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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 MP2=FULL /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 1A1C2v
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 DF Hydrofluoric acid-d 1ΣC∞v
262 HF Hydrogen fluoride 1ΣC∞v
263 HF- hydrogen fluoride anion 2ΣC∞v
264 HF+ hydrogen fluoride cation 2ΠC∞v
265 HCl Hydrogen chloride 1ΣC∞v
266 HCl- hydrogen chloride anion 2ΣC∞v
267 HCl+ hydrogen chloride cation 2ΠC∞v
268 HBr hydrogen bromide 1ΣC∞v
269 HBr- hydrogen bromide anion 2ΣC∞v
270 HBr+ hydrogen bromide cation 2ΠC∞v
271 HI Hydrogen iodide 1ΣC∞v
272 H2F+ dihydrogen fluoride cation 1A1C2v
273 H2Cl+ dihydrogen monochloride cation 1A1C2v
274 H2Br+ protonated hydrogen bromide 2A1C2v
275 Ne Neon atom 1SKh
276 Ne Neon atom   
277 Ne- Neon atom anion 2SKh
278 Ne+ Neon atom cation 2PKh
279 Ar Argon atom 1SKh
280 Ar- Argon atom anion 2SKh
281 Ar+ Argon atom cation 2PKh
282 Kr Krypton atom 1SKh
283 Kr+ Krypton cation 2PKh
284 Xe Xenon atom 1SKh
285 HeLi+ Helium Lithium cation   
286 NeH neon hydrogen 2ΣC∞v
287 NeH+ neon hydrogen cation 1ΣC∞v
288 ArH+ Argon hydride cation 1ΣC∞v
289 KrH+ Protonated Krypton 1ΣC∞v
290 XeH+ Xenon, protonated 1ΣC∞v
291 H2Ar H2 Ar dimer 1ΣC∞v
292 Li2 Lithium diatomic 1ΣgD∞v
293 Li2- lithium diatomic anion 2ΣuD∞h
294 Li2+ lithium diatomic cation 2ΣgD∞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 3ΣgD∞h
329 Al2 Aluminum diatomic 1ΣgD∞h
330 Al2- aluminum diatomic anion 4ΣgD∞h
331 Al2+ aluminum diatomic cation 2ΣgD∞h
332 BGa Boron Gallium 3ΣC∞v
333 AlGa Aluminum Gallium 3ΣC∞v
334 AlGa Aluminum Gallium 1ΣC∞v
335 Ga2 Gallium diatomic 3Piu 
336 HBBH Diborane(2) 3ΣGD∞h
337 LiBH4 Lithium borohydride 1A1C3v
338 B2H4 Diborane(4) D2d 1A1D2d
339 HBHHBH Diborane(4) C2V 1A1C2v
340 B2H6 Diborane 1AgD2h
341 B2H6+ Diborane cation   
342 Al2H6 dialane 1AGD2h
343 Ga2H6 digallane 1AGD2h
344 LiC Lithium Carbide 4ΣC∞v
345 BeC Beryllium Carbide 3Σ-C∞v
346 BeC Beryllium Carbide   
347 CaC Calcium monocarbide   
348 BC boron monocarbide 4Σ-C∞v
349 BC boron monocarbide 2ΠC∞v
350 BC- boron monocarbide anion 3ΠuC∞v
351 BC- boron monocarbide anion 1Σg+C∞v
352 BC+ boron monocarbide cation 3ΣC∞v
353 BC+ boron monocarbide cation 1ΣC∞v
354 AlC Aluminum carbide 4ΣC∞v
355 BSi Boron silicide 4ΣC∞v
356 BSi Boron silicide 2ΣC∞v
357 C2 Carbon diatomic 1Σg+D∞h
358 C2 Carbon diatomic 3ΠuD∞h
359 C2- carbon diatomic anion 2ΣgD∞h
360 C2+ carbon diatomic cation 4ΣgD∞h
361 C2+ carbon diatomic cation 2ΠD∞h
362 SiC silicon monocarbide 3ΣC∞v
363 SiC silicon monocarbide 1ΣC∞v
364 SiC- silicon monocarbide anion 2ΣgC∞v
365 SiC+ silicon monocarbide cation 2ΠC∞v
366 Si2 Silicon diatomic 3ΣgD∞h
367 Si2 Silicon diatomic 1ΣgD∞h
368 Si2- silcon diatomic anion 2ΣgD∞h
369 Si2+ silcon diatomic cation 2ΠD∞h
370 GeC Germanium monocarbide 1ΣC∞v
371 GeC Germanium monocarbide   
372 SiGe Silicon Germanium   
373 Ge2 Germanium diatomic 3ΣgD∞h
374 C2H Ethynyl radical 2ΣC∞v
375 C2H- Ethynyl anion 1ΣC∞v
376 C2H+ Ethynyl cation 3ΠC∞v
377 C2H+ Ethynyl cation 1ΣC∞v
378 ZnCH2 Zinc methylene 3B1C2v
379 ZnCH2 Zinc methylene 1A1C2v
380 ZnCH2 Zinc methylene 1A'Cs
381 C2H2 Acetylene 1ΣgD∞h
382 C2H2+ acetylene cation 2ΠuD∞h
383 C2H2+ acetylene cation   
384 CCH2 vinylidene 1A1C2v
385 CCH2 vinylidene 3B2C2v
386 H2CC- vinylidene anion   
387 HCCH- acetylene anion   
388 HCCH- acetylene anion   
389 Si2H2 disilyne   
390 Si2H2 disilyne   
391 Si2H2 disilyne   
392 Si2H2 disilyne   
393 CH3Li methyl lithium 1A1C3v
394 CuCH3 monomethyl copper 1A1C3v
395 ZnCH3 Zinc monomethyl 2A1C3v
396 CH2BH methyleneborane 1A1C2v
397 C2H3 vinyl 2A'Cs
398 C2H3- vinyl anion 1A'Cs
399 C2H3+ vinyl cation 1A1C2V bridging H
400 C2H3+ vinyl cation 1A1C2V HCCH2
401 C2H4 Ethylene 1AgD2h
402 C2H4- Ethylene anion 2B2gD2h
403 C2H4- Ethylene anion 2AgC2h
404 C2H4+ Ethylene cation 2B3uD2h
405 C2H4+ Ethylene cation 2B3D2
406 CH3CH methylmethylene 3A"Cs
407 CH2SiH2 silaethylene 1A1C2v
408 Si2H4 Disilene   
409 Si2H4 Disilene   
410 Si2H4 Disilene   
411 CH3BH2 methylborane 1A'Cs
412 C2H5 Ethyl radical 2A'Cs
413 C2H5- Ethyl anion 1A'Cs
414 C2H5+ Ethyl cation 1A1C2v
415 C2H6 Ethane 1A1gD3d
416 C2H6 Ethane 1A1'D3h
417 C2H6+ ethane cation 2BgC2h
418 C2H6+ ethane cation 2AgCi
419 Si2H6 disilane 1EuD3d
420 GeH3CH3 methyl germane 1A1C3v
421 C2H7+ Ethane, protonated 1AC2
422 C2H7+ Ethane, protonated 1A1gD3d
423 LiN Lithium Nitride 3ΣC∞v
424 LiN Lithium Nitride 1ΣC∞v
425 LiN+ Lithium Nitride cation 4ΣC∞v
426 LiP Lithium monophosphide   
427 LiP Lithium monophosphide   
428 BeN Beryllium mononitride 4ΣC∞v
429 BeN Beryllium mononitride 2ΠC∞v
430 BeN- Beryllium mononitride anion 1ΣC∞v
431 BeN+ Beryllium mononitride cation 3ΣC∞v
432 BeN+ Beryllium mononitride cation 1ΣC∞v
433 MgN Magnesium Nitride   
434 MgN Magnesium Nitride   
435 BN- boron nitride anion 2ΣC∞v
436 AlN- aluminum mononitride anion 2ΣC∞v
437 AlN+ aluminum mononitride cation 2ΠC∞v
438 BP Boron monophosphide 3ΠC∞v
439 BP Boron monophosphide 1ΣC∞v
440 AlP Aluminum monophosphide 3ΣC∞v
441 AlP Aluminum monophosphide 3ΠC∞v
442 AlP Aluminum monophosphide 1ΣC∞v
443 GaN Gallium mononitride 3ΠC∞v
444 GaN Gallium mononitride 1ΣC∞v
445 GaP Gallium monophosphide 3ΣC∞v
446 GaP Gallium monophosphide 1ΣC∞v
447 GaAs Gallium arsenide 3Π 
448 GaAs Gallium arsenide 1Σ 
449 BN boron nitride 3ΠC∞v
450 BN boron nitride 1ΣC∞v
451 BN+ boron nitride cation 2ΠC∞v
452 AlN Aluminum nitride 3ΠiC∞v
453 AlN Aluminum nitride 1ΣC∞v
454 CN Cyano radical 2ΣC∞v
455 CN- cyanide anion 1ΣC∞v
456 CN+ Cyano cation 1ΣC∞v
457 CP- carbon monophosphide anion 1ΣC∞v
458 CP+ carbon monophosphide cation 3ΣC∞v
459 CP+ carbon monophosphide cation 1ΣC∞v
460 SiN- silicon mononitride anion 1ΣC∞v
461 SiN+ silicon mononitride cation 3ΠC∞v
462 SiP Silicon monophosphide 2ΠC∞v
463 SiP- Silicon monophosphide anion 1ΣC∞v
464 SiP+ Silicon monophosphide cation 3ΣC∞v
465 SiP+ Silicon monophosphide cation 1ΣC∞v
466 N2 Nitrogen diatomic 1ΣgD∞h
467 N2 Nitrogen diatomic   
468 N2- nitrogen diatomic anion 2ΠgD∞h
469 N2+ diatomic nitrogen cation 2ΣgD∞h
470 PN Phosphorus mononitride 1ΣC∞v
471 PN- phosphorus nitride anion 2ΠC∞v
472 PN+ phosphorus nitride cation 2ΠC∞v
473 P2 Phosphorus diatomic 1ΣgD∞h
474 P2- phosphorus diatomic anion 2ΠgD∞h
475 P2+ phosphorus diatomic cation 2ΠUD∞h
476 AsN Arsenic mononitride 1ΣC∞v
477 AsP Arsenic monophosphide 1ΣC∞v
478 As2 Arsenic diatomic 1ΣgD∞h
479 HNB hydrogen nitrogen boron 2ΣC∞v
480 HNC hydrogen isocyanide 1ΣC∞v
481 HCN Hydrogen cyanide 1ΣC∞v
482 HCN- Hydrogen cyanide anion 2A'Cs
483 HCN+ hydrogen cyanide cation 2ΠC∞v
484 HNC+ hydrogen isocyanide cation   
485 HCP+ Phosphaethyne cation   
486 NNH Dinitrogen monohydride 2A'Cs
487 NNH+ Dinitrogen monohydride cation 1ΣC∞v
488 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
489 LiNH2 lithium amide   
490 HBNH Boranimine 1ΣC∞v
491 CNH2 Aminomethylidyne radical 2B2C2v
492 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
493 H2CN Dihydrogen cyanide radical 2B2C2v
494 H2CN+ hydrocyanonium cation 1A1C2v
495 HCNH methyleneazane 2A'CS cis
496 HCNH methyleneazane 2A'CS trans
497 HCNH+ N-protonated HCN 1ΣC∞v
498 H2NN Isodiazene   
499 N2H2 (E)-diazene 1AgC2h
500 N2H2 (Z)-Diazene 1A1C2v
501 N2H2+ trans-diazene cation 2AGC2h
502 CH2NH Methanimine 1A'Cs
503 CH2NH+ Methanimine cation   
504 CHNH2 aminomethylene   
505 CHNH2+ Aminocarbene cation   
506 CH2PH Phosphaethene 1A'Cs
507 BH2NH2 Boranamine   
508 CH2NH2+ methyleneamine cation 1A1C2v
509 N2H4 Hydrazine 1AC2
510 N2H4+ hydrazine cation 2AGC2h
511 CH3NH2 methyl amine 1A'Cs
512 CH3NH2+ methyl amine cation 2A'Cs
513 SiH3NH2 Silane, amino   
514 N2H5+ protonated hydrazine 1A'Cs
515 BH3PH3 borane phosphine   
516 BH3NH3 borane ammonia 1A1C3v
517 CH3NH3 methyl ammonium radical 2A1C3v
518 CH3NH3+ protonated methylamine 1A1C3v
519 CH3PH3+ methyl phosphine, protonated 1A1C3v
520 NH3NH3 Ammonia Dimer 1AgC2h
521 NH3NH3 Ammonia Dimer 1A'Cs
522 N2H7+ ammonia ammonium dimer   
523 LiO lithium oxide 2ΣC∞v
524 LiO- lithium oxide anion 1ΣC∞v
525 LiO- lithium oxide anion 3ΣC∞v
526 LiO+ lithium oxide cation 3ΣC∞v
527 LiO+ lithium oxide cation 1ΣC∞v
528 LiS Lithium monosulfide 2ΠC∞v
529 LiS+ Lithium sulfide cation 3ΣC∞v
530 NaO sodium monoxide 2ΣC∞v
531 NaO- sodium oxide anion 1ΣC∞v
532 NaO+ sodium oxide cation 3ΣC∞v
533 KO Potassium monoxide 2ΣC∞v
534 KO+ Potassium monoxide cation 3ΣC∞v
535 NaS Sodium sulfide 2ΠC∞v
536 LiSe Lithium monoselenide   
537 BeO beryllium oxide 1ΣC∞v
538 BeO- Beryllium monoxide anion 2ΣC∞v
539 BeO+ Beryllium monoxide cation 2ΠC∞v
540 MgO- magnesium oxide anion 2ΣC∞v
541 MgO+ magnesium oxide cation 2ΠC∞v
542 CaO Calcium monoxide 1ΣC∞v
543 MgS- magnesium sulfide anion 2ΣC∞v
544 MgS+ magnesium sulfide cation 2ΠC∞v
545 CaS Calcium sulfide 1ΣC∞v
546 ZnO zinc monoxide 1ΣC∞v
547 ZnS Zinc sulfide 1Σ+C∞v
548 BeS- Beryllium monosulfide anion 2ΣC∞v
549 BeS+ Beryllium monosulfide cation 2ΠC∞v
550 BO boron monoxide 2ΣC∞v
551 BO- boron monoxide anion 1ΣC∞v
552 AlO- Aluminum monoxide anion 1ΣC∞v
553 AlO+ aluminum monoxide cation 1ΣC∞v
554 BS- boron monosulfide anion 1ΣC∞v
555 BS+ boron monosulfide cation 1ΣC∞v
556 AlS- aluminum monosulfide anion 1ΣC∞v
557 AlS+ aluminum monosulfide cation 1ΣC∞v
558 ScO Scandium monoxide 2ΣC∞v
559 GaO Gallium monoxide 2ΣC∞v
560 GaS Gallium monosulfide   
561 BO+ boron monoxide cation 1ΣC∞v
562 CO Carbon monoxide 1ΣC∞v
563 CO Carbon monoxide 3ΠC∞v
564 CO- carbon monoxide anion 2ΠC∞v
565 CO+ carbon monoxide cation 2ΣC∞v
566 CS carbon monosulfide 1ΣC∞v
567 CS- carbon monosulfide anion 2ΠC∞v
568 CS+ carbon monosulfide cation 2ΣC∞v
569 SiO Silicon monoxide 1ΣC∞v
