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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 G3B3

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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 2ΣC∞v
15 HeH+ Helium hydride cation 1ΣC∞v
16 He2+ helium diatomic cation 2ΣuD∞h
17 Li Lithium atom 2SKh
18 Li- Lithium atom anion 1SKh
19 Li+ Lithium atom cation 1SKh
20 Na Sodium atom 2SKh
21 Na- Sodium atom anion 1SKh
22 Na+ Sodium atom cation 1SKh
23 K Potassium atom 2SKh
24 K- Potassium atom anion 1SKh
25 K+ Potassium atom cation 1SKh
26 LiH Lithium Hydride 1ΣC∞v
27 LiH- lithium hydride anion 2ΣC∞v
28 LiH+ lithium hydride cation 2ΣC∞v
29 NaH sodium hydride 1ΣC∞v
30 NaH- sodium hydride anion 2ΣC∞v
31 NaH+ sodium hydride cation 2ΣC∞v
32 KH Potassium hydride 1ΣC∞v
33 KH+ Potassium hydrogen cation 2ΣC∞v
34 Be Beryllium atom 1SKh
35 Be- Beryllium atom anion 2PKh
36 Be+ Beryllium atom cation 2SKh
37 Mg Magnesium atom 1SKh
38 Mg- Magnesium atom anion 2PKh
39 Mg+ Magnesium atom cation 2SKh
40 Ca Calcium atom 1SKh
41 Ca- Calcium atom anion 2DKh
42 Ca+ Calcium atom cation 2SKh
43 BeH beryllium monohydride 2ΣC∞v
44 BeH- berylium monohydride anion 1ΣC∞v
45 BeH+ beryllium monohydride cation 1ΣC∞v
46 MgH magnesium monohydride 2ΣC∞v
47 MgH- magnesium monohydride anion 1ΣC∞v
48 MgH+ magnesium monohydride cation 1ΣC∞v
49 CaH Calcium monohydride 2ΣC∞v
50 CaH+ Calcium monohydride cation 2ΣC∞v
51 BeH2 beryllium dihydride 1ΣgD∞h
52 BeH2+ Beryllium dihydride cation 2ΣC∞v
53 BeH2+ Beryllium dihydride cation 2ΣuD∞h
54 BeH2+ Beryllium dihydride cation   
55 MgH2 magnesium dihydride 1ΣgD∞h
56 CaH2 Calcium Hydride 1ΣgD∞h
57 B Boron atom 2PKh
58 B- Boron atom anion 3PKh
59 B+ Boron atom cation 1SKh
60 Al Aluminum atom 2PKh
61 Al- Aluminum atom anion 3PKh
62 Al- Aluminum atom anion 1DKh
63 Al+ Aluminum atom cation 1SKh
64 Ga Gallium atom 2P 
65 Ga- Gallium atom anion 3POh
66 Ga+ Gallium atom cation 1S 
67 BH Boron monohydride 1ΣC∞v
68 BH Boron monohydride 3ΠC∞v
69 BH- boron monohydride anion 2ΠC∞v
70 BH- boron monohydride anion 4ΣC∞v
71 BH+ boron monohydride cation 2ΣC∞v
72 AlH aluminum monohydride 1ΣC∞v
73 AlH- aluminum monohydride anion 2ΠC∞v
74 AlH+ aluminum monohydride cation 2ΣC∞v
75 GaH Gallium monohydride 1ΣC∞v
76 GaH+ Gallium monohydride cation 2ΣC∞v
77 BH2 boron dihydride 2A1C2v
78 BH2- boron dihydride anion 3B1C2v
79 BH2- boron dihydride anion 1A1C2v
80 BH2+ Boron dihydride cation 1ΣgD∞h
81 AlH2 aluminum dihydride 2A1C2v
82 AlH2- aluminum dihydride anion 1A1C2v
83 AlH2+ aluminum dihydride cation 1ΣgD∞h
84 BH3 boron trihydride 1A1'D3h
85 BH3- boron trihydride anion 2A2"D3h
86 BH3+ boron trihydride cation 2E'D3h
87 BH3+ boron trihydride cation 2B2C2v
88 BH3+ boron trihydride cation  C2v
89 AlH3 aluminum trihydride 1A1'D3h
90 AlH3- aluminum trihydride anion 2A2"D3h
91 AlH3- aluminum trihydride anion  C3v
92 AlH3+ aluminum trihydride cation 2ED3h
93 AlH3+ aluminum trihydride cation 2A1C2v
94 GaH3 Gallium trihydride 1A1'D3h
95 BH4 borohydride 2B2C2v
96 BH4- borohydride anion 1A1Td
97 AlH4- Aluminum tetrahydride anion 1A1Td
98 C Carbon atom 3P0Kh
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 anion 4SKh
104 Si+ Silicon atom cation 2PKh
105 Ge Germanium atom 3PKh
106 Ge- Germanium anion 4SKh
107 Ge+ Germanium cation 2PKh
108 CH Methylidyne 2Π1/2C∞v
109 CH Methylidyne 4Σ-C∞v
110 CH- methylidyne anion 3ΣC∞v
111 CH+ Methylidyne cation 1ΣC∞v
112 SiH Silylidyne 2ΠC∞v
113 SiH- silicon monohydride anion 3ΣC∞v
114 SiH+ silicon monohydride cation 1ΣC∞v
115 GeH germylidene 2ΠC∞v
116 GeH+ Germaniun monohyrdide cation 1ΣC∞v
117 CH2 Methylene 3B1C2v
118 CH2 Methylene 3ΣGD∞h
119 CH2 Methylene 1A1C2v
120 CH2- methylene anion 2B1C2v
121 CH2+ methylene cation 2A1C2v
122 CH2+ methylene cation 2ΠD∞h
123 SiH2 silicon dihydride 1A1C2v
124 SiH2 silicon dihydride 3B1C2v
125 SiH2- silicon dihydride anion 2B1C2v
126 SiH2+ silicon dihydride cation 2A1C2v
127 GeH2 germylene 1A1C2v
128 GeH2- germylene anion 2B1C2v
129 CH3 Methyl radical 2A1D3h
130 CH3- methyl anion 1A1C3v
131 CH3+ methyl cation 1A1'D3h
132 SiH3 Silyl radical 2A1C3v
133 SiH3- Silyl anion 1A1C3v
134 SiH3+ Silyl cation 1A1'D3h
135 GeH3 Germyl radical 2A1C3v
136 GeH3+ germyl cation 1A1'D3h
137 CD4 methane-d4 1A1Td
138 CH2D2 methane-d2 1A1C2v
139 CH3D methane-d 1A1C3v
140 CH4 Methane 1A1Td
141 CH4- Methane anion 2A1Td
142 CH4- Methane anion 2A1C3v
143 CH4+ Methane cation 2B1C2v
144 CH4+ Methane cation 2B2D2d
145 CHD3 methane-d3 1A1C3v
146 SiH4 Silane 1A1Td
147 SiH4+ Silane cation 2B1C2v
148 GeH4 Germane 1A1Td
149 SiH5+ Silane, protonated   
150 N Nitrogen atom 4SKh
151 N- Nitrogen atom anion 3SKh
152 N+ Nitrogen atom cation 3PKh
153 P Phosphorus atom 4SKh
154 P- Phosphorus atom anion 3PKh
155 P+ Phosphorus atom cation 3PKh
156 As Arsenic atomic 4SKh
157 As- Arsenic anion 3PKh
158 As+ Arsenic cation 3PKh
159 NH Imidogen 3Σ-C∞v
160 NH Imidogen 1Δ+C∞v
161 NH Imidogen 1Σ+C∞v
162 NH- Imidogen anion 2ΠC∞v
163 NH+ imidogen cation 2ΠC∞v
164 PH phosphorus monohydride 3Σ-C∞v
165 PH phosphorus monohydride 1ΔC∞v
166 PH- phosphorus monohydride anion 2ΠC∞v
167 PH+ phosphorus monohydride cation 2ΠC∞v
168 AsH Arsenic monohydride 3ΣC∞v
169 AsH Arsenic monohydride 1ΣC∞v
170 AsH+ Arsenic monohydride cation 2ΠC∞v
171 ND2 Amidogen-d2 2B1C2v
172 NH2 Amino radical 2B1C2v
173 NH2- amino anion 1A1C2v
174 NH2+ Amino cation 3B1C2v
175 NH2+ Amino cation 1A1C2v
176 PH2 Phosphino radical 2B1C2v
177 PH2- Phosphino anion 1A1C2v
178 PH2+ Phosphino cation 1A1C2v
179 AsH2 Arsenic dihydride 2A1C2v
180 AsH2+ Arsenic dihydride cation 1A1C2v
181 ND3 Ammonia-d3 1A1C3v
182 NH3 Ammonia 1A1C3v
183 NH3- Ammonia anion 2A1C3v
184 NH3+ ammonia cation 2A2"D3h
185 PH3 Phosphine 1A1C3v
186 PH3+ Phosphine cation 2A1C3v
187 AsH3 Arsine 1A1C3v
188 AsH3+ Arsine cation 2A1C3v
189 AsH4+ Arsonium   
190 NH4 Ammonium radical   
191 NH4+ ammonium cation 1A1Td
192 PH4 Phosphoranyl radical   
193 PH4+ phosphonium cation   
194 O Oxygen atom 3SKh
195 O- Oxygen atom anion 2PKh
196 O+ Oxygen atom cation 4SKh
197 S Sulfur atom 3PKh
198 S Sulfur atom   
199 S- Sulfur atom anion 2PKh
200 S+ Sulfur atom cation 4SKh
201 Se Selenium atom 3PKh
202 Se- Selenium atom anion 2PKh
203 Se+ Selenium atom cation 4SKh
204 DO Hydroxyl-d 2ΠC∞v
205 OH Hydroxyl radical 2ΠC∞v
206 OH- hydroxide anion 1ΣC∞v
207 OH+ hydoxyl cation 3ΣC∞v
208 OH+ hydoxyl cation 3ΠC∞v
209 OH+ hydoxyl cation 1ΣC∞v
210 DS Mercapto-d 2ΠC∞v
211 HS Mercapto radical 2ΠC∞v
212 HS- mercapto anion 1ΣC∞v
213 HS+ sulfur monohydride cation 3ΣC∞v
214 HSe Selenium monohydride 2ΠC∞v
215 HSe- selenium monohydride anion 1ΣC∞v
216 HSe+ selenium monohydride cation 3ΣC∞v
217 HSe+ selenium monohydride cation 1ΣC∞v
218 D2O Deuterium oxide 1A1C2v
219 H2O Water 1A1C2v
220 H2O- water anion 2A1C2v
221 H2O- water anion 2A'Cs
222 H2O+ water cation 2B1C2v
223 HDO Water-d1 1A1C2v
224 D2S Hydrogen sulfide-d2 1A1C2v
225 H2S Hydrogen sulfide 1A1C2v
226 H2S- Hydrogen sulfide anion 2B2C2v
227 H2S- Hydrogen sulfide anion 2A'Cs
228 H2S+ Hydrogen sulfide cation 2B1C2v
229 H2Se Hydrogen selenide 1A1C2v
230 H2Se+ Hydrogen selenide cation 2B1C2v
231 H3O+ hydronium cation 1A1C3v
232 H3S+ Sulfonium cation 1A1C3v
233 H3Se+ Hydrogen Selenide, protonated 1A1C3v
234 F Fluorine atom 2PKh
235 F- Fluorine atom anion 1SKh
236 F+ Fluorine atom cation 3SKh
237 F+ Fluorine atom cation 1DKh
238 Cl Chlorine atom 2PKh
239 Cl- Chlorine atom anion 1SKh
240 Cl+ Chlorine atom cation 3PKh
241 Cl+ Chlorine atom cation 1DKh
242 Br Bromine atom 2PKh
243 Br- Bromine atom anion 1SKh
244 Br+ Bromine atom cation 3PKh
245 DF Hydrofluoric acid-d 1ΣC∞v
246 HF Hydrogen fluoride 1ΣC∞v
247 HF- hydrogen fluoride anion 2ΣC∞v
248 HF+ hydrogen fluoride cation 2ΠC∞v
249 DCl Hydrochloric acid-d 1ΣC∞v
250 HCl Hydrogen chloride 1ΣC∞v
251 HCl- hydrogen chloride anion 2ΣC∞v
252 HCl+ hydrogen chloride cation 2ΠC∞v
253 HBr hydrogen bromide 1ΣC∞v
254 HBr- hydrogen bromide anion 2ΣC∞v
255 HBr+ hydrogen bromide cation 2ΠC∞v
256 H2F+ dihydrogen fluoride cation 1A1C2v
257 H2Cl+ dihydrogen monochloride cation 1A1C2v
258 H2Br+ protonated hydrogen bromide 2A1C2v
259 Ne Neon atom 1SKh
260 Ne Neon atom   
261 Ne- Neon atom anion 2SKh
262 Ne+ Neon atom cation 2PKh
263 Ar Argon atom 1SKh
264 Ar- Argon atom anion 2SKh
265 Ar+ Argon atom cation 2PKh
266 Kr Krypton atom 1SKh
267 Kr+ Krypton cation 2PKh
268 HeLi+ Helium Lithium cation   
269 NeH neon hydrogen 2ΣC∞v
270 NeH+ neon hydrogen cation 1ΣC∞v
271 ArH+ Argon hydride cation 1ΣC∞v
272 KrH+ Protonated Krypton 1ΣC∞v
273 H2Ar H2 Ar dimer 1ΣC∞v
274 Li2 Lithium diatomic 1ΣgD∞v
275 Li2- lithium diatomic anion 2ΣuD∞h
276 Li2+ lithium diatomic cation 2ΣgD∞h
277 NaLi lithium sodium 1ΣC∞v
278 NaLi- lithium sodium anion 2ΣC∞v
279 NaLi+ lithium sodium cation 2ΣC∞v
280 LiK Lithium Potassium 1ΣC∞v
281 Na2 Sodium diatomic 1ΣgD∞h
282 Na2- sodium diatomic anion 2ΣuD∞h
283 Na2+ sodium diatomic cation 2ΣgD∞h
284 NaK Sodium Potassium 1ΣC∞v
285 NaK+ Sodium Potassium diatomic cation 1
286 K2 Potassium diatomic 1ΣgD∞h
287 LiBe Lithium Beryllium 2ΣC∞v
288 LiMg Lithium magnesium 2ΣC∞v
289 NaBe Sodium Beryllium 2ΣC∞v
290 NaMg Sodium Magnesium 2ΣC∞v
291 Be2 Beryllium diatomic 1ΣgD∞h
292 Be2 Beryllium diatomic 3ΠgD∞h
293 Be2- Beryllium diatomic anion 2ΠuD∞h
294 Be2+ Beryllium diatomic cation 2ΣuD∞h
295 BeMg Beryllium Magnesium 1ΣC∞v
296 Mg2 Magnesium diatomic 1ΣgD∞h
297 Mg2- magnesium diatomic anion 2ΠUD∞h
298 Mg2+ magnesium diatomic cation 2ΣuD∞h
299 Ca2 Calcium diatomic 1ΣGD∞h
300 LiB Lithium boride 3ΠC∞v
301 LiAl Lithium Aluminum   
302 NaAl Sodium aluminum 1ΣC∞v
303 BeB Beryllium monoboride 2ΠC∞v
304 B2 Boron diatomic 3ΣgD∞h
305 B2 Boron diatomic 1ΣgD∞h
306 B2 Boron diatomic 5ΣuD∞h
307 B2- Boron diatomic anion 4ΣgD∞h
308 B2+ Boron diatomic cation 2ΠD∞h
309 BAl Boron Aluminum 3ΣC∞v
310 Al2 Aluminum diatomic 3ΣgD∞h
311 Al2 Aluminum diatomic 1ΣgD∞h
312 Al2- aluminum diatomic anion 4ΣgD∞h
313 Al2+ aluminum diatomic cation 2ΣgD∞h
314 BGa Boron Gallium 3ΣC∞v
315 AlGa Aluminum Gallium 3ΣC∞v
316 AlGa Aluminum Gallium 1ΣC∞v
317 Ga2 Gallium diatomic 3Piu 
318 HBBH Diborane(2) 3ΣGD∞h
319 LiBH4 Lithium borohydride 1A1C3v
320 B2H4 Diborane(4) D2d 1A1D2d
321 HBHHBH Diborane(4) C2V 1A1C2v
322 B2H6 Diborane 1AgD2h
323 B2H6+ Diborane cation   
324 Al2H6 dialane 1AGD2h
325 Ga2H6 digallane 1AGD2h
326 LiC Lithium Carbide 4ΣC∞v
327 BeC Beryllium Carbide 3Σ-C∞v
328 BeC Beryllium Carbide   
329 CaC Calcium monocarbide   
330 BC boron monocarbide 4Σ-C∞v
331 BC boron monocarbide 2ΠC∞v
332 BC- boron monocarbide anion 3ΠuC∞v
333 BC- boron monocarbide anion 1Σg+C∞v
334 BC+ boron monocarbide cation 3ΣC∞v
335 BC+ boron monocarbide cation 1ΣC∞v
336 AlC Aluminum carbide 4ΣC∞v
337 BSi Boron silicide 4ΣC∞v
338 BSi Boron silicide 2ΣC∞v
339 C2 Carbon diatomic 1Σg+D∞h
340 C2 Carbon diatomic 3ΠuD∞h
341 C2- carbon diatomic anion 2ΣgD∞h
342 C2+ carbon diatomic cation 4ΣgD∞h
