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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 CCD /3-21G

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count Species Name State Conformation
1 D Deuterium atom 1SKh
2 H Hydrogen atom 1SKh
3 H- Hydrogen atom anion 2SKh
4 H+ Hydrogen atom cation  Kh
5 D2 Deuterium diatomic 1ΣgD∞h
6 H2 Hydrogen diatomic 1ΣgD∞h
7 H2- hydrogen diatomic anion 2Σu+D∞h
8 H2+ Hydrogen cation 2Σg+D∞h
9 HD Deuterium hydride 1ΣgD∞h
10 H3+ hydrogen trimer cation 1A1'D3h
11 He Helium atom 1SKh
12 He Helium atom   
13 He- Helium atom anion 2SKh
14 He+ Helium atom cation 2SKh
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 Cu Copper atom 2SKh
27 Cu- Copper atom anion 1SKh
28 Cu+ Copper atom cation 1SKh
29 LiH Lithium Hydride 1ΣC∞v
30 LiH- lithium hydride anion 2ΣC∞v
31 LiH+ lithium hydride cation 2ΣC∞v
32 NaH sodium hydride 1ΣC∞v
33 NaH- sodium hydride anion 2ΣC∞v
34 NaH+ sodium hydride cation 2ΣC∞v
35 KH Potassium hydride 1ΣC∞v
36 KH+ Potassium hydrogen cation 2ΣC∞v
37 CuH Copper monohydride 1ΣC∞v
38 Be Beryllium atom 1SKh
39 Be- Beryllium atom anion 2PKh
40 Be+ Beryllium atom cation 2SKh
41 Mg Magnesium atom 1SKh
42 Mg- Magnesium atom anion 2PKh
43 Mg+ Magnesium atom cation 2SKh
44 Ca Calcium atom 1SKh
45 Ca- Calcium atom anion 2DKh
46 Ca+ Calcium atom cation 2SKh
47 Zn Zinc atom 1SKh
48 BeH beryllium monohydride 2ΣC∞v
49 BeH- berylium monohydride anion 1ΣC∞v
50 BeH+ beryllium monohydride cation 1ΣC∞v
51 MgH magnesium monohydride 2ΣC∞v
52 MgH- magnesium monohydride anion 1ΣC∞v
53 MgH+ magnesium monohydride cation 1ΣC∞v
54 CaH Calcium monohydride 2ΣC∞v
55 CaH+ Calcium monohydride cation 2ΣC∞v
56 TiH Titanium monohydride 4ΦC∞v
57 ZnH Zinc monohydride 2ΣC∞v
58 ZnH+ Zinc, protonated   
59 BeH2 beryllium dihydride 1ΣgD∞h
60 BeH2+ Beryllium dihydride cation 2ΣC∞v
61 BeH2+ Beryllium dihydride cation 2ΣuD∞h
62 BeH2+ Beryllium dihydride cation   
63 MgH2 magnesium dihydride 1ΣgD∞h
64 CaH2 Calcium Hydride 1ΣgD∞h
65 ZnH2 Zinc hydride 1ΣgD∞h
66 B Boron atom 2PKh
67 B Boron atom 4PKh
68 B- Boron atom anion 3PKh
69 B+ Boron atom cation 1SKh
70 Al Aluminum atom 2PKh
71 Al- Aluminum atom anion 3PKh
72 Al+ Aluminum atom cation 1SKh
73 Sc Scandium atom 2DKh
74 Sc+ Scandium cation 3DKh
75 Ga Gallium atom 2P 
76 Ga- Gallium atom anion 3POh
77 Ga+ Gallium atom cation 1S 
78 BH Boron monohydride 1ΣC∞v
79 BH Boron monohydride 3ΠC∞v
80 BH- boron monohydride anion 2ΠC∞v
81 BH- boron monohydride anion 4ΣC∞v
82 BH+ boron monohydride cation 2ΣC∞v
83 AlH aluminum monohydride 1ΣC∞v
84 AlH- aluminum monohydride anion 2ΠC∞v
85 AlH+ aluminum monohydride cation 2ΣC∞v
86 ScH Scandium monohydride 1ΣC∞v
87 ScH+ Scandium monohydride cation 2ΣC∞v
88 GaH Gallium monohydride 1ΣC∞v
89 GaH+ Gallium monohydride cation 2ΣC∞v
90 BH2 boron dihydride 2A1C2v
91 BH2- boron dihydride anion 3B1C2v
92 BH2- boron dihydride anion 1A1C2v
93 BH2+ Boron dihydride cation 1ΣgD∞h
94 AlH2 aluminum dihydride 2A1C2v
95 AlH2- aluminum dihydride anion 1A1C2v
96 AlH2+ aluminum dihydride cation 1ΣgD∞h
97 BH3 boron trihydride 1A1'D3h
98 BH3- boron trihydride anion 2A2"D3h
99 BH3+ boron trihydride cation 2E'D3h
100 BH3+ boron trihydride cation 2B2C2v
101 BH3+ boron trihydride cation  C2v
102 AlH3 aluminum trihydride 1A1'D3h
103 AlH3- aluminum trihydride anion 2A2"D3h
104 AlH3- aluminum trihydride anion  C3v
105 AlH3+ aluminum trihydride cation 2ED3h
106 AlH3+ aluminum trihydride cation 2A1C2v
107 ScH3 Scandium trihydride 1A1'D3h
108 ScH3 Scandium trihydride 1A1C3v
109 GaH3 Gallium trihydride 1A1'D3h
110 BH4 borohydride 2B2C2v
111 BH4- borohydride anion 1A1Td
112 AlH4- Aluminum tetrahydride anion 1A1Td
113 C Carbon atom 3P0Kh
114 C Carbon atom 3P1Kh
115 C- Carbon atom anion 4SKh
116 C- Carbon atom anion 2DKh
117 C+ Carbon atom cation 2PKh
118 Si Silicon atom 3PKh
119 Si Silicon atom 1SKh
120 Si- Silicon atom anion 4SKh
121 Si+ Silicon atom cation 2PKh
122 Ti Titanium atom 3FKh
123 Ge Germanium atom 3PKh
124 Ge- Germanium anion 4SKh
125 Ge+ Germanium cation 2PKh
126 Sn Tin atom   
127 Sn+ Tin cation   
128 CH Methylidyne 2Π1/2C∞v
129 CH Methylidyne 4Σ-C∞v
130 CH- methylidyne anion 3ΣC∞v
131 CH+ Methylidyne cation 1ΣC∞v
132 SiH Silylidyne 2ΠC∞v
133 SiH- silicon monohydride anion 3ΣC∞v
134 SiH+ silicon monohydride cation 1ΣC∞v
135 GeH germylidene 2ΠC∞v
136 GeH+ Germaniun monohyrdide cation 1ΣC∞v
137 CH2 Methylene 3B1C2v
138 CH2 Methylene 3ΣGD∞h
139 CH2 Methylene 1A1C2v
140 CH2- methylene anion 2B1C2v
141 CH2+ methylene cation 2A1C2v
142 CH2+ methylene cation 2ΠD∞h
143 SiH2 silicon dihydride 1A1C2v
144 SiH2 silicon dihydride 3B1C2v
145 SiH2- silicon dihydride anion 2B1C2v
146 SiH2+ silicon dihydride cation 2A1C2v
147 GeH2 germylene 1A1C2v
148 GeH2- germylene anion 2B1C2v
149 CH3 Methyl radical 2A1D3h
150 CH3- methyl anion 1A1C3v
151 CH3+ methyl cation 1A1'D3h
152 SiH3 Silyl radical 2A1C3v
153 SiH3- Silyl anion 1A1C3v
154 SiH3+ Silyl cation 1A1'D3h
155 GeH3 Germyl radical 2A1C3v
156 GeH3+ germyl cation 1A1'D3h
157 CD4 methane-d4 1A1Td
158 CH2D2 methane-d2 1A1C2v
159 CH3D methane-d 1A1C3v
160 CH4 Methane 1A1Td
161 CH4- Methane anion 2A1Td
162 CH4+ Methane cation 2B1C2v
163 CH4+ Methane cation 2T2Td
164 CH4+ Methane cation 2B2D2d
165 CHD3 methane-d3 1A1C3v
166 SiH2D2 silane-d2   
167 SiH4 Silane 1A1Td
168 GeH4 Germane 1A1Td
169 SnH4 Stannane   
170 SiH5+ Silane, protonated   
171 N Nitrogen atom 4SKh
172 N- Nitrogen atom anion 3SKh
173 N+ Nitrogen atom cation 3PKh
174 P Phosphorus atom 4SKh
175 P- Phosphorus atom anion 3PKh
176 P+ Phosphorus atom cation 3PKh
177 V Vanadium atom 4FKh
178 V+ Vanadium atom cation 5DKh
179 As Arsenic atomic 4SKh
180 As- Arsenic anion 3PKh
181 As+ Arsenic cation 3PKh
182 Sb Antimony atom   
183 NH Imidogen 3Σ-C∞v
184 NH Imidogen 1Σ+C∞v
185 NH- Imidogen anion 2ΠC∞v
186 NH+ imidogen cation 2ΠC∞v
187 PH phosphorus monohydride 3Σ-C∞v
188 PH phosphorus monohydride 1ΔC∞v
189 PH- phosphorus monohydride anion 2ΠC∞v
190 PH+ phosphorus monohydride cation 2ΠC∞v
191 AsH Arsenic monohydride 3ΣC∞v
192 AsH Arsenic monohydride 1ΣC∞v
193 AsH+ Arsenic monohydride cation 2ΠC∞v
194 SbH Antimony monohydride   
195 ND2 Amidogen-d2 2B1C2v
196 NH2 Amino radical 2B1C2v
197 NH2- amino anion 1A1C2v
198 NH2+ Amino cation 3B1C2v
199 NH2+ Amino cation 1A1C2v
200 PH2 Phosphino radical 2B1C2v
201 PH2- Phosphino anion 1A1C2v
202 PH2+ Phosphino cation 1A1C2v
203 AsH2 Arsenic dihydride 2A1C2v
204 AsH2+ Arsenic dihydride cation 1A1C2v
205 ND3 Ammonia-d3 1A1C3v
206 NH3 Ammonia 1A1C3v
207 NH3- Ammonia anion 2A1C3v
208 NH3+ ammonia cation 2A2"D3h
209 PH3 Phosphine 1A1C3v
210 PH3+ Phosphine cation 2A1C3v
211 AsH3 Arsine 1A1C3v
212 AsH3+ Arsine cation 2A1C3v
213 SbH3 Stibine   
214 AsH4+ Arsonium   
215 NH4 Ammonium radical   
216 NH4+ ammonium cation 1A1Td
217 PH4 Phosphoranyl radical   
218 PH4+ phosphonium cation   
219 O Oxygen atom 3SKh
220 O- Oxygen atom anion 2PKh
221 O+ Oxygen atom cation 4SKh
222 S Sulfur atom 3PKh
223 S Sulfur atom   
224 S- Sulfur atom anion 2PKh
225 S+ Sulfur atom cation 4SKh
226 Se Selenium atom 3PKh
227 Se- Selenium atom anion 2PKh
228 Se+ Selenium atom cation 4SKh
229 Te Tellurium atom   
230 Te+ Tellurium atom cation   
231 DO Hydroxyl-d 2ΠC∞v
232 OH Hydroxyl radical 2ΠC∞v
233 OH- hydroxide anion 1ΣC∞v
234 OH+ hydoxyl cation 3ΣC∞v
235 OH+ hydoxyl cation 1ΣC∞v
236 DS Mercapto-d 2ΠC∞v
237 HS Mercapto radical 2ΠC∞v
238 HS- mercapto anion 1ΣC∞v
239 HS+ sulfur monohydride cation 3ΣC∞v
240 CrH Chromium hydride 6ΣC∞v
241 CrH+ Chromium hydride cation 5ΣC∞v
242 HSe Selenium monohydride 2ΠC∞v
243 HSe- selenium monohydride anion 1ΣC∞v
244 HSe+ selenium monohydride cation 3ΣC∞v
245 HSe+ selenium monohydride cation 1ΣC∞v
246 TeH Telluryl radical   
247 D2O Deuterium oxide 1A1C2v
248 H2O Water 1A1C2v
249 H2O- water anion 2A1C2v
250 H2O- water anion 2A'Cs
251 H2O+ water cation 2B1C2v
252 HDO Water-d1 1A1C2v
253 D2S Hydrogen sulfide-d2 1A1C2v
254 H2S Hydrogen sulfide 1A1C2v
255 H2S- Hydrogen sulfide anion 2A'Cs
256 H2S+ Hydrogen sulfide cation 2B1C2v
257 H2Se Hydrogen selenide 1A1C2v
258 H2Se+ Hydrogen selenide cation 2B1C2v
259 H2Te Hydrogen Telluride   
260 H3O+ hydronium cation 1A1C3v
261 H3S+ Sulfonium cation 1A1C3v
262 H3Se+ Hydrogen Selenide, protonated 1A1C3v
263 F Fluorine atom 2PKh
264 F- Fluorine atom anion 1SKh
265 F+ Fluorine atom cation 3SKh
266 F+ Fluorine atom cation 1DKh
267 Cl Chlorine atom 2PKh
268 Cl- Chlorine atom anion 1SKh
269 Cl+ Chlorine atom cation 3PKh
270 Cl+ Chlorine atom cation 1DKh
271 Br Bromine atom 2PKh
272 Br- Bromine atom anion 1SKh
273 Br+ Bromine atom cation 3PKh
274 I Iodine atom 2PKh
275 I- Iodine atom anion 1SKh
276 I+ Iodine atom cation 3PKh
277 DF Hydrofluoric acid-d 1ΣC∞v
278 HF Hydrogen fluoride 1ΣC∞v
279 HF- hydrogen fluoride anion 2ΣC∞v
280 HF+ hydrogen fluoride cation 2ΠC∞v
281 DCl Hydrochloric acid-d 1ΣC∞v
282 HCl Hydrogen chloride 1ΣC∞v
283 HCl- hydrogen chloride anion 2ΣC∞v
284 HCl+ hydrogen chloride cation 2ΠC∞v
285 HBr hydrogen bromide 1ΣC∞v
286 HBr- hydrogen bromide anion 2ΣC∞v
287 HBr+ hydrogen bromide cation 2ΠC∞v
288 HI Hydrogen iodide 1ΣC∞v
289 H2F+ dihydrogen fluoride cation 1A1C2v
290 H2Cl+ dihydrogen monochloride cation 1A1C2v
291 H2Br+ protonated hydrogen bromide 2A1C2v
292 Ne Neon atom 1SKh
293 Ne Neon atom   
294 Ne- Neon atom anion 2SKh
295 Ne+ Neon atom cation 2PKh
296 Ar Argon atom 1SKh
297 Ar- Argon atom anion 2SKh
298 Ar+ Argon atom cation 2PKh
299 Kr Krypton atom 1SKh
300 Kr+ Krypton cation 2PKh
301 Xe Xenon atom 1SKh
302 HeLi+ Helium Lithium cation   
303 NeH neon hydrogen 2ΣC∞v
304 NeH+ neon hydrogen cation 1ΣC∞v
305 ArH+ Argon hydride cation 1ΣC∞v
306 KrH+ Protonated Krypton 1ΣC∞v
307 XeH+ Xenon, protonated 1ΣC∞v
308 H2Ar H2 Ar dimer 1ΣC∞v
309 Li2 Lithium diatomic 1ΣgD∞v
310 Li2- lithium diatomic anion 2ΣuD∞h
311 Li2+ lithium diatomic cation 2ΣgD∞h
312 NaLi lithium sodium 1ΣC∞v
313 NaLi- lithium sodium anion 2ΣC∞v
314 NaLi+ lithium sodium cation 2ΣC∞v
315 LiK Lithium Potassium 1ΣC∞v
316 Na2 Sodium diatomic 1ΣgD∞h
317 Na2- sodium diatomic anion 2ΣuD∞h
318 Na2+ sodium diatomic cation 2ΣgD∞h
319 NaK Sodium Potassium 1ΣC∞v
320 NaK+ Sodium Potassium diatomic cation 1
321 K2 Potassium diatomic 1ΣgD∞h
322 LiBe Lithium Beryllium 2ΣC∞v
323 LiMg Lithium magnesium 2ΣC∞v
324 NaBe Sodium Beryllium 2ΣC∞v
325 NaMg Sodium Magnesium 2ΣC∞v
326 Be2 Beryllium diatomic 1ΣgD∞h
327 Be2 Beryllium diatomic 3ΠgD∞h
328 Be2- Beryllium diatomic anion 2ΠuD∞h
329 Be2+ Beryllium diatomic cation 2ΣuD∞h
330 BeMg Beryllium Magnesium 1ΣC∞v
331 Mg2 Magnesium diatomic 1ΣgD∞h
332 Mg2- magnesium diatomic anion 2ΠUD∞h
333 Mg2+ magnesium diatomic cation 2ΣuD∞h
334 Ca2 Calcium diatomic 1ΣGD∞h
335 LiB Lithium boride 3ΠC∞v
336 LiAl Lithium Aluminum   
337 NaAl Sodium aluminum 1ΣC∞v
338 BeB Beryllium monoboride 2ΠC∞v
339 B2 Boron diatomic 3ΣgD∞h
340 B2 Boron diatomic 1ΣgD∞h
341 B2 Boron diatomic 5ΣuD∞h
342 B2- Boron diatomic anion 4ΣgD∞h
