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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 CID /3-21G

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count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 H2 Hydrogen diatomic 1ΣgD∞h
4 H2- hydrogen diatomic anion 2Σu+D∞h
5 H2+ Hydrogen cation 2Σg+D∞h
6 H3+ hydrogen trimer cation 1A1'D3h
7 He Helium atom 1SKh
8 He Helium atom   
9 He- Helium atom anion 2SKh
10 He+ Helium atom cation 2SKh
11 HeH+ Helium hydride cation 1ΣC∞v
12 He2+ helium diatomic cation 2ΣuD∞h
13 Li Lithium atom 2SKh
14 Li- Lithium atom anion 1SKh
15 Li+ Lithium atom cation 1SKh
16 Na Sodium atom 2SKh
17 Na- Sodium atom anion 1SKh
18 Na+ Sodium atom cation 1SKh
19 K Potassium atom 2SKh
20 K- Potassium atom anion 1SKh
21 K+ Potassium atom cation 1SKh
22 Cu Copper atom 2SKh
23 Cu- Copper atom anion 1SKh
24 Cu+ Copper atom cation 1SKh
25 LiH Lithium Hydride 1ΣC∞v
26 LiH- lithium hydride anion 2ΣC∞v
27 LiH+ lithium hydride cation 2ΣC∞v
28 NaH sodium hydride 1ΣC∞v
29 NaH- sodium hydride anion 2ΣC∞v
30 NaH+ sodium hydride cation 2ΣC∞v
31 KH Potassium hydride 1ΣC∞v
32 KH+ Potassium hydrogen cation 2ΣC∞v
33 CuH Copper monohydride 1ΣC∞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 Zn Zinc atom 1SKh
44 BeH beryllium monohydride 2ΣC∞v
45 BeH- berylium monohydride anion 1ΣC∞v
46 BeH+ beryllium monohydride cation 1ΣC∞v
47 MgH magnesium monohydride 2ΣC∞v
48 MgH- magnesium monohydride anion 1ΣC∞v
49 MgH+ magnesium monohydride cation 1ΣC∞v
50 CaH Calcium monohydride 2ΣC∞v
51 CaH+ Calcium monohydride cation 2ΣC∞v
52 TiH Titanium monohydride 4ΦC∞v
53 ZnH Zinc monohydride 2ΣC∞v
54 ZnH+ Zinc, protonated   
55 BeH2 beryllium dihydride 1ΣgD∞h
56 BeH2+ Beryllium dihydride cation 2ΣC∞v
57 BeH2+ Beryllium dihydride cation 2ΣuD∞h
58 BeH2+ Beryllium dihydride cation   
59 MgH2 magnesium dihydride 1ΣgD∞h
60 CaH2 Calcium Hydride 1ΣgD∞h
61 ZnH2 Zinc hydride 1ΣgD∞h
62 B Boron atom 2PKh
63 B Boron atom 4PKh
64 B- Boron atom anion 3PKh
65 B+ Boron atom cation 1SKh
66 Al Aluminum atom 2PKh
67 Al- Aluminum atom anion 3PKh
68 Al+ Aluminum atom cation 1SKh
69 Sc Scandium atom 2DKh
70 Sc+ Scandium cation 3DKh
71 Ga Gallium atom 2P 
72 Ga- Gallium atom anion 3POh
73 Ga+ Gallium atom cation 1S 
74 BH Boron monohydride 1ΣC∞v
75 BH Boron monohydride 3ΠC∞v
76 BH- boron monohydride anion 2ΠC∞v
77 BH- boron monohydride anion 4ΣC∞v
78 BH+ boron monohydride cation 2ΣC∞v
79 AlH- aluminum monohydride anion 2ΠC∞v
80 AlH+ aluminum monohydride cation 2ΣC∞v
81 ScH Scandium monohydride 1ΣC∞v
82 ScH+ Scandium monohydride cation 2ΣC∞v
83 GaH Gallium monohydride 1ΣC∞v
84 GaH+ Gallium monohydride cation 2ΣC∞v
85 BH2- boron dihydride anion 3B1C2v
86 BH2- boron dihydride anion 1A1C2v
87 BH2+ Boron dihydride cation 1ΣgD∞h
88 AlH2- aluminum dihydride anion 1A1C2v
89 AlH2+ aluminum dihydride cation 1ΣgD∞h
90 BH3 boron trihydride 1A1'D3h
91 BH3- boron trihydride anion 2A2"D3h
92 BH3+ boron trihydride cation 2E'D3h
93 BH3+ boron trihydride cation 2B2C2v
94 BH3+ boron trihydride cation  C2v
95 AlH3 aluminum trihydride 1A1'D3h
96 AlH3- aluminum trihydride anion 2A2"D3h
97 AlH3- aluminum trihydride anion  C3v
98 AlH3+ aluminum trihydride cation 2ED3h
99 AlH3+ aluminum trihydride cation 2A1C2v
100 ScH3 Scandium trihydride 1A1'D3h
101 ScH3 Scandium trihydride 1A1C3v
102 GaH3 Gallium trihydride 1A1'D3h
103 BH4 borohydride 2B2C2v
104 BH4- borohydride anion 1A1Td
105 AlH4- Aluminum tetrahydride anion 1A1Td
106 C Carbon atom 3P0Kh
107 C Carbon atom 3P1Kh
108 C- Carbon atom anion 4SKh
109 C- Carbon atom anion 2DKh
110 C+ Carbon atom cation 2PKh
111 Si Silicon atom 3PKh
112 Si Silicon atom 1SKh
113 Si- Silicon atom anion 4SKh
114 Si+ Silicon atom cation 2PKh
115 Ti Titanium atom 3FKh
116 Ge Germanium atom 3PKh
117 Ge- Germanium anion 4SKh
118 Ge+ Germanium cation 2PKh
119 Sn Tin atom   
120 Sn+ Tin cation   
121 CH Methylidyne 2Π1/2C∞v
122 CH Methylidyne 4Σ-C∞v
123 CH- methylidyne anion 3ΣC∞v
124 CH+ Methylidyne cation 1ΣC∞v
125 SiH Silylidyne 2ΠC∞v
126 SiH- silicon monohydride anion 3ΣC∞v
127 SiH+ silicon monohydride cation 1ΣC∞v
128 GeH germylidene 2ΠC∞v
129 GeH+ Germaniun monohyrdide cation 1ΣC∞v
130 CH2 Methylene 3B1C2v
131 CH2 Methylene 3ΣGD∞h
132 CH2 Methylene 1A1C2v
133 CH2- methylene anion 2B1C2v
134 CH2+ methylene cation 2A1C2v
135 CH2+ methylene cation 2ΠD∞h
136 SiH2 silicon dihydride 3B1C2v
137 SiH2- silicon dihydride anion 2B1C2v
138 SiH2+ silicon dihydride cation 2A1C2v
139 GeH2 germylene 1A1C2v
140 GeH2- germylene anion 2B1C2v
141 CH3 Methyl radical 2A1D3h
142 CH3- methyl anion 1A1C3v
143 CH3+ methyl cation 1A1'D3h
144 SiH3 Silyl radical 2A1C3v
145 SiH3- Silyl anion 1A1C3v
146 SiH3+ Silyl cation 1A1'D3h
147 GeH3 Germyl radical 2A1C3v
148 GeH3+ germyl cation 1A1'D3h
149 CD4 methane-d4 1A1Td
150 CH2D2 methane-d2 1A1C2v
151 CH3D methane-d 1A1C3v
152 CH4 Methane 1A1Td
153 CH4- Methane anion 2A1Td
154 CH4- Methane anion 2A1C3v
155 CH4+ Methane cation 2B1C2v
156 CH4+ Methane cation 2T2Td
157 CH4+ Methane cation 2B2D2d
158 CHD3 methane-d3 1A1C3v
159 SiH2D2 silane-d2   
160 SiH4 Silane 1A1Td
161 GeH4 Germane 1A1Td
162 SnH4 Stannane   
163 SiH5+ Silane, protonated   
164 N Nitrogen atom 4SKh
165 N Nitrogen atom 2DKh
166 N- Nitrogen atom anion 3SKh
167 N+ Nitrogen atom cation 3PKh
168 P Phosphorus atom 4SKh
169 P- Phosphorus atom anion 3PKh
170 P+ Phosphorus atom cation 3PKh
171 V Vanadium atom 4FKh
172 V+ Vanadium atom cation 5DKh
173 As Arsenic atomic 4SKh
174 As- Arsenic anion 3PKh
175 As+ Arsenic cation 3PKh
176 Sb Antimony atom   
177 NH Imidogen 1Σ+C∞v
178 NH- Imidogen anion 2ΠC∞v
179 NH+ imidogen cation 2ΠC∞v
180 PH phosphorus monohydride 3Σ-C∞v
181 PH phosphorus monohydride 1ΔC∞v
182 PH- phosphorus monohydride anion 2ΠC∞v
183 PH+ phosphorus monohydride cation 2ΠC∞v
184 AsH Arsenic monohydride 3ΣC∞v
185 AsH Arsenic monohydride 1ΣC∞v
186 AsH+ Arsenic monohydride cation 2ΠC∞v
187 SbH Antimony monohydride   
188 NH2 Amino radical 2B1C2v
189 NH2- amino anion 1A1C2v
190 NH2+ Amino cation 3B1C2v
191 NH2+ Amino cation 1A1C2v
192 PH2- Phosphino anion 1A1C2v
193 PH2+ Phosphino cation 1A1C2v
194 AsH2 Arsenic dihydride 2A1C2v
195 AsH2+ Arsenic dihydride cation 1A1C2v
196 NH3 Ammonia 1A1C3v
197 NH3- Ammonia anion 2A1C3v
198 NH3+ ammonia cation 2A2"D3h
199 PH3 Phosphine 1A1C3v
200 PH3+ Phosphine cation 2A1C3v
201 AsH3 Arsine 1A1C3v
202 AsH3+ Arsine cation 2A1C3v
203 SbH3 Stibine   
204 AsH4+ Arsonium   
205 NH4 Ammonium radical   
206 NH4+ ammonium cation 1A1Td
207 PH4 Phosphoranyl radical   
208 PH4+ phosphonium cation   
209 O Oxygen atom 3SKh
210 O- Oxygen atom anion 2PKh
211 O+ Oxygen atom cation 4SKh
212 S Sulfur atom 3PKh
213 S Sulfur atom   
214 S- Sulfur atom anion 2PKh
215 S+ Sulfur atom cation 4SKh
216 Se Selenium atom 3PKh
217 Se- Selenium atom anion 2PKh
218 Se+ Selenium atom cation 4SKh
219 Te Tellurium atom   
220 Te+ Tellurium atom cation   
221 OH Hydroxyl radical 2ΠC∞v
222 OH- hydroxide anion 1ΣC∞v
223 OH+ hydoxyl cation 3ΣC∞v
224 OH+ hydoxyl cation 1ΣC∞v
225 HS Mercapto radical 2ΠC∞v
226 HS- mercapto anion 1ΣC∞v
227 HS+ sulfur monohydride cation 3ΣC∞v
228 CrH Chromium hydride 6ΣC∞v
229 CrH+ Chromium hydride cation 5ΣC∞v
230 HSe Selenium monohydride 2ΠC∞v
231 HSe- selenium monohydride anion 1ΣC∞v
232 HSe+ selenium monohydride cation 3ΣC∞v
233 HSe+ selenium monohydride cation 1ΣC∞v
234 TeH Telluryl radical   
235 H2O Water 1A1C2v
236 H2O- water anion 2A1C2v
237 H2O- water anion 2A'Cs
238 H2O+ water cation 2B1C2v
239 HDO Water-d1 1A1C2v
240 H2S Hydrogen sulfide 1A1C2v
241 H2S- Hydrogen sulfide anion 2A'Cs
242 H2S+ Hydrogen sulfide cation 2B1C2v
243 H2Se Hydrogen selenide 1A1C2v
244 H2Se+ Hydrogen selenide cation 2B1C2v
245 H2Te Hydrogen Telluride   
246 H3O+ hydronium cation 1A1C3v
247 H3S+ Sulfonium cation 1A1C3v
248 H3Se+ Hydrogen Selenide, protonated 1A1C3v
249 F Fluorine atom 2PKh
250 F- Fluorine atom anion 1SKh
251 F+ Fluorine atom cation 3SKh
252 F+ Fluorine atom cation 1DKh
253 Cl Chlorine atom 2PKh
254 Cl- Chlorine atom anion 1SKh
255 Cl+ Chlorine atom cation 3PKh
256 Cl+ Chlorine atom cation 1DKh
257 Br Bromine atom 2PKh
258 Br- Bromine atom anion 1SKh
259 Br+ Bromine atom cation 3PKh
260 I Iodine atom 2PKh
261 I- Iodine atom anion 1SKh
262 I+ Iodine atom cation 3PKh
263 DF Hydrofluoric acid-d 1ΣC∞v
264 HF Hydrogen fluoride 1ΣC∞v
265 HF- hydrogen fluoride anion 2ΣC∞v
266 HF+ hydrogen fluoride cation 2ΠC∞v
267 HCl Hydrogen chloride 1ΣC∞v
268 HCl- hydrogen chloride anion 2ΣC∞v
269 HCl+ hydrogen chloride cation 2ΠC∞v
270 HBr hydrogen bromide 1ΣC∞v
271 HBr- hydrogen bromide anion 2ΣC∞v
272 HBr+ hydrogen bromide cation 2ΠC∞v
273 HI Hydrogen iodide 1ΣC∞v
274 H2F+ dihydrogen fluoride cation 1A1C2v
275 H2Cl+ dihydrogen monochloride cation 1A1C2v
276 H2Br+ protonated hydrogen bromide 2A1C2v
277 Ne Neon atom 1SKh
278 Ne Neon atom   
279 Ne- Neon atom anion 2SKh
280 Ne+ Neon atom cation 2PKh
281 Ar Argon atom 1SKh
282 Ar- Argon atom anion 2SKh
283 Ar+ Argon atom cation 2PKh
284 Kr Krypton atom 1SKh
285 Kr+ Krypton cation 2PKh
286 Xe Xenon atom 1SKh
287 HeLi+ Helium Lithium cation   
288 NeH+ neon hydrogen cation 1ΣC∞v
289 ArH+ Argon hydride cation 1ΣC∞v
290 KrH+ Protonated Krypton 1ΣC∞v
291 XeH+ Xenon, protonated 1ΣC∞v
292 H2Ar H2 Ar dimer 1ΣC∞v
293 Li2 Lithium diatomic 1ΣgD∞v
294 Li2- lithium diatomic anion 2ΣuD∞h
295 NaLi lithium sodium 1ΣC∞v
296 NaLi- lithium sodium anion 2ΣC∞v
297 NaLi+ lithium sodium cation 2ΣC∞v
298 LiK Lithium Potassium 1ΣC∞v
299 Na2 Sodium diatomic 1ΣgD∞h
300 Na2- sodium diatomic anion 2ΣuD∞h
301 Na2+ sodium diatomic cation 2ΣgD∞h
302 NaK Sodium Potassium 1ΣC∞v
303 NaK+ Sodium Potassium diatomic cation 1
304 K2 Potassium diatomic 1ΣgD∞h
305 LiBe Lithium Beryllium 2ΣC∞v
306 LiMg Lithium magnesium 2ΣC∞v
307 NaBe Sodium Beryllium 2ΣC∞v
308 NaMg Sodium Magnesium 2ΣC∞v
309 Be2 Beryllium diatomic 1ΣgD∞h
310 Be2 Beryllium diatomic 3ΠgD∞h
311 Be2- Beryllium diatomic anion 2ΠuD∞h
312 Be2+ Beryllium diatomic cation 2ΣuD∞h
313 BeMg Beryllium Magnesium 1ΣC∞v
314 Mg2 Magnesium diatomic 1ΣgD∞h
315 Mg2- magnesium diatomic anion 2ΠUD∞h
316 Mg2+ magnesium diatomic cation 2ΣuD∞h
317 Ca2 Calcium diatomic 1ΣGD∞h
318 LiB Lithium boride 3ΠC∞v
319 LiAl Lithium Aluminum   
320 NaAl Sodium aluminum 1ΣC∞v
321 BeB Beryllium monoboride 2ΠC∞v
322 B2 Boron diatomic 3ΣgD∞h
323 B2 Boron diatomic 1ΣgD∞h
324 B2 Boron diatomic 5ΣuD∞h
325 B2- Boron diatomic anion 4ΣgD∞h
326 B2+ Boron diatomic cation 2ΠD∞h
327 BAl Boron Aluminum 3ΣC∞v
328 Al2 Aluminum diatomic 1ΣgD∞h
329 Al2- aluminum diatomic anion 4ΣgD∞h
330 Al2+ aluminum diatomic cation 2ΣgD∞h
331 BGa Boron Gallium 3ΣC∞v
332 AlGa Aluminum Gallium 3ΣC∞v
333 AlGa Aluminum Gallium 1ΣC∞v
334 Ga2 Gallium diatomic 3Piu 
335 HBBH Diborane(2) 3ΣGD∞h
336 LiBH4 Lithium borohydride 1A1C3v
337 B2H4 Diborane(4) D2d 1A1D2d
338 HBHHBH Diborane(4) C2V 1A1C2v
339 B2H6 Diborane 1AgD2h
340 B2H6+ Diborane cation   
341 Al2H6 dialane 1AGD2h
342 Ga2H6 digallane 1AGD2h
343 LiC Lithium Carbide 4ΣC∞v
344 BeC Beryllium Carbide 3Σ-C∞v