343 C2+ carbon diatomic cation 2ΠD∞h
344 SiC silicon monocarbide 3ΣC∞v
345 SiC silicon monocarbide 1ΣC∞v
346 SiC- silicon monocarbide anion 2ΣgC∞v
347 SiC+ silicon monocarbide cation 2ΠC∞v
348 Si2 Silicon diatomic 3ΣgD∞h
349 Si2 Silicon diatomic 1ΣgD∞h
350 Si2- silcon diatomic anion 2ΣgD∞h
351 Si2+ silcon diatomic cation 2ΠD∞h
352 GeC Germanium monocarbide 1ΣC∞v
353 GeC Germanium monocarbide   
354 SiGe Silicon Germanium   
355 SiGe Silicon Germanium   
356 Ge2 Germanium diatomic 3ΣgD∞h
357 Ge2 Germanium diatomic 1ΣGD∞h
358 C2H Ethynyl radical 2ΣC∞v
359 C2H- Ethynyl anion 1ΣC∞v
360 C2H+ Ethynyl cation 3ΠC∞v
361 C2H2 Acetylene 1ΣgD∞h
362 C2H2+ acetylene cation 2ΠuD∞h
363 C2H2+ acetylene cation   
364 CCH2 vinylidene 3B2C2v
365 H2CC- vinylidene anion   
366 HCCH- acetylene anion   
367 HCCH- acetylene anion   
368 Si2H2 disilyne   
369 Si2H2 disilyne   
370 Si2H2 disilyne   
371 Si2H2 disilyne   
372 CH3Li methyl lithium 1A1C3v
373 CH2BH methyleneborane 1A1C2v
374 C2H3 vinyl 2A'Cs
375 C2H3- vinyl anion 1A'Cs
376 C2H3+ vinyl cation 1A1C2V bridging H
377 C2H3+ vinyl cation 1A1C2V HCCH2
378 C2H4 Ethylene 1AgD2h
379 C2H4- Ethylene anion 2B2gD2h
380 C2H4- Ethylene anion 2AgC2h
381 C2H4+ Ethylene cation 2B3uD2h
382 C2H4+ Ethylene cation 2B3D2
383 CH3CH methylmethylene 3A"Cs
384 CH2SiH2 silaethylene 1A1C2v
385 Si2H4 Disilene   
386 Si2H4 Disilene   
387 Si2H4 Disilene   
388 CH3BH2 methylborane 1A'Cs
389 C2H5 Ethyl radical 2A'Cs
390 C2H5- Ethyl anion 1A'Cs
391 C2H5+ Ethyl cation 1A1C2v
392 C2H6 Ethane 1A1gD3d
393 C2H6 Ethane 1A1'D3h
394 C2H6+ ethane cation 2BgC2h
395 C2H6+ ethane cation 2AgCi
396 CH3SiH3 methyl silane 1A1C3
397 Si2H6 disilane 1EuD3d
398 GeH3CH3 methyl germane 1A1C3v
399 C2H7+ Ethane, protonated 1AC2
400 LiN Lithium Nitride 3ΣC∞v
401 LiN Lithium Nitride 1ΣC∞v
402 LiN+ Lithium Nitride cation 4ΣC∞v
403 LiP Lithium monophosphide   
404 LiP Lithium monophosphide   
405 BeN Beryllium mononitride 4ΣC∞v
406 BeN Beryllium mononitride 2ΠC∞v
407 BeN- Beryllium mononitride anion 1ΣC∞v
408 BeN+ Beryllium mononitride cation 3ΣC∞v
409 BeN+ Beryllium mononitride cation 1ΣC∞v
410 MgN Magnesium Nitride   
411 MgN Magnesium Nitride   
412 BN- boron nitride anion 2ΣC∞v
413 AlN- aluminum mononitride anion 2ΣC∞v
414 AlN+ aluminum mononitride cation 2ΠC∞v
415 BP Boron monophosphide 3ΠC∞v
416 BP Boron monophosphide 1ΣC∞v
417 AlP Aluminum monophosphide 3ΣC∞v
418 AlP Aluminum monophosphide 3ΠC∞v
419 AlP Aluminum monophosphide 1ΣC∞v
420 GaN Gallium mononitride 3ΠC∞v
421 GaN Gallium mononitride 1ΣC∞v
422 GaP Gallium monophosphide 3ΣC∞v
423 GaP Gallium monophosphide 1ΣC∞v
424 GaAs Gallium arsenide 3Π 
425 GaAs Gallium arsenide 1Σ 
426 BN boron nitride 3ΠC∞v
427 BN boron nitride 1ΣC∞v
428 BN+ boron nitride cation 2ΠC∞v
429 AlN Aluminum nitride 3ΠiC∞v
430 AlN Aluminum nitride 1ΣC∞v
431 CN Cyano radical 2ΣC∞v
432 CN- cyanide anion 1ΣC∞v
433 CN+ Cyano cation 1ΣC∞v
434 CP Carbon monophosphide 2ΣC∞v
435 CP- carbon monophosphide anion 1ΣC∞v
436 CP+ carbon monophosphide cation 3ΣC∞v
437 CP+ carbon monophosphide cation 1ΣC∞v
438 SiN Silicon nitride 2ΣC∞v
439 SiN- silicon mononitride anion 1ΣC∞v
440 SiN+ silicon mononitride cation 3ΠC∞v
441 SiP Silicon monophosphide 2ΠC∞v
442 SiP- Silicon monophosphide anion 1ΣC∞v
443 SiP+ Silicon monophosphide cation 3ΣC∞v
444 SiP+ Silicon monophosphide cation 1ΣC∞v
445 N2 Nitrogen diatomic 1ΣgD∞h
446 N2 Nitrogen diatomic   
447 N2- nitrogen diatomic anion 2ΠgD∞h
448 N2+ diatomic nitrogen cation 2ΣgD∞h
449 PN Phosphorus mononitride 1ΣC∞v
450 PN- phosphorus nitride anion 2ΠC∞v
451 PN+ phosphorus nitride cation 2ΠC∞v
452 P2 Phosphorus diatomic 1ΣgD∞h
453 P2- phosphorus diatomic anion 2ΠgD∞h
454 P2+ phosphorus diatomic cation 2ΠUD∞h
455 AsN Arsenic mononitride 1ΣC∞v
456 AsP Arsenic monophosphide 1ΣC∞v
457 As2 Arsenic diatomic 1ΣgD∞h
458 HNB hydrogen nitrogen boron 2ΣC∞v
459 HNC hydrogen isocyanide 1ΣC∞v
460 HCN Hydrogen cyanide 1ΣC∞v
461 HCN- Hydrogen cyanide anion 2A'Cs
462 HCN+ hydrogen cyanide cation 2ΠC∞v
463 HNC+ hydrogen isocyanide cation   
464 HCP Phosphaethyne 1ΣC∞v
465 HCP+ Phosphaethyne cation   
466 NNH Dinitrogen monohydride 2A'Cs
467 NNH+ Dinitrogen monohydride cation 1ΣC∞v
468 HPO Hydrogen phosphorus oxide 1A'Cs
469 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
470 LiNH2 lithium amide   
471 HBNH Boranimine 1ΣC∞v
472 CNH2 Aminomethylidyne radical 2B2C2v
473 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
474 H2CN Dihydrogen cyanide radical 2B2C2v
475 H2CN+ hydrocyanonium cation 1A1C2v
476 HCNH methyleneazane 2A'CS cis
477 HCNH methyleneazane 2A'CS trans
478 HCNH+ N-protonated HCN 1ΣC∞v
479 H2NN Isodiazene   
480 N2H2 (E)-diazene 1AgC2h
481 N2H2 (Z)-Diazene 1A1C2v
482 N2H2+ trans-diazene cation 2AGC2h
483 CH2NH Methanimine 1A'Cs
484 CH2NH+ Methanimine cation   
485 CHNH2 aminomethylene   
486 CHNH2+ Aminocarbene cation   
487 CH2PH Phosphaethene 1A'Cs
488 BH2NH2 Boranamine   
489 CH2NH2+ methyleneamine cation 1A1C2v
490 N2H4 Hydrazine 1AC2
491 N2H4+ hydrazine cation 2AGC2h
492 P2H4 Diphosphine 1AC2
493 CH3NH2 methyl amine 1A'Cs
494 CH3NH2+ methyl amine cation 2A'Cs
495 CH3PH2 Methyl phosphine 1A'Cs
496 SiH3NH2 Silane, amino   
497 N2H5+ protonated hydrazine 1A'Cs
498 BH3PH3 borane phosphine   
499 BH3NH3 borane ammonia 1A1C3v
500 CH3NH3 methyl ammonium radical 2A1C3v
501 CH3NH3+ protonated methylamine 1A1C3v
502 CH3PH3+ methyl phosphine, protonated 1A1C3v
503 NH3NH3 Ammonia Dimer 1AgC2h
504 NH3NH3 Ammonia Dimer 1A'Cs
505 N2H7+ ammonia ammonium dimer   
506 LiO lithium oxide 2ΣC∞v
507 LiO- lithium oxide anion 1ΣC∞v
508 LiO- lithium oxide anion 3ΣC∞v
509 LiO+ lithium oxide cation 3ΣC∞v
510 LiO+ lithium oxide cation 1ΣC∞v
511 LiS Lithium monosulfide 2ΠC∞v
512 LiS+ Lithium sulfide cation 3ΣC∞v
513 NaO sodium monoxide 2ΣC∞v
514 NaO+ sodium oxide cation 3ΣC∞v
515 KO Potassium monoxide 2ΣC∞v
516 KO+ Potassium monoxide cation 3ΣC∞v
517 NaS Sodium sulfide 2ΠC∞v
518 LiSe Lithium monoselenide   
519 BeO beryllium oxide 1ΣC∞v
520 BeO- Beryllium monoxide anion 2ΣC∞v
521 BeO+ Beryllium monoxide cation 2ΠC∞v
522 BeS beryllium sulfide 1ΣC∞v
523 MgO magnesium oxide 1Σ+C∞v
524 MgO- magnesium oxide anion 2ΣC∞v
525 MgO+ magnesium oxide cation 2ΠC∞v
526 CaO Calcium monoxide 1ΣC∞v
527 MgS magnesium sulfide 1ΣC∞v
528 MgS- magnesium sulfide anion 2ΣC∞v
529 MgS+ magnesium sulfide cation 2ΠC∞v
530 CaS Calcium sulfide 1ΣC∞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 GaO Gallium monoxide 2ΣC∞v
545 GaS Gallium monosulfide   
546 BO+ boron monoxide cation 1ΣC∞v
547 CO Carbon monoxide 1ΣC∞v
548 CO Carbon monoxide 3ΠC∞v
549 CO- carbon monoxide anion 2ΠC∞v
550 CO+ carbon monoxide cation 2ΣC∞v
551 CS carbon monosulfide 1ΣC∞v
552 CS- carbon monosulfide anion 2ΠC∞v
553 CS+ carbon monosulfide cation 2ΣC∞v
554 SiO Silicon monoxide 1ΣC∞v
555 SiO- silicon monoxide anion 2ΠC∞v
556 SiO+ silicon monoxide cation 2ΣC∞v
557 SiS silicon monosulfide 1ΣC∞v
558 SiS- silicon monosulfide anion 2ΠC∞v
559 SiS+ silicon monosulfide cation 2ΣC∞v
560 CSe Carbon monoselenide 1ΣC∞v
561 CSe- Carbon monoselenide anion 2ΠC∞v
562 CSe+ Carbon monoselenide cation 2ΣC∞v
563 GeO Germanium monoxide 1ΣC∞v
564 GeO+ Germanium monoxide cation 2ΣC∞v
565 GeS Germanium monosulfide 1ΣC∞v
566 SiSe Silicon Monoselenide   
567 SiSe+ Silicon Monoselenide cation   
568 GeSe Germanium monoselenide   
569 NO Nitric oxide 2ΠC∞v
570 NO- nitric oxide anion 3ΣC∞v
571 NO- nitric oxide anion 1ΔC∞v
572 NO+ nitric oxide cation 1ΣC∞v
573 NS Mononitrogen monosulfide 2ΠC∞v
574 NS- nitrogen sulfide anion 3ΣC∞v
575 NS- nitrogen sulfide anion 1ΣC∞v
576 NS+ nitrogen sulfide cation 1ΣC∞v
577 PO Phosphorus monoxide 2ΠC∞v
578 PO- phosphorus monoxide anion 3ΣC∞v
579 PO+ phosphorus monoxide cation 1ΣC∞v
580 PS phosphorus sulfide 2ΣC∞v
581 PS- phosphorus monosulfide anion 3ΣC∞v
582 PS- phosphorus monosulfide anion 1ΣC∞v
583 PS+ phosphorus monosulfide cation 1ΣC∞v
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 1?C∞v
604 SeO- selenium monoxide anion 2ΠC∞v
605 SeO+ selenium monoxide cation 2ΠC∞v
606 SeS Selenium monosulfide 3ΣC∞v
607 SeS- selenium monosulfide anion 2ΠC∞v
608 SeS+ selenium monosulfide cation 2ΠC∞v
609 Se2 Selenium diatomic 3ΣgD∞h
610 Se2 Selenium diatomic 1Σg+D∞h
611 Se2- selenium diatomic anion 2ΠD∞h
612 Se2+ selenium diatomic cation 2ΠgD∞h
613 LiOH lithium hydroxide 1ΣC∞v
614 NaOH sodium hydroxide 1ΣC∞v
615 KOH Potassium hydroxide 1ΣC∞v
616 BeOH beryllium monohydroxide 2A'Cs
617 BeOH beryllium monohydroxide 2ΣC∞v
618 MgOH magnesium hydroxide 2A'Cs
619 CaOH Calcium monohydroxide 2Σ+C∞v
620 HBO Boron hydride oxide 1ΣC∞v
621 HBS hydrogen boron sulfide 1ΣC∞v
622 COH Hydroxymethylidyne   
623 COH+ Carbon Monoxide, protonated 1ΣC∞v
624 HCO Formyl radical 2A'Cs
625 HCO- formyl anion 1A'Cs
626 HCO+ Formyl cation 1ΣC∞v
627 HCS Thioformyl radical 2A'Cs
628 HCS- Thioformyl anion 1A'Cs
629 HCS+ Thioformyl cation 1ΣC∞v
630 HNO Nitrosyl hydride 1A'Cs
631 HNO- Nitrosyl hydride anion 2A"Cs
632 HNO+ Nitrosyl hydride cation 2A'Cs
633 NOH Hydroxyimidogen 3A"Cs
634 NOH+ O-protonated nitric oxide 2A'Cs
635 HNS Sulfur imide 1A'Cs
636 HNS- Sulfur imide anion 2ACs
637 HO2 Hydroperoxy radical 2A"Cs
638 HO2- Hydroperoxy anion 1A'Cs
639 HO2+ Hydroperoxy cation 3A"Cs
640 HO2+ Hydroperoxy cation 1A'Cs
641 HSO+ Sulfur Monoxide, S-protonated   
642 SOH Sulfur Hydroxide   
643 SOH+ Sulfur Monoxide, protonated   
644 HS2 Thiosulfeno radical 2A"Cs
645 H2CO Formaldehyde 1A1C2v
646 H2CO- formaldehyde anion 2A'Cs
647 H2CO- formaldehyde anion   
648 H2CO+ formaldehyde cation 2B2C2v
649 HOCH hydroxycarbene 1A'CS trans
650 HOCH hydroxycarbene 1A'CS cis
651 H2CS Thioformaldehyde 1A1C2v
652 H2CS- thioformaldehyde anion   
653 H2CS- thioformaldehyde anion   
654 H2CS+ thioformaldehyde cation 2B2C2v
655 H2CSe Selenoformaldehyde   
656 H2NO nitroxide 2B1C2v
657 H2NO nitroxide 2A'Cs
658 H2O2 Hydrogen peroxide 1AC2
659 H2O2 Hydrogen peroxide 1AgC2h
660 H2O2+ Hydrogen peroxide cation 2BgC2h
661 H2O2+ Hydrogen peroxide cation 2A1C2v
662 H2OO water oxide   
663 HOSH hydrogen thioperoxide   
664 H2S2 Disulfane 1AC2
665 H2S2+ hydrogen disulfide cation 2BgC2h
666 H2Se2 hydrogen diselenide   
667 CH2OH Hydroxymethyl radical 2AC1
668 CH2OH+ hydroxymethyl cation 1A'Cs
669 CH3O Methoxy radical 2A'C1
670 CH3O- methoxy anion 1A1C3v
671 CH3O+ Methoxy cation 3A1C3v
672 CH3S thiomethoxy 2A'C3v
673 H2CSH+ Thioformaldehyde, protonated 1A'Cs
674 NH2OH hydroxylamine 1A'Cs
675 NH2OH+ Hydroxylamine cation   
676 NH3O Ammonia Oxide 1A1C3v
677 H2POH Phosphinous acid 1A1'CS trans
678 H2POH Phosphinous acid 1A1'CS cis
679 H3PO Phosphine oxide 1A1C3v
680 NH2SH Thiohydroxylamine   
681 NH2SH Thiohydroxylamine   
682 NH3S sulfidoazane   
683 H3O2+ hydrogen peroxide, protonated 1A'Cs
684 CH3OH Methyl alcohol 1A'Cs
685 CH3OH- Methyl alcohol anion 2A'Cs
686 CH3OH- Methyl alcohol anion 2A'CS eclipsed