343 B2+ Boron diatomic cation 2ΠD∞h
344 BAl Boron Aluminum 3ΣC∞v
345 Al2 Aluminum diatomic 1ΣgD∞h
346 Al2- aluminum diatomic anion 4ΣgD∞h
347 Al2+ aluminum diatomic cation 2ΣgD∞h
348 BGa Boron Gallium 3ΣC∞v
349 AlGa Aluminum Gallium 3ΣC∞v
350 AlGa Aluminum Gallium 1ΣC∞v
351 Ga2 Gallium diatomic 3Piu 
352 HBBH Diborane(2) 3ΣGD∞h
353 LiBH4 Lithium borohydride 1A1C3v
354 B2H4 Diborane(4) D2d 1A1D2d
355 HBHHBH Diborane(4) C2V 1A1C2v
356 B2H6 Diborane 1AgD2h
357 B2H6+ Diborane cation   
358 Al2H6 dialane 1AGD2h
359 Ga2H6 digallane 1AGD2h
360 LiC Lithium Carbide 4ΣC∞v
361 BeC Beryllium Carbide 3Σ-C∞v
362 BeC Beryllium Carbide   
363 CaC Calcium monocarbide   
364 BC boron monocarbide 4Σ-C∞v
365 BC boron monocarbide 2ΠC∞v
366 BC- boron monocarbide anion 3ΠuC∞v
367 BC- boron monocarbide anion 1Σg+C∞v
368 BC+ boron monocarbide cation 3ΣC∞v
369 AlC Aluminum carbide 4ΣC∞v
370 BSi Boron silicide 4ΣC∞v
371 BSi Boron silicide 2ΣC∞v
372 C2 Carbon diatomic 1Σg+D∞h
373 C2 Carbon diatomic 3ΠuD∞h
374 C2- carbon diatomic anion 2ΣgD∞h
375 C2+ carbon diatomic cation 4ΣgD∞h
376 C2+ carbon diatomic cation 2ΠD∞h
377 SiC silicon monocarbide 3ΣC∞v
378 SiC silicon monocarbide 1ΣC∞v
379 SiC- silicon monocarbide anion 2ΣgC∞v
380 SiC+ silicon monocarbide cation 2ΠC∞v
381 Si2 Silicon diatomic 1ΣgD∞h
382 Si2- silcon diatomic anion 2ΣgD∞h
383 Si2+ silcon diatomic cation 2ΠD∞h
384 GeC Germanium monocarbide 1ΣC∞v
385 GeC Germanium monocarbide   
386 SiGe Silicon Germanium   
387 Ge2 Germanium diatomic 3ΣgD∞h
388 Ge2 Germanium diatomic 1ΣGD∞h
389 C2H Ethynyl radical 2ΣC∞v
390 C2H- Ethynyl anion 1ΣC∞v
391 C2H+ Ethynyl cation 1ΣC∞v
392 ZnCH2 Zinc methylene 3B1C2v
393 ZnCH2 Zinc methylene 1A1C2v
394 ZnCH2 Zinc methylene 1A'Cs
395 C2H2 Acetylene 1ΣgD∞h
396 C2H2+ acetylene cation 2ΠuD∞h
397 C2H2+ acetylene cation   
398 CCH2 vinylidene 1A1C2v
399 CCH2 vinylidene 3B2C2v
400 H2CC- vinylidene anion   
401 HCCH- acetylene anion   
402 HCCH- acetylene anion   
403 Si2H2 disilyne   
404 Si2H2 disilyne   
405 Si2H2 disilyne   
406 Si2H2 disilyne   
407 CH3Li methyl lithium 1A1C3v
408 CuCH3 monomethyl copper 1A1C3v
409 ZnCH3 Zinc monomethyl 2A1C3v
410 CH2BH methyleneborane 1A1C2v
411 C2H3 vinyl 2A'Cs
412 C2H3- vinyl anion 1A'Cs
413 C2H3+ vinyl cation 1A1C2V bridging H
414 C2H3+ vinyl cation 1A1C2V HCCH2
415 C2H4 Ethylene 1AgD2h
416 C2H4- Ethylene anion 2B2gD2h
417 C2H4- Ethylene anion 2AgC2h
418 C2H4+ Ethylene cation 2B3uD2h
419 C2H4+ Ethylene cation 2B3D2
420 CH3CH methylmethylene 3A"Cs
421 CH2SiH2 silaethylene 1A1C2v
422 Si2H4 Disilene   
423 Si2H4 Disilene   
424 Si2H4 Disilene   
425 CH3BH2 methylborane 1A'Cs
426 C2H5 Ethyl radical 2A'Cs
427 C2H5- Ethyl anion 1A'Cs
428 C2H5+ Ethyl cation 1A1C2v
429 C2H6 Ethane 1A1gD3d
430 C2H6 Ethane 1A1'D3h
431 C2H6+ ethane cation 2BgC2h
432 C2H6+ ethane cation 2AgCi
433 Si2H6 disilane 1EuD3d
434 GeH3CH3 methyl germane 1A1C3v
435 C2H7+ Ethane, protonated 1AC2
436 C2H7+ Ethane, protonated 1A1gD3d
437 LiN Lithium Nitride 3ΣC∞v
438 LiN Lithium Nitride 1ΣC∞v
439 LiN+ Lithium Nitride cation 4ΣC∞v
440 LiP Lithium monophosphide   
441 LiP Lithium monophosphide   
442 BeN Beryllium mononitride 4ΣC∞v
443 BeN Beryllium mononitride 2ΠC∞v
444 BeN- Beryllium mononitride anion 1ΣC∞v
445 BeN+ Beryllium mononitride cation 3ΣC∞v
446 BeN+ Beryllium mononitride cation 1ΣC∞v
447 MgN Magnesium Nitride   
448 MgN Magnesium Nitride   
449 BN- boron nitride anion 2ΣC∞v
450 AlN- aluminum mononitride anion 2ΣC∞v
451 AlN+ aluminum mononitride cation 2ΠC∞v
452 BP Boron monophosphide 3ΠC∞v
453 BP Boron monophosphide 1ΣC∞v
454 AlP Aluminum monophosphide 3ΣC∞v
455 AlP Aluminum monophosphide 3ΠC∞v
456 AlP Aluminum monophosphide 1ΣC∞v
457 GaN Gallium mononitride 3ΠC∞v
458 GaN Gallium mononitride 1ΣC∞v
459 GaP Gallium monophosphide 3ΣC∞v
460 GaP Gallium monophosphide 1ΣC∞v
461 GaAs Gallium arsenide 3Π 
462 GaAs Gallium arsenide 1Σ 
463 BN boron nitride 3ΠC∞v
464 BN boron nitride 1ΣC∞v
465 BN+ boron nitride cation 2ΠC∞v
466 AlN Aluminum nitride 3ΠiC∞v
467 AlN Aluminum nitride 1ΣC∞v
468 CN Cyano radical 2ΣC∞v
469 CN- cyanide anion 1ΣC∞v
470 CN+ Cyano cation 1ΣC∞v
471 CP- carbon monophosphide anion 1ΣC∞v
472 CP+ carbon monophosphide cation 3ΣC∞v
473 CP+ carbon monophosphide cation 1ΣC∞v
474 SiN- silicon mononitride anion 1ΣC∞v
475 SiN+ silicon mononitride cation 3ΠC∞v
476 SiP Silicon monophosphide 2ΠC∞v
477 SiP- Silicon monophosphide anion 1ΣC∞v
478 SiP+ Silicon monophosphide cation 3ΣC∞v
479 SiP+ Silicon monophosphide cation 1ΣC∞v
480 N2 Nitrogen diatomic 1ΣgD∞h
481 N2 Nitrogen diatomic   
482 N2- nitrogen diatomic anion 2ΠgD∞h
483 N2+ diatomic nitrogen cation 2ΣgD∞h
484 PN Phosphorus mononitride 1ΣC∞v
485 PN- phosphorus nitride anion 2ΠC∞v
486 PN+ phosphorus nitride cation 2ΠC∞v
487 P2 Phosphorus diatomic 1ΣgD∞h
488 P2- phosphorus diatomic anion 2ΠgD∞h
489 P2+ phosphorus diatomic cation 2ΠUD∞h
490 AsN Arsenic mononitride 1ΣC∞v
491 AsP Arsenic monophosphide 1ΣC∞v
492 As2 Arsenic diatomic 1ΣgD∞h
493 HNB hydrogen nitrogen boron 2ΣC∞v
494 HNC hydrogen isocyanide 1ΣC∞v
495 HCN Hydrogen cyanide 1ΣC∞v
496 HCN- Hydrogen cyanide anion 2A'Cs
497 HCN+ hydrogen cyanide cation 2ΠC∞v
498 HNC+ hydrogen isocyanide cation   
499 HCP+ Phosphaethyne cation   
500 NNH Dinitrogen monohydride 2A'Cs
501 NNH+ Dinitrogen monohydride cation 1ΣC∞v
502 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
503 LiNH2 lithium amide   
504 HBNH Boranimine 1ΣC∞v
505 CNH2 Aminomethylidyne radical 2B2C2v
506 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
507 H2CN Dihydrogen cyanide radical 2B2C2v
508 H2CN+ hydrocyanonium cation 1A1C2v
509 HCNH methyleneazane 2A'CS cis
510 HCNH methyleneazane 2A'CS trans
511 HCNH+ N-protonated HCN 1ΣC∞v
512 H2NN Isodiazene   
513 N2H2 (E)-diazene 1AgC2h
514 N2H2 (Z)-Diazene 1A1C2v
515 N2H2+ trans-diazene cation 2AGC2h
516 CH2NH Methanimine 1A'Cs
517 CH2NH+ Methanimine cation   
518 CHNH2 aminomethylene   
519 CHNH2+ Aminocarbene cation   
520 CH2PH Phosphaethene 1A'Cs
521 BH2NH2 Boranamine   
522 CH2NH2+ methyleneamine cation 1A1C2v
523 N2H4 Hydrazine 1AC2
524 N2H4+ hydrazine cation 2AGC2h
525 CH3NH2 methyl amine 1A'Cs
526 CH3NH2+ methyl amine cation 2A'Cs
527 SiH3NH2 Silane, amino   
528 N2H5+ protonated hydrazine 1A'Cs
529 BH3PH3 borane phosphine   
530 BH3NH3 borane ammonia 1A1C3v
531 CH3NH3 methyl ammonium radical 2A1C3v
532 CH3NH3+ protonated methylamine 1A1C3v
533 CH3PH3+ methyl phosphine, protonated 1A1C3v
534 NH3NH3 Ammonia Dimer 1AgC2h
535 NH3NH3 Ammonia Dimer 1A'Cs
536 N2H7+ ammonia ammonium dimer   
537 LiO lithium oxide 2ΣC∞v
538 LiO- lithium oxide anion 1ΣC∞v
539 LiO- lithium oxide anion 3ΣC∞v
540 LiO+ lithium oxide cation 3ΣC∞v
541 LiO+ lithium oxide cation 1ΣC∞v
542 LiS Lithium monosulfide 2ΠC∞v
543 LiS+ Lithium sulfide cation 3ΣC∞v
544 NaO sodium monoxide 2ΣC∞v
545 NaO- sodium oxide anion 1ΣC∞v
546 NaO+ sodium oxide cation 3ΣC∞v
547 KO Potassium monoxide 2ΣC∞v
548 KO+ Potassium monoxide cation 3ΣC∞v
549 NaS Sodium sulfide 2ΠC∞v
550 LiSe Lithium monoselenide   
551 BeO beryllium oxide 1ΣC∞v
552 BeO- Beryllium monoxide anion 2ΣC∞v
553 BeO+ Beryllium monoxide cation 2ΠC∞v
554 MgO- magnesium oxide anion 2ΣC∞v
555 MgO+ magnesium oxide cation 2ΠC∞v
556 CaO Calcium monoxide 1ΣC∞v
557 MgS- magnesium sulfide anion 2ΣC∞v
558 MgS+ magnesium sulfide cation 2ΠC∞v
559 CaS Calcium sulfide 1ΣC∞v
560 ZnO zinc monoxide 1ΣC∞v
561 ZnS Zinc sulfide 1Σ+C∞v
562 BeS- Beryllium monosulfide anion 2ΣC∞v
563 BeS+ Beryllium monosulfide cation 2ΠC∞v
564 BO boron monoxide 2ΣC∞v
565 BO- boron monoxide anion 1ΣC∞v
566 AlO- Aluminum monoxide anion 1ΣC∞v
567 AlO+ aluminum monoxide cation 1ΣC∞v
568 BS- boron monosulfide anion 1ΣC∞v
569 BS+ boron monosulfide cation 1ΣC∞v
570 AlS- aluminum monosulfide anion 1ΣC∞v
571 AlS+ aluminum monosulfide cation 1ΣC∞v
572 ScO Scandium monoxide 2ΣC∞v
573 GaO Gallium monoxide 2ΣC∞v
574 GaS Gallium monosulfide   
575 BO+ boron monoxide cation 1ΣC∞v
576 CO Carbon monoxide 1ΣC∞v
577 CO Carbon monoxide 3ΠC∞v
578 CO- carbon monoxide anion 2ΠC∞v
579 CO+ carbon monoxide cation 2ΣC∞v
580 CS carbon monosulfide 1ΣC∞v
581 CS- carbon monosulfide anion 2ΠC∞v
582 CS+ carbon monosulfide cation 2ΣC∞v
583 SiO Silicon monoxide 1ΣC∞v
584 SiO- silicon monoxide anion 2ΠC∞v
585 SiO+ silicon monoxide cation 2ΣC∞v
586 SiS silicon monosulfide 1ΣC∞v
587 SiS- silicon monosulfide anion 2ΠC∞v
588 SiS+ silicon monosulfide cation 2ΣC∞v
589 TiO Titanium monoxide 3ΔC∞v
590 CSe Carbon monoselenide 1ΣC∞v
591 CSe- Carbon monoselenide anion 2ΠC∞v
592 CSe+ Carbon monoselenide cation 2ΣC∞v
593 GeO Germanium monoxide 1ΣC∞v
594 GeS Germanium monosulfide 1ΣC∞v
595 SiSe Silicon Monoselenide   
596 SiSe+ Silicon Monoselenide cation   
597 GeSe Germanium monoselenide   
598 NO Nitric oxide 2ΠC∞v
599 NO- nitric oxide anion 3ΣC∞v
600 NO- nitric oxide anion 1ΔC∞v
601 NO+ nitric oxide cation 1ΣC∞v
602 NS Mononitrogen monosulfide 2ΠC∞v
603 NS- nitrogen sulfide anion 3ΣC∞v
604 NS- nitrogen sulfide anion 1ΣC∞v
605 NS+ nitrogen sulfide cation 1ΣC∞v
606 PO Phosphorus monoxide 2ΠC∞v
607 PO- phosphorus monoxide anion 3ΣC∞v
608 PO+ phosphorus monoxide cation 1ΣC∞v
609 PS phosphorus sulfide 2ΣC∞v
610 PS- phosphorus monosulfide anion 3ΣC∞v
611 PS- phosphorus monosulfide anion 1ΣC∞v
612 PS+ phosphorus monosulfide cation 1ΣC∞v
613 VO Vanadium monoxide 4Σ- 
614 AsO Arsenic monoxide 2ΠC∞v
615 NSe Nitrogen monoselenide 2ΠC∞v
616 AsS Arsenic monosulfide 2ΠC∞v
617 PSe Phosphorus monoselenide 2ΠC∞v
618 AsSe Arsenic monoselenide 2ΠC∞v
619 O2 Oxygen diatomic 3ΣgD∞h
620 O2 Oxygen diatomic 1ΔgD∞h
621 O2- oxygen diatomic anion 2ΠD∞h
622 O2-- dioxygen dianion   
623 O2+ diatomic oxygen cation 2ΠgD∞h
624 SO Sulfur monoxide 3ΣC∞v
625 SO Sulfur monoxide 1ΣC∞v
626 SO- sulfur monoxide anion 2ΠC∞v
627 SO+ sulfur monoxide cation 2ΠC∞v
628 S2 Sulfur diatomic 3ΣgD∞h
629 S2 Sulfur diatomic 1ΣD∞h
630 S2- sulfur diatomic anion 2ΠD∞h
631 S2+ sulfur diatomic cation 2ΠD∞h
632 SeO Selenium monoxide 3ΣC∞v
633 SeO Selenium monoxide 1?C∞v
634 SeO- selenium monoxide anion 2ΠC∞v
635 SeO+ selenium monoxide cation 2ΠC∞v
636 SeS Selenium monosulfide 3ΣC∞v
637 SeS- selenium monosulfide anion 2ΠC∞v
638 SeS+ selenium monosulfide cation 2ΠC∞v
639 TeO Tellurium monoxide   
640 Se2 Selenium diatomic 3ΣgD∞h
641 Se2 Selenium diatomic 1Σg+D∞h
642 Se2- selenium diatomic anion 2ΠD∞h
643 Se2+ selenium diatomic cation 2ΠgD∞h
644 Te2 Tellurium diatomic   
645 LiOH lithium hydroxide 1ΣC∞v
646 KOH Potassium hydroxide 1ΣC∞v
647 BeOH beryllium monohydroxide 2A'Cs
648 BeOH beryllium monohydroxide 2ΣC∞v
649 CaOH Calcium monohydroxide 2Σ+C∞v
650 HBO Boron hydride oxide 1ΣC∞v
651 HBS hydrogen boron sulfide 1ΣC∞v
652 COH Hydroxymethylidyne   
653 COH+ Carbon Monoxide, protonated 1ΣC∞v
654 HCO Formyl radical 2A'Cs
655 HCO- formyl anion 1A'Cs
656 HCO+ Formyl cation 1ΣC∞v
657 HCS Thioformyl radical 2A'Cs
658 HCS- Thioformyl anion 1A'Cs
659 HCS+ Thioformyl cation 1ΣC∞v