345 BeC Beryllium Carbide   
346 CaC Calcium monocarbide   
347 BC boron monocarbide 4Σ-C∞v
348 BC boron monocarbide 2ΠC∞v
349 BC- boron monocarbide anion 3ΠuC∞v
350 BC- boron monocarbide anion 1Σg+C∞v
351 BC+ boron monocarbide cation 1ΣC∞v
352 AlC Aluminum carbide 4ΣC∞v
353 BSi Boron silicide 4ΣC∞v
354 BSi Boron silicide 2ΣC∞v
355 C2 Carbon diatomic 1Σg+D∞h
356 C2 Carbon diatomic 3ΠuD∞h
357 C2- carbon diatomic anion 2ΣgD∞h
358 C2+ carbon diatomic cation 4ΣgD∞h
359 C2+ carbon diatomic cation 2ΠD∞h
360 SiC silicon monocarbide 3ΣC∞v
361 SiC silicon monocarbide 1ΣC∞v
362 SiC- silicon monocarbide anion 2ΣgC∞v
363 SiC+ silicon monocarbide cation 2ΠC∞v
364 Si2 Silicon diatomic 3ΣgD∞h
365 Si2 Silicon diatomic 1ΣgD∞h
366 Si2- silcon diatomic anion 2ΣgD∞h
367 Si2+ silcon diatomic cation 2ΠD∞h
368 GeC Germanium monocarbide 1ΣC∞v
369 GeC Germanium monocarbide   
370 SiGe Silicon Germanium   
371 Ge2 Germanium diatomic 3ΣgD∞h
372 C2H Ethynyl radical 2ΣC∞v
373 C2H- Ethynyl anion 1ΣC∞v
374 C2H+ Ethynyl cation 3ΠC∞v
375 C2H+ Ethynyl cation 1ΣC∞v
376 ZnCH2 Zinc methylene 3B1C2v
377 ZnCH2 Zinc methylene 1A1C2v
378 ZnCH2 Zinc methylene 1A'Cs
379 C2H2 Acetylene 1ΣgD∞h
380 C2H2+ acetylene cation 2ΠuD∞h
381 C2H2+ acetylene cation   
382 CCH2 vinylidene 1A1C2v
383 CCH2 vinylidene 3B2C2v
384 H2CC- vinylidene anion   
385 HCCH- acetylene anion   
386 HCCH- acetylene anion   
387 Si2H2 disilyne   
388 Si2H2 disilyne   
389 Si2H2 disilyne   
390 Si2H2 disilyne   
391 CH3Li methyl lithium 1A1C3v
392 CuCH3 monomethyl copper 1A1C3v
393 ZnCH3 Zinc monomethyl 2A1C3v
394 CH2BH methyleneborane 1A1C2v
395 C2H3 vinyl 2A'Cs
396 C2H3- vinyl anion 1A'Cs
397 C2H3+ vinyl cation 1A1C2V bridging H
398 C2H3+ vinyl cation 1A1C2V HCCH2
399 C2H4 Ethylene 1AgD2h
400 C2H4- Ethylene anion 2B2gD2h
401 C2H4- Ethylene anion 2AgC2h
402 C2H4+ Ethylene cation 2B3uD2h
403 C2H4+ Ethylene cation 2B3D2
404 CH3CH methylmethylene 3A"Cs
405 CH2SiH2 silaethylene 1A1C2v
406 Si2H4 Disilene   
407 Si2H4 Disilene   
408 Si2H4 Disilene   
409 CH3BH2 methylborane 1A'Cs
410 C2H5 Ethyl radical 2A'Cs
411 C2H5- Ethyl anion 1A'Cs
412 C2H5+ Ethyl cation 1A1C2v
413 C2H6 Ethane 1A1gD3d
414 C2H6 Ethane 1A1'D3h
415 C2H6+ ethane cation 2BgC2h
416 C2H6+ ethane cation 2AgCi
417 Si2H6 disilane 1EuD3d
418 GeH3CH3 methyl germane 1A1C3v
419 C2H7+ Ethane, protonated 1AC2
420 C2H7+ Ethane, protonated 1A1gD3d
421 LiN Lithium Nitride 3ΣC∞v
422 LiN Lithium Nitride 1ΣC∞v
423 LiN+ Lithium Nitride cation 4ΣC∞v
424 LiP Lithium monophosphide   
425 LiP Lithium monophosphide   
426 BeN Beryllium mononitride 4ΣC∞v
427 BeN Beryllium mononitride 2ΠC∞v
428 BeN- Beryllium mononitride anion 1ΣC∞v
429 BeN+ Beryllium mononitride cation 3ΣC∞v
430 BeN+ Beryllium mononitride cation 1ΣC∞v
431 MgN Magnesium Nitride   
432 MgN Magnesium Nitride   
433 BN- boron nitride anion 2ΣC∞v
434 AlN- aluminum mononitride anion 2ΣC∞v
435 AlN+ aluminum mononitride cation 2ΠC∞v
436 BP Boron monophosphide 3ΠC∞v
437 BP Boron monophosphide 1ΣC∞v
438 AlP Aluminum monophosphide 3ΣC∞v
439 AlP Aluminum monophosphide 3ΠC∞v
440 AlP Aluminum monophosphide 1ΣC∞v
441 GaN Gallium mononitride 3ΠC∞v
442 GaN Gallium mononitride 1ΣC∞v
443 GaP Gallium monophosphide 3ΣC∞v
444 GaP Gallium monophosphide 1ΣC∞v
445 GaAs Gallium arsenide 3Π 
446 GaAs Gallium arsenide 1Σ 
447 BN boron nitride 3ΠC∞v
448 BN boron nitride 1ΣC∞v
449 BN+ boron nitride cation 2ΠC∞v
450 AlN Aluminum nitride 3ΠiC∞v
451 AlN Aluminum nitride 1ΣC∞v
452 CN Cyano radical 2ΣC∞v
453 CN- cyanide anion 1ΣC∞v
454 CN+ Cyano cation 1ΣC∞v
455 CP- carbon monophosphide anion 1ΣC∞v
456 CP+ carbon monophosphide cation 3ΣC∞v
457 CP+ carbon monophosphide cation 1ΣC∞v
458 SiN- silicon mononitride anion 1ΣC∞v
459 SiN+ silicon mononitride cation 3ΠC∞v
460 SiP Silicon monophosphide 2ΠC∞v
461 SiP- Silicon monophosphide anion 1ΣC∞v
462 SiP+ Silicon monophosphide cation 3ΣC∞v
463 SiP+ Silicon monophosphide cation 1ΣC∞v
464 N2 Nitrogen diatomic 1ΣgD∞h
465 N2 Nitrogen diatomic   
466 N2- nitrogen diatomic anion 2ΠgD∞h
467 N2+ diatomic nitrogen cation 2ΣgD∞h
468 PN Phosphorus mononitride 1ΣC∞v
469 PN- phosphorus nitride anion 2ΠC∞v
470 PN+ phosphorus nitride cation 2ΠC∞v
471 P2 Phosphorus diatomic 1ΣgD∞h
472 P2- phosphorus diatomic anion 2ΠgD∞h
473 P2+ phosphorus diatomic cation 2ΠUD∞h
474 AsN Arsenic mononitride 1ΣC∞v
475 AsP Arsenic monophosphide 1ΣC∞v
476 As2 Arsenic diatomic 1ΣgD∞h
477 HNB hydrogen nitrogen boron 2ΣC∞v
478 HCN Hydrogen cyanide 1ΣC∞v
479 HCN- Hydrogen cyanide anion 2A'Cs
480 HCN+ hydrogen cyanide cation 2ΠC∞v
481 HNC+ hydrogen isocyanide cation   
482 HCP+ Phosphaethyne cation   
483 NNH Dinitrogen monohydride 2A'Cs
484 NNH+ Dinitrogen monohydride cation 1ΣC∞v
485 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
486 LiNH2 lithium amide   
487 HBNH Boranimine 1ΣC∞v
488 CNH2 Aminomethylidyne radical 2B2C2v
489 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
490 H2CN Dihydrogen cyanide radical 2B2C2v
491 H2CN+ hydrocyanonium cation 1A1C2v
492 HCNH methyleneazane 2A'CS cis
493 HCNH methyleneazane 2A'CS trans
494 HCNH+ N-protonated HCN 1ΣC∞v
495 H2NN Isodiazene   
496 N2H2 (E)-diazene 1AgC2h
497 N2H2 (Z)-Diazene 1A1C2v
498 N2H2+ trans-diazene cation 2AGC2h
499 CH2NH Methanimine 1A'Cs
500 CH2NH+ Methanimine cation   
501 CHNH2 aminomethylene   
502 CHNH2+ Aminocarbene cation   
503 CH2PH Phosphaethene 1A'Cs
504 BH2NH2 Boranamine   
505 CH2NH2+ methyleneamine cation 1A1C2v
506 N2H4 Hydrazine 1AC2
507 N2H4+ hydrazine cation 2AGC2h
508 CH3NH2 methyl amine 1A'Cs
509 CH3NH2+ methyl amine cation 2A'Cs
510 SiH3NH2 Silane, amino   
511 N2H5+ protonated hydrazine 1A'Cs
512 BH3PH3 borane phosphine   
513 BH3NH3 borane ammonia 1A1C3v
514 CH3NH3 methyl ammonium radical 2A1C3v
515 CH3NH3+ protonated methylamine 1A1C3v
516 CH3PH3+ methyl phosphine, protonated 1A1C3v
517 NH3NH3 Ammonia Dimer 1AgC2h
518 NH3NH3 Ammonia Dimer 1A'Cs
519 N2H7+ ammonia ammonium dimer   
520 LiO lithium oxide 2ΣC∞v
521 LiO- lithium oxide anion 1ΣC∞v
522 LiO- lithium oxide anion 3ΣC∞v
523 LiO+ lithium oxide cation 3ΣC∞v
524 LiO+ lithium oxide cation 1ΣC∞v
525 LiS Lithium monosulfide 2ΠC∞v
526 LiS+ Lithium sulfide cation 3ΣC∞v
527 NaO sodium monoxide 2ΣC∞v
528 NaO- sodium oxide anion 1ΣC∞v
529 NaO+ sodium oxide cation 3ΣC∞v
530 KO Potassium monoxide 2ΣC∞v
531 KO+ Potassium monoxide cation 3ΣC∞v
532 NaS Sodium sulfide 2ΠC∞v
533 CuO Copper Monoxide 2ΠC∞v
534 LiSe Lithium monoselenide   
535 BeO beryllium oxide 1ΣC∞v
536 BeO- Beryllium monoxide anion 2ΣC∞v
537 BeO+ Beryllium monoxide cation 2ΠC∞v
538 MgO- magnesium oxide anion 2ΣC∞v
539 MgO+ magnesium oxide cation 2ΠC∞v
540 CaO Calcium monoxide 1ΣC∞v
541 MgS- magnesium sulfide anion 2ΣC∞v
542 MgS+ magnesium sulfide cation 2ΠC∞v
543 CaS Calcium sulfide 1ΣC∞v
544 ZnO zinc monoxide 1ΣC∞v
545 ZnS Zinc sulfide 1Σ+C∞v
546 BeS- Beryllium monosulfide anion 2ΣC∞v
547 BeS+ Beryllium monosulfide cation 2ΠC∞v
548 BO boron monoxide 2ΣC∞v
549 BO- boron monoxide anion 1ΣC∞v
550 AlO- Aluminum monoxide anion 1ΣC∞v
551 AlO+ aluminum monoxide cation 1ΣC∞v
552 BS- boron monosulfide anion 1ΣC∞v
553 BS+ boron monosulfide cation 1ΣC∞v
554 AlS- aluminum monosulfide anion 1ΣC∞v
555 AlS+ aluminum monosulfide cation 1ΣC∞v
556 ScO Scandium monoxide 2ΣC∞v
557 GaO Gallium monoxide 2ΣC∞v
558 GaS Gallium monosulfide   
559 BO+ boron monoxide cation 1ΣC∞v
560 CO Carbon monoxide 1ΣC∞v
561 CO Carbon monoxide 3ΠC∞v
562 CO- carbon monoxide anion 2ΠC∞v
563 CO+ carbon monoxide cation 2ΣC∞v
564 CS carbon monosulfide 1ΣC∞v
565 CS- carbon monosulfide anion 2ΠC∞v
566 CS+ carbon monosulfide cation 2ΣC∞v
567 SiO Silicon monoxide 1ΣC∞v
568 SiO- silicon monoxide anion 2ΠC∞v
569 SiO+ silicon monoxide cation 2ΣC∞v
570 SiS silicon monosulfide 1ΣC∞v
571 SiS- silicon monosulfide anion 2ΠC∞v
572 SiS+ silicon monosulfide cation 2ΣC∞v
573 TiO Titanium monoxide 3ΔC∞v
574 CSe Carbon monoselenide 1ΣC∞v
575 CSe- Carbon monoselenide anion 2ΠC∞v
576 CSe+ Carbon monoselenide cation 2ΣC∞v
577 GeO Germanium monoxide 1ΣC∞v
578 GeO+ Germanium monoxide cation 2ΣC∞v
579 GeS Germanium monosulfide 1ΣC∞v
580 SiSe Silicon Monoselenide   
581 SiSe+ Silicon Monoselenide cation   
582 GeSe Germanium monoselenide   
583 NO Nitric oxide 2ΠC∞v
584 NO- nitric oxide anion 3ΣC∞v
585 NO- nitric oxide anion 1ΔC∞v
586 NO+ nitric oxide cation 1ΣC∞v
587 NS Mononitrogen monosulfide 2ΠC∞v
588 NS- nitrogen sulfide anion 3ΣC∞v
589 NS- nitrogen sulfide anion 1ΣC∞v
590 NS+ nitrogen sulfide cation 1ΣC∞v
591 PO Phosphorus monoxide 2ΠC∞v
592 PO- phosphorus monoxide anion 3ΣC∞v
593 PO+ phosphorus monoxide cation 1ΣC∞v
594 PS phosphorus sulfide 2ΣC∞v
595 PS- phosphorus monosulfide anion 3ΣC∞v
596 PS- phosphorus monosulfide anion 1ΣC∞v
597 PS+ phosphorus monosulfide cation 1ΣC∞v
598 VO Vanadium monoxide 4Σ- 
599 AsO Arsenic monoxide 2ΠC∞v
600 NSe Nitrogen monoselenide 2ΠC∞v
601 AsS Arsenic monosulfide 2ΠC∞v
602 PSe Phosphorus monoselenide 2ΠC∞v
603 AsSe Arsenic monoselenide 2ΠC∞v
604 O2 Oxygen diatomic 3ΣgD∞h
605 O2 Oxygen diatomic 1ΔgD∞h
606 O2- oxygen diatomic anion 2ΠD∞h
607 O2-- dioxygen dianion   
608 O2+ diatomic oxygen cation 2ΠgD∞h
609 SO Sulfur monoxide 3ΣC∞v
610 SO Sulfur monoxide 1ΣC∞v
611 SO- sulfur monoxide anion 2ΠC∞v
612 SO+ sulfur monoxide cation 2ΠC∞v
613 S2 Sulfur diatomic 3ΣgD∞h
614 S2 Sulfur diatomic 1ΣD∞h
615 S2- sulfur diatomic anion 2ΠD∞h
616 S2+ sulfur diatomic cation 2ΠD∞h
617 SeO Selenium monoxide 3ΣC∞v
618 SeO Selenium monoxide 1?C∞v
619 SeO- selenium monoxide anion 2ΠC∞v
620 SeO+ selenium monoxide cation 2ΠC∞v
621 SeS Selenium monosulfide 3ΣC∞v
622 SeS- selenium monosulfide anion 2ΠC∞v
623 SeS+ selenium monosulfide cation 2ΠC∞v
624 TeO Tellurium monoxide   
625 Se2 Selenium diatomic 3ΣgD∞h
626 Se2 Selenium diatomic 1Σg+D∞h
627 Se2- selenium diatomic anion 2ΠD∞h
628 Se2+ selenium diatomic cation 2ΠgD∞h
629 Te2 Tellurium diatomic   
630 LiOH lithium hydroxide 1ΣC∞v
631 KOH Potassium hydroxide 1ΣC∞v
632 BeOH beryllium monohydroxide 2A'Cs
633 BeOH beryllium monohydroxide 2ΣC∞v
634 CaOH Calcium monohydroxide 2Σ+C∞v
635 HBO Boron hydride oxide 1ΣC∞v
636 HBS hydrogen boron sulfide 1ΣC∞v
637 COH Hydroxymethylidyne   
638 COH+ Carbon Monoxide, protonated 1ΣC∞v
639 HCO Formyl radical 2A'Cs
640 HCO- formyl anion 1A'Cs
641 HCO+ Formyl cation 1ΣC∞v
642 HCS Thioformyl radical 2A'Cs
643 HCS- Thioformyl anion 1A'Cs
644 HCS+ Thioformyl cation 1ΣC∞v
645 HNO Nitrosyl hydride 1A'Cs
646 HNO- Nitrosyl hydride anion 2A"Cs
647 HNO+ Nitrosyl hydride cation 2A'Cs
648 NOH Hydroxyimidogen 3A"Cs
649 NOH+ O-protonated nitric oxide 2A'Cs
650 HNS Sulfur imide 1A'Cs
651 HNS- Sulfur imide anion 2ACs
652 HO2 Hydroperoxy radical 2A"Cs
653 HO2- Hydroperoxy anion 1A'Cs
654 HO2+ Hydroperoxy cation 3A"Cs
655 HO2+ Hydroperoxy cation 1A'Cs
656 HSO+ Sulfur Monoxide, S-protonated   
657 SOH Sulfur Hydroxide   
658 SOH+ Sulfur Monoxide, protonated   
659 HS2 Thiosulfeno radical 2A"Cs
660 H2CO Formaldehyde 1A1C2v
661 H2CO- formaldehyde anion 2A'Cs
662 H2CO- formaldehyde anion   
663 H2CO+ formaldehyde cation 2B2C2v
664 HOCH hydroxycarbene 1A'CS trans