687 CH3OH+ Methyl alcohol cation 2A"Cs
688 CH3OH+ Methyl alcohol cation 2AC1
689 CH3SH Methanethiol 1A'Cs
690 CH3SH+ Methanethiol cation 2A"Cs
691 SiH3OH silanol   
692 CH3SeH Methane selenol 1A'Cs
693 NH2OH2+ protonated hydroxylamine   
694 NH3OH+ N-protonated hydroxylamine   
695 H2OH2O water dimer 1A'Cs
696 CH3OH2+ Methanol, protonated 1A'Cs
697 CH3SH2+ protonated methylsulfide 1A'Cs
698 H2ONH3 Water Ammonia Dimer 1A'C1
699 H5O2+ Dihydroxonium ion 1AC2
700 LiF lithium fluoride 1ΣC∞v
701 LiCl lithium chloride 1ΣC∞v
702 LiCl- lithium chloride anion 2ΣC∞v
703 LiCl+ lithium chloride cation 2ΠC∞v
704 NaF sodium fluoride 1ΣC∞v
705 NaF- sodium fluoride anion 2ΣC∞v
706 NaF+ sodium fluoride cation 2ΣC∞v
707 KF Potassium Fluoride 1ΣC∞v
708 NaCl Sodium Chloride 1ΣC∞v
709 NaCl- sodium chloride anion 2ΣC∞v
710 NaCl+ sodium chloride cation 2ΠC∞v
711 KCl Potassium Chloride 1ΣC∞v
712 LiBr Lithium Bromide 1ΣC∞v
713 LiBr- lithium bromide anion 2ΣC∞v
714 LiBr+ lithium bromide cation 2ΠC∞v
715 NaBr Sodium Bromide 1ΣC∞v
716 NaBr- sodium bromide anion 2ΣC∞v
717 NaBr+ sodium bromide cation 2ΠC∞v
718 KBr Potassium Bromide 1ΣC∞v
719 LiF- lithium fluoride anion 2ΣC∞v
720 LiF+ lithium fluoride cation 2ΠC∞v
721 BeF Beryllium monofluoride 2ΣC∞v
722 BeF- Beryllium monofluoride anion 1ΣC∞v
723 BeF+ Beryllium monofluoride cation 1ΣC∞v
724 BeCl beryllium monochloride 2ΣC∞v
725 MgF Magnesium monofluoride 2ΣC∞v
726 MgF- magnesium fluoride anion 1ΣC∞v
727 MgF+ magnesium fluoride cation 1ΣC∞v
728 CaF Calcium monofluoride 2ΣC∞v
729 MgCl magnesium monochloride 2ΣC∞v
730 MgCl- magnesium monochloride anion 1ΣC∞v
731 MgCl+ magnesium monochloride cation 1ΣC∞v
732 CaCl calcium monochloride 2ΣC∞v
733 CaBr Calcium monobromide   
734 BeCl- beryllium monochloride anion 1ΣC∞v
735 BeCl+ beryllium monochloride cation 1ΣC∞v
736 BF Boron monofluoride 1ΣC∞v
737 BF- Boron monofluoride anion 2ΠC∞v
738 BF+ Boron monofluoride cation 2ΣC∞v
739 AlF Aluminum monofluoride 1Σ+C∞v
740 AlF- Aluminum monofluoride anion 2ΠC∞v
741 AlF+ Aluminum monofluoride cation 2ΣC∞v
742 BCl boron monochloride 1ΣC∞v
743 BCl- boron monochloride anion 2ΠC∞v
744 BCl+ boron monochloride cation 2ΣC∞v
745 AlCl Aluminum monochloride 1ΣC∞v
746 AlCl- aluminum monochloride anion 2ΠC∞v
747 AlCl+ aluminum monochloride cation 2ΣC∞v
748 BBr Boron monobromide 1ΣC∞v
749 GaF Gallium monofluoride 1ΣC∞v
750 GaF+ Gallium monofluoride cation 2ΣC∞v
751 AlBr Aluminum monobromide   
752 GaCl Gallium monochloride 1ΣGC∞v
753 GaCl+ Gallium monochloride cation 2ΣC∞v
754 GaBr Gallium monobromide   
755 CF Fluoromethylidyne 2ΠC∞v
756 CF- carbon monofluoride anion 1ΣC∞v
757 CF+ carbon monofluoride cation 1ΣC∞v
758 CCl carbon monochloride 2ΠC∞v
759 CCl- carbon monochloride anion 3ΣC∞v
760 CCl+ carbon monochloride cation 1ΣC∞v
761 SiF silicon monofluoride 2ΠC∞v
762 SiF- silicon monofluoride anion 3ΣC∞v
763 SiF+ silicon monofluoride cation 1ΣC∞v
764 SiCl Clorosilylidyne 2ΠC∞v
765 SiCl- silicon monochloride anion 3ΣC∞v
766 SiCl+ silicon monochloride cation 1ΣC∞v
767 CBr Carbon monobromide 2ΠC∞v
768 GeF Germanium monofluoride 2ΠC∞v
769 GeF+ Germanium monofluoride cation 1ΣC∞v
770 GeCl Germanium monochloride 2ΠC∞v
771 GeCl+ Germanium monochloride cation   
772 SiBr Silicon monobromide 2ΠC∞v
773 SiBr+ Silicon monobromide cation   
774 NF nitrogen fluoride 3ΣC∞v
775 NF nitrogen fluoride 1ΣC∞v
776 NF- nitrogen monofluorine anion 2ΠC∞v
777 NF+ nitrogen monofluoirde cation 2ΠC∞v
778 NCl nitrogen monochloride 3ΣC∞v
779 NCl nitrogen monochloride 1ΣC∞v
780 NCl- nitrogen monochloride anion 2ΠC∞v
781 NCl+ nitrogen monochloride cation 2ΠC∞v
782 PF phosphorus monofluoride 3ΣC∞v
783 PF phosphorus monofluoride 1ΔC∞v
784 PF- phosphorus monofluoride anion 2ΠC∞v
785 PF+ phosphorus monofluoride cation 2ΠC∞v
786 PCl phosphorus chloride 3ΣC∞v
787 PCl phosphorus chloride 1ΣC∞v
788 PCl- phosphorus monochloride anion 2ΠC∞v
789 PCl+ phosphorus monochloride cation 2ΠC∞v
790 AsF Arsenic monofluoride 3ΣC∞v
791 AsF Arsenic monofluoride 1ΔC∞v
792 NBr nitrogen monobromide 3Σ-C∞v
793 AsCl Arsenic monochloride 3ΣC∞v
794 PBr Phosphorus monobromide   
795 FO Oxygen monofluoride 2ΠC∞v
796 FO- flourine oxide anion 1ΣC∞v
797 FO+ fluorine monoxide cation 3ΣC∞v
798 ClO Monochlorine monoxide 2ΠC∞v
799 ClO- chlorine monoxide anion 1ΣC∞v
800 ClO+ chlorine monoxide cation 3ΣC∞v
801 ClO+ chlorine monoxide cation 1ΣC∞v
802 SF Monosulfur monofluoride 2ΠC∞v
803 SF- sulfur monofluoride anion 1ΣC∞v
804 SF+ sulfur monofluoride cation 3ΣC∞v
805 SF+ sulfur monofluoride cation 1ΣC∞v
806 SCl sulfur monochloride 2ΠC∞v
807 SCl- sulfur monochloride anion 1ΣC∞v
808 SCl+ sulfur monochloride cation 3ΣgC∞v
809 SCl+ sulfur monochloride cation 1ΣC∞v
810 BrO Bromine monoxide 2ΠC∞v
811 BrO- Bromine monoxide anion 1ΣC∞v
812 BrO+ Bromine monoxide cation   
813 SeF Selenium monofluoride 2ΠC∞v
814 SBr Sulfur monobromide radical   
815 SBr+ Sulfur monobromide cation   
816 SeCl Selenium monochloride 2ΠC∞v
817 SeBr Selenium monobromide   
818 BrCl Bromine monochloride 1ΣC∞v
819 F2 Fluorine diatomic 1ΣgD∞h
820 F2- flourine diatomic anion 2ΣuD∞h
821 F2+ flourine diatomic cation 2ΠgD∞h
822 ClF Chlorine monofluoride 1Σ+C∞v
823 ClF- clorine monofluoride anion 2ΣC∞v
824 ClF+ clorine monofluoride cation 2ΠC∞v
825 Cl2 Chlorine diatomic 1ΣgD∞h
826 Cl2- chlorine diatomic anion 2ΣuD∞h
827 Cl2+ chlorine diatomic cation 2ΠgD∞h
828 BrF Bromine monofluoride 1ΣC∞v
829 BrF- bromine fluoride anion 2ΣC∞v
830 BrF+ bromine fluoride cation 2ΠC∞v
831 BrCl- bromine chloride anion 2ΣC∞v
832 BrCl+ bromine chloride cation 2ΠC∞v
833 Br2 Bromine diatomic 1ΣgD∞h
834 Br2- bromine diatomic anion 2ΣuD∞h
835 Br2+ bromine diatomic cation 2ΠgD∞h
836 HCF Fluoromethylene 1A'Cs
837 HCF Fluoromethylene 3A"Cs
838 HCCl Chloromethylene 1A'Cs
839 HCCl Chloromethylene 3A"Cs
840 HSiF fluorosilylene   
841 HSiCl Chlorosilylene   
842 HSiBr monobromosilylene   
843 CHBr bromomethylene 1A'Cs
844 CHBr bromomethylene 3A"Cs
845 HOF Hypofluorous acid 1A'Cs
846 DOCl Hypochlorous acid-d 1A'Cs
847 HOCl hypochlorous acid 1A'Cs
848 HOCl+ hypochlorous acid cation   
849 HOBr Hypobromous acid 1A'Cs
850 HOBr+ Hypobromous acid cation 2A"Cs
851 F2H+ Fluorine, protonated 1A'Cs
852 FHF- Hydrogen difluoride anion 1ΣgD∞h
853 ClFH+ Chlorine fluoride, F-protonated   
854 FClH+ Chlorine fluoride, Cl-protonated   
855 Cl2H+ Chlorine, protonated 1A'Cs
856 CH2Br bromomethyl radical 2A'Cs
857 CH2Br bromomethyl radical   
858 CH2F fluoromethyl radical 2ACs
859 CH2F+ fluoromethyl cation   
860 CH2Cl+ chloromethyl cation   
861 CH2Cl chloromethyl radical 2A'Cs
862 CH2Cl chloromethyl radical 2B1C2v
863 NH2F monofluoroamine 1A'Cs
864 NH2Cl chloramine 1A'Cs
865 CH3F+ methyl fluoride cation   
866 CD3F methylfluoride-d3 1A1C3v
867 CH3F Methyl fluoride 1A1C3v
868 CD3Cl methyl chloride d3 1A1C3v
869 CH3Cl Methyl chloride 1A1C3v
870 SiH3F monofluorosilane 1A1C3v
871 SiH3Cl chlorosilane 1A1C1
872 CH3Br methyl bromide 1A1C3v
873 GeH3F monofluorogermane   
874 GeH3Cl monochlorogermane   
875 SiH3Br bromosilane 1A1C3v
876 NH3Cl+ protonated monochloroammonia   
877 CH3ClH+ methyl chloride, protonated   
878 NH4Cl Ammonium chloride   
879 LiNe+ Lithium Neon cation   
880 Ne2 Neon diatomic 1ΣgD∞h
881 Ne2+ Neon diatomic cation 2ΣuD∞h
882 Ar2 Argon diatomic 1SgD∞h
883 Ar2+ Argon diatomic cation 2ΣuD∞h
884 Li3 Lithium trimer 2B2C2v
885 Li3+ Lithium trimer cation 1A1'D3h
886 C3 carbon trimer 1ΣgD∞h
887 C3 carbon trimer 1A1C2v
888 C3+ carbon trimer cation 2ΣuD∞h
889 SiC2 Silicon dicarbide   
890 C3H3 cyclopropenyl radical 2A'Cs
891 C3H3 Propargyl radical 2B1Cs
892 C3H3- Propargyl anion 1A'Cs
893 C3H3+ cyclopropenyl cation 1A1D3h
894 C3H3+ Propargyl cation 1A1C2v
895 C3H4 cyclopropene 1A1C2v
896 CH2CCH2 allene 1A1D2d
897 CH3CCH propyne 1A'C3v
898 C3H5 Allyl radical 2A2C2v
899 C3H5 Allyl radical 2A"Cs
900 C3H5+ Allyl cation 1A1C2v
901 CH3CHCH 1-propenyl radical 2A'Cs
902 C3H6 Cyclopropane 1A1'D3h
903 CH2CHCH3 Propene 1A'Cs
904 C3H7 n-Propyl radical 2A"C1
905 C3H7+ cyclopropane, protonated   
906 CH3CHCH3 Isopropyl radical 2AC2
907 CH3CHCH3+ Isopropyl cation 1AC2
908 C3H8 Propane 1A1C2v
909 SiH2(CH3)2 dimethylsilane 1A1C2v
910 Si3H8 trisilane   
911 LiCN lithium cyanide 1ΣC*V LiCN
912 LiCN lithium cyanide 1A'Cs
913 LiCN lithium cyanide 1ΣC*V LiNC
914 NaCN Sodium Cyanide 1ΣC∞v
915 NaCN Sodium Cyanide 1ACs
916 NaCN Sodium Cyanide 1ΣC∞v
917 KCN Potassium cyanide 1ΣC∞v
918 KCN Potassium cyanide 1ΣC∞v
919 KCN Potassium cyanide 1A'Cs
920 AlCN Aluminum monocyanide   
921 AlNC Aluminum isocyanide   
922 CN2 3H-Diazirin-3-ylidene 1A1C2v
923 CNN Diazocarbene   
924 NCN Cyanoimidogen 3ΣgD∞h
925 NCN Cyanoimidogen 1ΣgD∞h
926 N3 azide radical 2ΠgD∞h
927 N3- azide anion 1ΣGD∞h
928 N3+ azide cation 3ΣgD∞h
929 N3+ azide cation 3ΣC∞v
930 HCCN cyanomethylene 3A"Cs
931 HCCN cyanomethylene 3ΣC∞v
932 HCCN cyanomethylene   
933 HCNN diazomethyl radical   
934 HN3 hydrogen azide 1A'Cs
935 HN3+ Hydrazoic acid cation   
936 HNCNH diiminomethane 1AC2
937 CH2N2 diazirine 1A1C2v
938 CH2NN diazomethane 1A1C2v
939 NH2CN cyanamide 1A'Cs
940 NH2CN cyanamide 1A1C2v
941 HNNNH+ 1,2-Triazadienium   
942 NH2NN+ hydrazoic acid, protonated   
943 CH3CN Acetonitrile 1A1C3v
944 CH3CN- acetonitrile anion 2EC3v
945 CH3CN- acetonitrile anion 2A'Cs
946 CH3CN+ Acetonitrile cation 2A"Cs
947 CH3NC methyl isocyanide 1A1C3v
948 CHNCH2 2H-Azirine   
949 CHNHCH 1H-Azirine   
950 H2CCNH Ethenimine   
951 H2CNCH methyleneaminomethylene   
952 HCCNH2 Ethynamine   
953 HCNCH2+ 2H-Azirine cation   
954 HNCNH2+ diiminomethane, protonated 1A'Cs
955 NCNH3+ Cyanamide, protonated 1A1C3v
956 NH2CNH+ cyanamide, cn protonated   
957 NH3CN+ cyanamide, amine protonated   
958 CH2CHNH vinylazine 2A"CS cis
959 CH2CHNH vinylazine 2A"CS trans
960 CH3CHN methylmethaniminyl radical 2A'Cs
961 NHCHNH2 aminomethanimine 1AC1
962 C2H5N Aziridine 1A'C1
963 CH2CHNH2 aminoethene 1AC1
964 CH2NCH3 N-methylmethanimine 1A'Cs
965 CH3CHNH ethanimine 1A'CS NH up
966 CH3CHNH ethanimine 1A'CS NH down
967 C2H5NH+ Protonated Aziridine 1A1C2v
968 C2H6N+ aziridine, protonated 1A1C2v
969 NH2CH2NH2 diaminomethane 1A1C2v
970 CH3CH2NH2 Ethylamine 1A'Cs
971 CH3CH2NH2 Ethylamine   
972 CH3NHCH3 Dimethylamine 1A'Cs
973 CH3PHCH3 dimethylphosphine 1A'Cs
974 (CH3)2NH2+ dimethylammonium cation 1A1C2v
975 CH3CH2NH3+ ethylamine, protonated 1A'Cs
976 Li2O+ dilithium oxide cation 2ΠD∞h
977 Li2S dilithium sulfide 1ΣGD∞h
978 Li2S dilithium sulfide 1A1C2v
979 Na2S Sodium sulfide   
980 Na2S Sodium sulfide   
981 LiO2 Lithium dioxide   
982 NaO2 Sodium superoxide   
983 CCO Dicarbon monoxide 3ΣC∞v
984 CCO Dicarbon monoxide 1ΠC∞v
985 CNO- fulminate 1ΣC∞v
986 NCO isocyanato radical 2ΠC∞v
987 NCO- cyanate 1ΣC∞v
988 SCN thiocyanato radical 2ΠC∞v
989 SCN- thiocyanide anion 1ΣC∞v
990 BO2 Boron dioxide 2A'D∞h
991 BO2- Boron dioxide anion 1ΣgD∞h
992 BO2+ Boron dioxide cation 3ΣgD∞h
993 N2O Nitrous oxide 1ΣC∞v