660 HNO Nitrosyl hydride 1A'Cs
661 HNO- Nitrosyl hydride anion 2A"Cs
662 HNO+ Nitrosyl hydride cation 2A'Cs
663 NOH Hydroxyimidogen 3A"Cs
664 NOH+ O-protonated nitric oxide 2A'Cs
665 HNS Sulfur imide 1A'Cs
666 HNS- Sulfur imide anion 2ACs
667 HO2 Hydroperoxy radical 2A"Cs
668 HO2- Hydroperoxy anion 1A'Cs
669 HO2+ Hydroperoxy cation 3A"Cs
670 HO2+ Hydroperoxy cation 1A'Cs
671 HSO+ Sulfur Monoxide, S-protonated   
672 SOH Sulfur Hydroxide   
673 SOH+ Sulfur Monoxide, protonated   
674 HS2 Thiosulfeno radical 2A"Cs
675 H2CO Formaldehyde 1A1C2v
676 H2CO- formaldehyde anion 2A'Cs
677 H2CO- formaldehyde anion   
678 H2CO+ formaldehyde cation 2B2C2v
679 HOCH hydroxycarbene 1A'CS trans
680 HOCH hydroxycarbene 1A'CS cis
681 H2CS Thioformaldehyde 1A1C2v
682 H2CS- thioformaldehyde anion   
683 H2CS- thioformaldehyde anion   
684 H2CS+ thioformaldehyde cation 2B2C2v
685 H2CSe Selenoformaldehyde   
686 H2NO nitroxide 2B1C2v
687 H2NO nitroxide 2A'Cs
688 H2O2 Hydrogen peroxide 1AC2
689 H2O2 Hydrogen peroxide 1AgC2h
690 H2O2+ Hydrogen peroxide cation 2BgC2h
691 H2O2+ Hydrogen peroxide cation 2A1C2v
692 H2OO water oxide   
693 HOSH hydrogen thioperoxide   
694 H2S2 Disulfane 1AC2
695 H2S2+ hydrogen disulfide cation 2BgC2h
696 H2Se2 hydrogen diselenide   
697 CH2OH Hydroxymethyl radical 2AC1
698 CH2OH+ hydroxymethyl cation 1A'Cs
699 CH3O- methoxy anion 1A1C3v
700 CH3O+ Methoxy cation 3A1C3v
701 H2CSH+ Thioformaldehyde, protonated 1A'Cs
702 NH2OH hydroxylamine 1A'Cs
703 NH2OH+ Hydroxylamine cation   
704 NH3O Ammonia Oxide 1A1C3v
705 H2POH Phosphinous acid 1A1'CS trans
706 H2POH Phosphinous acid 1A1'CS cis
707 H3PO Phosphine oxide 1A1C3v
708 NH2SH Thiohydroxylamine   
709 NH2SH Thiohydroxylamine   
710 NH3S sulfidoazane   
711 H3O2+ hydrogen peroxide, protonated 1A'Cs
712 CH3OH Methyl alcohol 1A'Cs
713 CH3OH- Methyl alcohol anion 2A'Cs
714 CH3OH- Methyl alcohol anion 2A'CS eclipsed
715 CH3OH+ Methyl alcohol cation 2A"Cs
716 CH3OH+ Methyl alcohol cation 2AC1
717 CH3SH Methanethiol 1A'Cs
718 CH3SH+ Methanethiol cation 2A"Cs
719 SiH3OH silanol   
720 CH3SeH Methane selenol 1A'Cs
721 NH2OH2+ protonated hydroxylamine   
722 NH3OH+ N-protonated hydroxylamine   
723 H2OH2O water dimer 1A'Cs
724 CH3OH2+ Methanol, protonated 1A'Cs
725 CH3SH2+ protonated methylsulfide 1A'Cs
726 H5O2+ Dihydroxonium ion 1AC2
727 LiF lithium fluoride 1ΣC∞v
728 LiCl lithium chloride 1ΣC∞v
729 LiCl- lithium chloride anion 2ΣC∞v
730 LiCl+ lithium chloride cation 2ΠC∞v
731 NaF sodium fluoride 1ΣC∞v
732 NaF- sodium fluoride anion 2ΣC∞v
733 NaF+ sodium fluoride cation 2ΣC∞v
734 KF Potassium Fluoride 1ΣC∞v
735 NaCl Sodium Chloride 1ΣC∞v
736 NaCl- sodium chloride anion 2ΣC∞v
737 NaCl+ sodium chloride cation 2ΠC∞v
738 KCl Potassium Chloride 1ΣC∞v
739 CuF Copper monofluoride 1ΣC∞v
740 LiBr Lithium Bromide 1ΣC∞v
741 LiBr- lithium bromide anion 2ΣC∞v
742 LiBr+ lithium bromide cation 2ΠC∞v
743 CuCl Copper monochloride 1ΣC∞v
744 NaBr Sodium Bromide 1ΣC∞v
745 NaBr- sodium bromide anion 2ΣC∞v
746 NaBr+ sodium bromide cation 2ΠC∞v
747 KBr Potassium Bromide 1ΣC∞v
748 LiI Lithium Iodide   
749 NaI Sodium Iodide   
750 LiF- lithium fluoride anion 2ΣC∞v
751 LiF+ lithium fluoride cation 2ΠC∞v
752 BeF- Beryllium monofluoride anion 1ΣC∞v
753 BeF+ Beryllium monofluoride cation 1ΣC∞v
754 MgF- magnesium fluoride anion 1ΣC∞v
755 MgF+ magnesium fluoride cation 1ΣC∞v
756 CaF Calcium monofluoride 2ΣC∞v
757 MgCl- magnesium monochloride anion 1ΣC∞v
758 MgCl+ magnesium monochloride cation 1ΣC∞v
759 CaCl calcium monochloride 2ΣC∞v
760 TiCl Titanium Monochloride 4ΣC∞v
761 ZnF Zinc monofluoride 2ΣC∞v
762 ZnCl Zinc monochloride 2ΣC∞v
763 CaBr Calcium monobromide   
764 BeCl- beryllium monochloride anion 1ΣC∞v
765 BeCl+ beryllium monochloride cation 1ΣC∞v
766 BF Boron monofluoride 1ΣC∞v
767 BF- Boron monofluoride anion 2ΠC∞v
768 BF+ Boron monofluoride cation 2ΣC∞v
769 AlF Aluminum monofluoride 1Σ+C∞v
770 AlF- Aluminum monofluoride anion 2ΠC∞v
771 AlF+ Aluminum monofluoride cation 2ΣC∞v
772 BCl- boron monochloride anion 2ΠC∞v
773 BCl+ boron monochloride cation 2ΣC∞v
774 AlCl Aluminum monochloride 1ΣC∞v
775 AlCl- aluminum monochloride anion 2ΠC∞v
776 AlCl+ aluminum monochloride cation 2ΣC∞v
777 ScF Scandium monofluoride 1ΣC∞v
778 BBr Boron monobromide 1ΣC∞v
779 GaF Gallium monofluoride 1ΣC∞v
780 GaF+ Gallium monofluoride cation 2ΣC∞v
781 AlBr Aluminum monobromide   
782 GaCl Gallium monochloride 1ΣGC∞v
783 GaCl+ Gallium monochloride cation 2ΣC∞v
784 AlI Aluminum monoiodide   
785 GaBr Gallium monobromide   
786 CF Fluoromethylidyne 2ΠC∞v
787 CF- carbon monofluoride anion 3ΣC∞v
788 CF- carbon monofluoride anion 1ΣC∞v
789 CF+ carbon monofluoride cation 1ΣC∞v
790 CCl- carbon monochloride anion 3ΣC∞v
791 CCl+ carbon monochloride cation 1ΣC∞v
792 SiF silicon monofluoride 2ΠC∞v
793 SiF- silicon monofluoride anion 3ΣC∞v
794 SiF+ silicon monofluoride cation 1ΣC∞v
795 SiCl Clorosilylidyne 2ΠC∞v
796 SiCl- silicon monochloride anion 3ΣC∞v
797 SiCl+ silicon monochloride cation 1ΣC∞v
798 CBr Carbon monobromide 2ΠC∞v
799 GeF Germanium monofluoride 2ΠC∞v
800 GeF+ Germanium monofluoride cation 1ΣC∞v
801 GeCl Germanium monochloride 2ΠC∞v
802 GeCl+ Germanium monochloride cation   
803 SiBr Silicon monobromide 2ΠC∞v
804 SiBr+ Silicon monobromide cation   
805 NF nitrogen fluoride 1ΣC∞v
806 NF- nitrogen monofluorine anion 2ΠC∞v
807 NF+ nitrogen monofluoirde cation 2ΠC∞v
808 NCl nitrogen monochloride 3ΣC∞v
809 NCl nitrogen monochloride 1ΣC∞v
810 NCl- nitrogen monochloride anion 2ΠC∞v
811 NCl+ nitrogen monochloride cation 2ΠC∞v
812 PF phosphorus monofluoride 1ΔC∞v
813 PF- phosphorus monofluoride anion 2ΠC∞v
814 PF+ phosphorus monofluoride cation 2ΠC∞v
815 PCl phosphorus chloride 1ΣC∞v
816 PCl- phosphorus monochloride anion 2ΠC∞v
817 PCl+ phosphorus monochloride cation 2ΠC∞v
818 AsF Arsenic monofluoride 3ΣC∞v
819 AsF Arsenic monofluoride 1ΔC∞v
820 NBr nitrogen monobromide 3Σ-C∞v
821 AsCl Arsenic monochloride 3ΣC∞v
822 PBr Phosphorus monobromide   
823 FO Oxygen monofluoride 2ΠC∞v
824 FO- flourine oxide anion 1ΣC∞v
825 FO+ fluorine monoxide cation 3ΣC∞v
826 ClO Monochlorine monoxide 2ΠC∞v
827 ClO- chlorine monoxide anion 1ΣC∞v
828 ClO+ chlorine monoxide cation 3ΣC∞v
829 ClO+ chlorine monoxide cation 1ΣC∞v
830 SF Monosulfur monofluoride 2ΠC∞v
831 SF- sulfur monofluoride anion 1ΣC∞v
832 SF+ sulfur monofluoride cation 3ΣC∞v
833 SF+ sulfur monofluoride cation 1ΣC∞v
834 SCl sulfur monochloride 2ΠC∞v
835 SCl- sulfur monochloride anion 1ΣC∞v
836 SCl+ sulfur monochloride cation 3ΣgC∞v
837 SCl+ sulfur monochloride cation 1ΣC∞v
838 BrO Bromine monoxide 2ΠC∞v
839 BrO- Bromine monoxide anion 1ΣC∞v
840 BrO+ Bromine monoxide cation   
841 SeF Selenium monofluoride 2ΠC∞v
842 SBr Sulfur monobromide radical   
843 SBr+ Sulfur monobromide cation   
844 SeCl Selenium monochloride 2ΠC∞v
845 IO Iodine monoxide   
846 SeBr Selenium monobromide   
847 BrCl Bromine monochloride 1ΣC∞v
848 F2 Fluorine diatomic 1ΣgD∞h
849 F2- flourine diatomic anion 2ΣuD∞h
850 F2+ flourine diatomic cation 2ΠgD∞h
851 ClF Chlorine monofluoride 1Σ+C∞v
852 ClF- clorine monofluoride anion 2ΣC∞v
853 ClF+ clorine monofluoride cation 2ΠC∞v
854 Cl2 Chlorine diatomic 1ΣgD∞h
855 Cl2- chlorine diatomic anion 2ΣuD∞h
856 Cl2+ chlorine diatomic cation 2ΠgD∞h
857 BrF Bromine monofluoride 1ΣC∞v
858 BrF- bromine fluoride anion 2ΣC∞v
859 BrF+ bromine fluoride cation 2ΠC∞v
860 BrCl- bromine chloride anion 2ΣC∞v
861 BrCl+ bromine chloride cation 2ΠC∞v
862 IF Iodine monofluoride 1ΣC∞v
863 Br2 Bromine diatomic 1ΣgD∞h
864 Br2- bromine diatomic anion 2ΣuD∞h
865 Br2+ bromine diatomic cation 2ΠgD∞h
866 ICl Iodine monochloride 1ΣC∞v
867 IBr Iodine monobromide 1ΣC∞v
868 I2 Iodine diatomic 1ΣgD∞h
869 I2+ Iodine diatomic cation 2ΠgD∞v
870 HCF Fluoromethylene 1A'Cs
871 HCF Fluoromethylene 3A"Cs
872 HCCl Chloromethylene 1A'Cs
873 HCCl Chloromethylene 3A"Cs
874 HSiF fluorosilylene   
875 HSiCl Chlorosilylene   
876 HSiBr monobromosilylene   
877 CHBr bromomethylene 1A'Cs
878 CHBr bromomethylene 3A"Cs
879 HOF Hypofluorous acid 1A'Cs
880 HOCl hypochlorous acid 1A'Cs
881 HOCl+ hypochlorous acid cation   
882 HOBr Hypobromous acid 1A'Cs
883 HOBr+ Hypobromous acid cation 2A"Cs
884 HOI Hypoiodous acid   
885 F2H+ Fluorine, protonated 1A'Cs
886 FHF- Hydrogen difluoride anion 1ΣgD∞h
887 ClFH+ Chlorine fluoride, F-protonated   
888 FClH+ Chlorine fluoride, Cl-protonated   
889 Cl2H+ Chlorine, protonated 1A'Cs
890 CH2Br bromomethyl radical 2A'Cs
891 CH2Br bromomethyl radical   
892 CH2F fluoromethyl radical 2ACs
893 CH2F+ fluoromethyl cation   
894 CH2Cl+ chloromethyl cation   
895 CH2Cl chloromethyl radical 2A'Cs
896 CH2Cl chloromethyl radical 2B1C2v
897 NH2F monofluoroamine 1A'Cs
898 NH2Cl chloramine 1A'Cs
899 CH3F+ methyl fluoride cation   
900 CD3F methylfluoride-d3 1A1C3v
901 CH3F Methyl fluoride 1A1C3v
902 CD3Cl methyl chloride d3 1A1C3v
903 CH3Cl Methyl chloride 1A1C3v
904 CH3Cl+ Methyl chloride cation   
905 SiH3F monofluorosilane 1A1C3v
906 SiH3Cl chlorosilane 1A1C1
907 CH3Br methyl bromide 1A1C3v
908 GeH3F monofluorogermane   
909 GeH3Cl monochlorogermane   
910 SiH3Br bromosilane 1A1C3v
911 CH3I methyl iodide 1A1C3v
912 SiH3I Silyl Iodide   
913 NH3Cl+ protonated monochloroammonia   
914 CH3ClH+ methyl chloride, protonated   
915 NH4Cl Ammonium chloride   
916 LiNe+ Lithium Neon cation   
917 Ne2 Neon diatomic 1ΣgD∞h
918 Ne2+ Neon diatomic cation 2ΣuD∞h
919 Ar2 Argon diatomic 1SgD∞h
920 Ar2+ Argon diatomic cation 2ΣuD∞h
921 Li3 Lithium trimer 2B2C2v
922 Li3+ Lithium trimer cation 1A1'D3h
923 C3 carbon trimer 1ΣgD∞h
924 C3 carbon trimer 1A1C2v
925 C3+ carbon trimer cation 2ΣuD∞h
926 SiC2 Silicon dicarbide   
927 C3H3 cyclopropenyl radical 2A'Cs
928 C3H3- Propargyl anion 1A'Cs
929 C3H3+ cyclopropenyl cation 1A1D3h
930 C3H3+ Propargyl cation 1A1C2v
931 C3H4 cyclopropene 1A1C2v
932 CH2CCH2 allene 1A1D2d
933 CH3CCH propyne 1A'C3v
934 C3H5 Allyl radical 2A2C2v
935 C3H5 Allyl radical 2A"Cs
936 C3H5+ Allyl cation 1A1C2v
937 CH3CHCH 1-propenyl radical 2A'Cs
938 Zn(CH3)2 dimethyl zinc 1A1'D3h
939 Zn(CH3)2 dimethyl zinc 1A1GD3d
940 C3H6 Cyclopropane 1A1'D3h
941 CH2CHCH3 Propene 1A'Cs
942 C3H7 n-Propyl radical 2A"C1
943 C3H7+ cyclopropane, protonated   
944 CH3CHCH3 Isopropyl radical 2AC2
945 CH3CHCH3+ Isopropyl cation 1AC2
946 C3H8 Propane 1A1C2v
947 SiH2(CH3)2 dimethylsilane 1A1C2v
948 Si3H8 trisilane   
949 LiCN lithium cyanide 1ΣC*V LiCN
950 LiCN lithium cyanide 1A'Cs
951 LiCN lithium cyanide 1ΣC*V LiNC
952 NaCN Sodium Cyanide 1ΣC∞v
953 NaCN Sodium Cyanide 1ACs
954 NaCN Sodium Cyanide 1ΣC∞v
955 KCN Potassium cyanide 1ΣC∞v
956 KCN Potassium cyanide 1ΣC∞v
957 KCN Potassium cyanide 1A'Cs
958 ZnCN Zinc monocyanide 2ΣC∞v
959 ZnNC Zinc isocyanide 2ΣC∞v
960 AlCN Aluminum monocyanide   
961 AlNC Aluminum isocyanide   
962 CN2 3H-Diazirin-3-ylidene 1A1C2v
963 CNN Diazocarbene   
964 NCN Cyanoimidogen 3ΣgD∞h
965 NCN Cyanoimidogen 1ΣgD∞h