665 HOCH hydroxycarbene 1A'CS cis
666 H2CS Thioformaldehyde 1A1C2v
667 H2CS- thioformaldehyde anion   
668 H2CS- thioformaldehyde anion   
669 H2CS+ thioformaldehyde cation 2B2C2v
670 H2CSe Selenoformaldehyde   
671 H2NO nitroxide 2B1C2v
672 H2NO nitroxide 2A'Cs
673 H2O2 Hydrogen peroxide 1AC2
674 H2O2 Hydrogen peroxide 1AgC2h
675 H2O2+ Hydrogen peroxide cation 2BgC2h
676 H2O2+ Hydrogen peroxide cation 2A1C2v
677 H2OO water oxide   
678 HOSH hydrogen thioperoxide   
679 H2S2 Disulfane 1AC2
680 H2S2+ hydrogen disulfide cation 2BgC2h
681 H2Se2 hydrogen diselenide   
682 CH2OH Hydroxymethyl radical 2AC1
683 CH2OH+ hydroxymethyl cation 1A'Cs
684 CH3O- methoxy anion 1A1C3v
685 CH3O+ Methoxy cation 3A1C3v
686 H2CSH+ Thioformaldehyde, protonated 1A'Cs
687 NH2OH hydroxylamine 1A'Cs
688 NH2OH+ Hydroxylamine cation   
689 NH3O Ammonia Oxide 1A1C3v
690 H2POH Phosphinous acid 1A1'CS trans
691 H2POH Phosphinous acid 1A1'CS cis
692 H3PO Phosphine oxide 1A1C3v
693 NH2SH Thiohydroxylamine   
694 NH2SH Thiohydroxylamine   
695 NH3S sulfidoazane   
696 H3O2+ hydrogen peroxide, protonated 1A'Cs
697 CH3OH Methyl alcohol 1A'Cs
698 CH3OH- Methyl alcohol anion 2A'Cs
699 CH3OH- Methyl alcohol anion 2A'CS eclipsed
700 CH3OH+ Methyl alcohol cation 2A"Cs
701 CH3OH+ Methyl alcohol cation 2AC1
702 CH3SH Methanethiol 1A'Cs
703 CH3SH+ Methanethiol cation 2A"Cs
704 SiH3OH silanol   
705 NH2OH2+ protonated hydroxylamine   
706 NH3OH+ N-protonated hydroxylamine   
707 H2OH2O water dimer 1A'Cs
708 CH3OH2+ Methanol, protonated 1A'Cs
709 CH3SH2+ protonated methylsulfide 1A'Cs
710 H5O2+ Dihydroxonium ion 1AC2
711 LiF lithium fluoride 1ΣC∞v
712 LiCl lithium chloride 1ΣC∞v
713 LiCl- lithium chloride anion 2ΣC∞v
714 LiCl+ lithium chloride cation 2ΠC∞v
715 NaF sodium fluoride 1ΣC∞v
716 NaF- sodium fluoride anion 2ΣC∞v
717 NaF+ sodium fluoride cation 2ΣC∞v
718 KF Potassium Fluoride 1ΣC∞v
719 NaCl Sodium Chloride 1ΣC∞v
720 NaCl- sodium chloride anion 2ΣC∞v
721 NaCl+ sodium chloride cation 2ΠC∞v
722 KCl Potassium Chloride 1ΣC∞v
723 CuF Copper monofluoride 1ΣC∞v
724 LiBr Lithium Bromide 1ΣC∞v
725 LiBr- lithium bromide anion 2ΣC∞v
726 LiBr+ lithium bromide cation 2ΠC∞v
727 CuCl Copper monochloride 1ΣC∞v
728 NaBr Sodium Bromide 1ΣC∞v
729 NaBr- sodium bromide anion 2ΣC∞v
730 NaBr+ sodium bromide cation 2ΠC∞v
731 KBr Potassium Bromide 1ΣC∞v
732 LiI Lithium Iodide   
733 NaI Sodium Iodide   
734 LiF- lithium fluoride anion 2ΣC∞v
735 LiF+ lithium fluoride cation 2ΠC∞v
736 BeF- Beryllium monofluoride anion 1ΣC∞v
737 BeF+ Beryllium monofluoride cation 1ΣC∞v
738 MgF- magnesium fluoride anion 1ΣC∞v
739 MgF+ magnesium fluoride cation 1ΣC∞v
740 CaF Calcium monofluoride 2ΣC∞v
741 MgCl- magnesium monochloride anion 1ΣC∞v
742 MgCl+ magnesium monochloride cation 1ΣC∞v
743 CaCl calcium monochloride 2ΣC∞v
744 TiCl Titanium Monochloride 4ΣC∞v
745 ZnF Zinc monofluoride 2ΣC∞v
746 ZnCl Zinc monochloride 2ΣC∞v
747 CaBr Calcium monobromide   
748 BeCl- beryllium monochloride anion 1ΣC∞v
749 BeCl+ beryllium monochloride cation 1ΣC∞v
750 BF Boron monofluoride 1ΣC∞v
751 BF- Boron monofluoride anion 2ΠC∞v
752 BF+ Boron monofluoride cation 2ΣC∞v
753 AlF Aluminum monofluoride 1Σ+C∞v
754 AlF- Aluminum monofluoride anion 2ΠC∞v
755 AlF+ Aluminum monofluoride cation 2ΣC∞v
756 BCl- boron monochloride anion 2ΠC∞v
757 BCl+ boron monochloride cation 2ΣC∞v
758 AlCl Aluminum monochloride 1ΣC∞v
759 AlCl- aluminum monochloride anion 2ΠC∞v
760 AlCl+ aluminum monochloride cation 2ΣC∞v
761 ScF Scandium monofluoride 1ΣC∞v
762 BBr Boron monobromide 1ΣC∞v
763 GaF Gallium monofluoride 1ΣC∞v
764 GaF+ Gallium monofluoride cation 2ΣC∞v
765 AlBr Aluminum monobromide   
766 GaCl Gallium monochloride 1ΣGC∞v
767 GaCl+ Gallium monochloride cation 2ΣC∞v
768 AlI Aluminum monoiodide   
769 GaBr Gallium monobromide   
770 CF Fluoromethylidyne 2ΠC∞v
771 CF- carbon monofluoride anion 3ΣC∞v
772 CF- carbon monofluoride anion 1ΣC∞v
773 CF+ carbon monofluoride cation 1ΣC∞v
774 CCl- carbon monochloride anion 3ΣC∞v
775 CCl+ carbon monochloride cation 1ΣC∞v
776 SiF silicon monofluoride 2ΠC∞v
777 SiF- silicon monofluoride anion 3ΣC∞v
778 SiF+ silicon monofluoride cation 1ΣC∞v
779 SiCl Clorosilylidyne 2ΠC∞v
780 SiCl- silicon monochloride anion 3ΣC∞v
781 SiCl+ silicon monochloride cation 1ΣC∞v
782 CBr Carbon monobromide 2ΠC∞v
783 GeF Germanium monofluoride 2ΠC∞v
784 GeF+ Germanium monofluoride cation 1ΣC∞v
785 GeCl Germanium monochloride 2ΠC∞v
786 GeCl+ Germanium monochloride cation   
787 SiBr Silicon monobromide 2ΠC∞v
788 SiBr+ Silicon monobromide cation   
789 NF nitrogen fluoride 1ΣC∞v
790 NF- nitrogen monofluorine anion 2ΠC∞v
791 NF+ nitrogen monofluoirde cation 2ΠC∞v
792 NCl nitrogen monochloride 3ΣC∞v
793 NCl nitrogen monochloride 1ΣC∞v
794 NCl- nitrogen monochloride anion 2ΠC∞v
795 NCl+ nitrogen monochloride cation 2ΠC∞v
796 PF phosphorus monofluoride 1ΔC∞v
797 PF- phosphorus monofluoride anion 2ΠC∞v
798 PF+ phosphorus monofluoride cation 2ΠC∞v
799 PCl phosphorus chloride 1ΣC∞v
800 PCl- phosphorus monochloride anion 2ΠC∞v
801 PCl+ phosphorus monochloride cation 2ΠC∞v
802 AsF Arsenic monofluoride 3ΣC∞v
803 AsF Arsenic monofluoride 1ΔC∞v
804 NBr nitrogen monobromide 3Σ-C∞v
805 AsCl Arsenic monochloride 3ΣC∞v
806 PBr Phosphorus monobromide   
807 FO Oxygen monofluoride 2ΠC∞v
808 FO- flourine oxide anion 1ΣC∞v
809 FO+ fluorine monoxide cation 3ΣC∞v
810 ClO Monochlorine monoxide 2ΠC∞v
811 ClO- chlorine monoxide anion 1ΣC∞v
812 ClO+ chlorine monoxide cation 3ΣC∞v
813 ClO+ chlorine monoxide cation 1ΣC∞v
814 SF Monosulfur monofluoride 2ΠC∞v
815 SF- sulfur monofluoride anion 1ΣC∞v
816 SF+ sulfur monofluoride cation 3ΣC∞v
817 SF+ sulfur monofluoride cation 1ΣC∞v
818 SCl sulfur monochloride 2ΠC∞v
819 SCl- sulfur monochloride anion 1ΣC∞v
820 SCl+ sulfur monochloride cation 3ΣgC∞v
821 SCl+ sulfur monochloride cation 1ΣC∞v
822 BrO Bromine monoxide 2ΠC∞v
823 BrO- Bromine monoxide anion 1ΣC∞v
824 BrO+ Bromine monoxide cation   
825 SeF Selenium monofluoride 2ΠC∞v
826 SBr Sulfur monobromide radical   
827 SBr+ Sulfur monobromide cation   
828 SeCl Selenium monochloride 2ΠC∞v
829 IO Iodine monoxide   
830 SeBr Selenium monobromide   
831 BrCl Bromine monochloride 1ΣC∞v
832 F2 Fluorine diatomic 1ΣgD∞h
833 F2- flourine diatomic anion 2ΣuD∞h
834 F2+ flourine diatomic cation 2ΠgD∞h
835 ClF Chlorine monofluoride 1Σ+C∞v
836 ClF- clorine monofluoride anion 2ΣC∞v
837 ClF+ clorine monofluoride cation 2ΠC∞v
838 Cl2 Chlorine diatomic 1ΣgD∞h
839 Cl2- chlorine diatomic anion 2ΣuD∞h
840 Cl2+ chlorine diatomic cation 2ΠgD∞h
841 BrF Bromine monofluoride 1ΣC∞v
842 BrF- bromine fluoride anion 2ΣC∞v
843 BrF+ bromine fluoride cation 2ΠC∞v
844 BrCl- bromine chloride anion 2ΣC∞v
845 BrCl+ bromine chloride cation 2ΠC∞v
846 IF Iodine monofluoride 1ΣC∞v
847 Br2 Bromine diatomic 1ΣgD∞h
848 Br2- bromine diatomic anion 2ΣuD∞h
849 Br2+ bromine diatomic cation 2ΠgD∞h
850 ICl Iodine monochloride 1ΣC∞v
851 IBr Iodine monobromide 1ΣC∞v
852 I2 Iodine diatomic 1ΣgD∞h
853 I2+ Iodine diatomic cation 2ΠgD∞v
854 HCF Fluoromethylene 1A'Cs
855 HCF Fluoromethylene 3A"Cs
856 HCCl Chloromethylene 1A'Cs
857 HCCl Chloromethylene 3A"Cs
858 HSiF fluorosilylene   
859 HSiCl Chlorosilylene   
860 HSiBr monobromosilylene   
861 CHBr bromomethylene 1A'Cs
862 CHBr bromomethylene 3A"Cs
863 HOF Hypofluorous acid 1A'Cs
864 HOCl hypochlorous acid 1A'Cs
865 HOCl+ hypochlorous acid cation   
866 HOBr Hypobromous acid 1A'Cs
867 HOBr+ Hypobromous acid cation 2A"Cs
868 HOI Hypoiodous acid   
869 F2H+ Fluorine, protonated 1A'Cs
870 FHF- Hydrogen difluoride anion 1ΣgD∞h
871 ClFH+ Chlorine fluoride, F-protonated   
872 FClH+ Chlorine fluoride, Cl-protonated   
873 Cl2H+ Chlorine, protonated 1A'Cs
874 CH2Br bromomethyl radical 2A'Cs
875 CH2Br bromomethyl radical   
876 CH2F fluoromethyl radical 2ACs
877 CH2F+ fluoromethyl cation   
878 CH2Cl+ chloromethyl cation   
879 CH2Cl chloromethyl radical 2A'Cs
880 CH2Cl chloromethyl radical 2B1C2v
881 NH2F monofluoroamine 1A'Cs
882 NH2Cl chloramine 1A'Cs
883 CH3F+ methyl fluoride cation   
884 CD3F methylfluoride-d3 1A1C3v
885 CH3F Methyl fluoride 1A1C3v
886 CD3Cl methyl chloride d3 1A1C3v
887 CH3Cl Methyl chloride 1A1C3v
888 SiH3F monofluorosilane 1A1C3v
889 SiH3Cl chlorosilane 1A1C1
890 CH3Br methyl bromide 1A1C3v
891 GeH3F monofluorogermane   
892 GeH3Cl monochlorogermane   
893 SiH3Br bromosilane 1A1C3v
894 CH3I methyl iodide 1A1C3v
895 SiH3I Silyl Iodide   
896 NH3Cl+ protonated monochloroammonia   
897 CH3ClH+ methyl chloride, protonated   
898 NH4Cl Ammonium chloride   
899 LiNe+ Lithium Neon cation   
900 Ne2 Neon diatomic 1ΣgD∞h
901 Ne2+ Neon diatomic cation 2ΣuD∞h
902 Ar2 Argon diatomic 1SgD∞h
903 Ar2+ Argon diatomic cation 2ΣuD∞h
904 Li3 Lithium trimer 2B2C2v
905 Li3+ Lithium trimer cation 1A1'D3h
906 C3 carbon trimer 1ΣgD∞h
907 C3 carbon trimer 1A1C2v
908 C3+ carbon trimer cation 2ΣuD∞h
909 SiC2 Silicon dicarbide   
910 C3H3 cyclopropenyl radical 2A'Cs
911 C3H3+ Propargyl cation 1A1C2v
912 C3H4 cyclopropene 1A1C2v
913 CH2CCH2 allene 1A1D2d
914 CH3CCH propyne 1A'C3v
915 C3H5 Allyl radical 2A2C2v
916 C3H5 Allyl radical 2A"Cs
917 C3H5+ Allyl cation 1A1C2v
918 CH3CHCH 1-propenyl radical 2A'Cs
919 Zn(CH3)2 dimethyl zinc 1A1GD3d
920 C3H6 Cyclopropane 1A1'D3h
921 CH2CHCH3 Propene 1A'Cs
922 C3H7 n-Propyl radical 2A"C1
923 C3H7+ cyclopropane, protonated   
924 CH3CHCH3 Isopropyl radical 2AC2
925 CH3CHCH3+ Isopropyl cation 1AC2
926 C3H8 Propane 1A1C2v
927 SiH2(CH3)2 dimethylsilane 1A1C2v
928 Si3H8 trisilane   
929 LiCN lithium cyanide 1ΣC*V LiCN
930 LiCN lithium cyanide 1A'Cs
931 LiCN lithium cyanide 1ΣC*V LiNC
932 NaCN Sodium Cyanide 1ΣC∞v
933 NaCN Sodium Cyanide 1ACs
934 NaCN Sodium Cyanide 1ΣC∞v
935 KCN Potassium cyanide 1ΣC∞v
936 KCN Potassium cyanide 1ΣC∞v
937 KCN Potassium cyanide 1A'Cs
938 ZnCN Zinc monocyanide 2ΣC∞v
939 ZnNC Zinc isocyanide 2ΣC∞v
940 AlCN Aluminum monocyanide   
941 AlNC Aluminum isocyanide   
942 CN2 3H-Diazirin-3-ylidene 1A1C2v
943 CNN Diazocarbene   
944 NCN Cyanoimidogen 3ΣgD∞h
945 NCN Cyanoimidogen 1ΣgD∞h
946 N3 azide radical 2ΠgD∞h
947 N3- azide anion 1ΣGD∞h
948 N3+ azide cation 3ΣgD∞h
949 N3+ azide cation 3ΣC∞v
950 HCCN cyanomethylene 3A"Cs
951 HCCN cyanomethylene 3ΣC∞v
952 HCCN cyanomethylene   
953 HN3 hydrogen azide 1A'Cs
954 HN3+ Hydrazoic acid cation   
955 HNCNH diiminomethane 1AC2
956 CH2N2 diazirine 1A1C2v
957 CH2NN diazomethane 1A1C2v
958 NH2CN cyanamide 1A1C2v
959 HNNNH+ 1,2-Triazadienium   
960 NH2NN+ hydrazoic acid, protonated   
961 CH3CN Acetonitrile 1A1C3v
962 CH3CN- acetonitrile anion 2EC3v
963 CH3CN- acetonitrile anion 2A'Cs
964 CH3CN+ Acetonitrile cation 2A"Cs
965 CH3NC methyl isocyanide 1A1C3v
966 CHNCH2 2H-Azirine   
967 CHNHCH 1H-Azirine   
968 H2CCNH Ethenimine   
969 H2CNCH methyleneaminomethylene   
970 HCCNH2 Ethynamine   
971 HCNCH2+ 2H-Azirine cation   
972 HNCNH2+ diiminomethane, protonated 1A'Cs
973 NCNH3+ Cyanamide, protonated 1A1C3v
974 NH2CNH+ cyanamide, cn protonated   
975 NH3CN+ cyanamide, amine protonated   