570 SiO- silicon monoxide anion 2ΠC∞v
571 SiO+ silicon monoxide cation 2ΣC∞v
572 SiS silicon monosulfide 1ΣC∞v
573 SiS- silicon monosulfide anion 2ΠC∞v
574 SiS+ silicon monosulfide cation 2ΣC∞v
575 TiO Titanium monoxide 3ΔC∞v
576 CSe Carbon monoselenide 1ΣC∞v
577 CSe- Carbon monoselenide anion 2ΠC∞v
578 GeO Germanium monoxide 1ΣC∞v
579 GeO+ Germanium monoxide cation 2ΣC∞v
580 GeS Germanium monosulfide 1ΣC∞v
581 SiSe Silicon Monoselenide   
582 SiSe+ Silicon Monoselenide cation   
583 GeSe Germanium monoselenide   
584 NO Nitric oxide 2ΠC∞v
585 NO- nitric oxide anion 3ΣC∞v
586 NO- nitric oxide anion 1ΔC∞v
587 NO+ nitric oxide cation 1ΣC∞v
588 NS Mononitrogen monosulfide 2ΠC∞v
589 NS- nitrogen sulfide anion 3ΣC∞v
590 NS- nitrogen sulfide anion 1ΣC∞v
591 NS+ nitrogen sulfide cation 1ΣC∞v
592 PO Phosphorus monoxide 2ΠC∞v
593 PO- phosphorus monoxide anion 3ΣC∞v
594 PO+ phosphorus monoxide cation 1ΣC∞v
595 PS phosphorus sulfide 2ΣC∞v
596 PS- phosphorus monosulfide anion 3ΣC∞v
597 PS- phosphorus monosulfide anion 1ΣC∞v
598 PS+ phosphorus monosulfide cation 1ΣC∞v
599 VO Vanadium monoxide 4Σ- 
600 AsO Arsenic monoxide 2ΠC∞v
601 NSe Nitrogen monoselenide 2ΠC∞v
602 AsS Arsenic monosulfide 2ΠC∞v
603 PSe Phosphorus monoselenide 2ΠC∞v
604 AsSe Arsenic monoselenide 2ΠC∞v
605 O2 Oxygen diatomic 3ΣgD∞h
606 O2 Oxygen diatomic 1ΔgD∞h
607 O2- oxygen diatomic anion 2ΠD∞h
608 O2-- dioxygen dianion   
609 O2+ diatomic oxygen cation 2ΠgD∞h
610 SO Sulfur monoxide 3ΣC∞v
611 SO Sulfur monoxide 1ΣC∞v
612 SO- sulfur monoxide anion 2ΠC∞v
613 SO+ sulfur monoxide cation 2ΠC∞v
614 S2 Sulfur diatomic 3ΣgD∞h
615 S2 Sulfur diatomic 1ΣD∞h
616 S2- sulfur diatomic anion 2ΠD∞h
617 S2+ sulfur diatomic cation 2ΠD∞h
618 SeO Selenium monoxide 3ΣC∞v
619 SeO Selenium monoxide 1?C∞v
620 SeO- selenium monoxide anion 2ΠC∞v
621 SeO+ selenium monoxide cation 2ΠC∞v
622 SeS Selenium monosulfide 3ΣC∞v
623 SeS- selenium monosulfide anion 2ΠC∞v
624 SeS+ selenium monosulfide cation 2ΠC∞v
625 TeO Tellurium monoxide   
626 Se2 Selenium diatomic 3ΣgD∞h
627 Se2 Selenium diatomic 1Σg+D∞h
628 Se2- selenium diatomic anion 2ΠD∞h
629 Se2+ selenium diatomic cation 2ΠgD∞h
630 Te2 Tellurium diatomic   
631 LiOH lithium hydroxide 1ΣC∞v
632 KOH Potassium hydroxide 1ΣC∞v
633 BeOH beryllium monohydroxide 2A'Cs
634 BeOH beryllium monohydroxide 2ΣC∞v
635 CaOH Calcium monohydroxide 2Σ+C∞v
636 HBO Boron hydride oxide 1ΣC∞v
637 HBS hydrogen boron sulfide 1ΣC∞v
638 COH Hydroxymethylidyne   
639 COH+ Carbon Monoxide, protonated 1ΣC∞v
640 HCO Formyl radical 2A'Cs
641 HCO- formyl anion 1A'Cs
642 HCO+ Formyl cation 1ΣC∞v
643 HCS Thioformyl radical 2A'Cs
644 HCS- Thioformyl anion 1A'Cs
645 HCS+ Thioformyl cation 1ΣC∞v
646 HNO Nitrosyl hydride 1A'Cs
647 HNO- Nitrosyl hydride anion 2A"Cs
648 HNO+ Nitrosyl hydride cation 2A'Cs
649 NOH Hydroxyimidogen 3A"Cs
650 NOH+ O-protonated nitric oxide 2A'Cs
651 HNS Sulfur imide 1A'Cs
652 HNS- Sulfur imide anion 2ACs
653 HO2 Hydroperoxy radical 2A"Cs
654 HO2- Hydroperoxy anion 1A'Cs
655 HO2+ Hydroperoxy cation 3A"Cs
656 HO2+ Hydroperoxy cation 1A'Cs
657 HSO+ Sulfur Monoxide, S-protonated   
658 SOH Sulfur Hydroxide   
659 SOH+ Sulfur Monoxide, protonated   
660 HS2 Thiosulfeno radical 2A"Cs
661 H2CO Formaldehyde 1A1C2v
662 H2CO- formaldehyde anion 2A'Cs
663 H2CO- formaldehyde anion   
664 H2CO+ formaldehyde cation 2B2C2v
665 HOCH hydroxycarbene 1A'CS trans
666 HOCH hydroxycarbene 1A'CS cis
667 H2CS Thioformaldehyde 1A1C2v
668 H2CS- thioformaldehyde anion   
669 H2CS- thioformaldehyde anion   
670 H2CS+ thioformaldehyde cation 2B2C2v
671 H2CSe Selenoformaldehyde   
672 H2NO nitroxide 2B1C2v
673 H2NO nitroxide 2A'Cs
674 H2O2 Hydrogen peroxide 1AC2
675 H2O2 Hydrogen peroxide 1AgC2h
676 H2O2+ Hydrogen peroxide cation 2BgC2h
677 H2O2+ Hydrogen peroxide cation 2A1C2v
678 H2OO water oxide   
679 HOSH hydrogen thioperoxide   
680 H2S2 Disulfane 1AC2
681 H2S2+ hydrogen disulfide cation 2BgC2h
682 H2Se2 hydrogen diselenide   
683 CH2OH Hydroxymethyl radical 2AC1
684 CH2OH+ hydroxymethyl cation 1A'Cs
685 CH3O- methoxy anion 1A1C3v
686 CH3O+ Methoxy cation 3A1C3v
687 H2CSH+ Thioformaldehyde, protonated 1A'Cs
688 NH2OH hydroxylamine 1A'Cs
689 NH2OH+ Hydroxylamine cation   
690 NH3O Ammonia Oxide 1A1C3v
691 H2POH Phosphinous acid 1A1'CS trans
692 H2POH Phosphinous acid 1A1'CS cis
693 H3PO Phosphine oxide 1A1C3v
694 NH2SH Thiohydroxylamine   
695 NH2SH Thiohydroxylamine   
696 NH3S sulfidoazane   
697 H3O2+ hydrogen peroxide, protonated 1A'Cs
698 CH3OH Methyl alcohol 1A'Cs
699 CH3OH- Methyl alcohol anion 2A'Cs
700 CH3OH- Methyl alcohol anion 2A'CS eclipsed
701 CH3OH+ Methyl alcohol cation 2A"Cs
702 CH3OH+ Methyl alcohol cation 2AC1
703 CH3SH Methanethiol 1A'Cs
704 CH3SH+ Methanethiol cation 2A"Cs
705 SiH3OH silanol   
706 CH3SeH Methane selenol 1A'Cs
707 NH2OH2+ protonated hydroxylamine   
708 NH3OH+ N-protonated hydroxylamine   
709 H2OH2O water dimer 1A'Cs
710 CH3OH2+ Methanol, protonated 1A'Cs
711 CH3SH2+ protonated methylsulfide 1A'Cs
712 H5O2+ Dihydroxonium ion 1AC2
713 LiF lithium fluoride 1ΣC∞v
714 LiCl lithium chloride 1ΣC∞v
715 LiCl- lithium chloride anion 2ΣC∞v
716 LiCl+ lithium chloride cation 2ΠC∞v
717 NaF sodium fluoride 1ΣC∞v
718 NaF- sodium fluoride anion 2ΣC∞v
719 NaF+ sodium fluoride cation 2ΣC∞v
720 KF Potassium Fluoride 1ΣC∞v
721 NaCl Sodium Chloride 1ΣC∞v
722 NaCl- sodium chloride anion 2ΣC∞v
723 NaCl+ sodium chloride cation 2ΠC∞v
724 KCl Potassium Chloride 1ΣC∞v
725 CuF Copper monofluoride 1ΣC∞v
726 LiBr Lithium Bromide 1ΣC∞v
727 LiBr- lithium bromide anion 2ΣC∞v
728 LiBr+ lithium bromide cation 2ΠC∞v
729 CuCl Copper monochloride 1ΣC∞v
730 NaBr Sodium Bromide 1ΣC∞v
731 NaBr- sodium bromide anion 2ΣC∞v
732 NaBr+ sodium bromide cation 2ΠC∞v
733 KBr Potassium Bromide 1ΣC∞v
734 LiI Lithium Iodide   
735 NaI Sodium Iodide   
736 LiF- lithium fluoride anion 2ΣC∞v
737 LiF+ lithium fluoride cation 2ΠC∞v
738 BeF- Beryllium monofluoride anion 1ΣC∞v
739 BeF+ Beryllium monofluoride cation 1ΣC∞v
740 MgF- magnesium fluoride anion 1ΣC∞v
741 MgF+ magnesium fluoride cation 1ΣC∞v
742 CaF Calcium monofluoride 2ΣC∞v
743 MgCl- magnesium monochloride anion 1ΣC∞v
744 MgCl+ magnesium monochloride cation 1ΣC∞v
745 CaCl calcium monochloride 2ΣC∞v
746 TiCl Titanium Monochloride 4ΣC∞v
747 ZnF Zinc monofluoride 2ΣC∞v
748 ZnCl Zinc monochloride 2ΣC∞v
749 CaBr Calcium monobromide   
750 BeCl- beryllium monochloride anion 1ΣC∞v
751 BeCl+ beryllium monochloride cation 1ΣC∞v
752 BF Boron monofluoride 1ΣC∞v
753 BF- Boron monofluoride anion 2ΠC∞v
754 BF+ Boron monofluoride cation 2ΣC∞v
755 AlF Aluminum monofluoride 1Σ+C∞v
756 AlF- Aluminum monofluoride anion 2ΠC∞v
757 AlF+ Aluminum monofluoride cation 2ΣC∞v
758 BCl- boron monochloride anion 2ΠC∞v
759 BCl+ boron monochloride cation 2ΣC∞v
760 AlCl Aluminum monochloride 1ΣC∞v
761 AlCl- aluminum monochloride anion 2ΠC∞v
762 AlCl+ aluminum monochloride cation 2ΣC∞v
763 ScF Scandium monofluoride 1ΣC∞v
764 BBr Boron monobromide 1ΣC∞v
765 GaF Gallium monofluoride 1ΣC∞v
766 GaF+ Gallium monofluoride cation 2ΣC∞v
767 AlBr Aluminum monobromide   
768 GaCl Gallium monochloride 1ΣGC∞v
769 GaCl+ Gallium monochloride cation 2ΣC∞v
770 AlI Aluminum monoiodide   
771 GaBr Gallium monobromide   
772 CF Fluoromethylidyne 2ΠC∞v
773 CF- carbon monofluoride anion 3ΣC∞v
774 CF- carbon monofluoride anion 1ΣC∞v
775 CF+ carbon monofluoride cation 1ΣC∞v
776 CCl- carbon monochloride anion 3ΣC∞v
777 CCl+ carbon monochloride cation 1ΣC∞v
778 SiF silicon monofluoride 2ΠC∞v
779 SiF- silicon monofluoride anion 3ΣC∞v
780 SiF+ silicon monofluoride cation 1ΣC∞v
781 SiCl Clorosilylidyne 2ΠC∞v
782 SiCl- silicon monochloride anion 3ΣC∞v
783 SiCl+ silicon monochloride cation 1ΣC∞v
784 CBr Carbon monobromide 2ΠC∞v
785 GeF Germanium monofluoride 2ΠC∞v
786 GeF+ Germanium monofluoride cation 1ΣC∞v
787 GeCl Germanium monochloride 2ΠC∞v
788 GeCl+ Germanium monochloride cation   
789 SiBr Silicon monobromide 2ΠC∞v
790 SiBr+ Silicon monobromide cation   
791 NF nitrogen fluoride 1ΣC∞v
792 NF- nitrogen monofluorine anion 2ΠC∞v
793 NF+ nitrogen monofluoirde cation 2ΠC∞v
794 NCl nitrogen monochloride 3ΣC∞v
795 NCl nitrogen monochloride 1ΣC∞v
796 NCl- nitrogen monochloride anion 2ΠC∞v
797 NCl+ nitrogen monochloride cation 2ΠC∞v
798 PF phosphorus monofluoride 1ΔC∞v
799 PF- phosphorus monofluoride anion 2ΠC∞v
800 PF+ phosphorus monofluoride cation 2ΠC∞v
801 PCl phosphorus chloride 1ΣC∞v
802 PCl- phosphorus monochloride anion 2ΠC∞v
803 PCl+ phosphorus monochloride cation 2ΠC∞v
804 AsF Arsenic monofluoride 3ΣC∞v
805 AsF Arsenic monofluoride 1ΔC∞v
806 NBr nitrogen monobromide 3Σ-C∞v
807 AsCl Arsenic monochloride 3ΣC∞v
808 PBr Phosphorus monobromide   
809 FO Oxygen monofluoride 2ΠC∞v
810 FO- flourine oxide anion 1ΣC∞v
811 FO+ fluorine monoxide cation 3ΣC∞v
812 ClO Monochlorine monoxide 2ΠC∞v
813 ClO- chlorine monoxide anion 1ΣC∞v
814 ClO+ chlorine monoxide cation 3ΣC∞v
815 ClO+ chlorine monoxide cation 1ΣC∞v
816 SF Monosulfur monofluoride 2ΠC∞v
817 SF- sulfur monofluoride anion 1ΣC∞v
818 SF+ sulfur monofluoride cation 3ΣC∞v
819 SF+ sulfur monofluoride cation 1ΣC∞v
820 SCl sulfur monochloride 2ΠC∞v
821 SCl- sulfur monochloride anion 1ΣC∞v
822 SCl+ sulfur monochloride cation 3ΣgC∞v
823 SCl+ sulfur monochloride cation 1ΣC∞v
824 BrO Bromine monoxide 2ΠC∞v
825 BrO- Bromine monoxide anion 1ΣC∞v
826 BrO+ Bromine monoxide cation   
827 SeF Selenium monofluoride 2ΠC∞v
828 SBr Sulfur monobromide radical   
829 SBr+ Sulfur monobromide cation   
830 SeCl Selenium monochloride 2ΠC∞v
831 SeBr Selenium monobromide   
832 BrCl Bromine monochloride 1ΣC∞v
833 F2 Fluorine diatomic 1ΣgD∞h