966 N3 azide radical 2ΠgD∞h
967 N3- azide anion 1ΣGD∞h
968 N3+ azide cation 3ΣgD∞h
969 N3+ azide cation 3ΣC∞v
970 HCCN cyanomethylene 3A"Cs
971 HCCN cyanomethylene 3ΣC∞v
972 HCCN cyanomethylene   
973 HN3 hydrogen azide 1A'Cs
974 HN3+ Hydrazoic acid cation   
975 HNCNH diiminomethane 1AC2
976 CH2N2 diazirine 1A1C2v
977 CH2NN diazomethane 1A1C2v
978 NH2CN cyanamide 1A1C2v
979 HNNNH+ 1,2-Triazadienium   
980 NH2NN+ hydrazoic acid, protonated   
981 CH3CN Acetonitrile 1A1C3v
982 CH3CN- acetonitrile anion 2EC3v
983 CH3CN- acetonitrile anion 2A'Cs
984 CH3CN+ Acetonitrile cation 2A"Cs
985 CH3NC methyl isocyanide 1A1C3v
986 CHNCH2 2H-Azirine   
987 CHNHCH 1H-Azirine   
988 H2CCNH Ethenimine   
989 H2CNCH methyleneaminomethylene   
990 HCCNH2 Ethynamine   
991 HCNCH2+ 2H-Azirine cation   
992 HNCNH2+ diiminomethane, protonated 1A'Cs
993 NCNH3+ Cyanamide, protonated 1A1C3v
994 NH2CNH+ cyanamide, cn protonated   
995 NH3CN+ cyanamide, amine protonated   
996 CH2CHNH vinylazine 2A"CS cis
997 CH2CHNH vinylazine 2A"CS trans
998 CH3CHN methylmethaniminyl radical 2A'Cs
999 NHCHNH2 aminomethanimine 1AC1
1000 CH2CHNH2 aminoethene 1AC1
1001 CH2NCH3 N-methylmethanimine 1A'Cs
1002 CH3CHNH ethanimine 1A'CS NH up
1003 CH3CHNH ethanimine 1A'CS NH down
1004 C2H5NH+ Protonated Aziridine 1A1C2v
1005 C2H6N+ aziridine, protonated 1A1C2v
1006 NH2CH2NH2 diaminomethane 1A1C2v
1007 CH3CH2NH2 Ethylamine 1A'Cs
1008 CH3CH2NH2 Ethylamine   
1009 CH3PHCH3 dimethylphosphine 1A'Cs
1010 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1011 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1012 Li2O dilithium oxide 1ΣgD∞h
1013 Li2O+ dilithium oxide cation 2ΠD∞h
1014 Li2S dilithium sulfide 1ΣGD∞h
1015 Li2S dilithium sulfide 1A1C2v
1016 Na2O disodium monoxide 1ΣgLinear
1017 Na2O disodium monoxide 1A1C2v
1018 Na2S Sodium sulfide   
1019 Na2S Sodium sulfide   
1020 LiO2 Lithium dioxide   
1021 NaO2 Sodium superoxide   
1022 CCO Dicarbon monoxide 3ΣC∞v
1023 CCO Dicarbon monoxide 1ΠC∞v
1024 CNO- fulminate 1ΣC∞v
1025 NCO isocyanato radical 2ΠC∞v
1026 NCO- cyanate 1ΣC∞v
1027 SCN thiocyanato radical 2ΠC∞v
1028 SCN- thiocyanide anion 1ΣC∞v
1029 BO2- Boron dioxide anion 1ΣgD∞h
1030 BO2+ Boron dioxide cation 3ΣgD∞h
1031 N2O Nitrous oxide 1ΣC∞v
1032 N2O- Nitrous oxide anion 2A'Cs
1033 N2O+ Nitrous oxide cation 2ΠC∞v
1034 NNS Nitrogen sulfide 1ΣC∞v
1035 PPO Phosphorus oxide phosphide 1ΣC∞v
1036 CO2 Carbon dioxide 1ΣgD∞h
1037 CO2- Carbon dioxide anion 2A1C2v
1038 CO2+ Carbon dioxide cation 2ΠgD∞h
1039 CO2+ Carbon dioxide cation 2ΠC∞v
1040 OCS Carbonyl sulfide 1ΣC∞v
1041 OCS+ Carbonyl sulfide cation 2ΠC∞v
1042 CS2 Carbon disulfide 1ΣgD∞h
1043 CS2- Carbon disulfide anion 2A1C2v
1044 CS2+ Carbon disulfide cation 2ΠD∞h
1045 TiO2 Titanium dioxide 1A1C2v
1046 SiS2 Silicon disulfide 1ΣGD∞h
1047 GeO2 Germanium dioxide 1ΣgD∞h
1048 OCSe Carbonyl selenide 1ΣC∞v
1049 SCSe Carbon sulfide selenide   
1050 GeS2 Germanium disulfide 1ΣGD∞h
1051 CSe2 Carbon diselenide 1A1D∞h
1052 SCTe Carbon sulfide Telluride   
1053 NO2 Nitrogen dioxide 2A1C2v
1054 NO2- Nitrogen dioxide anion 1A1C2v
1055 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1056 NSO sulfinyl amidogen   
1057 PO2 Phosphorus dioxide 2A1C2v
1058 PO2- Phosphorus dioxide anion 1A1C2v
1059 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1060 SNO Nitrogen oxide sulfide   
1061 AsO2 Aresenic dioxide 2A1C2v
1062 O3 Ozone 1A1Cs
1063 O3- Ozone anion 2B1C2v
1064 SO2 Sulfur dioxide 1A1C2v
1065 SO2- Sulfur dioxide anion 2B1C2v
1066 SO2+ Sulfur dioxide cation 2A1C2v
1067 SSO Disulfur monoxide 1A'Cs
1068 S3 Sulfur trimer 1A1C2v
1069 S3 Sulfur trimer   
1070 S3- Sulfur trimer anion 2B1C2v
1071 S3+ Sulfur trimer cation 2B2C2v
1072 SeO2 Selenium dioxide 1A1C2v
1073 SeO2+ Selenium dioxide cation 2A1C2v
1074 TeO2 Tellurium Dioxide   
1075 HCCO ketenyl radical 2ΠC∞v
1076 HCCO ketenyl radical 2A"Cs
1077 HCNO fulminic acid 1ΣC∞v
1078 HCNO fulminic acid 1A'Cs
1079 HNCO Isocyanic acid 1A'Cs
1080 HOCN cyanic acid 1A'Cs
1081 HNCS Isothiocyanic acid   
1082 HNCS Isothiocyanic acid   
1083 HSCN thiocyanic acid 1A'Cs
1084 HCO2- formate anion 1A1C2v
1085 HNNO+ Nitrous oxide, N-protonated 1A'Cs
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 O3H+ protonated ozone 1A'Cs
1093 O3H+ protonated ozone   
1094 SO2H+ protonated sulfur dioxide 1A'Cs
1095 C2H2O Oxirene 1A1C2v
1096 CH2CO Ketene 1A1C2v
1097 CH2CO+ Ketene cation 2B1C2v
1098 HCCOH ethynol 1A'Cs
1099 CH2CS Thioketene   
1100 Be(OH)2 Beryllium hydroxide   
1101 Be(OH)2 Beryllium hydroxide   
1102 Be(OH)2 Beryllium hydroxide   
1103 Mg(OH)2 Magnesium dihydroxide 1AC2
1104 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1105 NH2NO Nitrosamide 1AC1
1106 CH2O2 Dioxirane 1A1C2v
1107 H2COO Dioxymethyl radical 2A'Cs
1108 H2COO+ dioxymethyl cation 2A'Cs
1109 HCOOH Formic acid 1A'Cs
1110 HCOOH Formic acid   
1111 H2O3 Hydrogen trioxide 1AC2
1112 HSSSH trisulfane 1AC2
1113 HSSSH trisulfane 1A'Cs
1114 NaOCH3 Sodium methoxide 1A1C3v
1115 CH2BOH hydroxy(methylene)borane 1A'Cs
1116 BH3CO Borane carbonyl 1A1C3v
1117 CH3BO Borane, methyloxo- 1A1C3v
1118 CH2CHO Vinyloxy radical 2A"Cs
1119 CH2COH+ ketene, protonated   
1120 CH3CO Acetyl radical 2A'Cs
1121 CH3CO+ acetyl cation 1A1C3v
1122 CH2NOH formaldoxime 1A'Cs
1123 CH3NO nitrosomethane 1A'Cs
1124 CHONH2 formamide 1A'Planar
1125 CHONH2 formamide 1ANon-Planar
1126 CNOH3 1,2-oxaziridine 1AC1
1127 HOCHNH hydroxymethylimine 1A'CS H all up
1128 HOCHNH hydroxymethylimine 1A'CS OH down
1129 HOCHNH hydroxymethylimine 1A'CS CH 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 C2H4S Thiirane 1A1C2v
1143 CH2CHSH Ethenethiol   
1144 CH3CHS Thioacetaldehyde 1A'C1
1145 H2CONH2+ protonated formamide 1A'Cs
1146 NH2CHOH+ Formamide, O-protonated   
1147 CH2(OH)2 methanediol 1AC2
1148 CH3OOH Methyl peroxide 1AC1
1149 CH3SSH Hydrogen methyl disulfide   
1150 HSCH2SH Methanedithiol   
1151 C2H4OH+ ethylene oxide, protonated 1A'Cs
1152 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1153 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1154 CH3CH2O Ethoxy radical 2A'Cs
1155 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1156 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1157 CH3OCH2 methoxymethyl radical 2AC1
1158 NH2CH2OH aminomethanol   
1159 CH3CH2OH Ethanol 1A'Cs
1160 CH3CH2SH ethanethiol 1A'Cs
1161 CH3CH2SH ethanethiol 1AC1
1162 CH3SCH3 Dimethyl sulfide 1A1C2v
1163 CH3SCH3+ dimethyl sulfide cation   
1164 CH3SeCH3 dimethylselenide 1A1C2v
1165 CuF2 Copper difluoride 2ΠgD∞h
1166 ZnF2 Zinc difluoride 1ΣGD∞h
1167 CNF iso cyanogen fluoride 1ΣC∞v
1168 FCN Cyanogen fluoride 1ΣC∞v
1169 BrCN Cyanogen bromide 1ΣC∞v
1170 ICN Cyanogen iodide 1ΣC∞v
1171 FBO Boron monofluoride monoxide   
1172 BeF2 Beryllium fluoride 1ΣgD∞h
1173 MgF2 Magnesium fluoride 1ΣgD∞h
1174 BeCl2 Beryllium chloride 1ΣgD∞h
1175 MgCl2 Magnesium dichloride 1ΣgC2v
1176 CaCl2 Calcium Chloride 1ΣgD∞h
1177 BeBr2 Beryllium bromide   
1178 CaBr2 Calcium dibromide   
1179 FCO Carbonyl fluoride 2A'Cs
1180 FCO+ Carbonyl fluoride cation 1ΣC∞v
1181 ClCO carbonyl monochloride 2A'Cs
1182 BF2 Boron difluoride radical 2A1C2v
1183 FNO Nitrosyl fluoride 1A'Cs
1184 ClNO Nitrosyl chloride 1A'Cs
1185 FNS Thionitrosyl fluoride 1A'Cs
1186 FSN Thiazyl fluoride 1A'Cs
1187 OPCl Phosphorus oxychloride   
1188 BrNO Nitrosyl bromide 1A'Cs
1189 INO Nitrosyl iodide 1A'Cs
1190 CF2 Difluoromethylene 1A1D∞h
1191 CF2 Difluoromethylene 3B1C2v
1192 CF2- Difluoromethylene anion 2B1C2v
1193 CF2+ Difluoromethylene cation 2A1C2v
1194 CFCl chlorofluoromethylene 1A'Cs
1195 SiF2 Silicon difluoride 1A1C2v
1196 SiF2 Silicon difluoride 3B1C2v
1197 SiF2+ Silicon difluoride cation 2A1C2v
1198 CCl2 dichloromethylene 1A1C2v
1199 CCl2- dichloromethylene anion 2B1C2v
1200 CCl2+ dichloromethylene cation 2A1C2v
1201 GeF2 Germanium difluoride 1A1C2v
1202 GeCl2 Germanium dichloride 1A1C2v
1203 CBr2 dibromomethylene 1A1C2v
1204 CBr2 dibromomethylene 3B1C2v
1205 FOO+ Fluorine dioxide cation   
1206 ClOO+ chloroperoxy cation 1A'Cs
1207 OClO Chlorine dioxide 2B1D∞h
1208 OClO- Chlorine dioxide anion 1A'Cs
1209 OClO+ Chlorine dioxide cation 1A1C2v
1210 ClSO Sulfur chloride oxide 2A"Cs
1211 BrOO Bromine dioxide   
1212 OBrO Bromine dioxide radical 2B1C2v
1213 NF2+ Difluoroamino cation 1A1C2v
1214 PF2 Phosphorus difluoride   
1215 PF2+ Phosphorus difluoride cation   
1216 FClO chlorosyl fluoride 1A'Cs
1217 ClOF Chlorine hypofluorite 1A'Cs
1218 SF2 sulfur difluoride 1A1C2v
1219 SF2- sulfur difluoride anion 2A'Cs
1220 SF2- sulfur difluoride anion 2ΠD∞h
1221 SF2+ sulfur difluoride cation 2B1C2v
1222 SCl2 Sulfur dichloride 1A1C2v
1223 SeF2 Selenium difluoride   
1224 BrOCl Bromine hypochlorite 1A'Cs
1225 SeCl2 Selenium Dichloride   
1226 SBr2 Sulfur dibromide   
1227 SeBr2 Selenium dibromide   
1228 BrOBr Bromine oxide 1A1C2v
1229 F3- trifluoride anion 1ΣgD∞h
1230 Cl3- trichloride anion 1ΣgD∞h
1231 Br3- tribromide anion   
1232 I3- triiodide   
1233 SFCl Sulfur chloride fluoride   
1234 HCCF Fluoroacetylene 1ΣC∞v
1235 HCCF+ fluoroacetylene cation 2ΠC∞v
1236 HCCCl Chloroacetylene 1ΣC∞v
1237 HCCBr bromoacetylene 1ΣC∞v
1238 HFCO formyl fluoride 1A'Cs
1239 HFCO+ formyl fluoride cation 2A'Cs
1240 COHCl Formyl chloride 1A'Cs
1241 COHBr Formyl bromide 1A'Cs
1242 CHCl2 dichloromethyl radical 2B1C2v
1243 CHCl2 dichloromethyl radical 2A'Cs
1244 CHF2 difluoromethyl radical 2ACs
1245 CHF2+ difluoromethyl cation   
1246 CHFCl Chlorofluoromethyl radical   
1247 CHFCl+ Chlorofluoromethyl cation   
1248 CHCl2+ dichloromethyl cation   
1249 CHBr2 dibromomethyl radical   
1250 HOClO Chlorous acid 1AC1
1251 NHF2 difluoramine   
1252 NHCl2 dichloroamine   
1253 CH2F2 Methane, difluoro- 1A1C2v
1254 CH2FCl fluorochloromethane 1A'Cs
1255 SiH2F2 difluorosilane   
1256 CH2Cl2 Methylene chloride 1A1C2v
1257 CH2BrF Methane, bromofluoro- 1A'Cs
1258 CH2BrCl Methane, bromochloro- 1A'Cs
1259 CH2FI fluoroiodomethane   
1260 CH2Br2 dibromomethane 1A1C2v
1261 CH2ClI chloroiodomethane   
1262 CH2I2 Diiodomethane   
1263 SiH2Cl2 dichlorosilane 1A1C2v
1264 CH3MgBr Methyl Magnesium Bromide   
1265 CH2CHF Ethene, fluoro- 1A'Cs
1266 C2H3Br vinyl bromide 1A'Cs
1267 C2H3I Vinyl iodide   
1268 CH2FOH fluoromethanol   
1269 CH3OCl methyl hypochlorite 1A'Cs
1270 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1271 CHClCH3 1-chloroethyl radical 2AC1
1272 C2H5F fluoroethane 1A'Cs
1273 C2H5Br Ethyl bromide 1A'Cs
1274 C2H5I Ethyl iodide   
1275 KrF2 Krypton difluoride 1ΣGD∞h
1276 XeF2 Xenon difluoride   
1277 B4H10 Tetraborane(10) 1A1C2v
1278 C4 Carbon tetramer 3ΣgD∞h
1279 C4 Carbon tetramer   
1280 C4+ Carbon tetramer cation 2ΠgD∞h
1281 C4H2 Diacetylene 1ΣgD∞h
1282 C4H2 Diacetylene 1AGC∞v
1283 C4H2+ diacetlyene cation 2ΠgD∞h
1284 C2H3CCH 1-Buten-3-yne 1A'C1
1285 C4H4 cyclobutadiene 1AgD2h
1286 C4H4 Tetrahedrane   
1287 H2CCCCH2 Butatriene 1AgD2h
1288 C4H6 1-Methylcyclopropene 1AC1
1289 CH2CHCHCH2 1,3-Butadiene 1AC2