976 CH2CHNH vinylazine 2A"CS cis
977 CH2CHNH vinylazine 2A"CS trans
978 CH3CHN methylmethaniminyl radical 2A'Cs
979 NHCHNH2 aminomethanimine 1AC1
980 CH2CHNH2 aminoethene 1AC1
981 CH2NCH3 N-methylmethanimine 1A'Cs
982 CH3CHNH ethanimine 1A'CS NH up
983 CH3CHNH ethanimine 1A'CS NH down
984 C2H5NH+ Protonated Aziridine 1A1C2v
985 C2H6N+ aziridine, protonated 1A1C2v
986 NH2CH2NH2 diaminomethane 1A1C2v
987 CH3CH2NH2 Ethylamine 1A'Cs
988 CH3CH2NH2 Ethylamine   
989 CH3PHCH3 dimethylphosphine 1A'Cs
990 (CH3)2NH2+ dimethylammonium cation 1A1C2v
991 CH3CH2NH3+ ethylamine, protonated 1A'Cs
992 Li2O dilithium oxide 1ΣgD∞h
993 Li2O+ dilithium oxide cation 2ΠD∞h
994 Li2S dilithium sulfide 1ΣGD∞h
995 Li2S dilithium sulfide 1A1C2v
996 Na2O disodium monoxide 1ΣgLinear
997 Na2O disodium monoxide 1A1C2v
998 Na2S Sodium sulfide   
999 Na2S Sodium sulfide   
1000 LiO2 Lithium dioxide   
1001 NaO2 Sodium superoxide   
1002 CCO Dicarbon monoxide 3ΣC∞v
1003 CCO Dicarbon monoxide 1ΠC∞v
1004 CNO- fulminate 1ΣC∞v
1005 NCO isocyanato radical 2ΠC∞v
1006 NCO- cyanate 1ΣC∞v
1007 SCN thiocyanato radical 2ΠC∞v
1008 SCN- thiocyanide anion 1ΣC∞v
1009 BO2- Boron dioxide anion 1ΣgD∞h
1010 BO2+ Boron dioxide cation 3ΣgD∞h
1011 N2O Nitrous oxide 1ΣC∞v
1012 N2O- Nitrous oxide anion 2A'Cs
1013 N2O+ Nitrous oxide cation 2ΠC∞v
1014 NNS Nitrogen sulfide 1ΣC∞v
1015 PPO Phosphorus oxide phosphide 1ΣC∞v
1016 CO2 Carbon dioxide 1ΣgD∞h
1017 CO2- Carbon dioxide anion 2A1C2v
1018 CO2+ Carbon dioxide cation 2ΠgD∞h
1019 CO2+ Carbon dioxide cation 2ΠC∞v
1020 OCS Carbonyl sulfide 1ΣC∞v
1021 OCS+ Carbonyl sulfide cation 2ΠC∞v
1022 CS2 Carbon disulfide 1ΣgD∞h
1023 CS2- Carbon disulfide anion 2A1C2v
1024 CS2+ Carbon disulfide cation 2ΠD∞h
1025 TiO2 Titanium dioxide 1A1C2v
1026 SiS2 Silicon disulfide 1ΣGD∞h
1027 GeO2 Germanium dioxide 1ΣgD∞h
1028 OCSe Carbonyl selenide 1ΣC∞v
1029 SCSe Carbon sulfide selenide   
1030 GeS2 Germanium disulfide 1ΣGD∞h
1031 CSe2 Carbon diselenide 1A1D∞h
1032 SCTe Carbon sulfide Telluride   
1033 NO2 Nitrogen dioxide 2A1C2v
1034 NO2- Nitrogen dioxide anion 1A1C2v
1035 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1036 NSO sulfinyl amidogen   
1037 PO2 Phosphorus dioxide 2A1C2v
1038 PO2- Phosphorus dioxide anion 1A1C2v
1039 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1040 SNO Nitrogen oxide sulfide   
1041 AsO2 Aresenic dioxide 2A1C2v
1042 O3 Ozone 1A1Cs
1043 O3- Ozone anion 2B1C2v
1044 SO2 Sulfur dioxide 1A1C2v
1045 SO2- Sulfur dioxide anion 2B1C2v
1046 SO2+ Sulfur dioxide cation 2A1C2v
1047 SSO Disulfur monoxide 1A'Cs
1048 S3 Sulfur trimer 1A1C2v
1049 S3 Sulfur trimer   
1050 S3- Sulfur trimer anion 2B1C2v
1051 S3+ Sulfur trimer cation 2B2C2v
1052 SeO2 Selenium dioxide 1A1C2v
1053 SeO2+ Selenium dioxide cation 2A1C2v
1054 TeO2 Tellurium Dioxide   
1055 HCCO ketenyl radical 2ΠC∞v
1056 HCCO ketenyl radical 2A"Cs
1057 HCNO fulminic acid 1ΣC∞v
1058 HCNO fulminic acid 1A'Cs
1059 HOCN cyanic acid 1A'Cs
1060 HNCS Isothiocyanic acid   
1061 HNCS Isothiocyanic acid   
1062 HSCN thiocyanic acid 1A'Cs
1063 HCO2- formate anion 1A1C2v
1064 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1065 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1066 HCOO formate neutral radical 2A'Cs
1067 HOCO Hydrocarboxyl radical 1A'cis
1068 HOCO Hydrocarboxyl radical 1A'trans
1069 HOCO+ Hydrocarboxyl cation 1A'Cs
1070 O3H+ protonated ozone 1A'Cs
1071 O3H+ protonated ozone   
1072 SO2H+ protonated sulfur dioxide 1A'Cs
1073 C2H2O Oxirene 1A1C2v
1074 CH2CO Ketene 1A1C2v
1075 CH2CO+ Ketene cation 2B1C2v
1076 HCCOH ethynol 1A'Cs
1077 CH2CS Thioketene   
1078 Be(OH)2 Beryllium hydroxide   
1079 Be(OH)2 Beryllium hydroxide   
1080 Be(OH)2 Beryllium hydroxide   
1081 Mg(OH)2 Magnesium dihydroxide 1AC2
1082 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1083 NH2NO Nitrosamide 1AC1
1084 CH2O2 Dioxirane 1A1C2v
1085 H2COO Dioxymethyl radical 2A'Cs
1086 H2COO+ dioxymethyl cation 2A'Cs
1087 HCOOH Formic acid 1A'Cs
1088 HCOOH Formic acid   
1089 H2O3 Hydrogen trioxide 1AC2
1090 HSSSH trisulfane 1AC2
1091 HSSSH trisulfane 1A'Cs
1092 NaOCH3 Sodium methoxide 1A1C3v
1093 CH2BOH hydroxy(methylene)borane 1A'Cs
1094 BH3CO Borane carbonyl 1A1C3v
1095 CH3BO Borane, methyloxo- 1A1C3v
1096 CH2CHO Vinyloxy radical 2A"Cs
1097 CH2COH+ ketene, protonated   
1098 CH3CO Acetyl radical 2A'Cs
1099 CH3CO+ acetyl cation 1A1C3v
1100 CH2NOH formaldoxime 1A'Cs
1101 CH3NO nitrosomethane 1A'Cs
1102 CHONH2 formamide 1A'Planar
1103 CHONH2 formamide 1ANon-Planar
1104 CNOH3 1,2-oxaziridine 1AC1
1105 HOCHNH hydroxymethylimine 1A'CS H all up
1106 HOCHNH hydroxymethylimine 1A'CS OH down
1107 HOCHNH hydroxymethylimine 1A'CS CH up
1108 CHSNH2 thioformamide   
1109 NHCHSH Methanimidothioic acid   
1110 CH2OOH CH2OOH radical 2AC1
1111 CH3OO methylperoxy radical 2A"Cs
1112 CH3OO- methylperoxy anion 1A'Cs
1113 CH3OO+ methylperoxy cation 1A'Cs
1114 C2H4O Ethylene oxide 1A1C2v
1115 C2H4O+ ethylene oxide cation   
1116 CH2CHOH ethenol 1A'Cs
1117 CH3CHO Acetaldehyde 1A'Cs
1118 CH3CHO+ acetaldehyde cation   
1119 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1120 C2H4S Thiirane 1A1C2v
1121 CH2CHSH Ethenethiol   
1122 CH3CHS Thioacetaldehyde 1A'C1
1123 H2CONH2+ protonated formamide 1A'Cs
1124 NH2CHOH+ Formamide, O-protonated   
1125 CH2(OH)2 methanediol 1AC2
1126 CH3SSH Hydrogen methyl disulfide   
1127 HSCH2SH Methanedithiol   
1128 C2H4OH+ ethylene oxide, protonated 1A'Cs
1129 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1130 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1131 CH3CH2O Ethoxy radical 2A'Cs
1132 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1133 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1134 CH3OCH2 methoxymethyl radical 2AC1
1135 NH2CH2OH aminomethanol   
1136 CH3CH2SH ethanethiol 1A'Cs
1137 CH3CH2SH ethanethiol 1AC1
1138 CH3SCH3 Dimethyl sulfide 1A1C2v
1139 CH3SCH3+ dimethyl sulfide cation   
1140 CH3SeCH3 dimethylselenide 1A1C2v
1141 CuF2 Copper difluoride 2ΠgD∞h
1142 ZnF2 Zinc difluoride 1ΣGD∞h
1143 CNF iso cyanogen fluoride 1ΣC∞v
1144 FCN Cyanogen fluoride 1ΣC∞v
1145 BrCN Cyanogen bromide 1ΣC∞v
1146 ICN Cyanogen iodide 1ΣC∞v
1147 FBO Boron monofluoride monoxide   
1148 BeF2 Beryllium fluoride 1ΣgD∞h
1149 MgF2 Magnesium fluoride 1ΣgD∞h
1150 BeCl2 Beryllium chloride 1ΣgD∞h
1151 CaCl2 Calcium Chloride 1ΣgD∞h
1152 BeBr2 Beryllium bromide   
1153 CaBr2 Calcium dibromide   
1154 FCO Carbonyl fluoride 2A'Cs
1155 FCO+ Carbonyl fluoride cation 1ΣC∞v
1156 ClCO carbonyl monochloride 2A'Cs
1157 BF2 Boron difluoride radical 2A1C2v
1158 FNO Nitrosyl fluoride 1A'Cs
1159 ClNO Nitrosyl chloride 1A'Cs
1160 FNS Thionitrosyl fluoride 1A'Cs
1161 FSN Thiazyl fluoride 1A'Cs
1162 OPCl Phosphorus oxychloride   
1163 BrNO Nitrosyl bromide 1A'Cs
1164 INO Nitrosyl iodide 1A'Cs
1165 CF2 Difluoromethylene 1A1D∞h
1166 CF2 Difluoromethylene 3B1C2v
1167 CF2- Difluoromethylene anion 2B1C2v
1168 CF2+ Difluoromethylene cation 2A1C2v
1169 CFCl chlorofluoromethylene 1A'Cs
1170 SiF2 Silicon difluoride 1A1C2v
1171 SiF2 Silicon difluoride 3B1C2v
1172 SiF2+ Silicon difluoride cation 2A1C2v
1173 CCl2 dichloromethylene 1A1C2v
1174 CCl2- dichloromethylene anion 2B1C2v
1175 CCl2+ dichloromethylene cation 2A1C2v
1176 GeF2 Germanium difluoride 1A1C2v
1177 GeCl2 Germanium dichloride 1A1C2v
1178 CBr2 dibromomethylene 1A1C2v
1179 CBr2 dibromomethylene 3B1C2v
1180 FOO+ Fluorine dioxide cation   
1181 ClOO+ chloroperoxy cation 1A'Cs
1182 OClO Chlorine dioxide 2B1D∞h
1183 OClO- Chlorine dioxide anion 1A'Cs
1184 OClO+ Chlorine dioxide cation 1A1C2v
1185 ClSO Sulfur chloride oxide 2A"Cs
1186 BrOO Bromine dioxide   
1187 OBrO Bromine dioxide radical 2B1C2v
1188 NF2+ Difluoroamino cation 1A1C2v
1189 PF2 Phosphorus difluoride   
1190 PF2+ Phosphorus difluoride cation   
1191 FClO chlorosyl fluoride 1A'Cs
1192 ClOF Chlorine hypofluorite 1A'Cs
1193 SF2 sulfur difluoride 1A1C2v
1194 SF2- sulfur difluoride anion 2A'Cs
1195 SF2- sulfur difluoride anion 2ΠD∞h
1196 SF2+ sulfur difluoride cation 2B1C2v
1197 SCl2 Sulfur dichloride 1A1C2v
1198 SeF2 Selenium difluoride   
1199 BrOCl Bromine hypochlorite 1A'Cs
1200 SeCl2 Selenium Dichloride   
1201 SBr2 Sulfur dibromide   
1202 SeBr2 Selenium dibromide   
1203 BrOBr Bromine oxide 1A1C2v
1204 F3- trifluoride anion 1ΣgD∞h
1205 Cl3- trichloride anion 1ΣgD∞h
1206 Br3- tribromide anion   
1207 I3- triiodide   
1208 SFCl Sulfur chloride fluoride   
1209 HCCF Fluoroacetylene 1ΣC∞v
1210 HCCF+ fluoroacetylene cation 2ΠC∞v
1211 HCCCl Chloroacetylene 1ΣC∞v
1212 HCCBr bromoacetylene 1ΣC∞v
1213 HFCO formyl fluoride 1A'Cs
1214 HFCO+ formyl fluoride cation 2A'Cs
1215 COHCl Formyl chloride 1A'Cs
1216 COHBr Formyl bromide 1A'Cs
1217 CHCl2 dichloromethyl radical 2B1C2v
1218 CHCl2 dichloromethyl radical 2A'Cs
1219 CHF2 difluoromethyl radical 2ACs
1220 CHF2+ difluoromethyl cation   
1221 CHFCl Chlorofluoromethyl radical   
1222 CHFCl+ Chlorofluoromethyl cation   
1223 CHCl2+ dichloromethyl cation   
1224 CHBr2 dibromomethyl radical   
1225 HOClO Chlorous acid 1AC1
1226 NHF2 difluoramine   
1227 NHCl2 dichloroamine   
1228 CH2F2 Methane, difluoro- 1A1C2v
1229 CH2FCl fluorochloromethane 1A'Cs
1230 SiH2F2 difluorosilane   
1231 CH2Cl2 Methylene chloride 1A1C2v
1232 CH2BrF Methane, bromofluoro- 1A'Cs
1233 CH2BrCl Methane, bromochloro- 1A'Cs
1234 CH2FI fluoroiodomethane   
1235 CH2Br2 dibromomethane 1A1C2v
1236 CH2ClI chloroiodomethane   
1237 CH2I2 Diiodomethane   
1238 SiH2Cl2 dichlorosilane 1A1C2v
1239 CH3MgBr Methyl Magnesium Bromide   
1240 CH2CHF Ethene, fluoro- 1A'Cs
1241 C2H3Br vinyl bromide 1A'Cs
1242 C2H3I Vinyl iodide   
1243 CH2FOH fluoromethanol   
1244 CH3OCl methyl hypochlorite 1A'Cs
1245 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1246 CHClCH3 1-chloroethyl radical 2AC1
1247 C2H5F fluoroethane 1A'Cs
1248 C2H5Br Ethyl bromide 1A'Cs
1249 C2H5I Ethyl iodide   
1250 KrF2 Krypton difluoride 1ΣGD∞h
1251 XeF2 Xenon difluoride   
1252 B4H10 Tetraborane(10) 1A1C2v
1253 C4 Carbon tetramer 3ΣgD∞h
1254 C4 Carbon tetramer   
1255 C4+ Carbon tetramer cation 2ΠgD∞h
1256 C4H2 Diacetylene 1ΣgD∞h
1257 C4H2 Diacetylene 1AGC∞v
1258 C4H2+ diacetlyene cation 2ΠgD∞h
1259 C4H4 cyclobutadiene 1AgD2h
1260 C4H4 Tetrahedrane   
1261 C4H6 1-Methylcyclopropene 1AC1
1262 CH2CHCHCH2 1,3-Butadiene 1AC2
1263 CHCCH2CH3 1-Butyne 1A'Cs
1264 CH3CHCHCH2 methylallyl radical 2A"Cs
1265 C4H8 methylcyclopropane 1A'Cs
1266 CH2CHCH2CH3 1-Butene 1AC1
1267 Al(CH3)3 trimethyl aluminum 1A'C3h
1268 CH3CH2CH2CH3 Butane 1AgAnti
1269 CH3CH2CH2CH3 Butane 1AGauche
1270 Li3N trilithium nitride 1A'D3h
1271 Li3N trilithium nitride 1A1C3v
1272 C2N2 Cyanogen 1ΣgD∞h
1273 C2N2+ Cyanogen cation 2ΠgD∞h
1274 As4 Arsenic tetramer 1A1Td
1275 HCCCN Cyanoacetylene 1ΣC∞v
1276 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1277 H2CNCN cyanamide, methylene   
1278 HNCCNH Ethenediimine   
1279 C3H3N+ acrylonitrile cation 2A"Cs
1280 CH3N3 methyl azide 1A'Cs
1281 NH2CCNH2 Diaminoacetylene 1AC2
1282 NH2CCNH2 Diaminoacetylene 1A1D2d
1283 NH2CH2CN Aminoacetonitrile 1A'Cs
