 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
254 C3H4S3 1,3-Dithiolane-2-thione c822388  
255 C4H5NO 3-Methylisoxazole isox3m  
256 C4H5NO Isoxazole, 5-methyl- c5765446  
257 C4H5NS 4-Methylthiazole c693958  
258 C5H6O 2-methylfuran furan2m  
259 C5H6S Thiophene, 2-methyl- c554143  
260 C5H6S Thiophene, 3-methyl- c616444  
261 C4H6O2 2-Propenoic acid, methyl ester c96333  
262 C4H6O2 Crotonic Acid crot  
263 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
264 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
265 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
266 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
267 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
268 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
269 C4H6OS Vinyl sulfoxide c1115157  
270 C2H6N2O2 Dimethylnitroamine c4164287  
271 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
272 C2H6O3S Sulfurous acid, dimethyl ester c616422  
273 C4H7NO 2-Pyrrolidinone c616455  
274 C4H7NO Methacrylamide c79390  
275 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
276 CH3CH(CH3)ONO Isopropyl nitrite c541424  
277 CH3CH(NH2)COOH Alanine alanine  
278 CH3NHCH2COOH Sarcosine sarcosine  
279 NH2CH2CH2COOH β–alanine betaalanine  
280 NH2COOC2H5 Urethane urethane  
281 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
282 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
283 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
284 NH2CONHC2H5 Urea, ethyl- c625525  
285 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
286 C4H8O2 1,4-Dioxane dioxan14  
287 C4H8OS s-Ethyl thioacetate c625605  
288 C3H8O3 1,2,3-Propanetriol glycerin  
289 C3H8O2S (Methylsulfonyl)ethane c594434  
290 C4H9NO Butanamide c541355  
291 C4H9NO Propanamide, 2-methyl- c563837  
292 C5H10O 2-Butanone, 3-methyl- c563804  
293 C5H10O 2H-Pyran, tetrahydro- c142687  
294 C5H10O Cyclopentanol c96413  
295 C5H10O Oxetane, 3,3-dimethyl- c6921353  
296 C5H10O Pentanal pal  
297 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
298 C5H10S 3-Ethylthio-1-propene c5296628  
299 C5H10S Cyclopentanethiol c1679078  
300 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
301 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
302 C4H10O2 1,1-Dimethoxyethane c534156  
303 C4H10O2 1,3-Butanediol budiol13  
304 C4H10O2 1,4-Butanediol budiol14  
305 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
306 C4H10OS Diethyl sulfoxide c70291  
307 C4H10S2 1,4-Butanedithiol budisl14  
308 C4H11NO Diethylhydroxylamine c3710847  
309 C5H12O 1-Butanol, 2-methyl- c137326  
310 C5H12O 1-Butanol, 3-methyl- c123513  
311 C5H12O 1-Pentanol pentanol1  
312 C5H12O 2-Butanol, 3-methyl- c598754  
313 C5H12O 2-Pentanol peol2  
314 C5H12O Butane, 1-methoxy- meobu  
315 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
316 C5H12S 1-Butanethiol, 2-methyl- c1878188  
317 C5H12S 1-Butanethiol, 3-methyl- c541311  
318 C5H12S 1-Pentanethiol c110667  
319 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
320 C5H12S 2-Butanethiol, 2-methyl- c1679090  
321 C5H12S 2-Butanethiol, 3-methyl- c2084186  
322 C5H12S Butane, 1-(methylthio)- c628295  
323 C5H12S Ethyl propyl sulfide c4110503  
324 C5H12S Propane, 2-(ethylthio)- c5145993  
325 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
326 C2FCl3 fluorotrichloroethene c2fcl3  
327 SbCl5 Antimony pentachloride sbcl5  
328 IF5 pentafluoroiodine if5  
329 CH2ClCCl3 1,1,1,2-tetrachloroethane ch2clccl3  
330 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
331 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
332 C4H8Cl2 1,4-Dichlorobutane c110565  
333 C4H8Cl2 Butane, 1,2-dichloro- c616217  
334 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
335 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
336 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
337 C5H11Cl Pentane, 1-chloro- pencl1  
338 C6H5CH2 benzyl radical benzyl  
339 C6H5CH3 toluene toluene  
340 C7H12 Norbornane nor  
341 C6H5NH2 aniline aniline  
342 C6H13N 2-Methylpiperidine pip2m  
343 C6H13N cyclohexanamine cham  
344 C5H5NO 2(1H)-Pyridinone c72762006  
345 C5H5NO 2(3H)-Pyridinone c9000048  
346 C5H5NO 2(5H)-Pyridinone c9000037  
347 C5H5NO 2-Pyridinol c109104  
348 C5H5NO 3(2H)-Pyridinone c9000004  
349 C5H5NO 3(4H)-Pyridinone c9000026  
350 C5H5NO 3(6H)-Pyridinone c9000015  
351 C5H5NO 3-Pyridinol c109002  
352 C5H5NO 4(1H)-Pryidinone c9000060  
353 C5H5NO 4(3H)-Pryidinone c9000059  
354 C5H5NO 4-Pyridinol c626642  
355 C6H5OH phenol phenol  
356 C6H6O 2,4-Cyclohexadienone c24599573  
357 C4H8O2S Sulfolane sulfolane  
358 CH(C2H3)3 trivinyl methane tvm  
359 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
360 CCl3CHCl2 pentachloroethane ccl3chcl2  
361 C6H5F Fluorobenzene bzf  
362 C6H5Cl chlorobenzene bzcl  
363 C6H5Br bromobenzene bzbr  
364 C6H5CCH phenylacetylene phac  
365 C8H6 benzocyclobutadiene bcbd  
366 C8H6 Pentalene pentalene  
367 C6H5CHCH2 Styrene styrene  
368 CH3C6H4CH3 meta-xylene mxylene  
369 C8H16 cyclooctane cyclooct  
370 C4H4N2O2 Uracil uracil  
371 C6H5OCH3 Anisole anisole  
372 C6H12O2 Methyl pivalate c598981  
373 C6H12O2 Hexanoic acid hexa  
374 IF7 Iodine heptafluoride if7  
375 C6H4F2 orthodifluorobenzene odfb  
376 C9H8 Indene indene  
377 C9H12 n-propyl benzene prbz  
378 C5H4N4 purine purine  
379 C8H7N Indole indole  
380 C6H5NO2 Nitrobenzene c6h5no2  
381 C6H5COOH benzoic acid benzo  
382 C10H8 Azulene azu  
383 C10H8 naphthalene naph  
384 C10H16 adamantane adamantane  
385 C10H22 Decane decane  
386 C12H8 Acenaphthylene acenaph  
387 S2F10 disulphur decafluoride s2f10  
388 C14H10 Anthracene anth  
389 C14H10 Phenanthrene phenanthrene  
390 C16H10 Pyrene pyrene