834 F2- flourine diatomic anion 2ΣuD∞h
835 F2+ flourine diatomic cation 2ΠgD∞h
836 ClF Chlorine monofluoride 1Σ+C∞v
837 ClF- clorine monofluoride anion 2ΣC∞v
838 ClF+ clorine monofluoride cation 2ΠC∞v
839 Cl2 Chlorine diatomic 1ΣgD∞h
840 Cl2- chlorine diatomic anion 2ΣuD∞h
841 Cl2+ chlorine diatomic cation 2ΠgD∞h
842 BrF Bromine monofluoride 1ΣC∞v
843 BrF- bromine fluoride anion 2ΣC∞v
844 BrF+ bromine fluoride cation 2ΠC∞v
845 BrCl- bromine chloride anion 2ΣC∞v
846 BrCl+ bromine chloride cation 2ΠC∞v
847 IF Iodine monofluoride 1ΣC∞v
848 Br2 Bromine diatomic 1ΣgD∞h
849 Br2- bromine diatomic anion 2ΣuD∞h
850 Br2+ bromine diatomic cation 2ΠgD∞h
851 ICl Iodine monochloride 1ΣC∞v
852 IBr Iodine monobromide 1ΣC∞v
853 I2 Iodine diatomic 1ΣgD∞h
854 I2+ Iodine diatomic cation 2ΠgD∞v
855 HCF Fluoromethylene 1A'Cs
856 HCF Fluoromethylene 3A"Cs
857 HCCl Chloromethylene 1A'Cs
858 HCCl Chloromethylene 3A"Cs
859 HSiF fluorosilylene   
860 HSiCl Chlorosilylene   
861 HSiBr monobromosilylene   
862 CHBr bromomethylene 1A'Cs
863 CHBr bromomethylene 3A"Cs
864 HOF Hypofluorous acid 1A'Cs
865 HOCl hypochlorous acid 1A'Cs
866 HOCl+ hypochlorous acid cation   
867 HOBr Hypobromous acid 1A'Cs
868 HOBr+ Hypobromous acid cation 2A"Cs
869 HOI Hypoiodous acid   
870 F2H+ Fluorine, protonated 1A'Cs
871 FHF- Hydrogen difluoride anion 1ΣgD∞h
872 ClFH+ Chlorine fluoride, F-protonated   
873 FClH+ Chlorine fluoride, Cl-protonated   
874 Cl2H+ Chlorine, protonated 1A'Cs
875 CH2Br bromomethyl radical 2A'Cs
876 CH2Br bromomethyl radical   
877 CH2F fluoromethyl radical 2ACs
878 CH2F+ fluoromethyl cation   
879 CH2Cl+ chloromethyl cation   
880 CH2Cl chloromethyl radical 2A'Cs
881 CH2Cl chloromethyl radical 2B1C2v
882 NH2F monofluoroamine 1A'Cs
883 NH2Cl chloramine 1A'Cs
884 CH3F+ methyl fluoride cation   
885 CD3F methylfluoride-d3 1A1C3v
886 CH3F Methyl fluoride 1A1C3v
887 CD3Cl methyl chloride d3 1A1C3v
888 CH3Cl Methyl chloride 1A1C3v
889 CH3Cl+ Methyl chloride cation   
890 SiH3F monofluorosilane 1A1C3v
891 SiH3Cl chlorosilane 1A1C1
892 CH3Br methyl bromide 1A1C3v
893 GeH3F monofluorogermane   
894 GeH3Cl monochlorogermane   
895 SiH3Br bromosilane 1A1C3v
896 CH3I methyl iodide 1A1C3v
897 SiH3I Silyl Iodide   
898 NH3Cl+ protonated monochloroammonia   
899 CH3ClH+ methyl chloride, protonated   
900 NH4Cl Ammonium chloride   
901 LiNe+ Lithium Neon cation   
902 Ne2 Neon diatomic 1ΣgD∞h
903 Ne2+ Neon diatomic cation 2ΣuD∞h
904 Ar2 Argon diatomic 1SgD∞h
905 Ar2+ Argon diatomic cation 2ΣuD∞h
906 Li3 Lithium trimer 2B2C2v
907 Li3+ Lithium trimer cation 1A1'D3h
908 C3 carbon trimer 1ΣgD∞h
909 C3 carbon trimer 1A1C2v
910 C3+ carbon trimer cation 2ΣuD∞h
911 SiC2 Silicon dicarbide   
912 C3H3 cyclopropenyl radical 2A'Cs
913 C3H3- Propargyl anion 1A'Cs
914 C3H3+ cyclopropenyl cation 1A1D3h
915 C3H3+ Propargyl cation 1A1C2v
916 C3H4 cyclopropene 1A1C2v
917 CH2CCH2 allene 1A1D2d
918 CH3CCH propyne 1A'C3v
919 C3H5 Allyl radical 2A2C2v
920 C3H5 Allyl radical 2A"Cs
921 C3H5+ Allyl cation 1A1C2v
922 CH3CHCH 1-propenyl radical 2A'Cs
923 Zn(CH3)2 dimethyl zinc 1A1'D3h
924 C3H6 Cyclopropane 1A1'D3h
925 CH2CHCH3 Propene 1A'Cs
926 C3H7 n-Propyl radical 2A"C1
927 C3H7+ cyclopropane, protonated   
928 CH3CHCH3 Isopropyl radical 2AC2
929 CH3CHCH3+ Isopropyl cation 1AC2
930 C3H8 Propane 1A1C2v
931 SiH2(CH3)2 dimethylsilane 1A1C2v
932 Si3H8 trisilane   
933 LiCN lithium cyanide 1ΣC*V LiCN
934 LiCN lithium cyanide 1A'Cs
935 LiCN lithium cyanide 1ΣC*V LiNC
936 NaCN Sodium Cyanide 1ΣC∞v
937 NaCN Sodium Cyanide 1ACs
938 NaCN Sodium Cyanide 1ΣC∞v
939 KCN Potassium cyanide 1ΣC∞v
940 KCN Potassium cyanide 1ΣC∞v
941 KCN Potassium cyanide 1A'Cs
942 ZnCN Zinc monocyanide 2ΣC∞v
943 ZnNC Zinc isocyanide 2ΣC∞v
944 AlCN Aluminum monocyanide   
945 AlNC Aluminum isocyanide   
946 CN2 3H-Diazirin-3-ylidene 1A1C2v
947 CNN Diazocarbene   
948 NCN Cyanoimidogen 3ΣgD∞h
949 NCN Cyanoimidogen 1ΣgD∞h
950 N3 azide radical 2ΠgD∞h
951 N3- azide anion 1ΣGD∞h
952 N3+ azide cation 3ΣgD∞h
953 N3+ azide cation 3ΣC∞v
954 HCCN cyanomethylene 3A"Cs
955 HCCN cyanomethylene 3ΣC∞v
956 HCCN cyanomethylene   
957 HN3 hydrogen azide 1A'Cs
958 HN3+ Hydrazoic acid cation   
959 HNCNH diiminomethane 1AC2
960 CH2N2 diazirine 1A1C2v
961 CH2NN diazomethane 1A1C2v
962 NH2CN cyanamide 1A1C2v
963 HNNNH+ 1,2-Triazadienium   
964 NH2NN+ hydrazoic acid, protonated   
965 CH3CN Acetonitrile 1A1C3v
966 CH3CN- acetonitrile anion 2EC3v
967 CH3CN- acetonitrile anion 2A'Cs
968 CH3CN+ Acetonitrile cation 2EC3v
969 CH3CN+ Acetonitrile cation 2A"Cs
970 CH3NC methyl isocyanide 1A1C3v
971 CHNCH2 2H-Azirine   
972 CHNHCH 1H-Azirine   
973 H2CCNH Ethenimine   
974 H2CNCH methyleneaminomethylene   
975 HCCNH2 Ethynamine   
976 HCNCH2+ 2H-Azirine cation   
977 HNCNH2+ diiminomethane, protonated 1A'Cs
978 NCNH3+ Cyanamide, protonated 1A1C3v
979 NH2CNH+ cyanamide, cn protonated   
980 NH3CN+ cyanamide, amine protonated   
981 CH2CHNH vinylazine 2A"CS cis
982 CH2CHNH vinylazine 2A"CS trans
983 CH3CHN methylmethaniminyl radical 2A'Cs
984 NHCHNH2 aminomethanimine 1AC1
985 CH2CHNH2 aminoethene 1AC1
986 CH2NCH3 N-methylmethanimine 1A'Cs
987 CH3CHNH ethanimine 1A'CS NH up
988 CH3CHNH ethanimine 1A'CS NH down
989 C2H5NH+ Protonated Aziridine 1A1C2v
990 C2H6N+ aziridine, protonated 1A1C2v
991 NH2CH2NH2 diaminomethane 1A1C2v
992 CH3CH2NH2 Ethylamine 1A'Cs
993 CH3CH2NH2 Ethylamine   
994 CH3PHCH3 dimethylphosphine 1A'Cs
995 (CH3)2NH2+ dimethylammonium cation 1A1C2v
996 CH3CH2NH3+ ethylamine, protonated 1A'Cs
997 Li2O dilithium oxide 1ΣgD∞h
998 Li2O+ dilithium oxide cation 2ΠD∞h
999 Li2S dilithium sulfide 1ΣGD∞h
1000 Li2S dilithium sulfide 1A1C2v
1001 Na2O disodium monoxide 1ΣgLinear
1002 Na2O disodium monoxide 1A1C2v
1003 Na2S Sodium sulfide   
1004 Na2S Sodium sulfide   
1005 LiO2 Lithium dioxide   
1006 NaO2 Sodium superoxide   
1007 CCO Dicarbon monoxide 3ΣC∞v
1008 CCO Dicarbon monoxide 1ΠC∞v
1009 CNO- fulminate 1ΣC∞v
1010 NCO isocyanato radical 2ΠC∞v
1011 NCO- cyanate 1ΣC∞v
1012 SCN thiocyanato radical 2ΠC∞v
1013 SCN- thiocyanide anion 1ΣC∞v
1014 BO2- Boron dioxide anion 1ΣgD∞h
1015 BO2+ Boron dioxide cation 3ΣgD∞h
1016 N2O Nitrous oxide 1ΣC∞v
1017 N2O- Nitrous oxide anion 2A'Cs
1018 N2O+ Nitrous oxide cation 2ΠC∞v
1019 NNS Nitrogen sulfide 1ΣC∞v
1020 PPO Phosphorus oxide phosphide 1ΣC∞v
1021 CO2 Carbon dioxide 1ΣgD∞h
1022 CO2- Carbon dioxide anion 2A1C2v
1023 CO2+ Carbon dioxide cation 2ΠgD∞h
1024 CO2+ Carbon dioxide cation 2ΠC∞v
1025 OCS Carbonyl sulfide 1ΣC∞v
1026 OCS+ Carbonyl sulfide cation 2ΠC∞v
1027 CS2 Carbon disulfide 1ΣgD∞h
1028 CS2- Carbon disulfide anion 2A1C2v
1029 CS2+ Carbon disulfide cation 2ΠD∞h
1030 TiO2 Titanium dioxide 1A1C2v
1031 SiS2 Silicon disulfide 1ΣGD∞h
1032 GeO2 Germanium dioxide 1ΣgD∞h
1033 OCSe Carbonyl selenide 1ΣC∞v
1034 SCSe Carbon sulfide selenide   
1035 GeS2 Germanium disulfide 1ΣGD∞h
1036 CSe2 Carbon diselenide 1A1D∞h
1037 SCTe Carbon sulfide Telluride   
1038 NO2 Nitrogen dioxide 2A1C2v
1039 NO2- Nitrogen dioxide anion 1A1C2v
1040 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1041 NSO sulfinyl amidogen   
1042 PO2 Phosphorus dioxide 2A1C2v
1043 PO2- Phosphorus dioxide anion 1A1C2v
1044 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1045 SNO Nitrogen oxide sulfide   
1046 AsO2 Aresenic dioxide 2A1C2v
1047 O3 Ozone 1A1Cs
1048 O3- Ozone anion 2B1C2v
1049 O3+ Ozone cation 2A1C2v
1050 SO2 Sulfur dioxide 1A1C2v
1051 SO2- Sulfur dioxide anion 2B1C2v
1052 SO2+ Sulfur dioxide cation 2A1C2v
1053 SSO Disulfur monoxide 1A'Cs
1054 S3 Sulfur trimer 1A1C2v
1055 S3 Sulfur trimer   
1056 S3- Sulfur trimer anion 2B1C2v
1057 S3+ Sulfur trimer cation 2B2C2v
1058 SeO2 Selenium dioxide 1A1C2v
1059 SeO2+ Selenium dioxide cation 2A1C2v
1060 TeO2 Tellurium Dioxide   
1061 HCCO ketenyl radical 2ΠC∞v
1062 HCCO ketenyl radical 2A"Cs
1063 HCNO fulminic acid 1ΣC∞v
1064 HCNO fulminic acid 1A'Cs
1065 HNCO Isocyanic acid 1A'Cs
1066 HOCN cyanic acid 1A'Cs
1067 HNCS Isothiocyanic acid   
1068 HNCS Isothiocyanic acid   
1069 HSCN thiocyanic acid 1A'Cs
1070 HCO2- formate anion 1A1C2v
1071 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1072 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1073 HCOO formate neutral radical 2A'Cs
1074 HOCO Hydrocarboxyl radical 1A'cis
1075 HOCO Hydrocarboxyl radical 1A'trans
1076 HOCO+ Hydrocarboxyl cation 1A'Cs
1077 HNO2+ nitrous acid cation 2A'Cs
1078 O3H+ protonated ozone 1A'Cs
1079 O3H+ protonated ozone   
1080 SO2H+ protonated sulfur dioxide 1A'Cs
1081 C2H2O Oxirene 1A1C2v
1082 CH2CO Ketene 1A1C2v
1083 CH2CO+ Ketene cation 2B1C2v
1084 HCCOH ethynol 1A'Cs
1085 CH2CS Thioketene   
1086 Be(OH)2 Beryllium hydroxide   
1087 Be(OH)2 Beryllium hydroxide   
1088 Be(OH)2 Beryllium hydroxide   
1089 Mg(OH)2 Magnesium dihydroxide 1AC2
1090 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1091 NH2NO Nitrosamide 1AC1
1092 CH2O2 Dioxirane 1A1C2v
1093 H2COO Dioxymethyl radical 2A'Cs
1094 H2COO+ dioxymethyl cation 2A'Cs
1095 HCOOH Formic acid 1A'Cs
1096 HCOOH Formic acid   
1097 H2O3 Hydrogen trioxide 1AC2
1098 HSSSH trisulfane 1AC2
1099 HSSSH trisulfane 1A'Cs
1100 NaOCH3 Sodium methoxide 1A1C3v
1101 CH2BOH hydroxy(methylene)borane 1A'Cs
1102 BH3CO Borane carbonyl 1A1C3v
1103 CH3BO Borane, methyloxo- 1A1C3v
1104 CH2CHO Vinyloxy radical 2A"Cs
1105 CH2COH+ ketene, protonated   
1106 CH3CO Acetyl radical 2A'Cs
1107 CH3CO+ acetyl cation 1A1C3v
1108 CH2NOH formaldoxime 1A'Cs
1109 CH3NO nitrosomethane 1A'Cs
1110 CHONH2 formamide 1A'Planar
1111 CHONH2 formamide 1ANon-Planar
1112 CNOH3 1,2-oxaziridine 1AC1
1113 HOCHNH hydroxymethylimine 1A'CS H all up
1114 HOCHNH hydroxymethylimine 1A'CS OH down