1284 CH3NHN2+ methyl azide, protonated 1AC1
1285 C2H5CN ethyl cyanide 1A'Cs
1286 CH5N3 Guanidine 1AC1
1287 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1288 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1289 H2NCHCHNH2 diaminoethylene   
1290 CH6N3+ guanidinium 1A1'D3h
1291 CH6N3+ guanidinium 1A1D3
1292 CH7N3 triaminomethane   
1293 C4H8 cyclobutane 1A1D2d
1294 C2H8N2 Ethylenediamine 1AgC2h
1295 CH3NHNHCH3 dimethyl hydrazine 1AC2
1296 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1297 P(CH3)3 trimethylphosphine 1A1C3v
1298 N(SiH3)3 trisilylamine   
1299 As(CH3)3 trimethyl arsine 1A1C3v
1300 (CH3)3NH+ protonated trimethyl amine   
1301 C3H7NH3+ n-propylamine, protonated 1A'Cs
1302 Na2O2 disodium dioxide   
1303 K2O2 dipotassium dioxide   
1304 C3O Tricarbon monoxide 1ΣC∞v
1305 ONNO NO dimer 1Agtrans C2H
1306 ONNO NO dimer 1A1cis C2V
1307 S2N2 Disulfur dinitride 1AGD2h
1308 CO3-- carbonate 1A1'D3h
1309 CS3-- Carbonotrithioate   
1310 NO3 Nitrogen trioxide 2B2one long, two short
1311 NO3- nitrate anion 1A1'D3h
1312 NO3+ nitrogen trioxide cation 1A1C2v
1313 NO3+ nitrogen trioxide cation 1A1'D3h
1314 SO3 Sulfur trioxide 1A1'D3h
1315 SO3- Sulfur trioxide anion 2A1pyramidal
1316 SO3- Sulfur trioxide anion 2A2"planar
1317 SO3-- Sulfate dianion   
1318 SO3+ Sulfur trioxide cation 2A2'D3h
1319 SeO3 selenium trioxide 1A1'D3h
1320 S4 Sulfur tetramer   
1321 S4 Sulfur tetramer   
1322 S4 Sulfur tetramer   
1323 TeO3 Tellurium trioxide   
1324 HCO3- bicarbonate anion   
1325 HNO3 Nitric acid 1A'Cs
1326 HSO3 Hydroxysulfonyl radical 2AC1
1327 NH2NO2 nitramide 1A'Cs
1328 C3H2O Propadienal   
1329 C3H2O Propadienal   
1330 C2H2O2 Ethanedial 1AgC2h
1331 H2CO3 Carbonic acid 1A1C2v
1332 H2NO3+ Nitric Acid, Protonated 1A1C2v
1333 H2SO3 Sulfurous acid 1A'Cs
1334 CH3NCO methylisocyante   
1335 HOCH2CN cyanomethanol   
1336 CH3COO- acetate anion 1A'eclipsed
1337 CH3NO2 Methane, nitro- 1A'Cs
1338 CH3ONO Methyl nitrite 1A'C1
1339 NH2COOH Carbamic acid 1A'Cs
1340 NH2COOH Carbamic acid 1AC1
1341 H3BO3 Boric acid 1A'C3h
1342 H3AlO3 Aluminum hydroxide   
1343 H3CO3+ carbonic acid, protonated 1A'C3h
1344 C3H4O allenol 1A'Cs
1345 CH2CHCHO Acrolein 1A'Cs
1346 CH2CHCHO Acrolein   
1347 NH2CONH2 Urea 1AC2
1348 NH2CONH2 Urea 1A'Cs
1349 NH2CONH2 Urea 1A1C2v
1350 C2H4O2 1,3-dioxetane 1AgD2h
1351 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1352 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1353 NH3COOH+ protonated Carbamic acid 1A'Cs
1354 CH3COCH2 Acetonyl radical 2A"Cs
1355 CH2C(OH)NH2 1-amino vinyl alchohol   
1356 CH3C(OH)=NH Ethaninidic acid   
1357 CH3CHNOH Acetaldoxime 1A'CS cis
1358 HCONHCH3 N-methylformamide 1A'CS cis
1359 HCONHCH3 N-methylformamide 1A'CS trans
1360 CH3CSNH2 Ethanethioamide   
1361 CH5N2O+ urea, N-protonated 1A'Cs
1362 H2NCOHNH2+ urea, protonated 1A'Cs
1363 C2H5OO ethylperoxy radical 2A'Cs
1364 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1365 C3H5OH Cyclopropanol 1AC1
1366 C3H6O 2-Propen-1-ol 1AC1
1367 C3H6O Acetone enol 1A'Cs
1368 C3H6O Oxetane 1A1C2v
1369 C3H6O Oxetane 1A'Cs
1370 CH3CH2CHO Propanal 1A'Cs
1371 CH3COCH3- acetone anion 2A'Cs
1372 CH3CSCH3 Thioacetone 1A1C2v
1373 CH3OOCH3 dimethylperoxide 1AgC2h
1374 CH3SSCH3 Disulfide, dimethyl 1AC2
1375 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1376 C3H7OH 1-Propanol 1A'Cs
1377 C3H7OH 1-Propanol   
1378 CH3OC2H5 Ethane, methoxy- 1A'Cs
1379 Li2F2 Lithium fluoride dimer   
1380 C2F2 difluoroacetylene 1ΣgD∞h
1381 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1382 FNO2 Nitryl fluoride 1A1C2v
1383 FONO Nitrosyl hypofluorite 1A'CS cis
1384 ClONO chlorine nitrite 1A'CS cis
1385 BrONO Bromine nitrite 1A'CS trans
1386 CF2O Carbonic difluoride 1A1C2v
1387 CF2O+ Carbonic difluoride cation   
1388 COFCl Carbonic chloride fluoride 1A'Cs
1389 Cl2CS Thiophosgene 1A1C2v
1390 COBr2 Carbonic dibromide 1A1C2v
1391 BF3 Borane, trifluoro- 1A'D3h
1392 BF3- Borane, trifluoro- anion 2A1D3h
1393 BF3- Borane, trifluoro- anion 2A1C3v
1394 BF3+ boron trifluoride cation 2A2'D3h
1395 BF3+ boron trifluoride cation 2B2C2v
1396 BF3+ boron trifluoride cation   
1397 AlF3 Aluminum trifluoride 1A1'D3h
1398 BClF2 Chlorodifluoroborane   
1399 ScF3 Scandium trifluoride 1A1'D3h
1400 BCl3 Borane, trichloro- 1A1'D3h
1401 BCl3+ Boron Trichloride cation   
1402 GaF3 Gallium trifluoride 1A1'D3h
1403 GaCl3 Gallium trichloride 1A1'D3h
1404 BBr3 Boron tribromide 1A1'D3h
1405 ClO3- chlorate anion 1A1C3v
1406 CF3- Trifluoromethyl anion 1A1C3v
1407 CF3+ Trifluoromethyl cation 1A1'D3h
1408 CF2Cl difluorochloromethyl radical   
1409 SiF3 Silicon trifluoride radical 2A1C3v
1410 SiF3+ Silicon trifluoride cation 1A1'D3h
1411 CFCl2 dichlorofluoromethyl radical   
1412 CCl3- Trichloromethyl anion 1A1C3v
1413 CCl3+ Trichloromethyl cation 1A1'D3h
1414 SiCl3 trichlorosilyl radical 2A1C3v
1415 SiCl3+ trichlorosilyl cation 1A1'D3h
1416 CBr3 tribromomethyl radical   
1417 FOOF Perfluoroperoxide 1AC2
1418 ClO2F Chloryl fluoride 1A'Cs
1419 F2SO Thionyl Fluoride 1A'Cs
1420 ClOOCl Dichlorine dioxide 1AC2
1421 FSSF Difluorodisulfane 1AC2
1422 S2F2 Thio-thionyl fluoride 1A'Cs
1423 SOCl2 thionyl chloride 1A'Cs
1424 SSCl2 Thiothionyl chloride   
1425 SeOCl2 selenium oxychloride 1A'Cs
1426 NF3 Nitrogen trifluoride 1A1C3v
1427 NF3- Nitrogen trifluoride anion 2A1C3v
1428 NF3- Nitrogen trifluoride anion 2ACs
1429 NF3+ Nitrogen trifluoride cation 2A1C3v
1430 NCl3 nitrogen trichloride 1A1C3v
1431 AsF3 Arsenic trifluoride 1A1C3v
1432 SbF3 Antimony Trifluoride   
1433 AsCl3 Arsenous trichloride 1A1C3v
1434 SbCl3 Antimony Trichloride   
1435 NBr3 Nitrogen Tribromide 1A1C3v
1436 PBr3 Phosphorus tribromide 1A1C3v
1437 NI3 Nitrogen triiodide   
1438 PI3 Phosphorus triiodide   
1439 SF3 Sulfur trifluoride 2A'Cs
1440 ClF3 Chlorine trifluoride 1A1'D3h
1441 ClF3 Chlorine trifluoride 1A1C2v
1442 BrF3 Bromine trifluoride 1A1C2v
1443 IF3 iodone trifluoride   
1444 HClO3 Chloric Acid 1A'Cs
1445 HClO3 Chloric Acid 1AC1
1446 CHF3 Methane, trifluoro- 1A1C3v
1447 CHF2Cl difluorochloromethane 1A'Cs
1448 SiHF3 trifluorosilane   
1449 CHFCl2 fluorodichloromethane 1A'Cs
1450 CDCl3 trichloromethane-d 1A1C3v
1451 CHBrF2 Methane, bromodifluoro- 1A'Cs
1452 CHFClBr fluorochlorobromomethane 1AC1
1453 CHBrCl2 Methane, bromodichloro- 1A'Cs
1454 CHF2I difluoroiodomethane   
1455 CHBr2F dibromofluoromethane   
1456 CHFClI fluorochloroiodomethane   
1457 CHClBr2 Methane, dibromochloro- 1A'Cs
1458 CHBr3 bromoform 1A1C3v
1459 NF3H+ protonated nitrogen trifluoride 1A1C3v
1460 AsF3H+ Arsenic trifluoride, protonated   
1461 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1462 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1463 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1464 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1465 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1466 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1467 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1468 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1469 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1470 C2H4F2 1,2-difluoroethane 1AgC2H anti
1471 C2H4F2 1,2-difluoroethane 1AC2 gauche
1472 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1473 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1474 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1475 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1476 CH2BrCH2Cl 1-bromo-2-chloroethane   
1477 CH2BrCH2Cl 1-bromo-2-chloroethane   
1478 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1479 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1480 CH2CHCH2F Allyl Fluoride   
1481 CH2CHCH2F Allyl Fluoride   
1482 CH3CHCHF trans-1-Fluoro-1-propene   
1483 C3H5Cl 1-Propene, 3-chloro- 1AC1
1484 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1485 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1486 CH2FCH2OH 2-fluoroethanol   
1487 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1488 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1489 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1490 CH2FCH2CH3 1-Fluoropropane   
1491 CH3CHFCH3 2-Fluoropropane 1A'Cs
1492 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1493 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1494 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1495 CH3CH2CH2Br n-propyl bromide 1A'Cs
1496 CH3CHBrCH3 i-propyl bromide 1A'Cs
1497 B5H9 pentaborane9   
1498 C5H4 pentatetraene   
1499 C5H5 cyclopentadienyl radical 2B1C2v
1500 C5H5- cylopentadienyl anion 1A1'D5h
1501 C5H6 Propellane 1A1D3h
1502 C5H7 cyclopentenyl radical 2A2C2v
1503 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1504 C5H8 1,4-Pentadiene 1AC2
1505 C5H8 1-pentyne 1A'Cs
1506 C5H8 Bicyclo[1.1.1]pentane   
1507 C5H8 Cyclobutane, methylene- 1A'Cs
1508 C5H8 Ethenylcyclopropane 1A'Cs
1509 C5H10 2-Butene, 2-methyl- 1A'Cs
1510 CH2CHCH2CH2CH3 1-pentene 1AC1
1511 CH2CHCH2CH2CH3 1-pentene 1AC1
1512 Si(CH3)4 tetramethylsilane 1A1Td
1513 N2O3 Dinitrogen trioxide 1A'Cs
1514 C3H2N2 Malononitrile 1A1Cs
1515 CH2N4 1H-Tetrazole 1A'Cs
1516 C3H3N2 imidazolyl radical 2B1C2v
1517 C3H3N2- imidizolyl anion 1A1C2v
1518 C4H4N pyrrolide radical 2A2C2v
1519 C4H4N- pyrrolide anion 1A1C2v
1520 C3H4N2 1H-Imidazole 1A'Cs
1521 C3H4N2 2H-Imidazole 1A1C2v
1522 C3H4N2 4H-Imidazole 1A'Cs
1523 C4H5N Pyrrole 1A1C2v
1524 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1525 C4H6N+ pyrrole, beta-protonated 1A'Cs
1526 C4H6N+ pyrrole, protonated 1A1C2v
1527 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1528 CH3CH2CH2CN Butanenitrile 1A'Cs
1529 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1530 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1531 NH(C2H5)2 diethylamine 1A'Cs
1532 NC4H12+ tetramethyl ammonium cation 1A1Td
1533 C3O2 Carbon suboxide 1ΣGD∞h
1534 C3O2+ Carbon suboxide cation 2ΠUD∞h
1535 B2O3 diboron trioxide   
1536 B2O3 diboron trioxide   
1537 MgCO3 Magnesium Carbonate 1A1C2v
1538 BeCO3 Beryllium Carbonate 1A1C2v
1539 CaCO3 Calcium Carbonate 1A1C2v
1540 ONONO Nitrosyl nitrite 1A1C2v
1541 PO4--- phosphate 1A1Td
1542 SO4-- sulfate 1A1Td
1543 HOONO2 peroxy nitric acid 1AC1
1544 HSO4- bisulfate anion 1A'Cs
1545 C3H2O2 Propiolic acid 1A'Cs
1546 CHOCOOH oxo acetic acid 1A'Cs
1547 CHOOCHO diformyl ether   
1548 H2SeO4 Selenic acid 1AC2
1549 C3H3NO Isoxazole 1A'Cs
1550 C3H3NO Oxazole 1A'Cs
1551 C3H3NS Thiazole   
1552 H3PO4 Phosphoric Acid 1AC3
1553 CH3COCCH 3-butyn-2-one 1A'Cs
1554 C4H4Se selenophene   
1555 C3H4O2 Methyl glyoxal 1A'Cs
1556 C3H4O2 propanedial 1AC1
1557 C3H4O2 propenalol 1A'Cs
1558 HOCHCCHOH allenediol 1AC2
1559 C2H4O3 1,2,3-trioxolane 1A'Cs
1560 C2H4O3 trioxolane124 1AC2
1561 HOCH2COOH Hydroxyacetic acid 1ACs
1562 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1563 CH3OCH2CN Methoxyacetonitrile 1AC1
1564 CH3SO2NH2 methanesulfonamide 1A'Cs
1565 C4H6O cis-2-butenal 1ACs
1566 C4H6O Furan, 2,5-dihydro- 1A1Cs
1567 CH2CHOCHCH2 Vinyl ether 1AC1
1568 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1569 CH2CHSCHCH2 Divinyl sulfide   