1290 CHCCH2CH3 1-Butyne 1A'Cs
1291 CH3CHCHCH2 methylallyl radical 2A"Cs
1292 C4H8 methylcyclopropane 1A'Cs
1293 CH2CHCH2CH3 1-Butene 1AC1
1294 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1295 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1296 Al(CH3)3 trimethyl aluminum 1A'C3h
1297 CH3CH2CH2CH3 Butane 1AgAnti
1298 CH3CH2CH2CH3 Butane 1AGauche
1299 Li3N trilithium nitride 1A'D3h
1300 Li3N trilithium nitride 1A1C3v
1301 C2N2 Cyanogen 1ΣgD∞h
1302 C2N2+ Cyanogen cation 2ΠgD∞h
1303 As4 Arsenic tetramer 1A1Td
1304 HCCCN Cyanoacetylene 1ΣC∞v
1305 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1306 H2CNCN cyanamide, methylene   
1307 HNCCNH Ethenediimine   
1308 C3H3N+ acrylonitrile cation 2A"Cs
1309 CH3N3 methyl azide 1A'Cs
1310 NH2CCNH2 Diaminoacetylene 1AC2
1311 NH2CCNH2 Diaminoacetylene 1A1D2d
1312 NH2CH2CN Aminoacetonitrile 1A'Cs
1313 CH3NHN2+ methyl azide, protonated 1AC1
1314 C2H5CN ethyl cyanide 1A'Cs
1315 CH5N3 Guanidine 1AC1
1316 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1317 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1318 H2NCHCHNH2 diaminoethylene   
1319 CH6N3+ guanidinium 1A1'D3h
1320 CH6N3+ guanidinium 1A1D3
1321 CH7N3 triaminomethane   
1322 C4H8 cyclobutane 1A1D2d
1323 C2H8N2 Ethylenediamine 1AgC2h
1324 CH3NHNHCH3 dimethyl hydrazine 1AC2
1325 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1326 P(CH3)3 trimethylphosphine 1A1C3v
1327 N(SiH3)3 trisilylamine   
1328 As(CH3)3 trimethyl arsine 1A1C3v
1329 (CH3)3NH+ protonated trimethyl amine   
1330 C3H7NH3+ n-propylamine, protonated 1A'Cs
1331 K2O2 dipotassium dioxide   
1332 C3O Tricarbon monoxide 1ΣC∞v
1333 ONNO NO dimer 1Agtrans C2H
1334 ONNO NO dimer 1A1cis C2V
1335 S2N2 Disulfur dinitride 1AGD2h
1336 CO3-- carbonate 1A1'D3h
1337 CS3-- Carbonotrithioate   
1338 NO3 Nitrogen trioxide 2B2one long, two short
1339 NO3- nitrate anion 1A1'D3h
1340 NO3+ nitrogen trioxide cation 1A1C2v
1341 NO3+ nitrogen trioxide cation 1A1'D3h
1342 SO3 Sulfur trioxide 1A1'D3h
1343 SO3- Sulfur trioxide anion 2A1pyramidal
1344 SO3- Sulfur trioxide anion 2A2"planar
1345 SO3-- Sulfate dianion   
1346 SO3+ Sulfur trioxide cation 2A2'D3h
1347 SeO3 selenium trioxide 1A1'D3h
1348 S4 Sulfur tetramer   
1349 S4 Sulfur tetramer   
1350 S4 Sulfur tetramer   
1351 TeO3 Tellurium trioxide   
1352 HCO3- bicarbonate anion   
1353 HSO3 Hydroxysulfonyl radical 2AC1
1354 NH2NO2 nitramide 1A'Cs
1355 C3H2O Propadienal   
1356 C3H2O Propadienal   
1357 C2H2O2 Ethanedial 1AgC2h
1358 H2CO3 Carbonic acid 1A1C2v
1359 H2NO3+ Nitric Acid, Protonated 1A1C2v
1360 H2SO3 Sulfurous acid 1A'Cs
1361 CH3NCO methylisocyante   
1362 HOCH2CN cyanomethanol   
1363 CH3COO- acetate anion 1A'eclipsed
1364 CH3NO2 Methane, nitro- 1A'Cs
1365 CH3ONO Methyl nitrite 1A'C1
1366 NH2COOH Carbamic acid 1A'Cs
1367 NH2COOH Carbamic acid 1AC1
1368 H3BO3 Boric acid 1A'C3h
1369 H3AlO3 Aluminum hydroxide   
1370 H3CO3+ carbonic acid, protonated 1A'C3h
1371 C3H4O allenol 1A'Cs
1372 CH2CHCHO Acrolein 1A'Cs
1373 CH2CHCHO Acrolein   
1374 NH2CONH2 Urea 1AC2
1375 NH2CONH2 Urea 1A'Cs
1376 NH2CONH2 Urea 1A1C2v
1377 C2H4O2 1,3-dioxetane 1AgD2h
1378 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1379 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1380 NH3COOH+ protonated Carbamic acid 1A'Cs
1381 CH3COCH2 Acetonyl radical 2A"Cs
1382 CH2C(OH)NH2 1-amino vinyl alchohol   
1383 CH3C(OH)=NH Ethaninidic acid   
1384 CH3CHNOH Acetaldoxime 1A'CS trans
1385 CH3CHNOH Acetaldoxime 1A'CS cis
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 CH3CH2CHO Propanal 1A'Cs
1399 CH3COCH3- acetone anion 2A'Cs
1400 CH3CSCH3 Thioacetone 1A1C2v
1401 CH3OOCH3 dimethylperoxide 1AgC2h
1402 CH3OOCH3 dimethylperoxide 1AC2
1403 CH3SSCH3 Disulfide, dimethyl 1AC2
1404 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1405 C3H7OH 1-Propanol 1A'Cs
1406 C3H7OH 1-Propanol   
1407 CH3OC2H5 Ethane, methoxy- 1A'Cs
1408 Li2F2 Lithium fluoride dimer   
1409 C2F2 difluoroacetylene 1ΣgD∞h
1410 C2Cl2 dichloroacetylene 1ΣgC2h
1411 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1412 FNO2 Nitryl fluoride 1A1C2v
1413 FONO Nitrosyl hypofluorite 1A'CS cis
1414 ClONO chlorine nitrite 1A'CS cis
1415 BrONO Bromine nitrite 1A'CS trans
1416 CF2O Carbonic difluoride 1A1C2v
1417 CF2O+ Carbonic difluoride cation   
1418 COFCl Carbonic chloride fluoride 1A'Cs
1419 Cl2CS Thiophosgene 1A1C2v
1420 COBr2 Carbonic dibromide 1A1C2v
1421 BF3 Borane, trifluoro- 1A'D3h
1422 BF3- Borane, trifluoro- anion 2A1D3h
1423 BF3- Borane, trifluoro- anion 2A1C3v
1424 BF3+ boron trifluoride cation 2A2'D3h
1425 BF3+ boron trifluoride cation 2B2C2v
1426 BF3+ boron trifluoride cation   
1427 AlF3 Aluminum trifluoride 1A1'D3h
1428 BClF2 Chlorodifluoroborane   
1429 ScF3 Scandium trifluoride 1A1'D3h
1430 BCl3 Borane, trichloro- 1A1'D3h
1431 BCl3+ Boron Trichloride cation   
1432 GaF3 Gallium trifluoride 1A1'D3h
1433 GaCl3 Gallium trichloride 1A1'D3h
1434 BBr3 Boron tribromide 1A1'D3h
1435 ClO3- chlorate anion 1A1C3v
1436 CF3- Trifluoromethyl anion 1A1C3v
1437 CF3+ Trifluoromethyl cation 1A1'D3h
1438 CF2Cl difluorochloromethyl radical   
1439 SiF3 Silicon trifluoride radical 2A1C3v
1440 SiF3+ Silicon trifluoride cation 1A1'D3h
1441 CFCl2 dichlorofluoromethyl radical   
1442 CCl3- Trichloromethyl anion 1A1C3v
1443 CCl3+ Trichloromethyl cation 1A1'D3h
1444 SiCl3 trichlorosilyl radical 2A1C3v
1445 SiCl3+ trichlorosilyl cation 1A1'D3h
1446 CBr3 tribromomethyl radical   
1447 FOOF Perfluoroperoxide 1AC2
1448 ClO2F Chloryl fluoride 1A'Cs
1449 F2SO Thionyl Fluoride 1A'Cs
1450 ClOOCl Dichlorine dioxide 1AC2
1451 FSSF Difluorodisulfane 1AC2
1452 S2F2 Thio-thionyl fluoride 1A'Cs
1453 SOCl2 thionyl chloride 1A'Cs
1454 SSCl2 Thiothionyl chloride   
1455 SeOCl2 selenium oxychloride 1A'Cs
1456 NF3 Nitrogen trifluoride 1A1C3v
1457 NF3- Nitrogen trifluoride anion 2A1C3v
1458 NF3- Nitrogen trifluoride anion 2ACs
1459 NF3+ Nitrogen trifluoride cation 2A1C3v
1460 NCl3 nitrogen trichloride 1A1C3v
1461 AsF3 Arsenic trifluoride 1A1C3v
1462 SbF3 Antimony Trifluoride   
1463 AsCl3 Arsenous trichloride 1A1C3v
1464 SbCl3 Antimony Trichloride   
1465 NBr3 Nitrogen Tribromide 1A1C3v
1466 PBr3 Phosphorus tribromide 1A1C3v
1467 NI3 Nitrogen triiodide   
1468 PI3 Phosphorus triiodide   
1469 ClSSCl Disulfur dichloride 1AC2
1470 SF3 Sulfur trifluoride 2A'Cs
1471 ClF3 Chlorine trifluoride 1A1'D3h
1472 ClF3 Chlorine trifluoride 1A1C2v
1473 BrF3 Bromine trifluoride 1A1C2v
1474 IF3 iodone trifluoride   
1475 HClO3 Chloric Acid 1A'Cs
1476 HClO3 Chloric Acid 1AC1
1477 CHF3 Methane, trifluoro- 1A1C3v
1478 CHF2Cl difluorochloromethane 1A'Cs
1479 SiHF3 trifluorosilane   
1480 CHFCl2 fluorodichloromethane 1A'Cs
1481 CDCl3 trichloromethane-d 1A1C3v
1482 CHBrF2 Methane, bromodifluoro- 1A'Cs
1483 CHFClBr fluorochlorobromomethane 1AC1
1484 CHBrCl2 Methane, bromodichloro- 1A'Cs
1485 CHF2I difluoroiodomethane   
1486 CHBr2F dibromofluoromethane   
1487 CHFClI fluorochloroiodomethane   
1488 CHClBr2 Methane, dibromochloro- 1A'Cs
1489 CHBr3 bromoform 1A1C3v
1490 NF3H+ protonated nitrogen trifluoride 1A1C3v
1491 AsF3H+ Arsenic trifluoride, protonated   
1492 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1493 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1494 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1495 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1496 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1497 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1498 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1499 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1500 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1501 C2H4F2 1,2-difluoroethane 1AgC2H anti
1502 C2H4F2 1,2-difluoroethane 1AC2 gauche
1503 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1504 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1505 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1506 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1507 CH2BrCH2Cl 1-bromo-2-chloroethane   
1508 CH2BrCH2Cl 1-bromo-2-chloroethane   
1509 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1510 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1511 CH2CHCH2F Allyl Fluoride   
1512 CH2CHCH2F Allyl Fluoride   
1513 CH3CHCHF trans-1-Fluoro-1-propene   
1514 C3H5Cl 1-Propene, 3-chloro- 1AC1
1515 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1516 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1517 CH2FCH2OH 2-fluoroethanol   
1518 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1519 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1520 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1521 CH2FCH2CH3 1-Fluoropropane   
1522 CH3CHFCH3 2-Fluoropropane 1A'Cs
1523 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1524 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1525 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1526 CH3CH2CH2Br n-propyl bromide 1A'Cs
1527 CH3CHBrCH3 i-propyl bromide 1A'Cs
1528 B5H9 pentaborane9   
1529 C5H4 pentatetraene   
1530 C5H5 cyclopentadienyl radical 2B1C2v
1531 C5H5- cylopentadienyl anion 1A1'D5h
1532 C5H6 1,3-Cyclopentadiene 1A1C2v
1533 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1534 C5H6 Cyclopropylacetylene 1A'C1
1535 C5H6 Propellane 1A1D3h
1536 C5H7 cyclopentenyl radical 2A2C2v
1537 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1538 C5H8 1,4-Pentadiene 1AC2
1539 C5H8 1-pentyne 1A'Cs
1540 C5H8 Bicyclo[1.1.1]pentane   
1541 C5H8 Cyclopentene 1A'Cs
1542 C5H8 Ethenylcyclopropane 1A'Cs
1543 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1544 CH2CHCH2CH2CH3 1-pentene 1AC1
1545 Si(CH3)4 tetramethylsilane 1A1Td
1546 N2O3 Dinitrogen trioxide 1A'Cs
1547 C3H2N2 Malononitrile 1A1Cs
1548 CH2N4 1H-Tetrazole 1A'Cs
1549 C3H3N2- imidizolyl anion 1A1C2v
1550 C4H4N pyrrolide radical 2A2C2v
1551 C4H4N- pyrrolide anion 1A1C2v
1552 C3H4N2 1H-Imidazole 1A'Cs
1553 C3H4N2 2H-Imidazole 1A1C2v
1554 C3H4N2 4H-Imidazole 1A'Cs
1555 C4H5N Pyrrole 1A1C2v
1556 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1557 C4H6N+ pyrrole, beta-protonated 1A'Cs
1558 C4H6N+ pyrrole, protonated 1A1C2v
1559 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1560 CH3CH2CH2CN Butanenitrile 1A'Cs
1561 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1562 C4H9N Pyrrolidine 1A'Cs
1563 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1564 NH(C2H5)2 diethylamine 1A'Cs
1565 NC4H12+ tetramethyl ammonium cation 1A1Td
1566 C3O2 Carbon suboxide 1ΣGD∞h
1567 C3O2+ Carbon suboxide cation 2ΠUD∞h
1568 B2O3 diboron trioxide   
1569 B2O3 diboron trioxide   
1570 MgCO3 Magnesium Carbonate 1A1C2v
1571 BeCO3 Beryllium Carbonate 1A1C2v
1572 CaCO3 Calcium Carbonate 1A1C2v
1573 ONONO Nitrosyl nitrite 1A1C2v
1574 PO4--- phosphate 1A1Td
1575 SO4-- sulfate 1A1Td
1576 HOONO2 peroxy nitric acid 1AC1
1577 HSO4- bisulfate anion 1A'Cs
1578 C3H2O2 Propiolic acid 1A'Cs