994 N2O- Nitrous oxide anion 2A'Cs
995 N2O+ Nitrous oxide cation 2ΠC∞v
996 NNS Nitrogen sulfide 1ΣC∞v
997 PPO Phosphorus oxide phosphide 1ΣC∞v
998 CO2 Carbon dioxide 1ΣgD∞h
999 CO2- Carbon dioxide anion 2A1C2v
1000 CO2+ Carbon dioxide cation 2ΠgD∞h
1001 CO2+ Carbon dioxide cation 2ΠC∞v
1002 OCS Carbonyl sulfide 1ΣC∞v
1003 OCS+ Carbonyl sulfide cation 2ΠC∞v
1004 SiO2 silicon dioxide 1ΣgD∞h
1005 CS2 Carbon disulfide 1ΣgD∞h
1006 CS2- Carbon disulfide anion 2A1C2v
1007 CS2+ Carbon disulfide cation 2ΠD∞h
1008 SiS2 Silicon disulfide 1ΣGD∞h
1009 GeO2 Germanium dioxide 1ΣgD∞h
1010 OCSe Carbonyl selenide 1ΣC∞v
1011 SCSe Carbon sulfide selenide   
1012 GeS2 Germanium disulfide 1ΣGD∞h
1013 CSe2 Carbon diselenide 1A1D∞h
1014 NO2 Nitrogen dioxide 2A1C2v
1015 NO2- Nitrogen dioxide anion 1A1C2v
1016 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1017 NSO sulfinyl amidogen   
1018 PO2 Phosphorus dioxide 2A1C2v
1019 PO2- Phosphorus dioxide anion 1A1C2v
1020 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1021 SNO Nitrogen oxide sulfide   
1022 AsO2 Aresenic dioxide 2A1C2v
1023 O3 Ozone 1A1Cs
1024 O3- Ozone anion 2B1C2v
1025 O3+ Ozone cation 2A1C2v
1026 SO2 Sulfur dioxide 1A1C2v
1027 SO2- Sulfur dioxide anion 2B1C2v
1028 SO2+ Sulfur dioxide cation 2A1C2v
1029 SSO Disulfur monoxide 1A'Cs
1030 S3 Sulfur trimer 1A1C2v
1031 S3 Sulfur trimer   
1032 S3- Sulfur trimer anion 2B1C2v
1033 S3+ Sulfur trimer cation 2B2C2v
1034 SeO2 Selenium dioxide 1A1C2v
1035 SeO2+ Selenium dioxide cation 2A1C2v
1036 HCCO ketenyl radical 2ΠC∞v
1037 HCCO ketenyl radical 2A"Cs
1038 HCNO fulminic acid 1ΣC∞v
1039 HCNO fulminic acid 1A'Cs
1040 HNCO Isocyanic acid 1A'Cs
1041 HOCN cyanic acid 1A'Cs
1042 HNCS Isothiocyanic acid   
1043 HSCN thiocyanic acid 1A'Cs
1044 HCO2- formate anion 1A1C2v
1045 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1046 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1047 HCOO formate neutral radical 2A'Cs
1048 HOCO Hydrocarboxyl radical 1A'cis
1049 HOCO Hydrocarboxyl radical 1A'trans
1050 HOCO+ Hydrocarboxyl cation 1A'Cs
1051 HNO2 Nitrous acid 1A'Cs
1052 HNO2+ nitrous acid cation 2A'Cs
1053 O3H+ protonated ozone 1A'Cs
1054 O3H+ protonated ozone   
1055 SO2H+ protonated sulfur dioxide 1A'Cs
1056 C2H2O Oxirene 1A1C2v
1057 CH2CO Ketene 1A1C2v
1058 CH2CO+ Ketene cation 2B1C2v
1059 HCCOH ethynol 1A'Cs
1060 CH2CS Thioketene   
1061 Be(OH)2 Beryllium hydroxide   
1062 Be(OH)2 Beryllium hydroxide   
1063 Be(OH)2 Beryllium hydroxide   
1064 Mg(OH)2 Magnesium dihydroxide 1AgC2h
1065 Mg(OH)2 Magnesium dihydroxide 1AC2
1066 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1067 NH2NO Nitrosamide 1AC1
1068 CH2O2 Dioxirane 1A1C2v
1069 H2COO Dioxymethyl radical 2A'Cs
1070 H2COO+ dioxymethyl cation 2A'Cs
1071 HCOOH Formic acid 1A'Cs
1072 HCOOH Formic acid   
1073 H2O3 Hydrogen trioxide 1AC2
1074 HSSSH trisulfane 1AC2
1075 HSSSH trisulfane 1A'Cs
1076 NaOCH3 Sodium methoxide 1A1C3v
1077 CH2BOH hydroxy(methylene)borane 1A'Cs
1078 BH3CO Borane carbonyl 1A1C3v
1079 CH3BO Borane, methyloxo- 1A1C3v
1080 CH2CHO Vinyloxy radical 2A"Cs
1081 CH2COH+ ketene, protonated   
1082 CH3CO Acetyl radical 2A'Cs
1083 CH3CO- Acetyl anion 1A'Cs
1084 CH3CO+ acetyl cation 1A1C3v
1085 CH2NOH formaldoxime 1A'Cs
1086 CH3NO nitrosomethane 1A'Cs
1087 CHONH2 formamide 1A'Planar
1088 CHONH2 formamide 1ANon-Planar
1089 CNOH3 1,2-oxaziridine 1AC1
1090 HOCHNH hydroxymethylimine 1A'CS H all up
1091 HOCHNH hydroxymethylimine 1A'CS OH down
1092 HOCHNH hydroxymethylimine 1A'CS CH up
1093 CHSNH2 thioformamide   
1094 NHCHSH Methanimidothioic acid   
1095 CH2OOH CH2OOH radical 2AC1
1096 CH3OO methylperoxy radical 2A"Cs
1097 CH3OO- methylperoxy anion 1A'Cs
1098 CH3OO+ methylperoxy cation 1A'Cs
1099 C2H4O Ethylene oxide 1A1C2v
1100 C2H4O+ ethylene oxide cation   
1101 CH2CHOH ethenol 1A'Cs
1102 CH3CHO Acetaldehyde 1A'Cs
1103 CH3CHO+ acetaldehyde cation   
1104 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1105 C2H4S Thiirane 1A1C2v
1106 CH2CHSH Ethenethiol   
1107 CH3CHS Thioacetaldehyde 1A'C1
1108 H2CONH2+ protonated formamide 1A'Cs
1109 NH2CHOH+ Formamide, O-protonated   
1110 CH2(OH)2 methanediol 1AC2
1111 CH3SSH Hydrogen methyl disulfide   
1112 HSCH2SH Methanedithiol   
1113 H2OH2CO water formaldehyde dimer 1AC1
1114 C2H4OH+ ethylene oxide, protonated 1A'Cs
1115 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1116 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1117 CH3CH2O Ethoxy radical 2A'Cs
1118 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1119 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1120 CH3OCH2 methoxymethyl radical 2AC1
1121 NH2CH2OH aminomethanol   
1122 CH3CH2OH Ethanol 1A'Cs
1123 CH3OCH3 Dimethyl ether 1A1C2v
1124 CH3CH2SH ethanethiol 1A'Cs
1125 CH3CH2SH ethanethiol 1AC1
1126 CH3SCH3 Dimethyl sulfide 1A1C2v
1127 CH3SCH3+ dimethyl sulfide cation   
1128 CH3SeCH3 dimethylselenide 1A1C2v
1129 CH3OHH2O methanol water dimer 1A'C1
1130 H2OCH3OH water methanol dimer 1AC1
1131 CNF iso cyanogen fluoride 1ΣC∞v
1132 FCN Cyanogen fluoride 1ΣC∞v
1133 ClCN chlorocyanogen 1ΣC∞v
1134 BrCN Cyanogen bromide 1ΣC∞v
1135 FBO Boron monofluoride monoxide   
1136 BeF2 Beryllium fluoride 1ΣgD∞h
1137 MgF2 Magnesium fluoride 1ΣgD∞h
1138 BeCl2 Beryllium chloride 1ΣgD∞h
1139 MgCl2 Magnesium dichloride 1ΣgC2v
1140 CaCl2 Calcium Chloride 1ΣgD∞h
1141 BeBr2 Beryllium bromide   
1142 CaBr2 Calcium dibromide   
1143 CaF2 Calcium difluoride 1ΣgC2v
1144 FCO Carbonyl fluoride 2A'Cs
1145 FCO+ Carbonyl fluoride cation 1ΣC∞v
1146 ClCO carbonyl monochloride 2A'Cs
1147 BF2 Boron difluoride radical 2A1C2v
1148 FNO Nitrosyl fluoride 1A'Cs
1149 ClNO Nitrosyl chloride 1A'Cs
1150 FNS Thionitrosyl fluoride 1A'Cs
1151 FSN Thiazyl fluoride 1A'Cs
1152 OPCl Phosphorus oxychloride   
1153 BrNO Nitrosyl bromide 1A'Cs
1154 CF2 Difluoromethylene 1A1D∞h
1155 CF2 Difluoromethylene 3B1C2v
1156 CF2- Difluoromethylene anion 2B1C2v
1157 CF2+ Difluoromethylene cation 2A1C2v
1158 CFCl chlorofluoromethylene 1A'Cs
1159 SiF2 Silicon difluoride 1A1C2v
1160 SiF2 Silicon difluoride 3B1C2v
1161 SiF2+ Silicon difluoride cation 2A1C2v
1162 CCl2 dichloromethylene 1A1C2v
1163 CCl2- dichloromethylene anion 2B1C2v
1164 CCl2+ dichloromethylene cation 2A1C2v
1165 SiCl2 Dichlorosilylene 1A1C2v
1166 GeF2 Germanium difluoride 1A1C2v
1167 GeCl2 Germanium dichloride 1A1C2v
1168 CBr2 dibromomethylene 1A1C2v
1169 CBr2 dibromomethylene 3B1C2v
1170 FOO Dioxygen monofluoride radical 2A"Cs
1171 FOO+ Fluorine dioxide cation   
1172 ClOO chloroperoxy radical 2A"Cs
1173 ClOO+ chloroperoxy cation 1A'Cs
1174 OClO Chlorine dioxide 2B1D∞h
1175 OClO- Chlorine dioxide anion 1A'Cs
1176 OClO+ Chlorine dioxide cation 1A1C2v
1177 ClSO Sulfur chloride oxide 2A"Cs
1178 ClS2 Sulfur chloride 2A"Cs
1179 BrOO Bromine dioxide   
1180 OBrO Bromine dioxide radical 2B1C2v
1181 NF2 Difluoroamino radical 2B1C2v
1182 NF2+ Difluoroamino cation 1A1C2v
1183 PF2 Phosphorus difluoride   
1184 PF2+ Phosphorus difluoride cation   
1185 FClO chlorosyl fluoride 1A'Cs
1186 F2O Difluorine monoxide 1A1C2v
1187 ClOF Chlorine hypofluorite 1A'Cs
1188 SF2 sulfur difluoride 1A1C2v
1189 SF2- sulfur difluoride anion 2A'Cs
1190 SF2- sulfur difluoride anion 2ΠD∞h
1191 SF2+ sulfur difluoride cation 2B1C2v
1192 Cl2O Dichlorine monoxide 1A1C2v
1193 SCl2 Sulfur dichloride 1A1C2v
1194 SeF2 Selenium difluoride   
1195 BrOCl Bromine hypochlorite 1A'Cs
1196 SeCl2 Selenium Dichloride   
1197 SBr2 Sulfur dibromide   
1198 SeBr2 Selenium dibromide   
1199 BrOBr Bromine oxide 1A1C2v
1200 F3- trifluoride anion 1ΣgD∞h
1201 Cl3- trichloride anion 1ΣgD∞h
1202 Br3- tribromide anion   
1203 SFCl Sulfur chloride fluoride   
1204 HCCF Fluoroacetylene 1ΣC∞v
1205 HCCF+ fluoroacetylene cation 2ΠC∞v
1206 HCCCl Chloroacetylene 1ΣC∞v
1207 HCCBr bromoacetylene 1ΣC∞v
1208 HFCO formyl fluoride 1A'Cs
1209 HFCO+ formyl fluoride cation 2A'Cs
1210 COHCl Formyl chloride 1A'Cs
1211 COHBr Formyl bromide 1A'Cs
1212 BHF2 Difluoroborane 1A1C2v
1213 BHCl2 Borane, dichloro- 1A1C2v
1214 CHCl2 dichloromethyl radical 2B1C2v
1215 CHCl2 dichloromethyl radical 2A'Cs
1216 CHF2 difluoromethyl radical 2ACs
1217 CHF2+ difluoromethyl cation   
1218 CHFCl Chlorofluoromethyl radical   
1219 CHFCl+ Chlorofluoromethyl cation   
1220 CHCl2+ dichloromethyl cation   
1221 CHBr2 dibromomethyl radical   
1222 HOClO Chlorous acid 1AC1
1223 NHF2 difluoramine   
1224 NHCl2 dichloroamine   
1225 CH2F2 Methane, difluoro- 1A1C2v
1226 CH2FCl fluorochloromethane 1A'Cs
1227 SiH2F2 difluorosilane   
1228 CH2Cl2 Methylene chloride 1A1C2v
1229 CH2BrF Methane, bromofluoro- 1A'Cs
1230 CH2BrCl Methane, bromochloro- 1A'Cs
1231 CH2Br2 dibromomethane 1A1C2v
1232 SiH2Cl2 dichlorosilane 1A1C2v
1233 CH3MgBr Methyl Magnesium Bromide   
1234 CH2CHF Ethene, fluoro- 1A'Cs
1235 C2H3Cl Ethene, chloro- 1A'Cs
1236 C2H3Br vinyl bromide 1A'Cs
1237 CH2FOH fluoromethanol   
1238 CH3OCl methyl hypochlorite 1A'Cs
1239 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1240 CHClCH3 1-chloroethyl radical 2AC1
1241 C2H5F fluoroethane 1A'Cs
1242 CH3CH2Cl Ethyl chloride 1A'Cs
1243 C2H5Br Ethyl bromide 1A'Cs
1244 KrF2 Krypton difluoride 1ΣGD∞h
1245 B4H10 Tetraborane(10) 1A1C2v
1246 C4 Carbon tetramer 3ΣgD∞h
1247 C4 Carbon tetramer   
1248 C4+ Carbon tetramer cation 2ΠgD∞h
1249 C4H2 Diacetylene 1ΣgD∞h
1250 C4H2+ diacetlyene cation 2ΠgD∞h
1251 C2H3CCH 1-Buten-3-yne 1A'C1
1252 C4H4 cyclobutadiene 1AgD2h
1253 C4H4 cyclobutadiene 1A1gD4h
1254 C4H4 Tetrahedrane   
1255 H2CCCCH2 Butatriene 1AgD2h
1256 C4H6 1-Methylcyclopropene 1AC1
1257 C4H6 Cyclobutene 1A1C2v
1258 C4H6 Methylenecyclopropane 1A1C2v
1259 CH2CCHCH3 1,2-Butadiene 1A'C1
1260 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1261 CH3CCCH3 2-Butyne 1A1'D3h
1262 CHCCH2CH3 1-Butyne 1A'Cs
1263 CH3CHCHCH2 methylallyl radical 2A"Cs
1264 C4H8 methylcyclopropane 1A'Cs
1265 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1266 CH2CHCH2CH3 1-Butene 1AC1
1267 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1268 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1269 Al(CH3)3 trimethyl aluminum 1A'C3h
1270 C(CH3)3 Tert-butyl radical 2A"C3v
1271 CH2CH(CH3)2 Isobutyl radical 2A'C1
1272 CH3CHCH2CH3 2-Butyl radical 1AC1
1273 CH3CH(CH3)CH3 Isobutane 1A1C3v
1274 CH3CH2CH2CH3 Butane 1AgAnti
1275 CH3CH2CH2CH3 Butane 1AGauche
1276 SiH(CH3)3 trimethylsilane 1A1C3v
1277 Li3N trilithium nitride 1A'D3h
1278 Li3N trilithium nitride 1A1C3v
1279 C2N2 Cyanogen 1ΣgD∞h
1280 C2N2+ Cyanogen cation 2ΠgD∞h
1281 P4 Phosphorus tetramer 1A1Td
1282 As4 Arsenic tetramer 1A1Td
1283 HCCCN Cyanoacetylene 1ΣC∞v
1284 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1285 H2CNCN cyanamide, methylene   
1286 HNCCNH Ethenediimine   
1287 C3H3N acrylonitrile 1A'Cs
1288 C3H3N+ acrylonitrile cation 2A"Cs
1289 CH3N3 methyl azide 1A'Cs
1290 NH2CCNH2 Diaminoacetylene 1AC2
1291 NH2CCNH2 Diaminoacetylene 1A1D2d