1115 HOCHNH hydroxymethylimine 1A'CS CH up
1116 CHSNH2 thioformamide   
1117 NHCHSH Methanimidothioic acid   
1118 CH2OOH CH2OOH radical 2AC1
1119 CH3OO methylperoxy radical 2A"Cs
1120 CH3OO- methylperoxy anion 1A'Cs
1121 CH3OO+ methylperoxy cation 1A'Cs
1122 C2H4O Ethylene oxide 1A1C2v
1123 C2H4O+ ethylene oxide cation   
1124 CH2CHOH ethenol 1A'Cs
1125 CH3CHO Acetaldehyde 1A'Cs
1126 CH3CHO+ acetaldehyde cation   
1127 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1128 C2H4S Thiirane 1A1C2v
1129 CH2CHSH Ethenethiol   
1130 CH3CHS Thioacetaldehyde 1A'C1
1131 H2CONH2+ protonated formamide 1A'Cs
1132 NH2CHOH+ Formamide, O-protonated   
1133 CH2(OH)2 methanediol 1AC2
1134 CH3OOH Methyl peroxide 1AC1
1135 CH3SSH Hydrogen methyl disulfide   
1136 HSCH2SH Methanedithiol   
1137 C2H4OH+ ethylene oxide, protonated 1A'Cs
1138 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1139 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1140 CH3CH2O Ethoxy radical 2A'Cs
1141 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1142 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1143 CH3OCH2 methoxymethyl radical 2AC1
1144 NH2CH2OH aminomethanol   
1145 CH3CH2OH Ethanol 1A'Cs
1146 CH3OCH3 Dimethyl ether 1A1C2v
1147 CH3CH2SH ethanethiol 1A'Cs
1148 CH3CH2SH ethanethiol 1AC1
1149 CH3SCH3 Dimethyl sulfide 1A1C2v
1150 CH3SCH3+ dimethyl sulfide cation   
1151 CH3SeCH3 dimethylselenide 1A1C2v
1152 CuF2 Copper difluoride 2ΠgD∞h
1153 ZnF2 Zinc difluoride 1ΣGD∞h
1154 CNF iso cyanogen fluoride 1ΣC∞v
1155 FCN Cyanogen fluoride 1ΣC∞v
1156 BrCN Cyanogen bromide 1ΣC∞v
1157 ICN Cyanogen iodide 1ΣC∞v
1158 FBO Boron monofluoride monoxide   
1159 BeF2 Beryllium fluoride 1ΣgD∞h
1160 MgF2 Magnesium fluoride 1ΣgD∞h
1161 BeCl2 Beryllium chloride 1ΣgD∞h
1162 MgCl2 Magnesium dichloride 1ΣgC2v
1163 CaCl2 Calcium Chloride 1ΣgD∞h
1164 BeBr2 Beryllium bromide   
1165 CaBr2 Calcium dibromide   
1166 CaF2 Calcium difluoride 1ΣgC2v
1167 FCO Carbonyl fluoride 2A'Cs
1168 FCO+ Carbonyl fluoride cation 1ΣC∞v
1169 ClCO carbonyl monochloride 2A'Cs
1170 BF2 Boron difluoride radical 2A1C2v
1171 FNO Nitrosyl fluoride 1A'Cs
1172 ClNO Nitrosyl chloride 1A'Cs
1173 FNS Thionitrosyl fluoride 1A'Cs
1174 FSN Thiazyl fluoride 1A'Cs
1175 OPCl Phosphorus oxychloride   
1176 BrNO Nitrosyl bromide 1A'Cs
1177 INO Nitrosyl iodide 1A'Cs
1178 CF2 Difluoromethylene 1A1D∞h
1179 CF2 Difluoromethylene 3B1C2v
1180 CF2- Difluoromethylene anion 2B1C2v
1181 CF2+ Difluoromethylene cation 2A1C2v
1182 CFCl chlorofluoromethylene 1A'Cs
1183 SiF2 Silicon difluoride 1A1C2v
1184 SiF2 Silicon difluoride 3B1C2v
1185 SiF2+ Silicon difluoride cation 2A1C2v
1186 CCl2 dichloromethylene 1A1C2v
1187 CCl2- dichloromethylene anion 2B1C2v
1188 CCl2+ dichloromethylene cation 2A1C2v
1189 GeF2 Germanium difluoride 1A1C2v
1190 GeCl2 Germanium dichloride 1A1C2v
1191 CBr2 dibromomethylene 1A1C2v
1192 CBr2 dibromomethylene 3B1C2v
1193 FOO+ Fluorine dioxide cation   
1194 OClO Chlorine dioxide 2B1D∞h
1195 OClO- Chlorine dioxide anion 1A'Cs
1196 OClO+ Chlorine dioxide cation 1A1C2v
1197 ClSO Sulfur chloride oxide 2A"Cs
1198 BrOO Bromine dioxide   
1199 OBrO Bromine dioxide radical 2B1C2v
1200 NF2+ Difluoroamino cation 1A1C2v
1201 PF2 Phosphorus difluoride   
1202 PF2+ Phosphorus difluoride cation   
1203 FClO chlorosyl fluoride 1A'Cs
1204 ClOF Chlorine hypofluorite 1A'Cs
1205 SF2 sulfur difluoride 1A1C2v
1206 SF2- sulfur difluoride anion 2A'Cs
1207 SF2- sulfur difluoride anion 2ΠD∞h
1208 SF2+ sulfur difluoride cation 2B1C2v
1209 SCl2 Sulfur dichloride 1A1C2v
1210 SeF2 Selenium difluoride   
1211 BrOCl Bromine hypochlorite 1A'Cs
1212 SeCl2 Selenium Dichloride   
1213 SBr2 Sulfur dibromide   
1214 SeBr2 Selenium dibromide   
1215 BrOBr Bromine oxide 1A1C2v
1216 F3- trifluoride anion 1ΣgD∞h
1217 Cl3- trichloride anion 1ΣgD∞h
1218 Br3- tribromide anion   
1219 I3- triiodide   
1220 SFCl Sulfur chloride fluoride   
1221 HCCF Fluoroacetylene 1ΣC∞v
1222 HCCF+ fluoroacetylene cation 2ΠC∞v
1223 HCCCl Chloroacetylene 1ΣC∞v
1224 HCCBr bromoacetylene 1ΣC∞v
1225 HFCO formyl fluoride 1A'Cs
1226 HFCO+ formyl fluoride cation 2A'Cs
1227 COHCl Formyl chloride 1A'Cs
1228 COHBr Formyl bromide 1A'Cs
1229 CHCl2 dichloromethyl radical 2B1C2v
1230 CHCl2 dichloromethyl radical 2A'Cs
1231 CHF2 difluoromethyl radical 2ACs
1232 CHF2+ difluoromethyl cation   
1233 CHFCl Chlorofluoromethyl radical   
1234 CHFCl+ Chlorofluoromethyl cation   
1235 CHCl2+ dichloromethyl cation   
1236 CHBr2 dibromomethyl radical   
1237 HOClO Chlorous acid 1AC1
1238 NHF2 difluoramine   
1239 NHCl2 dichloroamine   
1240 CH2F2 Methane, difluoro- 1A1C2v
1241 CH2FCl fluorochloromethane 1A'Cs
1242 SiH2F2 difluorosilane   
1243 CH2Cl2 Methylene chloride 1A1C2v
1244 CH2BrF Methane, bromofluoro- 1A'Cs
1245 CH2BrCl Methane, bromochloro- 1A'Cs
1246 CH2FI fluoroiodomethane   
1247 CH2Br2 dibromomethane 1A1C2v
1248 CH2ClI chloroiodomethane   
1249 CH2BrI bromoiodomethane   
1250 CH2I2 Diiodomethane   
1251 SiH2Cl2 dichlorosilane 1A1C2v
1252 CH3MgBr Methyl Magnesium Bromide   
1253 CH2CHF Ethene, fluoro- 1A'Cs
1254 C2H3Br vinyl bromide 1A'Cs
1255 C2H3I Vinyl iodide   
1256 CH2FOH fluoromethanol   
1257 CH3OCl methyl hypochlorite 1A'Cs
1258 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1259 CHClCH3 1-chloroethyl radical 2AC1
1260 C2H5F fluoroethane 1A'Cs
1261 C2H5Br Ethyl bromide 1A'Cs
1262 KrF2 Krypton difluoride 1ΣGD∞h
1263 XeF2 Xenon difluoride   
1264 B4H10 Tetraborane(10) 1A1C2v
1265 C4 Carbon tetramer 3ΣgD∞h
1266 C4 Carbon tetramer   
1267 C4+ Carbon tetramer cation 2ΠgD∞h
1268 C4H2 Diacetylene 1ΣgD∞h
1269 C4H2 Diacetylene 1AGC∞v
1270 C4H2+ diacetlyene cation 2ΠgD∞h
1271 C2H3CCH 1-Buten-3-yne 1A'C1
1272 C4H4 cyclobutadiene 1AgD2h
1273 C4H4 Tetrahedrane   
1274 H2CCCCH2 Butatriene 1AgD2h
1275 C4H6 1-Methylcyclopropene 1AC1
1276 CH2CHCHCH2 1,3-Butadiene 1AC2
1277 CHCCH2CH3 1-Butyne 1A'Cs
1278 CH3CHCHCH2 methylallyl radical 2A"Cs
1279 C4H8 methylcyclopropane 1A'Cs
1280 CH2CHCH2CH3 1-Butene 1AC1
1281 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1282 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1283 Al(CH3)3 trimethyl aluminum 1A'C3h
1284 CH3CH2CH2CH3 Butane 1AgAnti
1285 CH3CH2CH2CH3 Butane 1AGauche
1286 Li3N trilithium nitride 1A'D3h
1287 Li3N trilithium nitride 1A1C3v
1288 C2N2 Cyanogen 1ΣgD∞h
1289 C2N2+ Cyanogen cation 2ΠgD∞h
1290 As4 Arsenic tetramer 1A1Td
1291 HCCCN Cyanoacetylene 1ΣC∞v
1292 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1293 H2CNCN cyanamide, methylene   
1294 HNCCNH Ethenediimine   
1295 C3H3N+ acrylonitrile cation 2A"Cs
1296 CH3N3 methyl azide 1A'Cs
1297 NH2CCNH2 Diaminoacetylene 1AC2
1298 NH2CCNH2 Diaminoacetylene 1A1D2d
1299 NH2CH2CN Aminoacetonitrile 1A'Cs
1300 CH3NHN2+ methyl azide, protonated 1AC1
1301 C2H5CN ethyl cyanide 1A'Cs
1302 CH5N3 Guanidine 1AC1
1303 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1304 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1305 H2NCHCHNH2 diaminoethylene   
1306 CH6N3+ guanidinium 1A1'D3h
1307 CH6N3+ guanidinium 1A1D3
1308 CH7N3 triaminomethane   
1309 C4H8 cyclobutane 1A1D2d
1310 C2H8N2 Ethylenediamine 1AgC2h
1311 CH3NHNHCH3 dimethyl hydrazine 1AC2
1312 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1313 P(CH3)3 trimethylphosphine 1A1C3v
1314 N(SiH3)3 trisilylamine   
1315 As(CH3)3 trimethyl arsine 1A1C3v
1316 (CH3)3NH+ protonated trimethyl amine   
1317 C3H7NH3+ n-propylamine, protonated 1A'Cs
1318 Na2O2 disodium dioxide   
1319 K2O2 dipotassium dioxide   
1320 C3O Tricarbon monoxide 1ΣC∞v
1321 ONNO NO dimer 1Agtrans C2H
1322 ONNO NO dimer 1A1cis C2V
1323 S2N2 Disulfur dinitride 1AGD2h
1324 CO3-- carbonate 1A1'D3h
1325 CS3-- Carbonotrithioate   
1326 NO3 Nitrogen trioxide 2B2one long, two short
1327 NO3- nitrate anion 1A1'D3h
1328 NO3+ nitrogen trioxide cation 1A1C2v
1329 NO3+ nitrogen trioxide cation 1A1'D3h
1330 SO3 Sulfur trioxide 1A1'D3h
1331 SO3- Sulfur trioxide anion 2A1pyramidal
1332 SO3- Sulfur trioxide anion 2A2"planar
1333 SO3-- Sulfate dianion   
1334 SO3+ Sulfur trioxide cation 2A2'D3h
1335 SeO3 selenium trioxide 1A1'D3h
1336 S4 Sulfur tetramer   
1337 S4 Sulfur tetramer   
1338 S4 Sulfur tetramer   
1339 TeO3 Tellurium trioxide   
1340 HCO3- bicarbonate anion   
1341 HNO3 Nitric acid 1A'Cs
1342 HSO3 Hydroxysulfonyl radical 2AC1
1343 NH2NO2 nitramide 1A'Cs
1344 C3H2O Propadienal   
1345 C3H2O Propadienal   
1346 C2H2O2 Ethanedial 1AgC2h
1347 H2CO3 Carbonic acid 1A1C2v
1348 H2NO3+ Nitric Acid, Protonated 1A1C2v
1349 H2SO3 Sulfurous acid 1A'Cs
1350 CH3NCO methylisocyante   
1351 HOCH2CN cyanomethanol   
1352 CH3COO- acetate anion 1A'eclipsed
1353 CH3NO2 Methane, nitro- 1A'Cs
1354 CH3ONO Methyl nitrite 1A'C1
1355 NH2COOH Carbamic acid 1A'Cs
1356 NH2COOH Carbamic acid 1AC1
1357 H3BO3 Boric acid 1A'C3h
1358 H3AlO3 Aluminum hydroxide   
1359 H3CO3+ carbonic acid, protonated 1A'C3h
1360 C3H4O allenol 1A'Cs
1361 CH2CHCHO Acrolein 1A'Cs
1362 CH2CHCHO Acrolein   
1363 NH2CONH2 Urea 1AC2
1364 NH2CONH2 Urea 1A'Cs
1365 NH2CONH2 Urea 1A1C2v
1366 C2H4O2 1,3-dioxetane 1AgD2h
1367 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1368 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1369 NH3COOH+ protonated Carbamic acid 1A'Cs
1370 CH3COCH2 Acetonyl radical 2A"Cs
1371 CH2C(OH)NH2 1-amino vinyl alchohol   
1372 CH3C(OH)=NH Ethaninidic acid   
1373 CH3CHNOH Acetaldoxime 1A'CS cis
1374 HCONHCH3 N-methylformamide 1A'CS cis
1375 HCONHCH3 N-methylformamide 1A'CS trans
1376 CH3CSNH2 Ethanethioamide   
1377 CH5N2O+ urea, N-protonated 1A'Cs
1378 H2NCOHNH2+ urea, protonated 1A'Cs
1379 C2H5OO ethylperoxy radical 2A'Cs