1579 CHOCOOH oxo acetic acid 1A'Cs
1580 CHOOCHO diformyl ether   
1581 H2SeO4 Selenic acid 1AC2
1582 C3H3NO Isoxazole 1A'Cs
1583 C3H3NO Oxazole 1A'Cs
1584 C3H3NS Thiazole   
1585 H3PO4 Phosphoric Acid 1AC3
1586 CH3COCCH 3-butyn-2-one 1A'Cs
1587 C4H4Se selenophene   
1588 C3H4O2 Methyl glyoxal 1A'Cs
1589 C3H4O2 propanedial 1AC1
1590 C3H4O2 propenalol 1A'Cs
1591 HOCHCCHOH allenediol 1AC2
1592 C2H4O3 1,2,3-trioxolane 1A'Cs
1593 C2H4O3 trioxolane124 1AC2
1594 HOCH2COOH Hydroxyacetic acid 1ACs
1595 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1596 CH3OCH2CN Methoxyacetonitrile 1AC1
1597 H2NCH2COOH Glycine 1A'Cs
1598 CH3SO2NH2 methanesulfonamide 1A'Cs
1599 C4H6O cis-2-butenal 1ACs
1600 C4H6O Furan, 2,5-dihydro- 1A1Cs
1601 CH2CHOCHCH2 Vinyl ether 1AC1
1602 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1603 CH2CHSCHCH2 Divinyl sulfide   
1604 C3H6O2 1,3-Dioxolane 1AC2
1605 CH3CH2COOH Propanoic Acid 1A'Cs
1606 CH3COOCH3 methyl acetate 1A'Cs
1607 HCOOC2H5 Ethyl formate 1A'Cs
1608 C2H6O2S Dimethyl sulfone 1A1C2v
1609 CH3SSSCH3 dimethyl trisulfide 1AC2
1610 C3H7NO dimethylformamide 1A'Cs
1611 C4H8O Cyclobutanol 1A'C1
1612 CH3COCH2CH3 2-Butanone 1AC1
1613 C4H8S Thiophene, tetrahydro- 1AC1
1614 C3H8O2 1,3-Propanediol 1A1C1
1615 C4H10O 1-Butanol 1A'Cs
1616 C4H10O 1-Propanol, 2-methyl- 1AC1
1617 C4H10O Methyl propyl ether 1AC1
1618 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1619 C4H9SH 1-Butanethiol   
1620 ClONO2 Chlorine nitrate 1A'Cs
1621 BrONO2 Bromine nitrate 1A'Cs
1622 TiCl4 Titanium tetrachloride 1A1Td
1623 ClO4- perchlorate anion 1A1Td
1624 BF4- tetrafluoroboron anion 1A1Td
1625 SO2F2 Sulfuryl fluoride 1A1C2v
1626 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1627 CF2Cl2 difluorodichloromethane 1A1C2v
1628 TiF4 Titanium tetrafluoride 1A1Td
1629 CF3Br Bromotrifluoromethane 1A1C3v
1630 GeF4 Germanium tetrafluoride 1A1Td
1631 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1632 CBrCl2F bromodichlorofluoromethane   
1633 CBrCl3 Methane, bromotrichloro- 1A1C3v
1634 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1635 GeCl4 Germanium Tetrachloride 1A1Td
1636 CBr2ClF dibromochlorofluoromethane   
1637 CBr2Cl2 dibromodichloromethane 1A1C2v
1638 CCl3I trichloroiodomethane   
1639 CFBr3 fluorotribromomethane 1A1C3v
1640 CFClBrI fluorochlorobromoiodomethane   
1641 CBr3Cl tribromochloromethane 1A1C3v
1642 CF2I2 difluorodiiodomethane   
1643 CBr4 Carbon tetrabromide 1A1Td
1644 CCl2I2 dichlorodiiodomethane   
1645 SiBr4 Silicon tetrabromide 1A1Td
1646 CI4 tetraiodomethane   
1647 SiI4 silicon tetraiodide   
1648 ClOF3 Chlorine trifluoride oxide 1A'Cs
1649 SF4 Sulfur tetrafluoride 1A1C2v
1650 SeF4 Selenium tetrafluoride   
1651 SCl4 Sulfur tetrachloride   
1652 C2HF3 Trifluoroethylene 1A'Cs
1653 C2HF3+ Trifluoroethylene cation 2A"Cs
1654 HClO4 perchloric acid 1ACs
1655 CF3OH trifluoromethanol 1A'Cs
1656 CH2ClCCCl 1,3-dichloropropyne   
1657 CHCl2CCH 3,3-dichloropropyne   
1658 CHCl2CHO dichloroacetaldehyde 1AC1
1659 CHCl2CHO dichloroacetaldehyde   
1660 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1661 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1662 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1663 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1664 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1665 SiCl3CH3 methyltrichlorosilane 1A1C3v
1666 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1667 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1668 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1669 CH2FCH2CH2F 1,3-difluoropropane   
1670 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1671 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1672 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1673 XeF4 Xenon tetrafluoride   
1674 C2H2N2O Furazan   
1675 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1676 NH3BF3 Amminetrifluoroboron 1A1C3v
1677 C6H2 hexatriyne 1ΣgD∞h
1678 C6H4 Benzyne 1A1C2v
1679 C6H5- phenyl anion 1A1C2v
1680 C6H6 Prismane   
1681 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1682 C6H6 Benzvalene 1A1C2v
1683 C6H6 Dewar Benzene   
1684 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1685 C6H6 Trimethylenecycopropane 1A'D3h
1686 C6H7+ benzene, protonated 1A1C2v
1687 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1688 C6H8 1,4-Cyclohexadiene 1AgC2v
1689 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1690 C6H10 1,5-Hexadiene 1AgC2
1691 C6H10 3-Hexyne 1A1C2v
1692 C6H10 cyclohexene 1AC2
1693 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1694 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1695 C6H12 (E)-2-Hexene 1AC1
1696 C6H12 (E)-hex-3-ene 1AGCi
1697 C6H12 (Z)-hex-2-ene 1AC1
1698 C6H12 (Z)-hex-3-ene 1AC2
1699 C6H12 2,3-dimethylbut-1-ene 1A'C2
1700 C6H12 Cyclohexane 1Atwist boat
1701 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1702 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1703 C4H2N2 Fumaronitrile 1AgC2h
1704 C2H2N4 sym-tetrazine 1AgD2h
1705 C4H4N2 Pyrazine 1AgD2h
1706 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1707 B3N3H6 borazine 1A1'D3h
1708 C6H6 Fulvene 1A1C2v
1709 C5H6N+ Pyridinium 1A1C2v
1710 C5H7N Cyclobutanecarbonitrile 1A'Cs
1711 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1712 C5H11N Piperidine 1A'NH axial
1713 Na2CO3 Sodium Carbonate 1A1C2v
1714 C2O4-- oxalate anion 1AgD2h
1715 C2O4-- oxalate anion 1A1D2d
1716 MgSO4 Magnesium Sulfate 1A1C2v
1717 N2O4 Dinitrogen tetroxide 1AgD2d
1718 C3H2O3 vinylene carbonate   
1719 C2H2O4 Oxalic Acid 1AgC2h
1720 C2H3NO3 Oxamic acid 1A'H out
1721 C2H3NO3 Oxamic acid 1A'H in
1722 C2H4N2S2 Ethanedithioamide 1AGC2h
1723 C2H4CO3 Ethylene carbonate 1A1C2v
1724 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1725 C5H6O 2H-Pyran   
1726 C5H6O 2-methylfuran 1A'Cs
1727 C5H6O 3-Methylfuran 1A'Cs
1728 C5H6O Pentadienal   
1729 C4H6O2 γ–Butyrolactone 1AC1
1730 C4H6O2 2,3-Butanedione 1AgC2h
1731 C4H6O2 Crotonic Acid 1A'Cs
1732 C4H6OS Vinyl sulfoxide 1A'Cs
1733 C3H6O3 1,3,5-Trioxane 1A1C1
1734 C3H6S3 1,3,5-Trithiane 1A1C3v
1735 C4H7NO 2-Pyrrolidinone 1AC1
1736 C4H7NO Ethoxyacetonitrile 1A'Cs
1737 C3H7ONO Propyl nitrite 1A'Cs
1738 C3H7ONO Propyl nitrite 1AC1
1739 CH3CH(NH2)COOH Alanine 1AC1
1740 CH3NHCH2COOH Sarcosine 1AC1
1741 NH2CH2CH2COOH β–alanine 1AC1
1742 C5H8O Cyclopentanone 1AC2
1743 C5H8O Methyl cyclopropyl ketone 1A'Cs
1744 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1745 C4H8O2 1,3-Dioxane 1A'Cs
1746 C4H8O2 Ethyl acetate 1A'Cs
1747 C5H10O 2-methylbutyraldehyde 1AC1
1748 C5H10O 3-Pentanone 1A1C2v
1749 C5H10O Pentanal 1A'C1
1750 C5H12O 3-Pentanol 1AC1
1751 C4F2 difluorobutadiyne   
1752 ClCOClCO Oxalyl chloride 1AGC2h
1753 B2Cl4 Diboron tetrachloride 1A1D2
1754 C2ClF3 Ethene, chlorotrifluoro-   
1755 CF2CCl2 difluorodichloroethylene 1A1C2v
1756 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1757 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1758 C2Br4 tetrabromoethene   
1759 CF3OF Trifluoromethylhypofluorite 1A'Cs
1760 SiF5- silicon pentafluoride anion   
1761 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1762 AsF5 Arsenic pentafluoride 1A1'D3h
1763 SF5 Sulfur pentafluoride 2A1C4v
1764 SF5+ pentafluoro sulfur cation 1A1'D3h
1765 BrF5 bromine pentafluoride 1A1C4v
1766 ClF5 chlorinepentafluoride 1A1C4v
1767 IF5 pentafluoroiodine   
1768 CF3CHO trifluoroacetaldehyde 1A'Cs
1769 CCl3CHO trichloroacetaldehyde 1A'Cs
1770 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1771 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1772 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1773 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1774 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1775 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1776 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1777 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1778 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1779 CF3COOH trifluoroacetic acid 1A'Cs
1780 C4H3ClO Furan, 2-chloro 1A'Cs
1781 C4H3ClO Furan,3-chloro 1A'Cs
1782 C4H8O2 Butanoic acid 1AC1
1783 C6H5CH2 benzyl radical 2B1Cs
1784 C7H7 cycloheptatrienyl radical 2A2C2v
1785 C7H7+ cycloheptatrienyl cation 1A1'D7h
1786 C6H5CH3 toluene 1A'Cs
1787 C7H8 Norbornadiene 1A1C2v
1788 C7H12 Norbornane 1A1C2v
1789 C7H14 cycloheptane 1AC2
1790 C7H16 2-methylhexane 1AC1
1791 C7H16 heptane 1A1C2v
1792 CH(CN)3 tricyanomethane   
1793 HN=C=C(CN)2 Dicyanoketenimine   
1794 C6H13N cyclohexanamine 1AC1
1795 C6H15N triethylamine 1AC3
1796 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1797 C5H4O2 furfural 1A'OCCO cis
1798 C5H4O2 furfural 1A'OCCO trans
1799 C6H5O phenoxy radical 2B1C2v
1800 C6H6O 2,5-Cyclohexadienone 1A1C2v
1801 HO2CCHNH2CH2OH Serine 1AC1
1802 C5H8O2 Acetylacetone 1AC2
1803 C7H10 Norbornene   
1804 C6H10O cyclohexanone 1A'Cs
1805 C6H12O Oxepane   
1806 C3H7OC3H7 di-n-propyl ether 1A1C2v
1807 C3H7OC3H7 di-n-propyl ether 1AC2
1808 F2CCCF2 tetrafluoroallene   
1809 CF3COO- trifluoro acetate anion 1A'Cs
1810 CF3COF trifluoroacetyl fluoride 1A'Cs
1811 PF6 Hexafluorophosphate neutral 2B2C2v
1812 PF6- Hexafluorophosphate ion 1A1GOh
1813 SF6 Sulfur Hexafluoride 1A1GOh
1814 SeF6 Selenium hexafluoride 1A1GOh
1815 SF5Cl sulfur chloropentafluoride 1A1C4v
1816 CF3CHF2 pentafluoroethane 1A'Cs
1817 C6H5F Fluorobenzene 1A1C2v
1818 C6H5Cl chlorobenzene 1A1C2v
1819 C6H5Br bromobenzene 1A1C2v
1820 C8H6 Calicene 1A1C2v
1821 C6H5CCH phenylacetylene 1A1C2v
1822 C8H6 benzocyclobutadiene 1A1C2v
1823 C8H6 Pentalene 1AgC2h
1824 C8H8 cubane 1A1GOh
1825 C6H5CH2CH3 Ethylbenzene 1A'Cs
1826 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1827 C8H14 Bicyclo[2.2.2]octane 1A1D3
1828 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1829 C6H5CN phenyl cyanide 1A1C2v
1830 C6H12N2 Triethylenediamine 1A1D3
1831 S4N4 Tetrasulfur tetranitride   
1832 S8 Octasulfur 1A1D4d
1833 C6H4O2 parabenzoquinone 1AgD2h
1834 C6H5CHO benzaldehyde 1A'Cs
1835 C6H5OCH3 Anisole 1A'Cs
1836 C5H9NO2 Proline 1AC1
1837 C6H12O2 Methyl pivalate 1AC1
1838 C6H12O2 Hexanoic acid 1A1Cs
1839 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1840 C4F4 tetrafluorcyclobutadiene 1AGC2h
1841 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1842 CF3CF2Cl pentafluorochloroethane 1A'Cs
1843 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1844 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
1845 C2Cl6 hexachloroethane 1A1gD3d
1846 C6H4F2 orthodifluorobenzene 1A1C2v
1847 C6H4F2 1,4-difluorobenzene 1AgD2h
1848 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1849 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1850 C6H4Cl2 1,4-dichlorobenzene   
1851 C6H5NO nitrosobenzene 1A'Cs
1852 C9H8 Indene 1A'Cs
1853 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1854 C9H20 Nonane 1A1C2v
1855 C5H4N4 purine 1ACs
1856 C8H7N Indole 1A'Cs
1857 C3H3N3O3 cyanuric acid 1A1'D3h