1292 NH2CH2CN Aminoacetonitrile 1A'Cs
1293 CH3NHN2+ methyl azide, protonated 1AC1
1294 C2H5CN ethyl cyanide 1A'Cs
1295 CH5N3 Guanidine 1AC1
1296 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1297 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1298 H2NCHCHNH2 diaminoethylene   
1299 CH6N3+ guanidinium 1A1'D3h
1300 CH6N3+ guanidinium 1A1D3
1301 C3H7N Cyclopropylamine 1A'C1
1302 CH7N3 triaminomethane   
1303 C4H8 cyclobutane 1A1D2d
1304 C2H8N2 Ethylenediamine 1AgC2h
1305 CH3NHNHCH3 dimethyl hydrazine 1AC2
1306 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1307 N(CH3)3 Trimethylamine 1A1C3v
1308 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1309 P(CH3)3 trimethylphosphine 1A1C3v
1310 N(SiH3)3 trisilylamine   
1311 As(CH3)3 trimethyl arsine 1A1C3v
1312 (CH3)3NH+ protonated trimethyl amine   
1313 C3H7NH3+ n-propylamine, protonated 1A'Cs
1314 Li2O2 dilithium dioxide   
1315 Na2O2 disodium dioxide   
1316 K2O2 dipotassium dioxide   
1317 C3O Tricarbon monoxide 1ΣC∞v
1318 B2O2 Diboron dioxide 1ΣgD∞h
1319 ONNO NO dimer 1Agtrans C2H
1320 ONNO NO dimer 1A1cis C2V
1321 S2N2 Disulfur dinitride 1AGD2h
1322 CO3-- carbonate 1A1'D3h
1323 CS3-- Carbonotrithioate   
1324 NO3 Nitrogen trioxide 2A1'all bonds equal
1325 NO3- nitrate anion 1A1'D3h
1326 NO3+ nitrogen trioxide cation 1A1C2v
1327 NO3+ nitrogen trioxide cation 1A1'D3h
1328 SO3 Sulfur trioxide 1A1'D3h
1329 SO3- Sulfur trioxide anion 2A1pyramidal
1330 SO3- Sulfur trioxide anion 2A2"planar
1331 SO3-- Sulfate dianion   
1332 SO3+ Sulfur trioxide cation 2A2'D3h
1333 SeO3 selenium trioxide 1A1'D3h
1334 S4 Sulfur tetramer   
1335 S4 Sulfur tetramer   
1336 S4 Sulfur tetramer   
1337 HCO3- bicarbonate anion   
1338 HNO3 Nitric acid 1A'Cs
1339 HSO3 Hydroxysulfonyl radical 2AC1
1340 NH2NO2 nitramide 1A'Cs
1341 C3H2O Propadienal   
1342 C3H2O Propadienal   
1343 C2H2O2 Ethanedial 1AgC2h
1344 C2H2O2+ Ethanedial cation 2AGC2h
1345 H2CO3 Carbonic acid 1A1C2v
1346 H2NO3+ Nitric Acid, Protonated 1A1C2v
1347 H2SO3 Sulfurous acid 1A'Cs
1348 H2SO3 Sulfurous acid 1A'Cs
1349 CH3NCO methylisocyante   
1350 HOCH2CN cyanomethanol   
1351 CH3COO- acetate anion 1A'eclipsed
1352 CH3NO2 Methane, nitro- 1A'Cs
1353 CH3ONO Methyl nitrite 1A'C1
1354 NH2COOH Carbamic acid 1A'Cs
1355 NH2COOH Carbamic acid 1AC1
1356 H3BO3 Boric acid 1A'C3h
1357 H3AlO3 Aluminum hydroxide   
1358 H3CO3+ carbonic acid, protonated 1A'C3h
1359 C3H4O 2-Propyn-1-ol 1A'Cs
1360 C3H4O allenol 1A'Cs
1361 C3H4O Cyclopropanone 1A1C2v
1362 C3H4O Methylketene 1A'Cs
1363 CH2CHCHO Acrolein 1A'Cs
1364 CH2CHCHO Acrolein   
1365 NH2CONH2 Urea 1AC2
1366 NH2CONH2 Urea 1A'Cs
1367 NH2CONH2 Urea 1A1C2v
1368 NH2CONH2+ Urea cation 2A2C2
1369 NH2CSNH2 Thiourea 1AC2
1370 C2H4O2 1,3-dioxetane 1AgD2h
1371 CH3COOH Acetic acid 1A'Cs
1372 CH3OCHO methyl formate 1A'Cs
1373 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1374 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1375 NH3COOH+ protonated Carbamic acid 1A'Cs
1376 H2OHCOOH Water formic acid dimer 1 1AC1
1377 H2OHCOOH Water formic acid dimer 2 1AC1
1378 HCOOHH2O Formic acid water dimer 1AC1
1379 HOCH2OOH hydroxy methyl peroxide 1AC1
1380 CH3COCH2 Acetonyl radical 2A"Cs
1381 CH2C(OH)NH2 1-amino vinyl alchohol   
1382 CH3C(OH)=NH Ethaninidic acid   
1383 CH3CHNOH Acetaldoxime 1A'CS trans
1384 CH3CHNOH Acetaldoxime 1A'CS cis
1385 CH3CONH2 Acetamide 1A'C1
1386 HCONHCH3 N-methylformamide 1A'CS cis
1387 HCONHCH3 N-methylformamide 1A'CS trans
1388 CH3CSNH2 Ethanethioamide   
1389 CH5N2O+ urea, N-protonated 1A'Cs
1390 H2NCOHNH2+ urea, protonated 1A'Cs
1391 C2H5OO ethylperoxy radical 2A'Cs
1392 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1393 C3H5OH Cyclopropanol 1AC1
1394 C3H6O 2-Propen-1-ol 1AC1
1395 C3H6O Acetone enol 1A'Cs
1396 C3H6O Oxetane 1A1C2v
1397 C3H6O Oxetane 1A'Cs
1398 C3H6O Propylene oxide 1AC1
1399 CH3CH2CHO Propanal 1A'Cs
1400 CH3COCH3 Acetone 1A1C2v
1401 CH3COCH3- acetone anion 2A'Cs
1402 C3H6S Thietane 1A'Cs
1403 C3H6S Thiirane, methyl- 1AC1
1404 CH3CSCH3 Thioacetone 1A1C2v
1405 C2H6O2 1,2-Ethanediol 1AgC2h
1406 CH3OOCH3 dimethylperoxide 1AgC2h
1407 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1408 CH3SSCH3 Disulfide, dimethyl 1AC2
1409 CH3COHCH3+ acetone, protonated   
1410 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1411 C3H7OH 1-Propanol 1A'Cs
1412 C3H7OH 1-Propanol   
1413 CH3CHOHCH3 Isopropyl alcohol 1AC1
1414 CH3OC2H5 Ethane, methoxy- 1A'Cs
1415 C3H7SH 1-Propanethiol 1A'Cs
1416 CH3CHSHCH3 2-Propanethiol 1A'Cs
1417 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1418 H2OCH3OCH3 water dimethylether dimer 1AC1
1419 Li2F2 Lithium fluoride dimer   
1420 Na2Cl2 Disodium dichloride 1AgC2h
1421 C2F2 difluoroacetylene 1ΣgD∞h
1422 C2Cl2 dichloroacetylene 1ΣgC2h
1423 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1424 FNO2 Nitryl fluoride 1A1C2v
1425 FONO Nitrosyl hypofluorite 1A'CS cis
1426 ClNO2 Nitryl chloride 1A1C2v
1427 ClONO chlorine nitrite 1A'CS cis
1428 BrONO Bromine nitrite 1A'CS trans
1429 N2F2 (Z)-Difluorodiazene 1A1C2v
1430 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1431 CF2O Carbonic difluoride 1A1C2v
1432 CF2O+ Carbonic difluoride cation   
1433 COFCl Carbonic chloride fluoride 1A'Cs
1434 CCl2O Phosgene 1A1C2v
1435 Cl2CS Thiophosgene 1A1C2v
1436 COBr2 Carbonic dibromide 1A1C2v
1437 BF3 Borane, trifluoro- 1A'D3h
1438 BF3- Borane, trifluoro- anion 2A1D3h
1439 BF3- Borane, trifluoro- anion 2A1C3v
1440 BF3+ boron trifluoride cation 2A2'D3h
1441 BF3+ boron trifluoride cation 2B2C2v
1442 BF3+ boron trifluoride cation   
1443 AlF3 Aluminum trifluoride 1A1'D3h
1444 BClF2 Chlorodifluoroborane   
1445 AlF2Cl Aluminum chloride difluoride 1A1C2v
1446 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1447 BCl3 Borane, trichloro- 1A1'D3h
1448 BCl3+ Boron Trichloride cation   
1449 GaF3 Gallium trifluoride 1A1'D3h
1450 AlCl3 Aluminum trichloride 1A1'D3h
1451 GaCl3 Gallium trichloride 1A1'D3h
1452 BBr3 Boron tribromide 1A1'D3h
1453 ClO3- chlorate anion 1A1C3v
1454 BrO3- Bromate anion   
1455 CF3 Trifluoromethyl radical 2A1C3v
1456 CF3- Trifluoromethyl anion 1A1C3v
1457 CF3+ Trifluoromethyl cation 1A1'D3h
1458 CF2Cl difluorochloromethyl radical   
1459 SiF3 Silicon trifluoride radical 2A1C3v
1460 SiF3+ Silicon trifluoride cation 1A1'D3h
1461 CFCl2 dichlorofluoromethyl radical   
1462 CCl3 Trichloromethyl radical 2A1C3
1463 CCl3- Trichloromethyl anion 1A1C3v
1464 CCl3+ Trichloromethyl cation 1A1'D3h
1465 SiCl3 trichlorosilyl radical 2A1C3v
1466 SiCl3+ trichlorosilyl cation 1A1'D3h
1467 CBr3 tribromomethyl radical   
1468 FOOF Perfluoroperoxide 1AC2
1469 ClO2F Chloryl fluoride 1A'Cs
1470 F2SO Thionyl Fluoride 1A'Cs
1471 ClOOCl Dichlorine dioxide 1AC2
1472 FSSF Difluorodisulfane 1AC2
1473 S2F2 Thio-thionyl fluoride 1A'Cs
1474 SOCl2 thionyl chloride 1A'Cs
1475 SSCl2 Thiothionyl chloride   
1476 SeOCl2 selenium oxychloride 1A'Cs
1477 NF3 Nitrogen trifluoride 1A1C3v
1478 NF3- Nitrogen trifluoride anion 2A1C3v
1479 NF3- Nitrogen trifluoride anion 2ACs
1480 NF3+ Nitrogen trifluoride cation 2A1C3v
1481 PF3 Phosphorus trifluoride 1A1C3v
1482 NCl3 nitrogen trichloride 1A1C3v
1483 AsF3 Arsenic trifluoride 1A1C3v
1484 PCl3 Phosphorus trichloride 1A1C3v
1485 AsCl3 Arsenous trichloride 1A1C3v
1486 NBr3 Nitrogen Tribromide 1A1C3v
1487 PBr3 Phosphorus tribromide 1A1C3v
1488 AsBr3 Arsenic tribromide   
1489 ClSSCl Disulfur dichloride 1AC2
1490 SF3 Sulfur trifluoride 2A'Cs
1491 ClF3 Chlorine trifluoride 1A1'D3h
1492 ClF3 Chlorine trifluoride 1A1C2v
1493 BrF3 Bromine trifluoride 1A1C2v
1494 HClO3 Chloric Acid 1A'Cs
1495 HClO3 Chloric Acid 1AC1
1496 CHF3 Methane, trifluoro- 1A1C3v
1497 CHF2Cl difluorochloromethane 1A'Cs
1498 SiHF3 trifluorosilane   
1499 CHFCl2 fluorodichloromethane 1A'Cs
1500 CDCl3 trichloromethane-d 1A1C3v
1501 CHCl3 Chloroform 1A1C3v
1502 CHBrF2 Methane, bromodifluoro- 1A'Cs
1503 SiHCl3 Trichlorosilane 1A1C3v
1504 CHFClBr fluorochlorobromomethane 1AC1
1505 CHBrCl2 Methane, bromodichloro- 1A'Cs
1506 CHBr2F dibromofluoromethane   
1507 CHClBr2 Methane, dibromochloro- 1A'Cs
1508 CHBr3 bromoform 1A1C3v
1509 NF3H+ protonated nitrogen trifluoride 1A1C3v
1510 AsF3H+ Arsenic trifluoride, protonated   
1511 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1512 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1513 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1514 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1515 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1516 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1517 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1518 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1519 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1520 C2H2Br2 1,1-dibromoethene   
1521 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1522 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1523 CH3COF Acetyl fluoride 1A'NULL
1524 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1525 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1526 CH3COCl Acetyl Chloride 1A'Cs
1527 C2H4F2 1,2-difluoroethane 1AgC2H anti
1528 C2H4F2 1,2-difluoroethane 1AC2 gauche
1529 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1530 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1531 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1532 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1533 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1534 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1535 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1536 CH2BrCH2Cl 1-bromo-2-chloroethane   
1537 CH2BrCH2Cl 1-bromo-2-chloroethane   
1538 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1539 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1540 CH2CHCH2F Allyl Fluoride   
1541 CH2CHCH2F Allyl Fluoride   
1542 CH3CHCHF trans-1-Fluoro-1-propene   
1543 C3H5Cl 1-Propene, 3-chloro- 1AC1
1544 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1545 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1546 CH2FCH2OH 2-fluoroethanol   
1547 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1548 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1549 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1550 CH2FCH2CH3 1-Fluoropropane   
1551 CH3CHFCH3 2-Fluoropropane 1A'Cs
1552 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1553 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1554 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1555 CH3CH2CH2Br n-propyl bromide 1A'Cs
1556 CH3CHBrCH3 i-propyl bromide 1A'Cs
1557 B5H9 pentaborane9   
1558 C5H5 cyclopentadienyl radical 2E1"D5h
1559 C5H5 cyclopentadienyl radical 2B1C2v
1560 C5H5- cylopentadienyl anion 1A1'D5h
1561 C5H6 1,3-Cyclopentadiene 1A1C2v