1380 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1381 C3H5OH Cyclopropanol 1AC1
1382 C3H6O 2-Propen-1-ol 1AC1
1383 C3H6O Acetone enol 1A'Cs
1384 C3H6O Oxetane 1A1C2v
1385 C3H6O Oxetane 1A'Cs
1386 CH3CH2CHO Propanal 1A'Cs
1387 CH3COCH3 Acetone 1A1C2v
1388 CH3COCH3- acetone anion 2A'Cs
1389 CH3CSCH3 Thioacetone 1A1C2v
1390 CH3OOCH3 dimethylperoxide 1AgC2h
1391 CH3OOCH3 dimethylperoxide 1AC2
1392 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1393 CH3SSCH3 Disulfide, dimethyl 1AC2
1394 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1395 C3H7OH 1-Propanol 1A'Cs
1396 C3H7OH 1-Propanol   
1397 CH3OC2H5 Ethane, methoxy- 1A'Cs
1398 Li2F2 Lithium fluoride dimer   
1399 C2F2 difluoroacetylene 1ΣgD∞h
1400 C2Cl2 dichloroacetylene 1ΣgC2h
1401 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1402 FNO2 Nitryl fluoride 1A1C2v
1403 FONO Nitrosyl hypofluorite 1A'CS cis
1404 ClONO chlorine nitrite 1A'CS cis
1405 BrONO Bromine nitrite 1A'CS trans
1406 CF2O Carbonic difluoride 1A1C2v
1407 CF2O+ Carbonic difluoride cation   
1408 COFCl Carbonic chloride fluoride 1A'Cs
1409 Cl2CS Thiophosgene 1A1C2v
1410 COBr2 Carbonic dibromide 1A1C2v
1411 BF3 Borane, trifluoro- 1A'D3h
1412 BF3- Borane, trifluoro- anion 2A1D3h
1413 BF3- Borane, trifluoro- anion 2A1C3v
1414 BF3+ boron trifluoride cation 2A2'D3h
1415 BF3+ boron trifluoride cation 2B2C2v
1416 BF3+ boron trifluoride cation   
1417 AlF3 Aluminum trifluoride 1A1'D3h
1418 BClF2 Chlorodifluoroborane   
1419 ScF3 Scandium trifluoride 1A1'D3h
1420 BCl3 Borane, trichloro- 1A1'D3h
1421 BCl3+ Boron Trichloride cation   
1422 GaF3 Gallium trifluoride 1A1'D3h
1423 GaCl3 Gallium trichloride 1A1'D3h
1424 BBr3 Boron tribromide 1A1'D3h
1425 ClO3- chlorate anion 1A1C3v
1426 CF3- Trifluoromethyl anion 1A1C3v
1427 CF3+ Trifluoromethyl cation 1A1'D3h
1428 CF2Cl difluorochloromethyl radical   
1429 SiF3 Silicon trifluoride radical 2A1C3v
1430 SiF3+ Silicon trifluoride cation 1A1'D3h
1431 CFCl2 dichlorofluoromethyl radical   
1432 CCl3- Trichloromethyl anion 1A1C3v
1433 CCl3+ Trichloromethyl cation 1A1'D3h
1434 SiCl3 trichlorosilyl radical 2A1C3v
1435 SiCl3+ trichlorosilyl cation 1A1'D3h
1436 CBr3 tribromomethyl radical   
1437 FOOF Perfluoroperoxide 1AC2
1438 ClO2F Chloryl fluoride 1A'Cs
1439 F2SO Thionyl Fluoride 1A'Cs
1440 ClOOCl Dichlorine dioxide 1AC2
1441 FSSF Difluorodisulfane 1AC2
1442 S2F2 Thio-thionyl fluoride 1A'Cs
1443 SOCl2 thionyl chloride 1A'Cs
1444 SSCl2 Thiothionyl chloride   
1445 SeOCl2 selenium oxychloride 1A'Cs
1446 NF3 Nitrogen trifluoride 1A1C3v
1447 NF3- Nitrogen trifluoride anion 2A1C3v
1448 NF3- Nitrogen trifluoride anion 2ACs
1449 NF3+ Nitrogen trifluoride cation 2A1C3v
1450 NCl3 nitrogen trichloride 1A1C3v
1451 AsF3 Arsenic trifluoride 1A1C3v
1452 SbF3 Antimony Trifluoride   
1453 AsCl3 Arsenous trichloride 1A1C3v
1454 SbCl3 Antimony Trichloride   
1455 NBr3 Nitrogen Tribromide 1A1C3v
1456 PBr3 Phosphorus tribromide 1A1C3v
1457 NI3 Nitrogen triiodide   
1458 PI3 Phosphorus triiodide   
1459 ClSSCl Disulfur dichloride 1AC2
1460 SF3 Sulfur trifluoride 2A'Cs
1461 ClF3 Chlorine trifluoride 1A1'D3h
1462 ClF3 Chlorine trifluoride 1A1C2v
1463 BrF3 Bromine trifluoride 1A1C2v
1464 IF3 iodone trifluoride   
1465 HClO3 Chloric Acid 1A'Cs
1466 HClO3 Chloric Acid 1AC1
1467 CHF3 Methane, trifluoro- 1A1C3v
1468 CHF2Cl difluorochloromethane 1A'Cs
1469 SiHF3 trifluorosilane   
1470 CHFCl2 fluorodichloromethane 1A'Cs
1471 CDCl3 trichloromethane-d 1A1C3v
1472 CHBrF2 Methane, bromodifluoro- 1A'Cs
1473 CHFClBr fluorochlorobromomethane 1AC1
1474 CHBrCl2 Methane, bromodichloro- 1A'Cs
1475 CHF2I difluoroiodomethane   
1476 CHBr2F dibromofluoromethane   
1477 CHFClI fluorochloroiodomethane   
1478 CHClBr2 Methane, dibromochloro- 1A'Cs
1479 CHBr3 bromoform 1A1C3v
1480 NF3H+ protonated nitrogen trifluoride 1A1C3v
1481 AsF3H+ Arsenic trifluoride, protonated   
1482 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1483 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1484 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1485 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1486 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1487 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1488 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1489 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1490 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1491 C2H4F2 1,2-difluoroethane 1AgC2H anti
1492 C2H4F2 1,2-difluoroethane 1AC2 gauche
1493 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1494 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1495 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1496 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1497 CH2BrCH2Cl 1-bromo-2-chloroethane   
1498 CH2BrCH2Cl 1-bromo-2-chloroethane   
1499 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1500 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1501 CH2CHCH2F Allyl Fluoride   
1502 CH2CHCH2F Allyl Fluoride   
1503 CH3CHCHF trans-1-Fluoro-1-propene   
1504 C3H5Cl 1-Propene, 3-chloro- 1AC1
1505 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1506 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1507 CH2FCH2OH 2-fluoroethanol   
1508 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1509 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1510 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1511 CH2FCH2CH3 1-Fluoropropane   
1512 CH3CHFCH3 2-Fluoropropane 1A'Cs
1513 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1514 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1515 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1516 CH3CH2CH2Br n-propyl bromide 1A'Cs
1517 CH3CHBrCH3 i-propyl bromide 1A'Cs
1518 B5H9 pentaborane9   
1519 C5H4 pentatetraene   
1520 C5H5 cyclopentadienyl radical 2B1C2v
1521 C5H5- cylopentadienyl anion 1A1'D5h
1522 C5H6 1,3-Cyclopentadiene 1A1C2v
1523 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1524 C5H6 Propellane 1A1D3h
1525 C5H7 cyclopentenyl radical 2A2C2v
1526 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1527 C5H8 1,4-Pentadiene 1AC2
1528 C5H8 1-pentyne 1A'Cs
1529 C5H8 Bicyclo[1.1.1]pentane   
1530 C5H8 Cyclobutane, methylene- 1A'Cs
1531 C5H8 Cyclopentene 1A'Cs
1532 C5H8 Ethenylcyclopropane 1A'Cs
1533 C5H10 2-Butene, 2-methyl- 1A'Cs
1534 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1535 CH2CHCH2CH2CH3 1-pentene 1AC1
1536 CH2CHCH2CH2CH3 1-pentene 1AC1
1537 Si(CH3)4 tetramethylsilane 1A1Td
1538 N2O3 Dinitrogen trioxide 1A'Cs
1539 C3H2N2 Malononitrile 1A1Cs
1540 CH2N4 1H-Tetrazole 1A'Cs
1541 C3H3N2 imidazolyl radical 2B1C2v
1542 C3H3N2- imidizolyl anion 1A1C2v
1543 C4H4N pyrrolide radical 2A2C2v
1544 C4H4N- pyrrolide anion 1A1C2v
1545 C3H4N2 1H-Imidazole 1A'Cs
1546 C3H4N2 2H-Imidazole 1A1C2v
1547 C3H4N2 4H-Imidazole 1A'Cs
1548 C4H5N Pyrrole 1A1C2v
1549 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1550 C4H6N+ pyrrole, beta-protonated 1A'Cs
1551 C4H6N+ pyrrole, protonated 1A1C2v
1552 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1553 CH3CH2CH2CN Butanenitrile 1A'Cs
1554 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1555 C4H9N Pyrrolidine 1A'Cs
1556 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1557 NH(C2H5)2 diethylamine 1A'Cs
1558 NC4H12+ tetramethyl ammonium cation 1A1Td
1559 C3O2 Carbon suboxide 1ΣGD∞h
1560 C3O2+ Carbon suboxide cation 2ΠUD∞h
1561 B2O3 diboron trioxide   
1562 B2O3 diboron trioxide   
1563 MgCO3 Magnesium Carbonate 1A1C2v
1564 BeCO3 Beryllium Carbonate 1A1C2v
1565 CaCO3 Calcium Carbonate 1A1C2v
1566 ONONO Nitrosyl nitrite 1A1C2v
1567 PO4--- phosphate 1A1Td
1568 SO4-- sulfate 1A1Td
1569 HOONO2 peroxy nitric acid 1AC1
1570 HSO4- bisulfate anion 1A'Cs
1571 C3H2O2 Propiolic acid 1A'Cs
1572 CHOCOOH oxo acetic acid 1A'Cs
1573 CHOOCHO diformyl ether   
1574 H2SeO4 Selenic acid 1AC2
1575 C3H3NO Isoxazole 1A'Cs
1576 C3H3NO Oxazole 1A'Cs
1577 C3H3NS Thiazole   
1578 H3PO4 Phosphoric Acid 1AC3
1579 C4H4O Furan 1A1C2
1580 CH3COCCH 3-butyn-2-one 1A'Cs
1581 C4H4Se selenophene   
1582 C3H4O2 Methyl glyoxal 1A'Cs
1583 C3H4O2 propanedial 1AC1
1584 C3H4O2 propenalol 1A'Cs
1585 HOCHCCHOH allenediol 1AC2
1586 C2H4O3 1,2,3-trioxolane 1A'Cs
1587 C2H4O3 trioxolane124 1AC2
1588 HOCH2COOH Hydroxyacetic acid 1ACs
1589 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1590 CH3OCH2CN Methoxyacetonitrile 1AC1
1591 H2NCH2COOH Glycine 1A'Cs
1592 CH3SO2NH2 methanesulfonamide 1A'Cs
1593 C4H6O cis-2-butenal 1ACs
1594 C4H6O Cyclobutanone 1A1C2v
1595 C4H6O Furan, 2,5-dihydro- 1A1Cs
1596 CH2CHOCHCH2 Vinyl ether 1AC1
1597 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1598 CH2CHSCHCH2 Divinyl sulfide   
1599 C3H6O2 1,3-Dioxolane 1AC2
1600 CH3CH2COOH Propanoic Acid 1A'Cs
1601 CH3COOCH3 methyl acetate 1A'Cs
1602 HCOOC2H5 Ethyl formate 1A'Cs
1603 C2H6O2S Dimethyl sulfone 1A1C2v
1604 CH3SSSCH3 dimethyl trisulfide 1AC2
1605 C3H7NO dimethylformamide 1A'Cs
1606 C4H8O Cyclobutanol 1A'C1
1607 CH3COCH2CH3 2-Butanone 1AC1
1608 C4H8S Thiophene, tetrahydro- 1AC1
1609 C3H8O2 1,3-Propanediol 1A1C1
1610 C4H10O 1-Butanol 1A'Cs
1611 C4H10O 1-Propanol, 2-methyl- 1AC1
1612 C4H10O Ethoxy ethane 1A1C2v
1613 C4H10O Methyl propyl ether 1AC1
1614 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1615 C4H9SH 1-Butanethiol   
1616 ClONO2 Chlorine nitrate 1A'Cs
1617 BrONO2 Bromine nitrate 1A'Cs
1618 TiCl4 Titanium tetrachloride 1A1Td
1619 ClO4- perchlorate anion 1A1Td
1620 BF4- tetrafluoroboron anion 1A1Td
1621 SO2F2 Sulfuryl fluoride 1A1C2v
1622 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1623 CF2Cl2 difluorodichloromethane 1A1C2v