1858 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1859 C3F6 hexafluoropropene   
1860 C6H3F3 Benzene trifluoride 123 1A1C2v
1861 C8H18O 1-Octanol   
1862 C10H8 Azulene 1A1C2v
1863 C10H8 naphthalene 1AgD2h
1864 C10H10 bullvalene   
1865 C10H16 adamantane 1A1Td
1866 C6N4 Tetracyanoethylene 1AGD2h
1867 C10H22 Decane 1AGC2h
1868 C4F6 perfluorobutadiene 1AgC2h
1869 C4F6 perfluorobutadiene 1AC2
1870 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1871 C3F8 perfluoropropane 1A1C2v
1872 B12H12-- Dodecahydrododecaborate(2-)   
1873 C12H8 biphenylene 1AgD2h
1874 C12H10 Heptalene 1AC2
1875 C6H12O6 Inositol 1A1GD3d
1876 S2F10 disulphur decafluoride   
1877 C6H5COC6H5 benzophenone 1AC2
1878 C16H10 Pyrene 1AgD2h
1879 C19H16 Triphenylmethane 1AC3
1880 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 HeH Helium hydride heh  
4 Zn- Zinc atom anion zn-  
5 Zn+ Zinc atom cation zn+  
6 Ti- Titanium atom anion ti-  
7 Ti+ Titanium atom cation ti+  
8 SiH4+ Silane cation sih4+  
9 Cr Chromium atom cr  
10 Mn Manganese atom mn  
11 HI+ Hydrogen iodide cation hi+  
12 H2I+ Iodonium h2i+  
13 Fe Iron atom fe  
14 Co Cobalt atom cobalt  
15 Ni Nickel atom ni  
16 Cu2 Copper diatomic cu2  
17 Al2 Aluminum diatomic al2  
18 Si2 Silicon diatomic si2  
19 C2H+ Ethynyl cation c2h+  
20 CH3SiH3 methyl silane ch3sih3  
21 CP Carbon monophosphide cp  
22 SiN Silicon nitride sin  
23 TiN Titanium mononitride tin  
24 SbN Antimony nitride sbn  
25 HCP Phosphaethyne hcp  
26 HPO Hydrogen phosphorus oxide hpo  
27 P2H4 Diphosphine p2h4  
28 CH3PH2 Methyl phosphine ch3ph2  
29 CuO Copper Monoxide cuo  
30 BeS beryllium sulfide bes  
31 MgO magnesium oxide mgo  
32 MgS magnesium sulfide mgs  
33 AlO Aluminum monoxide alo  
34 BS boron sulfide bs  
35 AlS Aluminum sulfide als  
36 GeO+ Germanium monoxide cation geo+  
37 NaOH sodium hydroxide naoh  
38 MgOH magnesium hydroxide mgoh  
39 CH3O Methoxy radical ch3o  
40 CH3S thiomethoxy ch3s  
41 H2ONH3 Water Ammonia Dimer h2onh3  
42 KI Potassium Iodide ki  
43 BeF Beryllium monofluoride bef  
44 BeCl beryllium monochloride becl  
45 MgF Magnesium monofluoride mgf  
46 MgCl magnesium monochloride mgcl  
47 ZnF- Zinc monofluoride anion znf-  
48 ZnF+ Zinc monofluoride cation znf+  
49 BCl boron monochloride bcl  
50 CCl carbon monochloride ccl  
51 NF nitrogen fluoride nf  
52 PF phosphorus monofluoride pf  
53 PCl phosphorus chloride pcl  
54 SbF Antimony monofluoride sbf  
55 SbCl Antimony monochloride sbcl  
56 DOCl Hypochlorous acid-d docl  
57 FHF Hydrogen difluoride fhf  
58 H2F2 Hydrogen fluoride dimer h2f2  
59 C3H3 Propargyl radical propargyl  
60 CuCN Copper cyanide cucn  
61 HCNN diazomethyl radical hcnn  
62 C2H5N Aziridine c2h5n  
63 NH2BHNH2 diaminoborane nh2bhnh2  
64 CH3NHCH3 Dimethylamine ch3nhch3  
65 NH2CH2NH3+ diaminoethane, protonated pdam  
66 BO2 Boron dioxide bo2  
67 SiO2 silicon dioxide sio2  
68 O3+ Ozone cation o3+  
69 CS2H+ Carbon disulfide, protonated cs2h+  
70 HNNO nitrosoazane hnno  
71 HNO2+ nitrous acid cation hno2+  
72 CH3CO- Acetyl anion ch3co-  
73 NH3CHO+ Formamide, N-Protonated nh3cho+  
74 H2OH2CO water formaldehyde dimer h2oh2co  
75 CH3OCH3 Dimethyl ether meome  
76 CH3OHH2O methanol water dimer ch3ohh2o  
77 H2OCH3OH water methanol dimer h2och3oh  
78 ClCN chlorocyanogen clcn  
79 ZnCl2 Zinc dichloride zncl2  
80 CaF2 Calcium difluoride caf2  
81 SiCl2 Dichlorosilylene sicl2  
82 FOO Dioxygen monofluoride radical foo  
83 ClOO chloroperoxy radical cloo  
84 ClS2 Sulfur chloride cls2  
85 NF2 Difluoroamino radical nf2  
86 F2O Difluorine monoxide f2o  
87 Cl2O Dichlorine monoxide cl2o  
88 BHF2 Difluoroborane bhf2  
89 BHCl2 Borane, dichloro- bhcl2  
90 CH2BrI bromoiodomethane ch2bri  
91 CH2CHF+ fluoroethene cation ch2chf+  
92 C2H3Cl Ethene, chloro- ch2chcl  
93 CH3CH2Cl Ethyl chloride c2h5cl  
94 CH3SiFH2 fluoromethylsilane ch3sifh2  
95 C4H6 Cyclobutene c822355  
96 C4H6 Methylenecyclopropane c6142730  
97 CH2CCHCH3 1,2-Butadiene butad12  
98 CH3CCCH3 2-Butyne c503173  
99 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
100 B(CH3)3 trimethylborane bme3  
101 C(CH3)3 Tert-butyl radical tbutyl  
102 CH2CH(CH3)2 Isobutyl radical isobutyl  
103 CH3CHCH2CH3 2-Butyl radical butyl2  
104 CH3CH(CH3)CH3 Isobutane isobutane  
105 SiH(CH3)3 trimethylsilane trimsi  
106 P4 Phosphorus tetramer p4  
107 C3H3N acrylonitrile ch2chcn  
108 C3H7N Cyclopropylamine cpram  
109 C3H7N Azetidine azet  
110 CH3CH(NH2)CH3 2-Propanamine pram2  
111 N(CH3)3 Trimethylamine trimeam  
112 Li2O2 dilithium dioxide li2o2  
113 Na2O2 disodium dioxide na2o2  
114 B2O2 Diboron dioxide b2o2  
115 CO3 Carbon trioxide co3  
116 HNO3 Nitric acid hno3  
117 C2H2CO cyclopropenone c2h2co  
118 HCCCHO 2-propynal hcccho  
119 C2H2O2+ Ethanedial cation c2h2o2+  
120 H2CS3 thiocarbonic acid h2cs3  
121 C2H3NO Nitrosoethylene c2h3no  
122 C3H4O 2-Propyn-1-ol c107197  
123 C3H4O Cyclopropanone cpone  
124 C3H4O Methylketene c6004440  
125 NH2CONH2+ Urea cation urea+  
126 NH2CSNH2 Thiourea thiourea  
127 CH3COOH Acetic acid ch3cooh  
128 CH3OCHO methyl formate ch3ocho  
129 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
130 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
131 HCOOHH2O Formic acid water dimer hcoohh2o  
132 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
133 CH3CONH2 Acetamide acetamide  
134 C3H6O Propylene oxide prox  
135 CH3COCH3 Acetone acetone  
136 C3H6S Thietane thietane  
137 C3H6S Thiirane, methyl- methiirane  
138 C2H6O2 1,2-Ethanediol ethdiol  
139 CH3SOCH3 Dimethyl sulfoxide dmso  
140 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
141 CH3COHCH3+ acetone, protonated acetoneh+  
142 CH3CHOHCH3 Isopropyl alcohol isoproh  
143 C3H7SH 1-Propanethiol prsh  
144 CH3CHSHCH3 2-Propanethiol isoprsh  
145 CH3SCH2CH3 Ethane, (methylthio)- etsme  
146 H2OCH3OCH3 water dimethylether dimer h2och3och3  
147 Na2F2 Sodium Fluoride Dimer na2f2  
148 Na2Cl2 Disodium dichloride na2cl2  
149 ClNO2 Nitryl chloride clno2  
150 N2F2 (Z)-Difluorodiazene n2f2_z  
151 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
152 CCl2O Phosgene cl2co  
153 AlF2Cl Aluminum chloride difluoride alclf2  
154 AlFCl2 Aluminum dichloride fluoride alcl2f  
155 AlCl3 Aluminum trichloride alcl3  
156 AlBr3 Aluminum Bromide albr3  
157 ClO3 Chlorine trioxide clo3  
158 BrO3- Bromate anion bro3-  
159 CF3 Trifluoromethyl radical cf3  
160 CCl3 Trichloromethyl radical ccl3  
161 PF3 Phosphorus trifluoride pf3  
162 PCl3 Phosphorus trichloride pcl3  
163 AsBr3 Arsenic tribromide asbr3  
164 CHCl3 Chloroform chcl3  
165 SiHCl3 Trichlorosilane sihcl3  
166 CHCl2I dichloroiodomethane chcl2i  
167 CHI3 Iodoform chi3  
168 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
169 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
170 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
171 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
172 C2H2Br2 1,1-dibromoethene c2h2br2  
173 CH2FCHO Fluoroacetaldehyde ch2fcho  
174 CH3COF Acetyl fluoride ch3cof  
175 CH3COCl Acetyl Chloride ch3cocl  
176 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
177 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
178 CH2CFCH3 2-fluoropropene 2fpro  
179 C3H9O+ trimethyl oxonium cation c3h9o+  
180 C5H6 1-Buten-3-yne, 2-methyl- c78808  
181 C5H6 3-Penten-1-yne, (E)- c2004695  
182 C5H6 3-Penten-1-yne, (Z)- c1574409  
183 C5H7 1,3-pentadienyl radical pdyl  
184 C5H8 1,2-Butadiene, 3-methyl- c598254  
185 C5H8 1,2-Pentadiene c591957  
186 C5H8 1,3-Butadiene, 2-methyl- c78795  
187 C5H8 1,3-Pentadiene, (E)- c2004708  
188 C5H8 2,3-Pentadiene c591968  
189 C5H8 Cyclobutane, methylene- c1120565  
190 CH3CCCH2CH3 2-Pentyne 2pentyne  
191 C5H10 1-Butene, 2-methyl- c563462  
192 C5H10 2-Butene, 2-methyl- c513359  
193 C5H10 2-Pentene, (E)- c646048  
194 C5H10 2-Pentene, (Z)- c627203  
195 C5H10 Cyclopentane c287923  
196 C5H11 2-Methylbut-2-yl radical c4348350  
197 C5H12 Butane, 2-methyl- buta2  
198 C5H12 Pentane pentane  
199 C5H12 Propane, 2,2-dimethyl- neopentane  
200 C3H3N2 imidazolyl radical im  
201 C2H3N3 1H-1,2,4-Triazole c288880  
202 C3H4N2 1H-Pyrazole 1hpyraz  
203 C4H5N (E)-2-Butenenitrile c627269  
204 C4H5N (Z)-2-Butenenitrile c1190767  
205 C4H5N 2H-pyrrole pyrrole2  
206 C4H5N 3H-pyrrole pyrrole3  
207 C4H5N Cyclopropanecarbonitrile c5500210  
208 CH2CHCH2CN Allylcyanide ch2chch2cn  
209 C3H6N2 3-Aminopropionitrile c151188  
210 C5H8 Spiropentane c157404  
211 C4H9N Cyclobutylamine cbam  
212 C3H10N2 1,2-Diaminopropane diampr12  
213 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
214 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
215 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
216 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
217 H2SO4 Sulfuric acid h2so4  
218 CH3C(O)OO acetyl peroxy radical ch3coo2  
219 CH3NO3 Methyl nitrate ch3no3  
220 C4H4O Furan furan  
221 C4H4O+ Furan cation furan+  
222 C4H4S Thiophene furans  
223 C3H4O2 β–Propiolactone beta  
224 C3H4O2 2-Propenoic acid propenoic2  
225 CH2CHCONH2 Acrylamide c79061  
226 CH5N3S Hydrazinecarbothioamide c79196  
227 C4H6O Cyclobutanone cbutone  
228 C4H6O Furan, 2,3-dihydro- furan23h  
229 CHOCHCHCH3 2-Butenal butenal2  
230 C4H6S Thiophene, 2,3-dihydro- thiop23h  
231 C2H6N2O Urea, methyl- c598505  
232 C3H7NO Propanamide propanam  
233 C2H3OC2H5 Ethene, ethoxy- c109922  
234 C4H8O Furan, tetrahydro- thf  
235 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
236 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
237 CHOCH2CH2CH3 Butanal butanal  
238 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
239 C3H8O2 Methane, dimethoxy- c109875  
240 C3H8O2 Propylene glycol c57556  
241 C3H8S2 1,3-Propanedithiol c109808  
242 C4H10O 2-Butanol, (.+/-.)- butanol2  
243 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
244 C4H10O Ethoxy ethane etoet  
245 C4H10O Propane, 2-methoxy- c598538  
246 C4H10O+ 1-Butanol cation butanol1+  
247 C2H5SC2H5 Diethyl sulfide etset  
248 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
249 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
250 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
251 FNO3 Fluorine nitrate fno3  
252 ClFO3 Perchloryl fluoride clfo3  
253 SO2Cl2 Sulfuryl chloride so2cl2  
254 F3NO Nitrogen trifluoride oxide f3no  
255 F3PO Phosphoryl fluoride pf3o  
256 Cl3PO Phosphoryl chloride pcl3o  
257 CF4 Carbon tetrafluoride cf4  
258 SiF4 Silicon tetrafluoride sif4  
259 CFCl3 Trichloromonofluoromethane cfcl3  
260 CCl4 Carbon tetrachloride ccl4  
261 CCl4+ Carbon tetrachloride cation ccl4+  
262 SiCl4 Silane, tetrachloro- sicl4  
263 CF3I trifluoroiodomethane cf3i  
264 CBr3I tribromoiododmethane cbr3i  
265 GeBr4 Germanium tetrabromide gebr4  
266 CHClCCl2 Trichloroethylene chclccl2  
267 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