1570 CH3CH2COOH Propanoic Acid 1A'Cs
1571 CH3COOCH3 methyl acetate 1A'Cs
1572 HCOOC2H5 Ethyl formate 1A'Cs
1573 C2H6O2S Dimethyl sulfone 1A1C2v
1574 CH3SSSCH3 dimethyl trisulfide 1AC2
1575 C3H7NO dimethylformamide 1A'Cs
1576 C4H8O Cyclobutanol 1A'C1
1577 C4H8S Thiophene, tetrahydro- 1AC1
1578 C3H8O2 1,3-Propanediol 1A1C1
1579 C4H10O 1-Butanol 1A'Cs
1580 C4H10O Methyl propyl ether 1AC1
1581 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1582 C4H9SH 1-Butanethiol   
1583 ClONO2 Chlorine nitrate 1A'Cs
1584 BrONO2 Bromine nitrate 1A'Cs
1585 TiCl4 Titanium tetrachloride 1A1Td
1586 ClO4- perchlorate anion 1A1Td
1587 BF4- tetrafluoroboron anion 1A1Td
1588 SO2F2 Sulfuryl fluoride 1A1C2v
1589 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1590 CF2Cl2 difluorodichloromethane 1A1C2v
1591 TiF4 Titanium tetrafluoride 1A1Td
1592 CF3Br Bromotrifluoromethane 1A1C3v
1593 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1594 CBrCl2F bromodichlorofluoromethane   
1595 CBrCl3 Methane, bromotrichloro- 1A1C3v
1596 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1597 GeCl4 Germanium Tetrachloride 1A1Td
1598 CBr2ClF dibromochlorofluoromethane   
1599 CBr2Cl2 dibromodichloromethane 1A1C2v
1600 CCl3I trichloroiodomethane   
1601 CFBr3 fluorotribromomethane 1A1C3v
1602 CFClBrI fluorochlorobromoiodomethane   
1603 CBr3Cl tribromochloromethane 1A1C3v
1604 CF2I2 difluorodiiodomethane   
1605 CBr4 Carbon tetrabromide 1A1Td
1606 CCl2I2 dichlorodiiodomethane   
1607 SiBr4 Silicon tetrabromide 1A1Td
1608 GeBr4 Germanium tetrabromide   
1609 CI4 tetraiodomethane   
1610 SiI4 silicon tetraiodide   
1611 ClOF3 Chlorine trifluoride oxide 1A'Cs
1612 SF4 Sulfur tetrafluoride 1A1C2v
1613 SeF4 Selenium tetrafluoride   
1614 SCl4 Sulfur tetrachloride   
1615 C2HF3 Trifluoroethylene 1A'Cs
1616 C2HF3+ Trifluoroethylene cation 2A"Cs
1617 HClO4 perchloric acid 1ACs
1618 CF3OH trifluoromethanol 1A'Cs
1619 CH2ClCCCl 1,3-dichloropropyne   
1620 CHCl2CCH 3,3-dichloropropyne   
1621 CHCl2CHO dichloroacetaldehyde 1AC1
1622 CHCl2CHO dichloroacetaldehyde   
1623 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1624 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1625 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1626 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1627 SiCl3CH3 methyltrichlorosilane 1A1C3v
1628 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1629 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1630 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1631 CH2FCH2CH2F 1,3-difluoropropane   
1632 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1633 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1634 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1635 XeF4 Xenon tetrafluoride   
1636 C2H2N2O Furazan   
1637 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1638 NH3BF3 Amminetrifluoroboron 1A1C3v
1639 C6H2 hexatriyne 1ΣgD∞h
1640 C6H4 Benzyne 1A1C2v
1641 C6H5 phenyl 2A1C2v
1642 C6H5- phenyl anion 1A1C2v
1643 C6H6 Prismane   
1644 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1645 C6H6 Benzvalene 1A1C2v
1646 C6H6 Dewar Benzene   
1647 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1648 C6H6 Trimethylenecycopropane 1A'D3h
1649 C6H7+ benzene, protonated 1A1C2v
1650 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1651 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1652 C6H10 1,5-Hexadiene 1AgC2
1653 C6H10 3-Hexyne 1A1C2v
1654 C6H10 cyclohexene 1AC2
1655 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1656 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1657 C6H12 (E)-2-Hexene 1AC1
1658 C6H12 (E)-hex-3-ene 1AGCi
1659 C6H12 (Z)-hex-2-ene 1AC1
1660 C6H12 (Z)-hex-3-ene 1AC2
1661 C6H12 2,3-dimethylbut-1-ene 1A'C2
1662 C6H12 Cyclohexane 1Atwist boat
1663 C6H12 hex-1-ene 1A'Cs
1664 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1665 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1666 C4H2N2 Fumaronitrile 1AgC2h
1667 C2H2N4 sym-tetrazine 1AgD2h
1668 C4H4N2 Pyrazine 1AgD2h
1669 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1670 B3N3H6 borazine 1A1'D3h
1671 C6H6 Fulvene 1A1C2v
1672 C5H6N+ Pyridinium 1A1C2v
1673 C5H7N Cyclobutanecarbonitrile 1A'Cs
1674 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1675 C5H11N Piperidine 1A'NH axial
1676 Na2CO3 Sodium Carbonate 1A1C2v
1677 MgSO4 Magnesium Sulfate 1A1C2v
1678 N2O4 Dinitrogen tetroxide 1AgD2d
1679 C3H2O3 vinylene carbonate   
1680 C2H2O4 Oxalic Acid 1AgC2h
1681 C2H3NO3 Oxamic acid 1A'H out
1682 C2H3NO3 Oxamic acid 1A'H in
1683 C2H4N2S2 Ethanedithioamide 1AGC2h
1684 C2H4CO3 Ethylene carbonate 1A1C2v
1685 C2H4CO3 Ethylene carbonate 1AC2
1686 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1687 C5H6O 2H-Pyran   
1688 C5H6O 2-methylfuran 1A'Cs
1689 C5H6O 3-Methylfuran 1A'Cs
1690 C5H6O Pentadienal   
1691 C4H6O2 γ–Butyrolactone 1AC1
1692 C4H6O2 2,3-Butanedione 1AgC2h
1693 C4H6O2 Crotonic Acid 1A'Cs
1694 C4H6OS Vinyl sulfoxide 1A'Cs
1695 C3H6O3 1,3,5-Trioxane 1A1C1
1696 C3H6S3 1,3,5-Trithiane 1A1C3v
1697 C4H7NO 2-Pyrrolidinone 1AC1
1698 C4H7NO Ethoxyacetonitrile 1A'Cs
1699 C3H7ONO Propyl nitrite 1A'Cs
1700 C3H7ONO Propyl nitrite 1AC1
1701 CH3CH(NH2)COOH Alanine 1AC1
1702 CH3NHCH2COOH Sarcosine 1AC1
1703 NH2CH2CH2COOH β–alanine 1AC1
1704 C5H8O Cyclopentanone 1AC2
1705 C5H8O Methyl cyclopropyl ketone 1A'Cs
1706 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1707 C4H8O2 1,3-Dioxane 1A'Cs
1708 C4H8O2 Ethyl acetate 1A'Cs
1709 C5H10O 2-methylbutyraldehyde 1AC1
1710 C5H10O 3-Pentanone 1A1C2v
1711 C5H10O Pentanal 1A'C1
1712 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1713 C5H12O 3-Pentanol 1AC1
1714 C4F2 difluorobutadiyne   
1715 ClCOClCO Oxalyl chloride 1AGC2h
1716 B2Cl4 Diboron tetrachloride 1A1D2
1717 C2ClF3 Ethene, chlorotrifluoro-   
1718 CF2CCl2 difluorodichloroethylene 1A1C2v
1719 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1720 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1721 C2Br4 tetrabromoethene   
1722 CF3OF Trifluoromethylhypofluorite 1A'Cs
1723 SiF5- silicon pentafluoride anion   
1724 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1725 AsF5 Arsenic pentafluoride 1A1'D3h
1726 SF5 Sulfur pentafluoride 2A1C4v
1727 SF5+ pentafluoro sulfur cation 1A1'D3h
1728 BrF5 bromine pentafluoride 1A1C4v
1729 ClF5 chlorinepentafluoride 1A1C4v
1730 IF5 pentafluoroiodine   
1731 CF3CHO trifluoroacetaldehyde 1A'Cs
1732 CCl3CHO trichloroacetaldehyde 1A'Cs
1733 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1734 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1735 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1736 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1737 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1738 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1739 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1740 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1741 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1742 CF3COOH trifluoroacetic acid 1A'Cs
1743 C4H3ClO Furan, 2-chloro 1A'Cs
1744 C4H3ClO Furan,3-chloro 1A'Cs
1745 C4H8O2 Butanoic acid 1AC1
1746 C6H5CH2 benzyl radical 2B1Cs
1747 C7H7 cycloheptatrienyl radical 2A2C2v
1748 C7H7+ cycloheptatrienyl cation 1A1'D7h
1749 C6H5CH3 toluene 1A'Cs
1750 C7H8 Norbornadiene 1A1C2v
1751 C7H12 Norbornane 1A1C2v
1752 C7H14 cycloheptane 1AC2
1753 C7H16 2-methylhexane 1AC1
1754 CH(CN)3 tricyanomethane   
1755 HN=C=C(CN)2 Dicyanoketenimine   
1756 C6H13N 2-Methylpiperidine 1AC1
1757 C6H13N cyclohexanamine 1AC1
1758 C6H15N triethylamine 1AC3
1759 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1760 C5H4O2 furfural 1A'OCCO cis
1761 C5H4O2 furfural 1A'OCCO trans
1762 C6H6O 2,5-Cyclohexadienone 1A1C2v
1763 HO2CCHNH2CH2OH Serine 1AC1
1764 C5H8O2 Acetylacetone 1AC2
1765 C7H10 Norbornene   
1766 C6H10O cyclohexanone 1A'Cs
1767 C6H12O Oxepane   
1768 C3H7OC3H7 di-n-propyl ether 1A1C2v
1769 C3H7OC3H7 di-n-propyl ether 1AC2
1770 F2CCCF2 tetrafluoroallene   
1771 CF3COO- trifluoro acetate anion 1A'Cs
1772 CF3COF trifluoroacetyl fluoride 1A'Cs
1773 PF6 Hexafluorophosphate neutral 2B2C2v
1774 PF6- Hexafluorophosphate ion 1A1GOh
1775 SF6 Sulfur Hexafluoride 1A1GOh
1776 SeF6 Selenium hexafluoride 1A1GOh
1777 SF5Cl sulfur chloropentafluoride 1A1C4v
1778 CF3CHF2 pentafluoroethane 1A'Cs
1779 C6H5F Fluorobenzene 1A1C2v
1780 C6H5Cl chlorobenzene 1A1C2v
1781 C6H5Br bromobenzene 1A1C2v
1782 C8H6 Calicene 1A1C2v
1783 C6H5CCH phenylacetylene 1A1C2v
1784 C8H6 benzocyclobutadiene 1A1C2v
1785 C8H6 Pentalene 1AgC2h
1786 C8H8 cyclooctatetraene 1A1D2d
1787 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1788 C8H14 Bicyclo[2.2.2]octane 1A1D3
1789 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1790 C6H5CN phenyl cyanide 1A1C2v
1791 C6H12N2 Triethylenediamine 1A1'D3h
1792 S4N4 Tetrasulfur tetranitride   
1793 S8 Octasulfur 1A1D4d
1794 C6H4O2 parabenzoquinone 1AgD2h
1795 C6H5CHO benzaldehyde 1A'Cs
1796 C6H5OCH3 Anisole 1A'Cs
1797 C5H9NO2 Proline 1AC1
1798 C6H12O2 Methyl pivalate 1AC1
1799 C6H12O2 Hexanoic acid 1A1Cs
1800 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1801 C4F4 tetrafluorcyclobutadiene 1AGC2h
1802 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1803 CF3CF2Cl pentafluorochloroethane 1A'Cs
1804 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1805 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
1806 C2Cl6 hexachloroethane 1A1gD3d
1807 C6H4F2 orthodifluorobenzene 1A1C2v
1808 C6H4F2 1,4-difluorobenzene 1AgD2h
1809 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1810 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1811 C6H4Cl2 1,4-dichlorobenzene   
1812 C6H5NO nitrosobenzene 1A'Cs
1813 C9H8 Indene 1A'Cs
1814 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1815 C9H20 Nonane 1A1C2v
1816 C(CN)4 tetracyanomethane 1A1Td
1817 C5H4N4 purine 1ACs
1818 C8H7N Indole 1A'Cs
1819 C3H3N3O3 cyanuric acid 1A1'D3h
1820 C6H5COOH benzoic acid 1A'Cs
1821 CH3COC6H5 acetophenone 1AC1
1822 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1823 C3F6 hexafluoropropene   
1824 C6H3F3 Benzene trifluoride 123 1A1C2v
1825 C8H18O 1-Octanol   
1826 C10H8 Azulene 1A1C2v
1827 C10H8 naphthalene 1AgD2h
1828 C10H10 bullvalene   
1829 C6N4 Tetracyanoethylene 1AGD2h
1830 C10H22 Decane 1AGC2h
1831 C4F6 perfluorobutadiene 1AgC2h
1832 C4F6 perfluorobutadiene 1AC2
1833 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1834 C12H8 biphenylene 1AgD2h
1835 C12H10 Heptalene 1AC2
1836 C6F6 hexafluorobenzene 1A1GD6h
1837 S2F10 disulphur decafluoride   
1838 C14H14 Bibenzyl 1AC2
1839 C12H10N2 azobenzene 1AGC2h
1840 C6H5COC6H5 benzophenone 1AC2
1841 C16H10 Pyrene 1AgD2h
1842 C19H16 Triphenylmethane 1AC3
1843 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 H+ Hydrogen atom cation h+  
5 D2 Deuterium diatomic d2  
6 HD Deuterium hydride hd  
7 HeH Helium hydride heh  
8 Zn- Zinc atom anion zn-  
9 Zn+ Zinc atom cation zn+  
10 AlH aluminum monohydride alh  
11 BH2 boron dihydride bh2  