1624 TiF4 Titanium tetrafluoride 1A1Td
1625 CF3Br Bromotrifluoromethane 1A1C3v
1626 GeF4 Germanium tetrafluoride 1A1Td
1627 CCl4 Carbon tetrachloride 1A1Td
1628 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1629 CBrCl2F bromodichlorofluoromethane   
1630 CBrCl3 Methane, bromotrichloro- 1A1C3v
1631 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1632 GeCl4 Germanium Tetrachloride 1A1Td
1633 CBr2ClF dibromochlorofluoromethane   
1634 CBr2Cl2 dibromodichloromethane 1A1C2v
1635 CCl3I trichloroiodomethane   
1636 CFBr3 fluorotribromomethane 1A1C3v
1637 CFClBrI fluorochlorobromoiodomethane   
1638 CBr3Cl tribromochloromethane 1A1C3v
1639 CF2I2 difluorodiiodomethane   
1640 CBr4 Carbon tetrabromide 1A1Td
1641 CCl2I2 dichlorodiiodomethane   
1642 SiBr4 Silicon tetrabromide 1A1Td
1643 GeBr4 Germanium tetrabromide   
1644 CI4 tetraiodomethane   
1645 SiI4 silicon tetraiodide   
1646 ClOF3 Chlorine trifluoride oxide 1A'Cs
1647 SF4 Sulfur tetrafluoride 1A1C2v
1648 SeF4 Selenium tetrafluoride   
1649 SCl4 Sulfur tetrachloride   
1650 C2HF3 Trifluoroethylene 1A'Cs
1651 C2HF3+ Trifluoroethylene cation 2A"Cs
1652 HClO4 perchloric acid 1ACs
1653 CF3OH trifluoromethanol 1A'Cs
1654 CH2ClCCCl 1,3-dichloropropyne   
1655 CHCl2CCH 3,3-dichloropropyne   
1656 CHCl2CHO dichloroacetaldehyde 1AC1
1657 CHCl2CHO dichloroacetaldehyde   
1658 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1659 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1660 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1661 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1662 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1663 SiCl3CH3 methyltrichlorosilane 1A1C3v
1664 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1665 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1666 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1667 CH2FCH2CH2F 1,3-difluoropropane   
1668 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1669 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1670 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1671 XeF4 Xenon tetrafluoride   
1672 C2H2N2O Furazan   
1673 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1674 NH3BF3 Amminetrifluoroboron 1A1C3v
1675 C6H2 hexatriyne 1ΣgD∞h
1676 C6H4 Benzyne 1A1C2v
1677 C6H5 phenyl 2A1C2v
1678 C6H5- phenyl anion 1A1C2v
1679 C6H6 Prismane   
1680 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1681 C6H6 Benzene 1A1gD6h
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 1A1gChair
1701 C6H12 Cyclohexane 1Atwist boat
1702 C6H12 hex-1-ene 1A'Cs
1703 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1704 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1705 C4H2N2 Fumaronitrile 1AgC2h
1706 C2H2N4 sym-tetrazine 1AgD2h
1707 C4H4N2 Pyrazine 1AgD2h
1708 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1709 B3N3H6 borazine 1A1'D3h
1710 C6H6 Fulvene 1A1C2v
1711 C5H6N+ Pyridinium 1A1C2v
1712 C5H7N Cyclobutanecarbonitrile 1A'Cs
1713 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1714 C5H11N Piperidine 1A'NH axial
1715 Na2CO3 Sodium Carbonate 1A1C2v
1716 C2O4-- oxalate anion 1AgD2h
1717 C2O4-- oxalate anion 1A1D2d
1718 MgSO4 Magnesium Sulfate 1A1C2v
1719 C3H2O3 vinylene carbonate   
1720 C2H2O4 Oxalic Acid 1AgC2h
1721 C2H3NO3 Oxamic acid 1A'H out
1722 C2H3NO3 Oxamic acid 1A'H in
1723 C2H4N2O2 Oxalamide 1AgC2h
1724 C2H4N2S2 Ethanedithioamide 1AGC2h
1725 C2H4CO3 Ethylene carbonate 1A1C2v
1726 C2H4CO3 Ethylene carbonate 1AC2
1727 C2H4O4 Formic acid dimer 1AGC2h
1728 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1729 C5H6O 2H-Pyran   
1730 C5H6O 2-methylfuran 1A'Cs
1731 C5H6O 3-Methylfuran 1A'Cs
1732 C5H6O Pentadienal   
1733 C4H6O2 γ–Butyrolactone 1AC1
1734 C4H6O2 2,3-Butanedione 1AgC2h
1735 C4H6O2 Crotonic Acid 1A'Cs
1736 C4H6OS Vinyl sulfoxide 1A'Cs
1737 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1738 C3H6O3 1,3,5-Trioxane 1A1C1
1739 C3H6S3 1,3,5-Trithiane 1A1C3v
1740 C4H7NO 2-Pyrrolidinone 1AC1
1741 C4H7NO Ethoxyacetonitrile 1A'Cs
1742 C3H7ONO Propyl nitrite 1A'Cs
1743 C3H7ONO Propyl nitrite 1AC1
1744 CH3CH(NH2)COOH Alanine 1AC1
1745 CH3NHCH2COOH Sarcosine 1AC1
1746 NH2CH2CH2COOH β–alanine 1AC1
1747 C5H8O Cyclopentanone 1AC2
1748 C5H8O Methyl cyclopropyl ketone 1A'Cs
1749 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1750 C4H8O2 1,3-Dioxane 1A'Cs
1751 C4H8O2 Ethyl acetate 1A'Cs
1752 C5H10O 2-methylbutyraldehyde 1AC1
1753 C5H10O 3-Pentanone 1A1C2v
1754 C5H10O Pentanal 1A'C1
1755 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1756 C5H12O 3-Pentanol 1AC1
1757 C4F2 difluorobutadiyne   
1758 ClCOClCO Oxalyl chloride 1AGC2h
1759 B2Cl4 Diboron tetrachloride 1A1D2
1760 C2ClF3 Ethene, chlorotrifluoro-   
1761 CF2CCl2 difluorodichloroethylene 1A1C2v
1762 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1763 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1764 C2Br4 tetrabromoethene   
1765 CF3OF Trifluoromethylhypofluorite 1A'Cs
1766 SiF5- silicon pentafluoride anion   
1767 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1768 PF5 Phosphorus pentafluoride 1A1'D3h
1769 AsF5 Arsenic pentafluoride 1A1'D3h
1770 SF5 Sulfur pentafluoride 2A1C4v
1771 SF5+ pentafluoro sulfur cation 1A1'D3h
1772 BrF5 bromine pentafluoride 1A1C4v
1773 ClF5 chlorinepentafluoride 1A1C4v
1774 IF5 pentafluoroiodine   
1775 CF3CHO trifluoroacetaldehyde 1A'Cs
1776 CCl3CHO trichloroacetaldehyde 1A'Cs
1777 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1778 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1779 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1780 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1781 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1782 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1783 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1784 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1785 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1786 CF3COOH trifluoroacetic acid 1A'Cs
1787 C4H3ClO Furan, 2-chloro 1A'Cs
1788 C4H3ClO Furan,3-chloro 1A'Cs
1789 C4H8O2 Butanoic acid 1AC1
1790 C6H5CH2 benzyl radical 2B1Cs
1791 C7H7 cycloheptatrienyl radical 2A2C2v
1792 C7H7+ cycloheptatrienyl cation 1A1'D7h
1793 C6H5CH3 toluene 1A'Cs
1794 C7H8 Norbornadiene 1A1C2v
1795 C7H12 Norbornane 1A1C2v
1796 C7H14 cycloheptane 1AC2
1797 C7H16 2-methylhexane 1AC1
1798 C7H16 heptane 1A1C2v
1799 CH(CN)3 tricyanomethane   
1800 HN=C=C(CN)2 Dicyanoketenimine   
1801 C6H13N 2-Methylpiperidine 1AC1
1802 C6H13N cyclohexanamine 1AC1
1803 C6H15N triethylamine 1AC3
1804 C4H2O3 Maleic Anhydride 1A1C2v
1805 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1806 C5H4O2 furfural 1A'OCCO cis
1807 C5H4O2 furfural 1A'OCCO trans
1808 C6H6O 2,5-Cyclohexadienone 1A1C2v
1809 HO2CCHNH2CH2OH Serine 1AC1
1810 C5H8O2 Acetylacetone 1AC2
1811 C7H10 Norbornene   
1812 C6H10O cyclohexanone 1A'Cs
1813 C6H12O Oxepane   
1814 C3H7OC3H7 di-n-propyl ether 1A1C2v
1815 C3H7OC3H7 di-n-propyl ether 1AC2
1816 F2CCCF2 tetrafluoroallene   
1817 CF3COO- trifluoro acetate anion 1A'Cs
1818 CF3COF trifluoroacetyl fluoride 1A'Cs
1819 PF6 Hexafluorophosphate neutral 2B2C2v
1820 PF6- Hexafluorophosphate ion 1A1GOh
1821 SF6 Sulfur Hexafluoride 1A1GOh
1822 SeF6 Selenium hexafluoride 1A1GOh
1823 SF5Cl sulfur chloropentafluoride 1A1C4v
1824 CF3CHF2 pentafluoroethane 1A'Cs
1825 C6H5F Fluorobenzene 1A1C2v
1826 C6H5Cl chlorobenzene 1A1C2v
1827 C6H5Br bromobenzene 1A1C2v
1828 C8H6 Calicene 1A1C2v
1829 C6H5CCH phenylacetylene 1A1C2v
1830 C8H6 benzocyclobutadiene 1A1C2v
1831 C8H6 Pentalene 1AgC2h
1832 C6H5CHCH2 Styrene 1A'Cs
1833 C8H8 cubane 1A1GOh
1834 C8H8 cyclooctatetraene 1A1D2d
1835 C6H5CH2CH3 Ethylbenzene 1A'Cs
1836 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1837 C8H14 Bicyclo[2.2.2]octane 1A1D3
1838 C8H16 cyclooctane 1A1D4d
1839 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1840 C6H5CN phenyl cyanide 1A1C2v
1841 C6H12N2 Triethylenediamine 1A1'D3h
1842 C6H12N2 Triethylenediamine 1A1D3
1843 S4N4 Tetrasulfur tetranitride   
1844 S8 Octasulfur 1A1D4d
1845 C6H4O2 parabenzoquinone 1AgD2h
1846 C6H5CHO benzaldehyde 1A'Cs
1847 C6H5OCH3 Anisole 1A'Cs
1848 C5H9NO2 Proline 1AC1
1849 C6H12O2 Methyl pivalate 1AC1
1850 C6H12O2 Hexanoic acid 1A1Cs
1851 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1852 C4F4 tetrafluorcyclobutadiene 1AGC2h
1853 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1854 CF3CF2Cl pentafluorochloroethane 1A'Cs
1855 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1856 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
1857 C2F6 hexafluoroethane 1A1gD3d
1858 C2Cl6 hexachloroethane 1A1gD3d
1859 C6H4F2 orthodifluorobenzene 1A1C2v
1860 C6H4F2 1,4-difluorobenzene 1AgD2h
1861 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1862 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1863 C6H4Cl2 1,4-dichlorobenzene   
1864 C6H5NO nitrosobenzene 1A'Cs
1865 C9H8 Indene 1A'Cs
1866 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1867 C9H12 n-propyl benzene 1A'Cs
1868 C9H20 Nonane 1A1C2v
1869 C(CN)4 tetracyanomethane 1A1Td
1870 C5H4N4 purine 1ACs
1871 C8H7N Indole 1A'Cs
1872 C3H3N3O3 cyanuric acid 1A1'D3h
1873 C6H5NO2 Nitrobenzene 1A1C2v
1874 C6H5COOH benzoic acid 1A'Cs
1875 CH3COC6H5 acetophenone 1AC1
1876 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1877 C3F6 hexafluoropropene   
1878 C6H3F3 Benzene trifluoride 123 1A1C2v
1879 C8H18O 1-Octanol   
1880 C10H8 Azulene 1A1C2v
1881 C10H8 naphthalene 1AgD2h
1882 C10H10 bullvalene   
1883 C10H16 adamantane 1A1Td
1884 C6N4 Tetracyanoethylene 1AGD2h
1885 C10H22 Decane 1AGC2h
1886 C4F6 perfluorobutadiene 1AgC2h