268 HSO3F Fluorosulfonic acid hso3f  
269 CHClCCHCl 1,3-dichloroallene chclcchcl  
270 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
271 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
272 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
273 NH3BCl3 Amminetrichloroboron nh3bcl3  
274 C3H5ClO Oxirane, (chloromethyl)- c106898  
275 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
276 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
277 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
278 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
279 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
280 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
281 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
282 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
283 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
284 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
285 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
286 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
287 C4H9F 1-fluorobutane butaf1  
288 CH3CHFCH2CH3 2-fluorobutane butaf2  
289 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
290 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
291 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
292 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
293 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
294 C6H5 phenyl phenyl  
295 C6H6 2,4-Hexadiyne hexadiyne  
296 C6H6 3,4-Dimethylenecyclobutene cb34m  
297 C6H6 Benzene benzene  
298 C6H6+ Benzene cation c6h6+  
299 C6H8 (E)-hexa-1,3,5-triene c821078  
300 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
301 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
302 C6H8 1,3-Cyclohexadiene cyhexadiene13  
303 C6H8 3-Methylenecyclopentene c930267  
304 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
305 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
306 C6H10 1,3-Hexadiene, (E)- hexdi13e  
307 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
308 C6H10 1,4-Hexadiene, (E)- hexdi14t  
309 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
310 C6H10 1-Butyne, 3,3-dimethyl- c917920  
311 C6H10 1-Hexyne hexyne1  
312 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
313 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
314 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
315 C6H10 2-Hexyne c764352  
316 C6H10 Cyclopentene, 1-methyl- c693890  
317 C6H10 Cyclopentene, 3-methyl- c1120623  
318 C6H10 Cyclopentene, 4-methyl- c1759815  
319 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
320 C6H12 (E)-3-methylpent-2-ene c616126  
321 C6H12 (Z)-3-methylpent-2-ene c922623  
322 C6H12 2,3-dimethyl-but-2-ene tmeet  
323 C6H12 3-methylenepentane c760214  
324 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
325 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
326 C6H12 Cyclopentane, methyl- c96377  
327 C6H12 Ethylcyclobutane c4806615  
328 C6H12 hex-1-ene hexene1  
329 C6H14 Butane, 2,2-dimethyl- buta22  
330 C6H14 Hexane hexane  
331 C6H14 Pentane, 2-methyl- penta2  
332 C6H14 Pentane, 3-methyl- penta3  
333 C4N2 2-Butynedinitrile c4n2  
334 C3H3N3 1,3,5-Triazine triazine135  
335 CH3N5 5-Aminotetrazole c4418615  
336 C4H4N2 1,3-Diazine diazine13  
337 C4H4N2 Pyridazine pyridazine  
338 C4H4N2 Succinonitrile c110612  
339 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
340 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
341 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
342 C5H5N E-2,4-pentadienenitrile bdcn  
343 C5H5N Pyridine pyridine  
344 C4H6N2 1H-Imidazole, 2-methyl- c693981  
345 C5H7N (E)-2-Pentenenitrile c26294984  
346 C5H7N (E)-3-Pentenenitrile c16529661  
347 C5H7N (Z)-2-Pentenenitrile c25899507  
348 C5H7N 1H-Pyrrole, 1-methyl- c96548  
349 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
350 C5H9N Butanenitrile, 2-methyl- c18936179  
351 C5H9N Pentanenitrile c110598  
352 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
353 C5H11N Cyclopentanamine cypentam  
354 C4H12N2 1,2-Butanediamine c4426486  
355 C4H12N2 2-Methyl-1,2-propanediamine c811938  
356 Li2CO3 Lithium Carbonate li2co3  
357 C4H4O2 2(5H)-Furanone furanone  
358 C4H4O2 2-Oxetanone, 4-methylene- c674828  
359 C2H4N2O2 Oxalamide oxalamide  
360 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
361 C3H4S3 1,3-Dithiolane-2-thione c822388  
362 C2H4O4 Formic acid dimer fadimer  
363 C4H5NO 3-Methylisoxazole isox3m  
364 C4H5NO Isoxazole, 5-methyl- c5765446  
365 C4H5NS 4-Methylthiazole c693958  
366 C5H6S Thiophene, 2-methyl- c554143  
367 C5H6S Thiophene, 3-methyl- c616444  
368 C4H6O2 2-Propenoic acid, methyl ester c96333  
369 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
370 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
371 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
372 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
373 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
374 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
375 CH6N4S Carbonothioic dihydrazide thiacarb  
376 C2H6N2O2 (E)-Azodioxymethane c37765154  
377 C2H6N2O2 Dimethylnitroamine c4164287  
378 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
379 C2H6O3S Sulfurous acid, dimethyl ester c616422  
380 C4H7NO Methacrylamide c79390  
381 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
382 HCONH2CN2H4 formamide aminomethanimine dimer d13  
383 CH3CH(CH3)ONO Isopropyl nitrite c541424  
384 NH2COOC2H5 Urethane urethane  
385 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
386 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
387 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
388 NH2CONHC2H5 Urea, ethyl- c625525  
389 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
390 C4H8O2 1,4-Dioxane dioxan14  
391 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
392 C4H8OS s-Ethyl thioacetate c625605  
393 C3H8O3 1,2,3-Propanetriol glycerin  
394 C3H8O2S (Methylsulfonyl)ethane c594434  
395 C4H9NO Butanamide c541355  
396 C4H9NO Propanamide, 2-methyl- c563837  
397 C5H10O 2-Butanone, 3-methyl- c563804  
398 C5H10O 2H-Pyran, tetrahydro- c142687  
399 C5H10O 2-Pentanone mpk  
400 C5H10O Cyclopentanol c96413  
401 C5H10O Oxetane, 3,3-dimethyl- c6921353  
402 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
403 C5H10S 3-Ethylthio-1-propene c5296628  
404 C5H10S Cyclopentanethiol c1679078  
405 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
406 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
407 C4H10O2 1,1-Dimethoxyethane c534156  
408 C4H10O2 1,3-Butanediol budiol13  
409 C4H10O2 1,4-Butanediol budiol14  
410 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
411 C4H10OS Diethyl sulfoxide c70291  
412 C4H10S2 1,4-Butanedithiol budisl14  
413 C4H11NO Diethylhydroxylamine c3710847  
414 C5H12O 1-Butanol, 2-methyl- c137326  
415 C5H12O 1-Butanol, 3-methyl- c123513  
416 C5H12O 1-Pentanol pentanol1  
417 C5H12O 2-Butanol, 3-methyl- c598754  
418 C5H12O 2-Pentanol peol2  
419 C5H12O Butane, 1-methoxy- meobu  
420 C5H12O Propane, 1-ethoxy- proet  
421 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
422 C5H12S 1-Butanethiol, 2-methyl- c1878188  
423 C5H12S 1-Butanethiol, 3-methyl- c541311  
424 C5H12S 1-Pentanethiol c110667  
425 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
426 C5H12S 2-Butanethiol, 2-methyl- c1679090  
427 C5H12S 2-Butanethiol, 3-methyl- c2084186  
428 C5H12S Butane, 1-(methylthio)- c628295  
429 C5H12S Ethyl propyl sulfide c4110503  
430 C5H12S Propane, 2-(ethylthio)- c5145993  
431 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
432 CF3CN Acetonitrile, trifluoro- cf3cn  
433 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
434 B2F4 Diboron tetrafluoride b2f4  
435 C2F4 Tetrafluoroethylene c2f4  
436 C2F4+ Tetrafluoroethylene cation c2f4+  
437 C2FCl3 fluorotrichloroethene c2fcl3  
438 C2Cl4 Tetrachloroethylene c2cl4  
439 PF5 Phosphorus pentafluoride pf5  
440 PCl5 Phosphorus pentachloride pcl5  
441 SbCl5 Antimony pentachloride sbcl5  
442 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
443 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
444 C4H8Cl2 1,4-Dichlorobutane c110565  
445 C4H8Cl2 Butane, 1,2-dichloro- c616217  
446 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
447 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
448 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
449 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
450 C5H11Cl Pentane, 1-chloro- pencl1  
451 C7H8 cycloheptatriene cht  
452 C7H8 Quadricyclane qucy  
453 C7H16 3-methylhexane hex3m  
454 C6H7N 2-Methylpyridine mp  
455 C6H5NH2 aniline aniline  
456 C6H13N 2-Methylpiperidine pip2m  
457 N2O5 Dinitrogen pentoxide n2o5  
458 C4H2O3 Maleic Anhydride malan  
459 C5H5NO 2(1H)-Pyridinone c72762006  
460 C5H5NO 2(3H)-Pyridinone c9000048  
461 C5H5NO 2(5H)-Pyridinone c9000037  
462 C5H5NO 2-Pyridinol c109104  
463 C5H5NO 3(2H)-Pyridinone c9000004  
464 C5H5NO 3(4H)-Pyridinone c9000026  
465 C5H5NO 3(6H)-Pyridinone c9000015  
466 C5H5NO 3-Pyridinol c109002  
467 C5H5NO 4(1H)-Pryidinone c9000060  
468 C5H5NO 4(3H)-Pryidinone c9000059  
469 C5H5NO 4-Pyridinol c626642  
470 C6H5OH phenol phenol  
471 C6H6O 2,4-Cyclohexadienone c24599573  
472 C6H5SH Benzenethiol phsh  
473 C4H8O2S Sulfolane sulfolane  
474 CH(C2H3)3 trivinyl methane tvm  
475 C6H12O hexanal c6h12o  
476 CF3COCl trifluoroacetyl chloride cf3cocl  
477 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
478 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
479 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
480 CCl3CHCl2 pentachloroethane ccl3chcl2  
481 C6H5CHCH2 Styrene styrene  
482 C8H8 cyclooctatetraene cot  
483 CH3C6H4CH3 meta-xylene mxylene  
484 CH3C6H4CH3 paraxylene pxylene  
485 C8H16 cyclooctane cyclooct  
486 C8H18 Octane c8h18  
487 C4O4-- squarate dianion c4o4--  
488 C4H4N2O2 Uracil uracil  
489 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
490 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
491 C2F6 hexafluoroethane c2f6  
492 IF7 Iodine heptafluoride if7  
493 C6H4F2 metadifluorobenzene mdfb  
494 C9H12 n-propyl benzene prbz  
495 C(CN)4 tetracyanomethane c5n4  
496 C6H5NO2 Nitrobenzene c6h5no2  
497 C6H5COOH benzoic acid benzo  
498 CH3COC6H5 acetophenone acph  
499 C6N4- tetracyanoethylene anion tcne-  
500 Fe(CO)5 Iron pentacarbonyl ipc  
501 Fe(C5H5)2 ferrocene fecp2  
502 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
503 C12H8 Acenaphthylene acenaph  
504 C12H10 biphenyl biphenyl  
505 C6F6 hexafluorobenzene c6f6  
506 C13H10 Fluorene fluorene  
507 C14H10 Anthracene anth  
508 C14H10 Phenanthrene phenanthrene  
509 C14H14 Bibenzyl bibenzyl  
510 C12H10N2 azobenzene azobenzene  
511 C18H12 Tetracene tetracene  
512 C24H12 Coronene coronene