1562 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1563 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1564 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1565 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1566 C5H6 Cyclopropylacetylene 1A'C1
1567 C5H6 Propellane 1A1D3h
1568 C5H7 1,3-pentadienyl radical 2B1C2v
1569 C5H7 cyclopentenyl radical 2A2C2v
1570 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1571 C5H8 1,2-Pentadiene 1A'C1
1572 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1573 C5H8 1,3-Pentadiene, (E)- 1A'C1
1574 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1575 C5H8 1,4-Pentadiene 1AC2
1576 C5H8 1-pentyne 1A'Cs
1577 C5H8 2,3-Pentadiene 1AC1
1578 C5H8 Bicyclo[1.1.1]pentane   
1579 C5H8 Cyclobutane, methylene- 1A'Cs
1580 C5H8 Cyclopentene 1A'Cs
1581 C5H8 Ethenylcyclopropane 1A'Cs
1582 CH3CCCH2CH3 2-Pentyne   
1583 C5H10 1-Butene, 2-methyl- 1AC1
1584 C5H10 2-Butene, 2-methyl- 1A'Cs
1585 C5H10 2-Pentene, (E)- 1A'Cs
1586 C5H10 2-Pentene, (Z)- 1AC1
1587 C5H10 Cyclopentane 1AC1
1588 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1589 CH2CHCH2CH2CH3 1-pentene 1AC1
1590 C5H11 2-Methylbut-2-yl radical 1AC1
1591 C5H12 Butane, 2-methyl- 1AC1
1592 C5H12 Pentane 1A1C2v
1593 C5H12 Propane, 2,2-dimethyl- 1A1Td
1594 Si(CH3)4 tetramethylsilane 1A1Td
1595 N2O3 Dinitrogen trioxide 1A'Cs
1596 C3H2N2 Malononitrile 1A1Cs
1597 CH2N4 1H-Tetrazole 1A'Cs
1598 C3H3N2 imidazolyl radical 2B1C2v
1599 C3H3N2- imidizolyl anion 1A1C2v
1600 C4H4N pyrrolide radical 2A2C2v
1601 C4H4N- pyrrolide anion 1A1C2v
1602 C3H4N2 1H-Imidazole 1A'Cs
1603 C3H4N2 1H-Pyrazole 1A'Cs
1604 C3H4N2 2H-Imidazole 1A1C2v
1605 C3H4N2 4H-Imidazole 1A'Cs
1606 C4H5N (E)-2-Butenenitrile 1A'Cs
1607 C4H5N (Z)-2-Butenenitrile 1A'Cs
1608 C4H5N 2H-pyrrole 1A'Cs
1609 C4H5N 3H-pyrrole 1A'Cs
1610 C4H5N Cyclopropanecarbonitrile 1A'Cs
1611 C4H5N Pyrrole 1A1C2v
1612 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1613 C4H6N+ pyrrole, beta-protonated 1A'Cs
1614 C4H6N+ pyrrole, protonated 1A1C2v
1615 C3H6N2 3-Aminopropionitrile 1A'Cs
1616 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1617 CH3CH2CH2CN Butanenitrile 1A'Cs
1618 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1619 C5H8 Spiropentane 1A1D2d
1620 C4H9N Cyclobutylamine 1A'Cs
1621 C4H9N Pyrrolidine 1A'Cs
1622 C3H10N2 1,2-Diaminopropane 1AC1
1623 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1624 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1625 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1626 NH(C2H5)2 diethylamine 1A'Cs
1627 NC4H12+ tetramethyl ammonium cation 1A1Td
1628 C3O2 Carbon suboxide 1ΣGD∞h
1629 C3O2+ Carbon suboxide cation 2ΠUD∞h
1630 B2O3 diboron trioxide   
1631 B2O3 diboron trioxide   
1632 MgCO3 Magnesium Carbonate 1A1C2v
1633 BeCO3 Beryllium Carbonate 1A1C2v
1634 CaCO3 Calcium Carbonate 1A1C2v
1635 ONONO Nitrosyl nitrite 1A1C2v
1636 PO4--- phosphate 1A1Td
1637 SO4-- sulfate 1A1Td
1638 HOONO2 peroxy nitric acid 1AC1
1639 HSO4- bisulfate anion 1A'Cs
1640 C3H2O2 Propiolic acid 1A'Cs
1641 CHOCOOH oxo acetic acid 1A'Cs
1642 CHOOCHO diformyl ether   
1643 H2SO4 Sulfuric acid 1AC1
1644 H2SeO4 Selenic acid 1AC2
1645 C3H3NO Isoxazole 1A'Cs
1646 C3H3NO Oxazole 1A'Cs
1647 C3H3NS Thiazole   
1648 CH3C(O)OO acetyl peroxy radical 1A'Cs
1649 CH3NO3 Methyl nitrate 1A'Cs
1650 H3PO4 Phosphoric Acid 1AC3
1651 C4H4O Furan 1A1C2
1652 CH3COCCH 3-butyn-2-one 1A'Cs
1653 C4H4S Thiophene 1A1C2v
1654 C4H4Se selenophene   
1655 C3H4O2 β–Propiolactone 1A'Cs
1656 C3H4O2 2-Propenoic acid 1A'Cs
1657 C3H4O2 Methyl glyoxal 1A'Cs
1658 C3H4O2 propanedial 1AC1
1659 C3H4O2 propenalol 1A'Cs
1660 C2H4O3 1,2,3-trioxolane 1A'Cs
1661 C2H4O3 trioxolane124 1AC2
1662 HOCH2COOH Hydroxyacetic acid 1ACs
1663 CH2CHCONH2 Acrylamide 1ACs
1664 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1665 CH3OCH2CN Methoxyacetonitrile 1AC1
1666 CH5N3S Hydrazinecarbothioamide 1AC1
1667 H2NCH2COOH Glycine 1A'Cs
1668 CH3SO2NH2 methanesulfonamide 1A'Cs
1669 C4H6O cis-2-butenal 1ACs
1670 C4H6O Cyclobutanone 1A1C2v
1671 C4H6O Furan, 2,3-dihydro- 1AC1
1672 C4H6O Furan, 2,5-dihydro- 1A1Cs
1673 CH2CHOCHCH2 Vinyl ether 1A1C2v
1674 CH2CHOCHCH2 Vinyl ether 1AC1
1675 CHOCHCHCH3 2-Butenal 1A'Cs
1676 C4H6S Thiophene, 2,3-dihydro- 1AC1
1677 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1678 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1679 CH2CHSCHCH2 Divinyl sulfide   
1680 C2H6N2O Urea, methyl- 1AC1
1681 C3H6O2 1,3-Dioxolane 1AC2
1682 CH3CH2COOH Propanoic Acid 1A'Cs
1683 CH3COOCH3 methyl acetate 1A'Cs
1684 HCOOC2H5 Ethyl formate 1A'Cs
1685 C2H6O2S Dimethyl sulfone 1A1C2v
1686 CH3SSSCH3 dimethyl trisulfide 1AC2
1687 C3H7NO dimethylformamide 1A'Cs
1688 C3H7NO Propanamide 1A'C1
1689 C2H3OC2H5 Ethene, ethoxy- 1AC1
1690 C4H8O Cyclobutanol 1A'C1
1691 C4H8O Furan, tetrahydro- 1AC2
1692 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1693 CH3COCH2CH3 2-Butanone 1A'Cs
1694 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1695 CHOCH2CH2CH3 Butanal 1A'Cs
1696 C4H8S Thiophene, tetrahydro- 1AC1
1697 C3H8O2 1,3-Propanediol 1A1C1
1698 C3H8O2 1,3-Propanediol 1AC1
1699 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1700 C3H8O2 Methane, dimethoxy- 1AC2
1701 C3H8O2 Methane, dimethoxy- 1A1C2v
1702 C3H8O2 Propylene glycol 1AC1
1703 C3H8S2 1,3-Propanedithiol 1A1C1
1704 C4H10O 1-Butanol 1A'Cs
1705 C4H10O 1-Propanol, 2-methyl- 1AC1
1706 C4H10O 2-Butanol, (.+/-.)- 1AC1
1707 C4H10O Ethanol, 1,1-dimethyl- 1A'Cs
1708 C4H10O Ethoxy ethane 1A1C2v
1709 C4H10O Methyl propyl ether 1AC1
1710 C4H10O Propane, 2-methoxy- 1A'Cs
1711 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1712 C2H5SC2H5 Diethyl sulfide 1A1C2v
1713 C4H9SH 1-Butanethiol   
1714 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1715 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1716 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1717 FNO3 Fluorine nitrate 1A'Cs
1718 ClONO2 Chlorine nitrate 1A'Cs
1719 BrONO2 Bromine nitrate 1A'Cs
1720 ClO4- perchlorate anion 1A1Td
1721 BF4- tetrafluoroboron anion 1A1Td
1722 ClFO3 Perchloryl fluoride 1A1Cs
1723 SO2F2 Sulfuryl fluoride 1A1C2v
1724 SO2Cl2 Sulfuryl chloride 1A1C2v
1725 F3NO Nitrogen trifluoride oxide 1A1C3v
1726 F3PO Phosphoryl fluoride 1A1C3v
1727 Cl3PO Phosphoryl chloride 1A1C3v
1728 CF4 Carbon tetrafluoride 1A1Td
1729 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1730 SiF4 Silicon tetrafluoride 1A1Td
1731 CF2Cl2 difluorodichloromethane 1A1C2v
1732 CFCl3 Trichloromonofluoromethane 1A1C3v
1733 CF3Br Bromotrifluoromethane 1A1C3v
1734 GeF4 Germanium tetrafluoride 1A1Td
1735 CCl4 Carbon tetrachloride 1A1Td
1736 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1737 SiCl4 Silane, tetrachloro- 1A1Td
1738 CBrCl2F bromodichlorofluoromethane   
1739 CBrCl3 Methane, bromotrichloro- 1A1C3v
1740 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1741 GeCl4 Germanium Tetrachloride 1A1Td
1742 CBr2ClF dibromochlorofluoromethane   
1743 CBr2Cl2 dibromodichloromethane 1A1C2v
1744 CFBr3 fluorotribromomethane 1A1C3v
1745 CBr3Cl tribromochloromethane 1A1C3v
1746 CBr4 Carbon tetrabromide 1A1Td
1747 SiBr4 Silicon tetrabromide 1A1Td
1748 ClOF3 Chlorine trifluoride oxide 1A'Cs
1749 SF4 Sulfur tetrafluoride 1A1C2v
1750 SeF4 Selenium tetrafluoride   
1751 SCl4 Sulfur tetrachloride   
1752 C2HF3 Trifluoroethylene 1A'Cs
1753 C2HF3+ Trifluoroethylene cation 2A"Cs
1754 CHClCCl2 Trichloroethylene 1A'Cs
1755 CHBrCF2 1-Bromo-2,2-difluoroethylene 1A'Cs
1756 HClO4 perchloric acid 1ACs
1757 HSO3F Fluorosulfonic acid 1AC1
1758 CF3OH trifluoromethanol 1A'Cs
1759 CH2ClCCCl 1,3-dichloropropyne   
1760 CHCl2CCH 3,3-dichloropropyne   
1761 CHCl2CHO dichloroacetaldehyde 1AC1
1762 CHCl2CHO dichloroacetaldehyde   
1763 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1764 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1765 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1766 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1767 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1768 CH3CFCl2 1,1-Dichloro-1-fluoroethane 1A'Cs
1769 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1770 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1771 SiCl3CH3 methyltrichlorosilane 1A1C3v
1772 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1773 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1774 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1775 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1776 CH2FCH2CH2F 1,3-difluoropropane   
1777 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1778 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1779 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1780 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1781 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1782 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1783 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1784 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1785 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1786 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1787 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1788 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1789 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1790 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1791 C2H2N2O Furazan   
1792 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1793 NH3BF3 Amminetrifluoroboron 1A1C3v
1794 C6H2 hexatriyne 1ΣgD∞h
1795 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1796 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1797 C6H4 Benzyne 1A1C2v
1798 C6H5 phenyl 2A1C2v
1799 C6H5- phenyl anion 1A1C2v
1800 C6H6 Prismane   
1801 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1802 C6H6 2,4-Hexadiyne 1A1'D3h
1803 C6H6 Benzene 1A1gD6h
1804 C6H6 Benzvalene 1A1C2v
1805 C6H6 Dewar Benzene   
1806 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1807 C6H6 Trimethylenecycopropane 1A'D3h
1808 C6H6+ Benzene cation   
1809 C6H7+ benzene, protonated 1A1C2v
1810 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1811 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1812 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1813 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1814 C6H8 1,4-Cyclohexadiene 1AgC2v
1815 C6H8 3-Methylenecyclopentene 1AC1
1816 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1817 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1818 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1819 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1820 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1821 C6H10 1,4-Hexadiene, (E)- 1AC1
1822 C6H10 1,4-Hexadiene, (Z)- 1AC1
1823 C6H10 1,5-Hexadiene 1AgC2
1824 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1825 C6H10 1-Hexyne 1A'Cs
1826 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1827 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1828 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1829 C6H10 2-Hexyne 1A'C1