1887 C4F6 perfluorobutadiene 1AC2
1888 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1889 C3F8 perfluoropropane 1A1C2v
1890 B12H12-- Dodecahydrododecaborate(2-)   
1891 C12H8 biphenylene 1AgD2h
1892 C12H10 biphenyl 1AD2
1893 C12H10 Heptalene 1AC2
1894 C6H12O6 Inositol 1A1GD3d
1895 C6F6 hexafluorobenzene 1A1GD6h
1896 S2F10 disulphur decafluoride   
1897 C13H10 Fluorene   
1898 C14H10 Anthracene 1AgD2h
1899 C14H14 Bibenzyl 1AC2
1900 C12H10N2 azobenzene 1AGC2h
1901 C6H5COC6H5 benzophenone 1AC2
1902 C16H10 Pyrene 1AgD2h
1903 C19H16 Triphenylmethane 1AC3
1904 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D Deuterium atom d  
2 D- Deuterium atom anion d-  
3 D+ Deuterium atom cation d+  
4 H+ Hydrogen atom 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 I- Iodine atom anion iodine-  
28 I+ Iodine atom cation iodine+  
29 DCl Hydrochloric acid-d dcl  
30 HI+ Hydrogen iodide cation hi+  
31 H2I+ Iodonium h2i+  
32 Fe Iron atom fe  
33 Co Cobalt atom cobalt  
34 Ni Nickel atom ni  
35 Cu2 Copper diatomic cu2  
36 CH3SiH3 methyl silane ch3sih3  
37 CP Carbon monophosphide cp  
38 SiN Silicon nitride sin  
39 TiN Titanium mononitride tin  
40 SbN Antimony nitride sbn  
41 HCP Phosphaethyne hcp  
42 HPO Hydrogen phosphorus oxide hpo  
43 P2H4 Diphosphine p2h4  
44 CH3PH2 Methyl phosphine ch3ph2  
45 CuO Copper Monoxide cuo  
46 BeS beryllium sulfide bes  
47 MgO magnesium oxide mgo  
48 MgS magnesium sulfide mgs  
49 AlO Aluminum monoxide alo  
50 BS boron sulfide bs  
51 AlS Aluminum sulfide als  
52 CSe+ Carbon monoselenide cation cse+  
53 NaOH sodium hydroxide naoh  
54 MgOH magnesium hydroxide mgoh  
55 CH3O Methoxy radical ch3o  
56 CH3S thiomethoxy ch3s  
57 H2ONH3 Water Ammonia Dimer h2onh3  
58 KI Potassium Iodide ki  
59 BeF Beryllium monofluoride bef  
60 BeCl beryllium monochloride becl  
61 MgF Magnesium monofluoride mgf  
62 MgCl magnesium monochloride mgcl  
63 ZnF- Zinc monofluoride anion znf-  
64 ZnF+ Zinc monofluoride cation znf+  
65 BCl boron monochloride bcl  
66 CCl carbon monochloride ccl  
67 NF nitrogen fluoride nf  
68 PF phosphorus monofluoride pf  
69 PCl phosphorus chloride pcl  
70 SbF Antimony monofluoride sbf  
71 SbCl Antimony monochloride sbcl  
72 IO Iodine monoxide io  
73 DOCl Hypochlorous acid-d docl  
74 FHF Hydrogen difluoride fhf  
75 H2F2 Hydrogen fluoride dimer h2f2  
76 C3H3 Propargyl radical propargyl  
77 CuCN Copper cyanide cucn  
78 HCNN diazomethyl radical hcnn  
79 C2H5N Aziridine c2h5n  
80 NH2BHNH2 diaminoborane nh2bhnh2  
81 CH3NHCH3 Dimethylamine ch3nhch3  
82 NH2CH2NH3+ diaminoethane, protonated pdam  
83 BO2 Boron dioxide bo2  
84 SiO2 silicon dioxide sio2  
85 CS2H+ Carbon disulfide, protonated cs2h+  
86 HNNO nitrosoazane hnno  
87 HNO2 Nitrous acid hno2  
88 CH3CO- Acetyl anion ch3co-  
89 NH3CHO+ Formamide, N-Protonated nh3cho+  
90 H2OH2CO water formaldehyde dimer h2oh2co  
91 CH3OHH2O methanol water dimer ch3ohh2o  
92 H2OCH3OH water methanol dimer h2och3oh  
93 ClCN chlorocyanogen clcn  
94 ZnCl2 Zinc dichloride zncl2  
95 SiCl2 Dichlorosilylene sicl2  
96 FOO Dioxygen monofluoride radical foo  
97 ClOO chloroperoxy radical cloo  
98 ClOO+ chloroperoxy cation cloo+  
99 ClS2 Sulfur chloride cls2  
100 NF2 Difluoroamino radical nf2  
101 F2O Difluorine monoxide f2o  
102 Cl2O Dichlorine monoxide cl2o  
103 BHF2 Difluoroborane bhf2  
104 BHCl2 Borane, dichloro- bhcl2  
105 CH2CHF+ fluoroethene cation ch2chf+  
106 C2H3Cl Ethene, chloro- ch2chcl  
107 CH3CH2Cl Ethyl chloride c2h5cl  
108 CH3SiFH2 fluoromethylsilane ch3sifh2  
109 C2H5I Ethyl iodide c2h5i  
110 C4H6 Cyclobutene c822355  
111 C4H6 Methylenecyclopropane c6142730  
112 CH2CCHCH3 1,2-Butadiene butad12  
113 CH3CCCH3 2-Butyne c503173  
114 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
115 B(CH3)3 trimethylborane bme3  
116 C(CH3)3 Tert-butyl radical tbutyl  
117 CH2CH(CH3)2 Isobutyl radical isobutyl  
118 CH3CHCH2CH3 2-Butyl radical butyl2  
119 CH3CH(CH3)CH3 Isobutane isobutane  
120 SiH(CH3)3 trimethylsilane trimsi  
121 P4 Phosphorus tetramer p4  
122 C3H3N acrylonitrile ch2chcn  
123 C3H7N Cyclopropylamine cpram  
124 C3H7N Azetidine azet  
125 CH3CH(NH2)CH3 2-Propanamine pram2  
126 N(CH3)3 Trimethylamine trimeam  
127 Li2O2 dilithium dioxide li2o2  
128 B2O2 Diboron dioxide b2o2  
129 CO3 Carbon trioxide co3  
130 C2H2CO cyclopropenone c2h2co  
131 HCCCHO 2-propynal hcccho  
132 C2H2O2+ Ethanedial cation c2h2o2+  
133 H2CS3 thiocarbonic acid h2cs3  
134 C2H3NO Nitrosoethylene c2h3no  
135 C3H4O 2-Propyn-1-ol c107197  
136 C3H4O Cyclopropanone cpone  
137 C3H4O Methylketene c6004440  
138 NH2CONH2+ Urea cation urea+  
139 NH2CSNH2 Thiourea thiourea  
140 CH3COOH Acetic acid ch3cooh  
141 CH3OCHO methyl formate ch3ocho  
142 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
143 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
144 HCOOHH2O Formic acid water dimer hcoohh2o  
145 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
146 CH3CONH2 Acetamide acetamide  
147 C3H6O Propylene oxide prox  
148 C3H6S Thietane thietane  
149 C3H6S Thiirane, methyl- methiirane  
150 C2H6O2 1,2-Ethanediol ethdiol  
151 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
152 CH3COHCH3+ acetone, protonated acetoneh+  
153 CH3CHOHCH3 Isopropyl alcohol isoproh  
154 C3H7SH 1-Propanethiol prsh  
155 CH3CHSHCH3 2-Propanethiol isoprsh  
156 CH3SCH2CH3 Ethane, (methylthio)- etsme  
157 H2OCH3OCH3 water dimethylether dimer h2och3och3  
158 Na2F2 Sodium Fluoride Dimer na2f2  
159 Na2Cl2 Disodium dichloride na2cl2  
160 ClNO2 Nitryl chloride clno2  
161 N2F2 (Z)-Difluorodiazene n2f2_z  
162 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
163 CCl2O Phosgene cl2co  
164 AlF2Cl Aluminum chloride difluoride alclf2  
165 AlFCl2 Aluminum dichloride fluoride alcl2f  
166 AlCl3 Aluminum trichloride alcl3  
167 AlBr3 Aluminum Bromide albr3  
168 ClO3 Chlorine trioxide clo3  
169 BrO3- Bromate anion bro3-  
170 CF3 Trifluoromethyl radical cf3  
171 CCl3 Trichloromethyl radical ccl3  
172 PF3 Phosphorus trifluoride pf3  
173 PCl3 Phosphorus trichloride pcl3  
174 AsBr3 Arsenic tribromide asbr3  
175 CHCl3 Chloroform chcl3  
176 SiHCl3 Trichlorosilane sihcl3  
177 CHCl2I dichloroiodomethane chcl2i  
178 CHI3 Iodoform chi3  
179 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
180 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
181 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
182 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
183 C2H2Br2 1,1-dibromoethene c2h2br2  
184 CH2FCHO Fluoroacetaldehyde ch2fcho  
185 CH3COF Acetyl fluoride ch3cof  
186 CH3COCl Acetyl Chloride ch3cocl  
187 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
188 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
189 CH2CFCH3 2-fluoropropene 2fpro  
190 C3H9O+ trimethyl oxonium cation c3h9o+  
191 C5H6 1-Buten-3-yne, 2-methyl- c78808  
192 C5H6 3-Penten-1-yne, (E)- c2004695  
193 C5H6 3-Penten-1-yne, (Z)- c1574409  
194 C5H6 Cyclopropylacetylene c6746947  
195 C5H7 1,3-pentadienyl radical pdyl  
196 C5H8 1,2-Butadiene, 3-methyl- c598254  
197 C5H8 1,2-Pentadiene c591957  
198 C5H8 1,3-Butadiene, 2-methyl- c78795  
199 C5H8 1,3-Pentadiene, (E)- c2004708  
200 C5H8 2,3-Pentadiene c591968  
201 CH3CCCH2CH3 2-Pentyne 2pentyne  
202 C5H10 1-Butene, 2-methyl- c563462  
203 C5H10 2-Pentene, (E)- c646048  
204 C5H10 2-Pentene, (Z)- c627203  
205 C5H10 Cyclopentane c287923  
206 C5H11 2-Methylbut-2-yl radical c4348350  
207 C5H12 Butane, 2-methyl- buta2  
208 C5H12 Pentane pentane  
209 C5H12 Propane, 2,2-dimethyl- neopentane  
210 C2H3N3 1H-1,2,4-Triazole c288880  
211 C3H4N2 1H-Pyrazole 1hpyraz  
212 C4H5N (E)-2-Butenenitrile c627269  
213 C4H5N (Z)-2-Butenenitrile c1190767  
214 C4H5N 2H-pyrrole pyrrole2  
215 C4H5N 3H-pyrrole pyrrole3  
216 C4H5N Cyclopropanecarbonitrile c5500210  
217 CH2CHCH2CN Allylcyanide ch2chch2cn  
218 C3H6N2 3-Aminopropionitrile c151188  
219 C5H8 Spiropentane c157404  
220 C4H9N Cyclobutylamine cbam  
221 C3H10N2 1,2-Diaminopropane diampr12  
222 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
223 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
224 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
225 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
226 H2SO4 Sulfuric acid h2so4  
227 CH3C(O)OO acetyl peroxy radical ch3coo2  
228 CH3NO3 Methyl nitrate ch3no3  
229 C4H4O Furan furan  
230 C4H4O+ Furan cation furan+  
231 C4H4S Thiophene furans  
232 C3H4O2 β–Propiolactone beta  
233 C3H4O2 2-Propenoic acid propenoic2  
234 CH2CHCONH2 Acrylamide c79061  
235 CH5N3S Hydrazinecarbothioamide c79196  
236 C4H6O Furan, 2,3-dihydro- furan23h  
237 CHOCHCHCH3 2-Butenal butenal2  
238 C4H6S Thiophene, 2,3-dihydro- thiop23h  
239 C2H6N2O Urea, methyl- c598505  
240 C3H7NO Propanamide propanam  
241 C2H3OC2H5 Ethene, ethoxy- c109922  
242 C4H8O Furan, tetrahydro- thf  
243 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
244 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
245 CHOCH2CH2CH3 Butanal butanal  
246 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
247 C3H8O2 Methane, dimethoxy- c109875  
248 C3H8O2 Propylene glycol c57556  
249 C3H8S2 1,3-Propanedithiol c109808  
250 C4H10O 2-Butanol, (.+/-.)- butanol2  
251 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
252 C4H10O Propane, 2-methoxy- c598538  
253 C4H10O+ 1-Butanol cation butanol1+  
254 C2H5SC2H5 Diethyl sulfide etset  
255 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
256 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