12 AlH2 aluminum dihydride alh2  
13 Ti- Titanium atom anion ti-  
14 Ti+ Titanium atom cation ti+  
15 SiH2 silicon dihydride sih2  
16 SiH4+ Silane cation sih4+  
17 NH Imidogen nh  
18 ND2 Amidogen-d2 nd2  
19 PH2 Phosphino radical ph2  
20 ND3 Ammonia-d3 nd3  
21 Cr Chromium atom cr  
22 DO Hydroxyl-d od  
23 DS Mercapto-d ds  
24 D2O Deuterium oxide d2o  
25 D2S Hydrogen sulfide-d2 d2s  
26 Mn Manganese atom mn  
27 DCl Hydrochloric acid-d dcl  
28 HI+ Hydrogen iodide cation hi+  
29 H2I+ Iodonium h2i+  
30 Fe Iron atom fe  
31 NeH neon hydrogen neh  
32 Co Cobalt atom cobalt  
33 Ni Nickel atom ni  
34 Li2+ lithium diatomic cation li2+  
35 Cu2 Copper diatomic cu2  
36 Al2 Aluminum diatomic al2  
37 BC+ boron monocarbide cation bc+  
38 CH3SiH3 methyl silane ch3sih3  
39 CP Carbon monophosphide cp  
40 SiN Silicon nitride sin  
41 TiN Titanium mononitride tin  
42 SbN Antimony nitride sbn  
43 HNC hydrogen isocyanide hnc  
44 HCP Phosphaethyne hcp  
45 HPO Hydrogen phosphorus oxide hpo  
46 P2H4 Diphosphine p2h4  
47 CH3PH2 Methyl phosphine ch3ph2  
48 BeS beryllium sulfide bes  
49 MgO magnesium oxide mgo  
50 MgS magnesium sulfide mgs  
51 AlO Aluminum monoxide alo  
52 BS boron sulfide bs  
53 AlS Aluminum sulfide als  
54 NaOH sodium hydroxide naoh  
55 MgOH magnesium hydroxide mgoh  
56 CH3O Methoxy radical ch3o  
57 CH3S thiomethoxy ch3s  
58 CH3SeH Methane selenol ch3seh  
59 H2ONH3 Water Ammonia Dimer h2onh3  
60 KI Potassium Iodide ki  
61 BeF Beryllium monofluoride bef  
62 BeCl beryllium monochloride becl  
63 MgF Magnesium monofluoride mgf  
64 MgCl magnesium monochloride mgcl  
65 ZnF- Zinc monofluoride anion znf-  
66 ZnF+ Zinc monofluoride cation znf+  
67 BCl boron monochloride bcl  
68 CCl carbon monochloride ccl  
69 NF nitrogen fluoride nf  
70 PF phosphorus monofluoride pf  
71 PCl phosphorus chloride pcl  
72 SbF Antimony monofluoride sbf  
73 SbCl Antimony monochloride sbcl  
74 DOCl Hypochlorous acid-d docl  
75 FHF Hydrogen difluoride fhf  
76 H2F2 Hydrogen fluoride dimer h2f2  
77 CH3Cl+ Methyl chloride cation ch3cl+  
78 C3H3 Propargyl radical propargyl  
79 C3H3- Propargyl anion c3h3-  
80 C3H3+ cyclopropenyl cation cpr+  
81 CuCN Copper cyanide cucn  
82 HCNN diazomethyl radical hcnn  
83 C2H5N Aziridine c2h5n  
84 NH2BHNH2 diaminoborane nh2bhnh2  
85 CH3NHCH3 Dimethylamine ch3nhch3  
86 NH2CH2NH3+ diaminoethane, protonated pdam  
87 BO2 Boron dioxide bo2  
88 SiO2 silicon dioxide sio2  
89 O3+ Ozone cation o3+  
90 CS2H+ Carbon disulfide, protonated cs2h+  
91 HNCO Isocyanic acid hnco  
92 HNNO nitrosoazane hnno  
93 HNO2 Nitrous acid hno2  
94 HNO2+ nitrous acid cation hno2+  
95 CH3CO- Acetyl anion ch3co-  
96 NH3CHO+ Formamide, N-Protonated nh3cho+  
97 CH3OOH Methyl peroxide ch3ooh  
98 H2OH2CO water formaldehyde dimer h2oh2co  
99 CH3CH2OH Ethanol etoh  
100 CH3OCH3 Dimethyl ether meome  
101 CH3OHH2O methanol water dimer ch3ohh2o  
102 H2OCH3OH water methanol dimer h2och3oh  
103 ClCN chlorocyanogen clcn  
104 MgCl2 Magnesium dichloride mgcl2  
105 ZnCl2 Zinc dichloride zncl2  
106 CaF2 Calcium difluoride caf2  
107 SiCl2 Dichlorosilylene sicl2  
108 FOO Dioxygen monofluoride radical foo  
109 ClOO chloroperoxy radical cloo  
110 ClS2 Sulfur chloride cls2  
111 NF2 Difluoroamino radical nf2  
112 F2O Difluorine monoxide f2o  
113 Cl2O Dichlorine monoxide cl2o  
114 BHF2 Difluoroborane bhf2  
115 BHCl2 Borane, dichloro- bhcl2  
116 CH2BrI bromoiodomethane ch2bri  
117 CH2CHF+ fluoroethene cation ch2chf+  
118 C2H3Cl Ethene, chloro- ch2chcl  
119 CH3CH2Cl Ethyl chloride c2h5cl  
120 CH3SiFH2 fluoromethylsilane ch3sifh2  
121 C2H3CCH 1-Buten-3-yne c2h3cch  
122 H2CCCCH2 Butatriene h2cccch2  
123 C4H6 Cyclobutene c822355  
124 C4H6 Methylenecyclopropane c6142730  
125 CH2CCHCH3 1,2-Butadiene butad12  
126 CH3CCCH3 2-Butyne c503173  
127 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
128 CH3CHCHCH3 2-Butene, (E)- bute2e  
129 CH3CHCHCH3 2-Butene, (Z)- bute2z  
130 B(CH3)3 trimethylborane bme3  
131 C(CH3)3 Tert-butyl radical tbutyl  
132 CH2CH(CH3)2 Isobutyl radical isobutyl  
133 CH3CHCH2CH3 2-Butyl radical butyl2  
134 CH3CH(CH3)CH3 Isobutane isobutane  
135 SiH(CH3)3 trimethylsilane trimsi  
136 P4 Phosphorus tetramer p4  
137 C3H3N acrylonitrile ch2chcn  
138 C3H7N Cyclopropylamine cpram  
139 C3H7N Azetidine azet  
140 CH3CH(NH2)CH3 2-Propanamine pram2  
141 N(CH3)3 Trimethylamine trimeam  
142 Li2O2 dilithium dioxide li2o2  
143 B2O2 Diboron dioxide b2o2  
144 CO3 Carbon trioxide co3  
145 C2H2CO cyclopropenone c2h2co  
146 HCCCHO 2-propynal hcccho  
147 C2H2O2+ Ethanedial cation c2h2o2+  
148 H2CS3 thiocarbonic acid h2cs3  
149 C2H3NO Nitrosoethylene c2h3no  
150 C3H4O 2-Propyn-1-ol c107197  
151 C3H4O Cyclopropanone cpone  
152 C3H4O Methylketene c6004440  
153 NH2CONH2+ Urea cation urea+  
154 NH2CSNH2 Thiourea thiourea  
155 CH3COOH Acetic acid ch3cooh  
156 CH3OCHO methyl formate ch3ocho  
157 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
158 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
159 HCOOHH2O Formic acid water dimer hcoohh2o  
160 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
161 CH3CONH2 Acetamide acetamide  
162 C3H6O Propylene oxide prox  
163 CH3COCH3 Acetone acetone  
164 C3H6S Thietane thietane  
165 C3H6S Thiirane, methyl- methiirane  
166 C2H6O2 1,2-Ethanediol ethdiol  
167 CH3SOCH3 Dimethyl sulfoxide dmso  
168 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
169 CH3COHCH3+ acetone, protonated acetoneh+  
170 CH3CHOHCH3 Isopropyl alcohol isoproh  
171 C3H7SH 1-Propanethiol prsh  
172 CH3CHSHCH3 2-Propanethiol isoprsh  
173 CH3SCH2CH3 Ethane, (methylthio)- etsme  
174 H2OCH3OCH3 water dimethylether dimer h2och3och3  
175 Na2F2 Sodium Fluoride Dimer na2f2  
176 Na2Cl2 Disodium dichloride na2cl2  
177 C2Cl2 dichloroacetylene c2cl2  
178 ClNO2 Nitryl chloride clno2  
179 N2F2 (Z)-Difluorodiazene n2f2_z  
180 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
181 CCl2O Phosgene cl2co  
182 AlF2Cl Aluminum chloride difluoride alclf2  
183 AlFCl2 Aluminum dichloride fluoride alcl2f  
184 AlCl3 Aluminum trichloride alcl3  
185 AlBr3 Aluminum Bromide albr3  
186 ClO3 Chlorine trioxide clo3  
187 BrO3- Bromate anion bro3-  
188 CF3 Trifluoromethyl radical cf3  
189 CCl3 Trichloromethyl radical ccl3  
190 PF3 Phosphorus trifluoride pf3  
191 PCl3 Phosphorus trichloride pcl3  
192 AsBr3 Arsenic tribromide asbr3  
193 ClSSCl Disulfur dichloride s2cl2  
194 CHCl3 Chloroform chcl3  
195 SiHCl3 Trichlorosilane sihcl3  
196 CHCl2I dichloroiodomethane chcl2i  
197 CHI3 Iodoform chi3  
198 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
199 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
200 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
201 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
202 C2H2Br2 1,1-dibromoethene c2h2br2  
203 CH2FCHO Fluoroacetaldehyde ch2fcho  
204 CH3COF Acetyl fluoride ch3cof  
205 CH3COCl Acetyl Chloride ch3cocl  
206 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
207 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
208 CH2CFCH3 2-fluoropropene 2fpro  
209 C3H9O+ trimethyl oxonium cation c3h9o+  
210 C5H6 1,3-Cyclopentadiene c542927  
211 C5H6 1-Buten-3-yne, 2-methyl- c78808  
212 C5H6 3-Penten-1-yne, (E)- c2004695  
213 C5H6 3-Penten-1-yne, (Z)- c1574409  
214 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
215 C5H6 Cyclopropylacetylene c6746947  
216 C5H7 1,3-pentadienyl radical pdyl  
217 C5H8 1,2-Butadiene, 3-methyl- c598254  
218 C5H8 1,2-Pentadiene c591957  
219 C5H8 1,3-Butadiene, 2-methyl- c78795  
220 C5H8 1,3-Pentadiene, (E)- c2004708  
221 C5H8 2,3-Pentadiene c591968  
222 C5H8 Cyclopentene c142290  
223 CH3CCCH2CH3 2-Pentyne 2pentyne  
224 C5H10 1-Butene, 2-methyl- c563462  
225 C5H10 2-Pentene, (E)- c646048  
226 C5H10 2-Pentene, (Z)- c627203  
227 C5H10 Cyclopentane c287923  
228 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
229 C5H11 2-Methylbut-2-yl radical c4348350  
230 C5H12 Butane, 2-methyl- buta2  
231 C5H12 Pentane pentane  
232 C5H12 Propane, 2,2-dimethyl- neopentane  
233 C2H3N3 1H-1,2,4-Triazole c288880  
234 C3H4N2 1H-Pyrazole 1hpyraz  
235 C4H5N (E)-2-Butenenitrile c627269  
236 C4H5N (Z)-2-Butenenitrile c1190767  
237 C4H5N 2H-pyrrole pyrrole2  
238 C4H5N 3H-pyrrole pyrrole3  
239 C4H5N Cyclopropanecarbonitrile c5500210  
240 CH2CHCH2CN Allylcyanide ch2chch2cn  
241 C3H6N2 3-Aminopropionitrile c151188  
242 C5H8 Spiropentane c157404  
243 C4H9N Cyclobutylamine cbam  
244 C4H9N Pyrrolidine pyrrolidine  
245 C3H10N2 1,2-Diaminopropane diampr12  
246 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
247 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
248 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
249 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
250 H2SO4 Sulfuric acid h2so4  
251 CH3C(O)OO acetyl peroxy radical ch3coo2  
252 CH3NO3 Methyl nitrate ch3no3  
253 C4H4O Furan furan  
254 C4H4O+ Furan cation furan+  
255 C4H4S Thiophene furans  
256 C3H4O2 β–Propiolactone beta  
257 C3H4O2 2-Propenoic acid propenoic2  
258 CH2CHCONH2 Acrylamide c79061  
259 CH5N3S Hydrazinecarbothioamide c79196  
260 H2NCH2COOH Glycine glycine  
261 C4H6O Cyclobutanone cbutone  
262 C4H6O Furan, 2,3-dihydro- furan23h  
263 CHOCHCHCH3 2-Butenal butenal2  
264 C4H6S Thiophene, 2,3-dihydro- thiop23h  
265 C2H6N2O Urea, methyl- c598505  
266 C3H6O2 1,3-Dioxolane dioxolane  
267 C3H7NO Propanamide propanam  
268 C2H3OC2H5 Ethene, ethoxy- c109922  
269 C4H8O Furan, tetrahydro- thf  
270 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
271 CH3COCH2CH3 2-Butanone buta2one  
272 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
273 CHOCH2CH2CH3 Butanal butanal  
274 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
275 C3H8O2 Methane, dimethoxy- c109875  
276 C3H8O2 Propylene glycol c57556  
277 C3H8S2 1,3-Propanedithiol c109808  
278 C4H10O 1-Propanol, 2-methyl- c78831  
279 C4H10O 2-Butanol, (.+/-.)- butanol2  
280 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
281 C4H10O Ethoxy ethane etoet  
282 C4H10O Propane, 2-methoxy- c598538  
283 C4H10O+ 1-Butanol cation butanol1+  
284 C2H5SC2H5 Diethyl sulfide etset  
285 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
286 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
287 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
288 FNO3 Fluorine nitrate fno3  
289 ClFO3 Perchloryl fluoride clfo3  
290 SO2Cl2 Sulfuryl chloride so2cl2  
291 F3NO Nitrogen trifluoride oxide f3no  
292 F3PO Phosphoryl fluoride pf3o  
293 Cl3PO Phosphoryl chloride pcl3o  
294 CF4 Carbon tetrafluoride cf4  
295 SiF4 Silicon tetrafluoride sif4  
296 CFCl3 Trichloromonofluoromethane cfcl3  
297 GeF4 Germanium tetrafluoride gef4  
298 CCl4 Carbon tetrachloride ccl4  
299 CCl4+ Carbon tetrachloride cation ccl4+  
300 SiCl4 Silane, tetrachloro- sicl4  
301 CF3I trifluoroiodomethane cf3i  
302 CBr3I tribromoiododmethane cbr3i  