1830 C6H10 3-Hexyne 1A1C2v
1831 C6H10 cyclohexene 1AC2
1832 C6H10 Cyclopentene, 1-methyl- 1AC1
1833 C6H10 Cyclopentene, 3-methyl- 1AC1
1834 C6H10 Cyclopentene, 4-methyl- 1AC1
1835 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1836 C6H12 (1R,2R)-1,2-dimethylcyclobutane 1ACs
1837 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1AgC2h
1838 C6H12 (E)-2-Hexene 1AC1
1839 C6H12 (E)-3-methylpent-2-ene 1AC1
1840 C6H12 (E)-hex-3-ene 1AGCi
1841 C6H12 (Z)-3-methylpent-2-ene 1AC1
1842 C6H12 (Z)-hex-2-ene 1AC1
1843 C6H12 (Z)-hex-3-ene 1AC2
1844 C6H12 2,3-dimethylbut-1-ene 1A'C2
1845 C6H12 cis-1,2-dimethylcyclobutane 1A'Cs
1846 C6H12 cis-1,3-dimethylcyclobutane 1A1C2v
1847 C6H12 Cyclohexane 1A1gChair
1848 C6H12 Cyclohexane 1Atwist boat
1849 C6H12 Cyclopentane, methyl- 1AC1
1850 C6H12 Ethylcyclobutane 1AC1
1851 C6H12 hex-1-ene 1A'Cs
1852 C6H14 Butane, 2,2-dimethyl- 1A'C1
1853 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1854 C6H14 Hexane 1AgC2h
1855 C6H14 Pentane, 2-methyl- 1AC1
1856 C6H14 Pentane, 3-methyl- 1A'Cs
1857 C4N2 2-Butynedinitrile 1ΣgD∞h
1858 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1859 C4H2N2 Fumaronitrile 1AgC2h
1860 C2H2N4 sym-tetrazine 1AgD2h
1861 C3H3N3 1,3,5-Triazine 1A1'D3h
1862 CH3N5 5-Aminotetrazole 1AC1
1863 C4H4N2 1,3-Diazine 1A1C2v
1864 C4H4N2 Pyrazine 1AgD2h
1865 C4H4N2 Pyridazine 1A1C2v
1866 C4H4N2 Succinonitrile 1AgC2h
1867 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1868 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1869 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1870 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1871 C5H5N Pyridine 1A1C2v
1872 B3N3H6 borazine 1A1'D3h
1873 C6H6 Fulvene 1A1C2v
1874 C5H6N+ Pyridinium 1A1C2v
1875 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1876 C5H7N (E)-2-Pentenenitrile 1A'Cs
1877 C5H7N (E)-3-Pentenenitrile 1AC1
1878 C5H7N (Z)-2-Pentenenitrile 1AC1
1879 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1880 C5H7N Cyclobutanecarbonitrile 1A'Cs
1881 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1882 C5H9N Butanenitrile, 2-methyl- 1AC1
1883 C5H9N Pentanenitrile 1A'Cs
1884 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1885 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1886 C5H11N Cyclopentanamine 1A'Cs
1887 C5H11N Piperidine 1A'NH axial
1888 C4H12N2 1,2-Butanediamine 1AC1
1889 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1890 Li2CO3 Lithium Carbonate 1A1C2v
1891 C2O4-- oxalate anion 1A1D2d
1892 MgSO4 Magnesium Sulfate 1A1C2v
1893 N2O4 Dinitrogen tetroxide 1AgD2d
1894 C3H2O3 vinylene carbonate   
1895 C2H2O4 Oxalic Acid 1AgC2h
1896 C2H3NO3 Oxamic acid 1A'H out
1897 C2H3NO3 Oxamic acid 1A'H in
1898 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1899 C2H4N2O2 Oxalamide 1AgC2h
1900 C2H4N2S2 Ethanedithioamide 1AGC2h
1901 C2H4CO3 Ethylene carbonate 1A1C2v
1902 C2H4CO3 Ethylene carbonate 1AC2
1903 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1904 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1905 C4H5NO 3-Methylisoxazole 1AC1
1906 C4H5NO Isoxazole, 5-methyl- 1AC1
1907 C4H5NS 4-Methylthiazole 1AC1
1908 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1909 C5H6O 2H-Pyran   
1910 C5H6O 2-methylfuran 1AC1
1911 C5H6O 2-methylfuran 1A'Cs
1912 C5H6O 3-Methylfuran 1A'Cs
1913 C5H6O Pentadienal   
1914 C5H6S Thiophene, 2-methyl- 1A'Cs
1915 C5H6S Thiophene, 3-methyl- 1A'Cs
1916 C4H6O2 γ–Butyrolactone 1AC1
1917 C4H6O2 2,3-Butanedione 1AgC2h
1918 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1919 C4H6O2 Crotonic Acid 1A'Cs
1920 C4H6OS 2,3-dihydrothiophene-2-ol 1AC1
1921 C4H6OS 2,5-dihydrothiophene-3-ol 1AC1
1922 C4H6OS 4,5-dihydrothiophene-2-ol 1AC1
1923 C4H6OS 4,5-dihydrothiophene-3-ol 1AC1
1924 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1925 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1926 C4H6OS Vinyl sulfoxide 1A'Cs
1927 CH6N4S Carbonothioic dihydrazide 1AC2
1928 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1929 C2H6N2O2 Dimethylnitroamine 1AC1
1930 C3H6O3 1,3,5-Trioxane 1A1C1
1931 C3H6S3 1,3,5-Trithiane 1A1C3v
1932 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1933 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1934 C4H7NO 2-Pyrrolidinone 1AC1
1935 C4H7NO Methacrylamide 1AC1
1936 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1937 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
1938 C3H7ONO Propyl nitrite 1A'Cs
1939 C3H7ONO Propyl nitrite 1AC1
1940 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1941 CH3CH(NH2)COOH Alanine 1AC1
1942 CH3NHCH2COOH Sarcosine 1AC1
1943 NH2CH2CH2COOH β–alanine 1AC1
1944 NH2COOC2H5 Urethane 1AC1
1945 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1946 C5H8O Cyclopentanone 1AC2
1947 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1948 C5H8O Methyl cyclopropyl ketone 1A'Cs
1949 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1950 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1951 NH2CONHC2H5 Urea, ethyl- 1AC1
1952 C4H8O2 1,3-Dioxane 1A'Cs
1953 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1954 C4H8O2 1,4-Dioxane 1AgC2h
1955 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1956 C4H8O2 Ethyl acetate 1A'Cs
1957 C4H8OS s-Ethyl thioacetate 1AC1
1958 C3H8O3 1,2,3-Propanetriol 1AC1
1959 C3H8O2S (Methylsulfonyl)ethane 1AC1
1960 C4H9NO Butanamide 1AC1
1961 C4H9NO Propanamide, 2-methyl- 1AC1
1962 C5H10O 2-Butanone, 3-methyl- 1AC1
1963 C5H10O 2H-Pyran, tetrahydro- 1A'C1
1964 C5H10O 2-methylbutyraldehyde 1AC1
1965 C5H10O 2-Pentanone 1A'Cs
1966 C5H10O 3-Pentanone 1A1C2v
1967 C5H10O Cyclopentanol 1AC1
1968 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
1969 C5H10O Pentanal 1A'C1
1970 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1971 C5H10S 3-Ethylthio-1-propene 1A'C1
1972 C5H10S Cyclopentanethiol 1AC1
1973 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
1974 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
1975 C4H10O2 1,1-Dimethoxyethane 1A'Cs
1976 C4H10O2 1,3-Butanediol 1AC1
1977 C4H10O2 1,4-Butanediol 1AgC2h
1978 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
1979 C4H10OS Diethyl sulfoxide 1AC1
1980 C4H10S2 1,4-Butanedithiol 1AgC2h
1981 C4H11NO Diethylhydroxylamine 1A'Cs
1982 C5H12O 1-Butanol, 2-methyl- 1AC1
1983 C5H12O 1-Butanol, 3-methyl- 1A'Cs
1984 C5H12O 1-Pentanol 1A'Cs
1985 C5H12O 2-Butanol, 3-methyl- 1AC1
1986 C5H12O 2-Pentanol 1AC1
1987 C5H12O 3-Pentanol 1AC1
1988 C5H12O Butane, 1-methoxy- 1A'Cs
1989 C5H12O Propane, 1-ethoxy- 1A'Cs
1990 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
1991 C5H12S 1-Butanethiol, 2-methyl- 1AC1
1992 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
1993 C5H12S 1-Pentanethiol 1A'C1
1994 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
1995 C5H12S 2-Butanethiol, 3-methyl- 1AC1
1996 C5H12S Butane, 1-(methylthio)- 1A'Cs
1997 C5H12S Ethyl propyl sulfide 1A'Cs
1998 C5H12S Propane, 2-(ethylthio)- 1A'C1
1999 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2000 C4F2 difluorobutadiyne   
2001 ClCOClCO Oxalyl chloride 1AGC2h
2002 CF3CN Acetonitrile, trifluoro- 1A1C3v
2003 B2F4 Diboron tetrafluoride 1AGD2h
2004 B2Cl4 Diboron tetrachloride 1A1D2
2005 C2F4 Tetrafluoroethylene 1AgD2h
2006 C2ClF3 Ethene, chlorotrifluoro-   
2007 CF2CCl2 difluorodichloroethylene 1A1C2v
2008 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2009 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2010 C2Cl4 Tetrachloroethylene 1AgD2h
2011 C2Br4 tetrabromoethene   
2012 CF3OF Trifluoromethylhypofluorite 1A'Cs
2013 SiF5- silicon pentafluoride anion   
2014 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2015 PF5 Phosphorus pentafluoride 1A1'D3h
2016 AsF5 Arsenic pentafluoride 1A1'D3h
2017 PCl5 Phosphorus pentachloride 1A1'C4v
2018 SF5 Sulfur pentafluoride 2A1C4v
2019 SF5+ pentafluoro sulfur cation 1A1'D3h
2020 BrF5 bromine pentafluoride 1A1C4v
2021 ClF5 chlorinepentafluoride 1A1C4v
2022 CF3CHO trifluoroacetaldehyde 1A'Cs
2023 CCl3CHO trichloroacetaldehyde 1A'Cs
2024 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2025 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2026 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2027 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2028 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2029 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2030 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2031 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2032 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2033 CF3COOH trifluoroacetic acid 1A'Cs
2034 C4H3ClO Furan, 2-chloro 1A'Cs
2035 C4H3ClO Furan,3-chloro 1A'Cs
2036 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2037 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2038 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2039 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2040 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2041 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2042 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2043 C5H11Cl Pentane, 1-chloro- 1A'Cs
2044 C4H8O2 Butanoic acid 1AC1
2045 C6H5CH2 benzyl radical 2B1Cs
2046 C7H7 cycloheptatrienyl radical 2A2C2v
2047 C7H7+ cycloheptatrienyl cation 1A1'D7h
2048 C6H5CH3 toluene 1A'Cs
2049 C7H8 Norbornadiene 1A1C2v
2050 C7H12 Norbornane 1A1C2v
2051 C7H14 cycloheptane 1AC2
2052 C7H16 2-methylhexane 1AC1
2053 C7H16 3-methylhexane 1AC1
2054 C7H16 heptane 1A1C2v
2055 CH(CN)3 tricyanomethane   
2056 HN=C=C(CN)2 Dicyanoketenimine   
2057 C6H7N 2-Methylpyridine 1A'Cs
2058 C6H5NH2 aniline 1A'Cs
2059 C6H13N 2-Methylpiperidine 1AC1
2060 C6H13N cyclohexanamine 1AC1
2061 C6H15N triethylamine 1AC3
2062 N2O5 Dinitrogen pentoxide 1A'Cs
2063 N2O5 Dinitrogen pentoxide  C2
2064 C4H2O3 Maleic Anhydride 1A1C2v
2065 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2066 C5H4O2 furfural 1A'OCCO cis
2067 C5H4O2 furfural 1A'OCCO trans
2068 C6H5O phenoxy radical 2B1C2v
2069 C5H5NO 2(1H)-Pyridinone 1A'Cs
2070 C5H5NO 2(3H)-Pyridinone 1ACs
2071 C5H5NO 2(5H)-Pyridinone 1A'Cs
2072 C5H5NO 2-Pyridinol 1A'Cs
2073 C5H5NO 3(2H)-Pyridinone 1A'Cs
2074 C5H5NO 3(4H)-Pyridinone 1A'C1
2075 C5H5NO 3(6H)-Pyridinone 1A'Cs
2076 C5H5NO 3-Pyridinol 1A'Cs
2077 C5H5NO 4(1H)-Pryidinone 1A'Cs
2078 C5H5NO 4(3H)-Pryidinone 1A'Cs
2079 C5H5NO 4-Pyridinol 1A'Cs
2080 C6H5OH phenol 1A'Cs
2081 C6H6O 2,4-Cyclohexadienone 1ACs
2082 C6H6O 2,5-Cyclohexadienone 1A1C2v
2083 HO2CCHNH2CH2OH Serine 1AC1
2084 C5H8O2 Acetylacetone 1AC2
2085 C7H10 Norbornene   
2086 C6H10O cyclohexanone 1A'Cs
2087 C6H12O Oxepane   
2088 C3H7OC3H7 di-n-propyl ether 1A1C2v
2089 C3H7OC3H7 di-n-propyl ether 1AC2
2090 F2CCCF2 tetrafluoroallene   
2091 CF3COO- trifluoro acetate anion 1A'Cs
2092 CF3COF trifluoroacetyl fluoride 1A'Cs
2093 CF3COCl trifluoroacetyl chloride 1A'Cs
2094 PF6 Hexafluorophosphate neutral 2B2C2v