257 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
258 FNO3 Fluorine nitrate fno3  
259 ClFO3 Perchloryl fluoride clfo3  
260 SO2Cl2 Sulfuryl chloride so2cl2  
261 F3NO Nitrogen trifluoride oxide f3no  
262 F3PO Phosphoryl fluoride pf3o  
263 Cl3PO Phosphoryl chloride pcl3o  
264 CF4 Carbon tetrafluoride cf4  
265 SiF4 Silicon tetrafluoride sif4  
266 CFCl3 Trichloromonofluoromethane cfcl3  
267 CCl4+ Carbon tetrachloride cation ccl4+  
268 SiCl4 Silane, tetrachloro- sicl4  
269 CF3I trifluoroiodomethane cf3i  
270 CBr3I tribromoiododmethane cbr3i  
271 CHClCCl2 Trichloroethylene chclccl2  
272 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
273 HSO3F Fluorosulfonic acid hso3f  
274 CHClCCHCl 1,3-dichloroallene chclcchcl  
275 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
276 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
277 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
278 NH3BCl3 Amminetrichloroboron nh3bcl3  
279 C3H5ClO Oxirane, (chloromethyl)- c106898  
280 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
281 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
282 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
283 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
284 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
285 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
286 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
287 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
288 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
289 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
290 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
291 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
292 C4H9F 1-fluorobutane butaf1  
293 CH3CHFCH2CH3 2-fluorobutane butaf2  
294 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
295 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
296 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
297 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
298 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
299 C6H6 2,4-Hexadiyne hexadiyne  
300 C6H6 3,4-Dimethylenecyclobutene cb34m  
301 C6H6+ Benzene cation c6h6+  
302 C6H8 (E)-hexa-1,3,5-triene c821078  
303 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
304 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
305 C6H8 1,3-Cyclohexadiene cyhexadiene13  
306 C6H8 3-Methylenecyclopentene c930267  
307 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
308 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
309 C6H10 1,3-Hexadiene, (E)- hexdi13e  
310 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
311 C6H10 1,4-Hexadiene, (E)- hexdi14t  
312 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
313 C6H10 1-Butyne, 3,3-dimethyl- c917920  
314 C6H10 1-Hexyne hexyne1  
315 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
316 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
317 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
318 C6H10 2-Hexyne c764352  
319 C6H10 Cyclopentene, 1-methyl- c693890  
320 C6H10 Cyclopentene, 3-methyl- c1120623  
321 C6H10 Cyclopentene, 4-methyl- c1759815  
322 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
323 C6H12 (E)-3-methylpent-2-ene c616126  
324 C6H12 (Z)-3-methylpent-2-ene c922623  
325 C6H12 2,3-dimethyl-but-2-ene tmeet  
326 C6H12 3-methylenepentane c760214  
327 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
328 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
329 C6H12 Cyclopentane, methyl- c96377  
330 C6H12 Ethylcyclobutane c4806615  
331 C6H14 Butane, 2,2-dimethyl- buta22  
332 C6H14 Hexane hexane  
333 C6H14 Pentane, 2-methyl- penta2  
334 C6H14 Pentane, 3-methyl- penta3  
335 C4N2 2-Butynedinitrile c4n2  
336 C3H3N3 1,3,5-Triazine triazine135  
337 CH3N5 5-Aminotetrazole c4418615  
338 C4H4N2 1,3-Diazine diazine13  
339 C4H4N2 Pyridazine pyridazine  
340 C4H4N2 Succinonitrile c110612  
341 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
342 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
343 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
344 C5H5N E-2,4-pentadienenitrile bdcn  
345 C5H5N Pyridine pyridine  
346 C4H6N2 1H-Imidazole, 2-methyl- c693981  
347 C5H7N (E)-2-Pentenenitrile c26294984  
348 C5H7N (E)-3-Pentenenitrile c16529661  
349 C5H7N (Z)-2-Pentenenitrile c25899507  
350 C5H7N 1H-Pyrrole, 1-methyl- c96548  
351 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
352 C5H9N Butanenitrile, 2-methyl- c18936179  
353 C5H9N Pentanenitrile c110598  
354 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
355 C5H11N Cyclopentanamine cypentam  
356 C4H12N2 1,2-Butanediamine c4426486  
357 C4H12N2 2-Methyl-1,2-propanediamine c811938  
358 Li2CO3 Lithium Carbonate li2co3  
359 N2O4 Dinitrogen tetroxide n2o4  
360 C4H4O2 2(5H)-Furanone furanone  
361 C4H4O2 2-Oxetanone, 4-methylene- c674828  
362 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
363 C3H4S3 1,3-Dithiolane-2-thione c822388  
364 C4H5NO 3-Methylisoxazole isox3m  
365 C4H5NO Isoxazole, 5-methyl- c5765446  
366 C4H5NS 4-Methylthiazole c693958  
367 C5H6S Thiophene, 2-methyl- c554143  
368 C5H6S Thiophene, 3-methyl- c616444  
369 C4H6O2 2-Propenoic acid, methyl ester c96333  
370 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
371 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
372 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
373 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
374 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
375 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
376 CH6N4S Carbonothioic dihydrazide thiacarb  
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 3-Ethylthio-1-propene c5296628  
403 C5H10S Cyclopentanethiol c1679078  
404 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
405 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
406 C4H10O2 1,1-Dimethoxyethane c534156  
407 C4H10O2 1,3-Butanediol budiol13  
408 C4H10O2 1,4-Butanediol budiol14  
409 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
410 C4H10OS Diethyl sulfoxide c70291  
411 C4H10S2 1,4-Butanedithiol budisl14  
412 C4H11NO Diethylhydroxylamine c3710847  
413 C5H12O 1-Butanol, 2-methyl- c137326  
414 C5H12O 1-Butanol, 3-methyl- c123513  
415 C5H12O 1-Pentanol pentanol1  
416 C5H12O 2-Butanol, 3-methyl- c598754  
417 C5H12O 2-Pentanol peol2  
418 C5H12O Butane, 1-methoxy- meobu  
419 C5H12O Propane, 1-ethoxy- proet  
420 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
421 C5H12S 1-Butanethiol, 2-methyl- c1878188  
422 C5H12S 1-Butanethiol, 3-methyl- c541311  
423 C5H12S 1-Pentanethiol c110667  
424 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
425 C5H12S 2-Butanethiol, 2-methyl- c1679090  
426 C5H12S 2-Butanethiol, 3-methyl- c2084186  
427 C5H12S Butane, 1-(methylthio)- c628295  
428 C5H12S Ethyl propyl sulfide c4110503  
429 C5H12S Propane, 2-(ethylthio)- c5145993  
430 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
431 CF3CN Acetonitrile, trifluoro- cf3cn  
432 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
433 B2F4 Diboron tetrafluoride b2f4  
434 C2F4 Tetrafluoroethylene c2f4  
435 C2F4+ Tetrafluoroethylene cation c2f4+  
436 C2FCl3 fluorotrichloroethene c2fcl3  
437 C2Cl4 Tetrachloroethylene c2cl4  
438 PCl5 Phosphorus pentachloride pcl5  
439 SbCl5 Antimony pentachloride sbcl5  
440 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
441 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
442 C4H8Cl2 1,4-Dichlorobutane c110565  
443 C4H8Cl2 Butane, 1,2-dichloro- c616217  
444 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
445 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
446 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
447 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
448 C5H11Cl Pentane, 1-chloro- pencl1  
449 C7H8 cycloheptatriene cht  
450 C7H8 Quadricyclane qucy  
451 C7H16 3-methylhexane hex3m  
452 C6H7N 2-Methylpyridine mp  
453 C6H5NH2 aniline aniline  
454 N2O5 Dinitrogen pentoxide n2o5  
455 C6H5O phenoxy radical phenoxy  
456 C5H5NO 2(1H)-Pyridinone c72762006  
457 C5H5NO 2(3H)-Pyridinone c9000048  
458 C5H5NO 2(5H)-Pyridinone c9000037  
459 C5H5NO 2-Pyridinol c109104  
460 C5H5NO 3(2H)-Pyridinone c9000004  
461 C5H5NO 3(4H)-Pyridinone c9000026  
462 C5H5NO 3(6H)-Pyridinone c9000015  
463 C5H5NO 3-Pyridinol c109002  
464 C5H5NO 4(1H)-Pryidinone c9000060  
465 C5H5NO 4(3H)-Pryidinone c9000059  
466 C5H5NO 4-Pyridinol c626642  
467 C6H5OH phenol phenol  
468 C6H6O 2,4-Cyclohexadienone c24599573  
469 C6H5SH Benzenethiol phsh  
470 C4H8O2S Sulfolane sulfolane  
471 CH(C2H3)3 trivinyl methane tvm  
472 C6H12O hexanal c6h12o  
473 CF3COCl trifluoroacetyl chloride cf3cocl  
474 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
475 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
476 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
477 CCl3CHCl2 pentachloroethane ccl3chcl2  
478 CH3C6H4CH3 meta-xylene mxylene  
479 CH3C6H4CH3 paraxylene pxylene  
480 C8H18 Octane c8h18  
481 C4O4-- squarate dianion c4o4--  
482 C4H4N2O2 Uracil uracil  
483 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
484 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
485 IF7 Iodine heptafluoride if7  
486 C6H4F2 metadifluorobenzene mdfb  
487 C6N4- tetracyanoethylene anion tcne-  
488 Fe(CO)5 Iron pentacarbonyl ipc  
489 Fe(C5H5)2 ferrocene fecp2  
490 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
491 C12H8 Acenaphthylene acenaph  
492 C14H10 Phenanthrene phenanthrene  
493 C18H12 Tetracene tetracene  
494 C24H12 Coronene coronene