303 CHClCCl2 Trichloroethylene chclccl2  
304 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
305 HSO3F Fluorosulfonic acid hso3f  
306 CHClCCHCl 1,3-dichloroallene chclcchcl  
307 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
308 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
309 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
310 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
311 NH3BCl3 Amminetrichloroboron nh3bcl3  
312 C3H5ClO Oxirane, (chloromethyl)- c106898  
313 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
314 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
315 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
316 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
317 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
318 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
319 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
320 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
321 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
322 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
323 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
324 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
325 C4H9F 1-fluorobutane butaf1  
326 CH3CHFCH2CH3 2-fluorobutane butaf2  
327 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
328 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
329 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
330 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
331 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
332 C6H6 2,4-Hexadiyne hexadiyne  
333 C6H6 3,4-Dimethylenecyclobutene cb34m  
334 C6H6 Benzene benzene  
335 C6H6+ Benzene cation c6h6+  
336 C6H8 (E)-hexa-1,3,5-triene c821078  
337 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
338 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
339 C6H8 1,3-Cyclohexadiene cyhexadiene13  
340 C6H8 1,4-Cyclohexadiene cyhexadiene14  
341 C6H8 3-Methylenecyclopentene c930267  
342 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
343 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
344 C6H10 1,3-Hexadiene, (E)- hexdi13e  
345 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
346 C6H10 1,4-Hexadiene, (E)- hexdi14t  
347 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
348 C6H10 1-Butyne, 3,3-dimethyl- c917920  
349 C6H10 1-Hexyne hexyne1  
350 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
351 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
352 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
353 C6H10 2-Hexyne c764352  
354 C6H10 Cyclopentene, 1-methyl- c693890  
355 C6H10 Cyclopentene, 3-methyl- c1120623  
356 C6H10 Cyclopentene, 4-methyl- c1759815  
357 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
358 C6H12 (E)-3-methylpent-2-ene c616126  
359 C6H12 (Z)-3-methylpent-2-ene c922623  
360 C6H12 2,3-dimethyl-but-2-ene tmeet  
361 C6H12 3-methylenepentane c760214  
362 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
363 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
364 C6H12 Cyclopentane, methyl- c96377  
365 C6H12 Ethylcyclobutane c4806615  
366 C6H14 Butane, 2,2-dimethyl- buta22  
367 C6H14 Hexane hexane  
368 C6H14 Pentane, 2-methyl- penta2  
369 C6H14 Pentane, 3-methyl- penta3  
370 C4N2 2-Butynedinitrile c4n2  
371 C3H3N3 1,3,5-Triazine triazine135  
372 CH3N5 5-Aminotetrazole c4418615  
373 C4H4N2 1,3-Diazine diazine13  
374 C4H4N2 Pyridazine pyridazine  
375 C4H4N2 Succinonitrile c110612  
376 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
377 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
378 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
379 C5H5N E-2,4-pentadienenitrile bdcn  
380 C5H5N Pyridine pyridine  
381 C4H6N2 1H-Imidazole, 2-methyl- c693981  
382 C5H7N (E)-2-Pentenenitrile c26294984  
383 C5H7N (E)-3-Pentenenitrile c16529661  
384 C5H7N (Z)-2-Pentenenitrile c25899507  
385 C5H7N 1H-Pyrrole, 1-methyl- c96548  
386 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
387 C5H9N Butanenitrile, 2-methyl- c18936179  
388 C5H9N Pentanenitrile c110598  
389 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
390 C5H11N Cyclopentanamine cypentam  
391 C4H12N2 1,2-Butanediamine c4426486  
392 C4H12N2 2-Methyl-1,2-propanediamine c811938  
393 Li2CO3 Lithium Carbonate li2co3  
394 C2O4-- oxalate anion c2o4  
395 C4H4O2 2(5H)-Furanone furanone  
396 C4H4O2 2-Oxetanone, 4-methylene- c674828  
397 C2H4N2O2 Oxalamide oxalamide  
398 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
399 C3H4S3 1,3-Dithiolane-2-thione c822388  
400 C2H4O4 Formic acid dimer fadimer  
401 C4H5NO 3-Methylisoxazole isox3m  
402 C4H5NO Isoxazole, 5-methyl- c5765446  
403 C4H5NS 4-Methylthiazole c693958  
404 C5H6S Thiophene, 2-methyl- c554143  
405 C5H6S Thiophene, 3-methyl- c616444  
406 C4H6O2 2-Propenoic acid, methyl ester c96333  
407 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
408 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
409 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
410 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
411 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
412 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
413 CH6N4S Carbonothioic dihydrazide thiacarb  
414 C2H6N2O2 (E)-Azodioxymethane c37765154  
415 C2H6N2O2 Dimethylnitroamine c4164287  
416 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
417 C2H6O3S Sulfurous acid, dimethyl ester c616422  
418 C4H7NO Methacrylamide c79390  
419 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
420 HCONH2CN2H4 formamide aminomethanimine dimer d13  
421 CH3CH(CH3)ONO Isopropyl nitrite c541424  
422 NH2COOC2H5 Urethane urethane  
423 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
424 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
425 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
426 NH2CONHC2H5 Urea, ethyl- c625525  
427 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
428 C4H8O2 1,4-Dioxane dioxan14  
429 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
430 C4H8OS s-Ethyl thioacetate c625605  
431 C3H8O3 1,2,3-Propanetriol glycerin  
432 C3H8O2S (Methylsulfonyl)ethane c594434  
433 C4H9NO Butanamide c541355  
434 C4H9NO Propanamide, 2-methyl- c563837  
435 C5H10O 2-Butanone, 3-methyl- c563804  
436 C5H10O 2H-Pyran, tetrahydro- c142687  
437 C5H10O 2-Pentanone mpk  
438 C5H10O Cyclopentanol c96413  
439 C5H10O Oxetane, 3,3-dimethyl- c6921353  
440 C5H10S 3-Ethylthio-1-propene c5296628  
441 C5H10S Cyclopentanethiol c1679078  
442 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
443 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
444 C4H10O2 1,1-Dimethoxyethane c534156  
445 C4H10O2 1,3-Butanediol budiol13  
446 C4H10O2 1,4-Butanediol budiol14  
447 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
448 C4H10OS Diethyl sulfoxide c70291  
449 C4H10S2 1,4-Butanedithiol budisl14  
450 C4H11NO Diethylhydroxylamine c3710847  
451 C5H12O 1-Butanol, 2-methyl- c137326  
452 C5H12O 1-Butanol, 3-methyl- c123513  
453 C5H12O 1-Pentanol pentanol1  
454 C5H12O 2-Butanol, 3-methyl- c598754  
455 C5H12O 2-Pentanol peol2  
456 C5H12O Butane, 1-methoxy- meobu  
457 C5H12O Propane, 1-ethoxy- proet  
458 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
459 C5H12S 1-Butanethiol, 2-methyl- c1878188  
460 C5H12S 1-Butanethiol, 3-methyl- c541311  
461 C5H12S 1-Pentanethiol c110667  
462 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
463 C5H12S 2-Butanethiol, 2-methyl- c1679090  
464 C5H12S 2-Butanethiol, 3-methyl- c2084186  
465 C5H12S Butane, 1-(methylthio)- c628295  
466 C5H12S Ethyl propyl sulfide c4110503  
467 C5H12S Propane, 2-(ethylthio)- c5145993  
468 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
469 CF3CN Acetonitrile, trifluoro- cf3cn  
470 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
471 B2F4 Diboron tetrafluoride b2f4  
472 C2F4 Tetrafluoroethylene c2f4  
473 C2F4+ Tetrafluoroethylene cation c2f4+  
474 C2FCl3 fluorotrichloroethene c2fcl3  
475 C2Cl4 Tetrachloroethylene c2cl4  
476 PF5 Phosphorus pentafluoride pf5  
477 PCl5 Phosphorus pentachloride pcl5  
478 SbCl5 Antimony pentachloride sbcl5  
479 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
480 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
481 C4H8Cl2 1,4-Dichlorobutane c110565  
482 C4H8Cl2 Butane, 1,2-dichloro- c616217  
483 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
484 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
485 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
486 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
487 C5H11Cl Pentane, 1-chloro- pencl1  
488 C7H8 cycloheptatriene cht  
489 C7H8 Quadricyclane qucy  
490 C7H16 3-methylhexane hex3m  
491 C7H16 heptane heptane  
492 C6H7N 2-Methylpyridine mp  
493 C6H5NH2 aniline aniline  
494 N2O5 Dinitrogen pentoxide n2o5  
495 C4H2O3 Maleic Anhydride malan  
496 C6H5O phenoxy radical phenoxy  
497 C5H5NO 2(1H)-Pyridinone c72762006  
498 C5H5NO 2(3H)-Pyridinone c9000048  
499 C5H5NO 2(5H)-Pyridinone c9000037  
500 C5H5NO 2-Pyridinol c109104  
501 C5H5NO 3(2H)-Pyridinone c9000004  
502 C5H5NO 3(4H)-Pyridinone c9000026  
503 C5H5NO 3(6H)-Pyridinone c9000015  
504 C5H5NO 3-Pyridinol c109002  
505 C5H5NO 4(1H)-Pryidinone c9000060  
506 C5H5NO 4(3H)-Pryidinone c9000059  
507 C5H5NO 4-Pyridinol c626642  
508 C6H5OH phenol phenol  
509 C6H6O 2,4-Cyclohexadienone c24599573  
510 C6H5SH Benzenethiol phsh  
511 C4H8O2S Sulfolane sulfolane  
512 CH(C2H3)3 trivinyl methane tvm  
513 C6H12O hexanal c6h12o  
514 CF3COCl trifluoroacetyl chloride cf3cocl  
515 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
516 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
517 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
518 CCl3CHCl2 pentachloroethane ccl3chcl2  
519 C6H5CHCH2 Styrene styrene  
520 C8H8 cubane cubane  
521 C6H5CH2CH3 Ethylbenzene etbz  
522 CH3C6H4CH3 meta-xylene mxylene  
523 CH3C6H4CH3 paraxylene pxylene  
524 C8H16 cyclooctane cyclooct  
525 C8H18 Octane c8h18  
526 C4O4-- squarate dianion c4o4--  
527 C4H4N2O2 Uracil uracil  
528 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
529 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
530 C2F6 hexafluoroethane c2f6  
531 IF7 Iodine heptafluoride if7  
532 C6H4F2 metadifluorobenzene mdfb  
533 C9H12 n-propyl benzene prbz  
534 C6H5NO2 Nitrobenzene c6h5no2  
535 C10H16 adamantane adamantane  
536 C6N4- tetracyanoethylene anion tcne-  
537 C3F8 perfluoropropane c3f8  
538 Fe(CO)5 Iron pentacarbonyl ipc  
539 Fe(C5H5)2 ferrocene fecp2  
540 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
541 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
542 C12H8 Acenaphthylene acenaph  
543 C12H10 biphenyl biphenyl  
544 C6H12O6 Inositol inositol  
545 C13H10 Fluorene fluorene  
546 C14H10 Anthracene anth  
547 C14H10 Phenanthrene phenanthrene  
548 C18H12 Tetracene tetracene  
549 C60 Buckminsterfullerene c60