2095 PF6- Hexafluorophosphate ion 1A1GOh
2096 SF6 Sulfur Hexafluoride 1A1GOh
2097 SeF6 Selenium hexafluoride 1A1GOh
2098 SF5Cl sulfur chloropentafluoride 1A1C4v
2099 CF3CHF2 pentafluoroethane 1A'Cs
2100 CF3CHFCl 1,1,1,2-tetrafluorochloroethane 1AC1
2101 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane 1A'Cs
2102 C6H5F Fluorobenzene 1A1C2v
2103 C6H5Cl chlorobenzene 1A1C2v
2104 C6H5Br bromobenzene 1A1C2v
2105 C8H6 Calicene 1A1C2v
2106 C6H5CCH phenylacetylene 1A1C2v
2107 C8H6 benzocyclobutadiene 1A1C2v
2108 C8H6 Pentalene 1AgC2h
2109 C6H5CHCH2 Styrene 1A'Cs
2110 C8H8 cubane 1A1GOh
2111 C8H8 cyclooctatetraene 1A1D2d
2112 C6H5CH2CH3 Ethylbenzene 1A'Cs
2113 CH3C6H4CH3 meta-xylene 1A'Cs
2114 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2115 C8H14 Bicyclo[2.2.2]octane 1A1D3
2116 C8H16 cyclooctane 1A1D4d
2117 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2118 C8H18 Octane 1AGC2h
2119 C6H5CN phenyl cyanide 1A1C2v
2120 C6H12N2 Triethylenediamine 1A1'D3h
2121 C6H12N2 Triethylenediamine 1A1D3
2122 S4N4 Tetrasulfur tetranitride   
2123 S8 Octasulfur 1A1D4d
2124 C6H4O2 parabenzoquinone 1AgD2h
2125 C4H4N2O2 Uracil 1A'Cs
2126 C6H5CHO benzaldehyde 1A'Cs
2127 C6H5OCH3 Anisole 1A'Cs
2128 C5H9NO2 Proline 1AC1
2129 C6H12O2 Methyl pivalate 1AC1
2130 C6H12O2 Hexanoic acid 1A1Cs
2131 C6H12O2 Hexanoic acid   
2132 C4F4 tetrafluorcyclobutadiene 1AGC2h
2133 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2134 CF3CF2Cl pentafluorochloroethane 1A'Cs
2135 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2136 CF3CFCl2 1,1-Dichlorotetrafluoroethane 1A'Cs
2137 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2138 C2F6 hexafluoroethane 1A1gD3d
2139 C2Cl6 hexachloroethane 1A1gD3d
2140 C6H4F2 orthodifluorobenzene 1A1C2v
2141 C6H4F2 1,4-difluorobenzene 1AgD2h
2142 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2143 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2144 C6H4Cl2 1,4-dichlorobenzene   
2145 C6H5NO nitrosobenzene 1A'Cs
2146 C9H8 Indene 1A'Cs
2147 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2148 C9H12 n-propyl benzene 1A'Cs
2149 C9H20 Nonane 1A1C2v
2150 C(CN)4 tetracyanomethane 1A1Td
2151 C5H4N4 purine 1ACs
2152 C8H7N Indole 1A'Cs
2153 C3H3N3O3 cyanuric acid 1A1'D3h
2154 C6H5NO2 Nitrobenzene 1A1C2v
2155 C6H5COOH benzoic acid 1A'Cs
2156 CH3COC6H5 acetophenone 1AC1
2157 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2158 C3F6 hexafluoropropene   
2159 C6H3F3 Benzene trifluoride 123 1A1C2v
2160 C8H18O 1-Octanol   
2161 C10H8 Azulene 1A1C2v
2162 C10H8 naphthalene 1AgD2h
2163 C10H10 bullvalene   
2164 C10H16 adamantane 1A1Td
2165 C6N4 Tetracyanoethylene 1AGD2h
2166 C6N4- tetracyanoethylene anion 2B2GD2h
2167 C10H22 Decane 1AGC2h
2168 C4F6 perfluorobutadiene 1AgC2h
2169 C4F6 perfluorobutadiene 1AC2
2170 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2171 C3F8 perfluoropropane 1A1C2v
2172 Fe(C5H5)2 ferrocene 1A1'D5h
2173 C12H8 biphenylene 1AgD2h
2174 C12H10 biphenyl 1AD2
2175 C6H12O6 Inositol 1A1GD3d
2176 C6F6 hexafluorobenzene 1A1GD6h
2177 S2F10 disulphur decafluoride   
2178 C14H10 Anthracene 1AgD2h
2179 C12H10N2 azobenzene 1AGC2h
2180 C6H5COC6H5 benzophenone 1AC2
2181 C16H10 Pyrene 1AgD2h
2182 C24H12 Coronene 1A1GD6h

Species NOT done yet
count Species Name file name problem
1 D Deuterium atom d  
2 D- Deuterium atom anion d-  
3 D+ Deuterium atom cation d+  
4 Cu Copper atom cu  
5 Cu- Copper atom anion cu-  
6 Cu+ Copper atom cation cu+  
7 CuH Copper monohydride cuh  
8 Zn Zinc atom zn  
9 Zn- Zinc atom anion zn-  
10 Zn+ Zinc atom cation zn+  
11 TiH Titanium monohydride tih  
12 ZnH Zinc monohydride znh  
13 ZnH+ Zinc, protonated znh+  
14 ZnH2 Zinc hydride znh2  
15 Sc Scandium atom sc  
16 Sc+ Scandium cation sc+  
17 ScH Scandium monohydride sch  
18 ScH+ Scandium monohydride cation sch+  
19 ScH3 Scandium trihydride sch3  
20 Ti Titanium atom ti  
21 Ti- Titanium atom anion ti-  
22 Ti+ Titanium atom cation ti+  
23 Sn Tin atom sn  
24 Sn+ Tin cation sn+  
25 SiH2D2 silane-d2 sih2d2  
26 SnH4 Stannane snh4  
27 V Vanadium atom v  
28 V+ Vanadium atom cation v+  
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 CrH Chromium hydride crh  
36 CrH+ Chromium hydride cation crh+  
37 TeH Telluryl radical teh  
38 H2Te Hydrogen Telluride h2te  
39 Mn Manganese atom mn  
40 I Iodine atom iodine  
41 I- Iodine atom anion iodine-  
42 I+ Iodine atom cation iodine+  
43 HI Hydrogen iodide hi  
44 HI+ Hydrogen iodide cation hi+  
45 H2I+ Iodonium h2i+  
46 Fe Iron atom fe  
47 Xe Xenon atom xe  
48 XeH+ Xenon, protonated xeh+  
49 Co Cobalt atom cobalt  
50 Ni Nickel atom ni  
51 Cu2 Copper diatomic cu2  
52 ZnCH2 Zinc methylene znch2  
53 CCH2 vinylidene vinylidene  
54 CuCH3 monomethyl copper cuch3  
55 ZnCH3 Zinc monomethyl znch3  
56 TiN Titanium mononitride tin  
57 SbN Antimony nitride sbn  
58 NaO- sodium oxide anion nao-  
59 CuO Copper Monoxide cuo  
60 ZnO zinc monoxide zno  
61 ZnS Zinc sulfide zns  
62 ScO Scandium monoxide sco  
63 TiO Titanium monoxide tio  
64 VO Vanadium monoxide vo  
65 TeO Tellurium monoxide teo  
66 Te2 Tellurium diatomic te2  
67 CuF Copper monofluoride cuf  
68 CuCl Copper monochloride cucl  
69 LiI Lithium Iodide lii  
70 NaI Sodium Iodide nai  
71 KI Potassium Iodide ki  
72 TiCl Titanium Monochloride ticl  
73 ZnF Zinc monofluoride znf  
74 ZnF- Zinc monofluoride anion znf-  
75 ZnF+ Zinc monofluoride cation znf+  
76 ZnCl Zinc monochloride zncl  
77 ScF Scandium monofluoride scf  
78 AlI Aluminum monoiodide ali  
79 CF- carbon monofluoride anion cf-  
80 SbF Antimony monofluoride sbf  
81 SbCl Antimony monochloride sbcl  
82 IO Iodine monoxide io  
83 IF Iodine monofluoride if  
84 ICl Iodine monochloride icl  
85 IBr Iodine monobromide ibr  
86 I2 Iodine diatomic i2  
87 I2+ Iodine diatomic cation i2+  
88 HOI Hypoiodous acid hoi  
89 FHF Hydrogen difluoride fhf  
90 H2F2 Hydrogen fluoride dimer h2f2  
91 CH3Cl+ Methyl chloride cation ch3cl+  
92 CH3I methyl iodide ch3i  
93 SiH3I Silyl Iodide sih3i  
94 Zn(CH3)2 dimethyl zinc dmz  
95 CuCN Copper cyanide cucn  
96 ZnCN Zinc monocyanide zncn  
97 ZnNC Zinc isocyanide znnc  
98 NH2BHNH2 diaminoborane nh2bhnh2  
99 NH2CH2NH3+ diaminoethane, protonated pdam  
100 Li2O dilithium oxide li2o  
101 Na2O disodium monoxide na2o  
102 TiO2 Titanium dioxide tio2  
103 SCTe Carbon sulfide Telluride scte  
104 TeO2 Tellurium Dioxide teo2  
105 CS2H+ Carbon disulfide, protonated cs2h+  
106 HNNO nitrosoazane hnno  
107 NH3CHO+ Formamide, N-Protonated nh3cho+  
108 CH3OOH Methyl peroxide ch3ooh  
109 CuF2 Copper difluoride cuf2  
110 ZnF2 Zinc difluoride znf2  
111 ICN Cyanogen iodide icn  
112 ZnCl2 Zinc dichloride zncl2  
113 INO Nitrosyl iodide ino  
114 I3- triiodide i3-  
115 CH2FI fluoroiodomethane ch2fi  
116 CH2ClI chloroiodomethane ch2cli  
117 CH2BrI bromoiodomethane ch2bri  
118 CH2I2 Diiodomethane ch2i2  
119 CH2CHF+ fluoroethene cation ch2chf+  
120 C2H3I Vinyl iodide c2h3i  
121 CH3SiFH2 fluoromethylsilane ch3sifh2  
122 C2H5I Ethyl iodide c2h5i  
123 XeF2 Xenon difluoride xef2  
124 B(CH3)3 trimethylborane bme3  
125 C3H7N Azetidine azet  
126 CO3 Carbon trioxide co3  
127 TeO3 Tellurium trioxide teo3  
128 C2H2CO cyclopropenone c2h2co  
129 HCCCHO 2-propynal hcccho  
130 H2CS3 thiocarbonic acid h2cs3  
131 C2H3NO Nitrosoethylene c2h3no  
132 CH3SOCH3 Dimethyl sulfoxide dmso  
133 Na2F2 Sodium Fluoride Dimer na2f2  
134 ScF3 Scandium trifluoride ScF3  
135 AlBr3 Aluminum Bromide albr3  
136 ClO3 Chlorine trioxide clo3  
137 SbF3 Antimony Trifluoride sbf3  
138 SbCl3 Antimony Trichloride sbcl3  
139 NI3 Nitrogen triiodide ni3  
140 PI3 Phosphorus triiodide pi3  
141 IF3 iodone trifluoride if3  
142 CHF2I difluoroiodomethane chf2i  
143 CHFClI fluorochloroiodomethane chfcli  
144 CHCl2I dichloroiodomethane chcl2i  
145 CHI3 Iodoform chi3  
146 CH2FCHO Fluoroacetaldehyde ch2fcho  
147 CH2CFCH3 2-fluoropropene 2fpro  
148 C3H9O+ trimethyl oxonium cation c3h9o+  
149 C5H4 pentatetraene ptrene  
150 C2H3N3 1H-1,2,4-Triazole c288880  
151 CH2CHCH2CN Allylcyanide ch2chch2cn  
152 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
153 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
154 C4H4O+ Furan cation furan+  
155 HOCHCCHOH allenediol aldiol  
156 C4H10O+ 1-Butanol cation butanol1+  
157 TiCl4 Titanium tetrachloride ticl4  
158 TiF4 Titanium tetrafluoride tif4  
159 CCl4+ Carbon tetrachloride cation ccl4+  
160 CF3I trifluoroiodomethane cf3i  
161 CCl3I trichloroiodomethane ccl3i  
162 CFClBrI fluorochlorobromoiodomethane cfclbri  
163 CF2I2 difluorodiiodomethane cf2i2  
164 CCl2I2 dichlorodiiodomethane ccl2i2  
165 CBr3I tribromoiododmethane cbr3i  
166 GeBr4 Germanium tetrabromide gebr4  
167 CI4 tetraiodomethane ci4  
168 SiI4 silicon tetraiodide sii4  
169 CHClCCHCl 1,3-dichloroallene chclcchcl  
170 NH3BCl3 Amminetrichloroboron nh3bcl3  
171 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
172 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
173 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
174 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
175 C4H9F 1-fluorobutane butaf1  
176 CH3CHFCH2CH3 2-fluorobutane butaf2  
177 XeF4 Xenon tetrafluoride xef4  
178 C6H6 3,4-Dimethylenecyclobutene cb34m  
179 C6H8 1,3-Cyclohexadiene cyhexadiene13  
180 C6H12 2,3-dimethyl-but-2-ene tmeet  
181 C6H12 3-methylenepentane c760214  
182 C5H5N E-2,4-pentadienenitrile bdcn  
183 Na2CO3 Sodium Carbonate na2co3  
184 C4H4O2 2(5H)-Furanone furanone  
185 C2H4O4 Formic acid dimer fadimer  
186 C4H7NO Ethoxyacetonitrile etoaccn  
187 C5H12S 2-Butanethiol, 2-methyl- c1679090  
188 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
189 C2F4+ Tetrafluoroethylene cation c2f4+  
190 C2FCl3 fluorotrichloroethene c2fcl3  
191 SbCl5 Antimony pentachloride sbcl5  
192 IF5 pentafluoroiodine if5  
193 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
194 C7H8 cycloheptatriene cht  
195 C7H8 Quadricyclane qucy  
196 C6H5SH Benzenethiol phsh  
197 C4H8O2S Sulfolane sulfolane  
198 CH(C2H3)3 trivinyl methane tvm  
199 C6H12O hexanal c6h12o  
200 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
201 CCl3CHCl2 pentachloroethane ccl3chcl2  
202 CH3C6H4CH3 paraxylene pxylene  
203 C4O4-- squarate dianion c4o4--  
204 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
205 IF7 Iodine heptafluoride if7  
206 C6H4F2 metadifluorobenzene mdfb  
207 Fe(CO)5 Iron pentacarbonyl ipc  
208 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
209 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
210 C12H8 Acenaphthylene acenaph  
211 C12H10 Heptalene heptalene  
212 C13H10 Fluorene fluorene  
213 C14H10 Phenanthrene phenanthrene  
214 C14H14 Bibenzyl bibenzyl  
215 C18H12 Tetracene tetracene  
216 C19H16 Triphenylmethane tpm  
217 C60 Buckminsterfullerene c60