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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 B3LYP /LANL2DZ

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count Species Name State Conformation
1 D Deuterium atom 1SKh
2 H Hydrogen atom 1SKh
3 H- Hydrogen atom anion 2SKh
4 H+ Hydrogen atom cation  Kh
5 D2 Deuterium diatomic 1ΣgD∞h
6 H2 Hydrogen diatomic 1ΣgD∞h
7 H2- hydrogen diatomic anion 2Σu+D∞h
8 H2+ Hydrogen cation 2Σg+D∞h
9 HD Deuterium hydride 1ΣgD∞h
10 H3+ hydrogen trimer cation 1A1'D3h
11 HeH+ Helium hydride cation 1ΣC∞v
12 Li Lithium atom 2SKh
13 Li- Lithium atom anion 1SKh
14 Li+ Lithium atom cation 1SKh
15 Na Sodium atom 2SKh
16 Na- Sodium atom anion 1SKh
17 K Potassium atom 2SKh
18 K- Potassium atom anion 1SKh
19 K+ Potassium atom cation 1SKh
20 Cu Copper atom 2SKh
21 Cu- Copper atom anion 1SKh
22 Cu+ Copper atom cation 1SKh
23 LiH Lithium Hydride 1ΣC∞v
24 LiH- lithium hydride anion 2ΣC∞v
25 LiH+ lithium hydride cation 2ΣC∞v
26 NaH sodium hydride 1ΣC∞v
27 NaH- sodium hydride anion 2ΣC∞v
28 NaH+ sodium hydride cation 2ΣC∞v
29 KH Potassium hydride 1ΣC∞v
30 KH+ Potassium hydrogen cation 2ΣC∞v
31 CuH Copper monohydride 1ΣC∞v
32 Be Beryllium atom 1SKh
33 Be- Beryllium atom anion 2PKh
34 Be+ Beryllium atom cation 2SKh
35 Mg Magnesium atom 1SKh
36 Mg- Magnesium atom anion 2PKh
37 Mg+ Magnesium atom cation 2SKh
38 Ca Calcium atom 1SKh
39 Ca- Calcium atom anion 2DKh
40 Ca+ Calcium atom cation 2SKh
41 Zn Zinc atom 1SKh
42 BeH beryllium monohydride 2ΣC∞v
43 BeH- berylium monohydride anion 1ΣC∞v
44 BeH+ beryllium monohydride cation 1ΣC∞v
45 MgH magnesium monohydride 2ΣC∞v
46 MgH- magnesium monohydride anion 1ΣC∞v
47 MgH+ magnesium monohydride cation 1ΣC∞v
48 CaH Calcium monohydride 2ΣC∞v
49 CaH+ Calcium monohydride cation 2ΣC∞v
50 TiH Titanium monohydride 4ΦC∞v
51 ZnH Zinc monohydride 2ΣC∞v
52 ZnH+ Zinc, protonated   
53 BeH2 beryllium dihydride 1ΣgD∞h
54 BeH2+ Beryllium dihydride cation 2ΣC∞v
55 BeH2+ Beryllium dihydride cation 2ΣuD∞h
56 BeH2+ Beryllium dihydride cation   
57 MgH2 magnesium dihydride 1ΣgD∞h
58 CaH2 Calcium Hydride 1ΣgD∞h
59 ZnH2 Zinc hydride 1ΣgD∞h
60 B Boron atom 2PKh
61 B Boron atom 4PKh
62 B- Boron atom anion 3PKh
63 B+ Boron atom cation 1SKh
64 Al Aluminum atom 2PKh
65 Al- Aluminum atom anion 3PKh
66 Al+ Aluminum atom cation 1SKh
67 Sc Scandium atom 2DKh
68 Sc+ Scandium cation 3DKh
69 Ga Gallium atom 2P 
70 Ga- Gallium atom anion 3POh
71 Ga+ Gallium atom cation 1S 
72 BH Boron monohydride 1ΣC∞v
73 BH Boron monohydride 3ΠC∞v
74 BH- boron monohydride anion 2ΠC∞v
75 BH- boron monohydride anion 4ΣC∞v
76 BH+ boron monohydride cation 2ΣC∞v
77 AlH aluminum monohydride 1ΣC∞v
78 AlH- aluminum monohydride anion 2ΠC∞v
79 AlH+ aluminum monohydride cation 2ΣC∞v
80 ScH Scandium monohydride 1ΣC∞v
81 ScH+ Scandium monohydride cation 2ΣC∞v
82 GaH Gallium monohydride 1ΣC∞v
83 GaH+ Gallium monohydride cation 2ΣC∞v
84 BH2 boron dihydride 2A1C2v
85 BH2- boron dihydride anion 3B1C2v
86 BH2- boron dihydride anion 1A1C2v
87 BH2+ Boron dihydride cation 1ΣgD∞h
88 AlH2 aluminum dihydride 2A1C2v
89 AlH2- aluminum dihydride anion 1A1C2v
90 AlH2+ aluminum dihydride cation 1ΣgD∞h
91 BH3 boron trihydride 1A1'D3h
92 BH3- boron trihydride anion 2A2"D3h
93 BH3+ boron trihydride cation 2E'D3h
94 BH3+ boron trihydride cation 2B2C2v
95 BH3+ boron trihydride cation  C2v
96 AlH3 aluminum trihydride 1A1'D3h
97 AlH3- aluminum trihydride anion 2A2"D3h
98 AlH3- aluminum trihydride anion  C3v
99 AlH3+ aluminum trihydride cation 2ED3h
100 AlH3+ aluminum trihydride cation 2A1C2v
101 ScH3 Scandium trihydride 1A1'D3h
102 ScH3 Scandium trihydride 1A1C3v
103 GaH3 Gallium trihydride 1A1'D3h
104 BH4 borohydride 2B2C2v
105 BH4- borohydride anion 1A1Td
106 AlH4- Aluminum tetrahydride anion 1A1Td
107 C Carbon atom 3P0Kh
108 C Carbon atom 3P1Kh
109 C- Carbon atom anion 4SKh
110 C- Carbon atom anion 2DKh
111 C+ Carbon atom cation 2PKh
112 Si Silicon atom 3PKh
113 Si Silicon atom 1SKh
114 Si- Silicon atom anion 4SKh
115 Si+ Silicon atom cation 2PKh
116 Ti Titanium atom 3FKh
117 Ge Germanium atom 3PKh
118 Ge- Germanium anion 4SKh
119 Ge+ Germanium cation 2PKh
120 Sn Tin atom   
121 Sn+ Tin cation   
122 CH Methylidyne 2Π1/2C∞v
123 CH Methylidyne 4Σ-C∞v
124 CH- methylidyne anion 3ΣC∞v
125 CH+ Methylidyne cation 1ΣC∞v
126 SiH Silylidyne 2ΠC∞v
127 SiH- silicon monohydride anion 3ΣC∞v
128 SiH+ silicon monohydride cation 1ΣC∞v
129 GeH germylidene 2ΠC∞v
130 GeH+ Germaniun monohyrdide cation 1ΣC∞v
131 CH2 Methylene 3B1C2v
132 CH2 Methylene 3ΣGD∞h
133 CH2 Methylene 1A1C2v
134 CH2- methylene anion 2B1C2v
135 CH2+ methylene cation 2A1C2v
136 CH2+ methylene cation 2ΠD∞h
137 SiH2 silicon dihydride 1A1C2v
138 SiH2 silicon dihydride 3B1C2v
139 SiH2- silicon dihydride anion 2B1C2v
140 SiH2+ silicon dihydride cation 2A1C2v
141 GeH2 germylene 1A1C2v
142 GeH2- germylene anion 2B1C2v
143 CH3 Methyl radical 2A1D3h
144 CH3- methyl anion 1A1C3v
145 CH3+ methyl cation 1A1'D3h
146 SiH3 Silyl radical 2A1C3v
147 SiH3- Silyl anion 1A1C3v
148 SiH3+ Silyl cation 1A1'D3h
149 GeH3 Germyl radical 2A1C3v
150 GeH3+ germyl cation 1A1'D3h
151 CD4 methane-d4 1A1Td
152 CH2D2 methane-d2 1A1C2v
153 CH3D methane-d 1A1C3v
154 CH4 Methane 1A1Td
155 CH4- Methane anion 2A1Td
156 CH4+ Methane cation 2B1C2v
157 CH4+ Methane cation 2T2Td
158 CH4+ Methane cation 2B2D2d
159 CHD3 methane-d3 1A1C3v
160 SiH2D2 silane-d2   
161 SiH4 Silane 1A1Td
162 GeH4 Germane 1A1Td
163 SnH4 Stannane   
164 SiH5+ Silane, protonated   
165 N Nitrogen atom 4SKh
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 3Σ-C∞v
178 NH Imidogen 1Σ+C∞v
179 NH- Imidogen anion 2ΠC∞v
180 NH+ imidogen cation 2ΠC∞v
181 PH phosphorus monohydride 3Σ-C∞v
182 PH phosphorus monohydride 1ΔC∞v
183 PH- phosphorus monohydride anion 2ΠC∞v
184 PH+ phosphorus monohydride cation 2ΠC∞v
185 AsH Arsenic monohydride 3ΣC∞v
186 AsH Arsenic monohydride 1ΣC∞v
187 AsH+ Arsenic monohydride cation 2ΠC∞v
188 SbH Antimony monohydride   
189 ND2 Amidogen-d2 2B1C2v
190 NH2 Amino radical 2B1C2v
191 NH2- amino anion 1A1C2v
192 NH2+ Amino cation 3B1C2v
193 NH2+ Amino cation 1A1C2v
194 PH2 Phosphino radical 2B1C2v
195 PH2- Phosphino anion 1A1C2v
196 PH2+ Phosphino cation 1A1C2v
197 AsH2 Arsenic dihydride 2A1C2v
198 AsH2+ Arsenic dihydride cation 1A1C2v
199 ND3 Ammonia-d3 1A1C3v
200 NH3 Ammonia 1A1C3v
201 NH3- Ammonia anion 2A1C3v
202 NH3+ ammonia cation 2A2"D3h
203 PH3 Phosphine 1A1C3v
204 PH3+ Phosphine cation 2A1C3v
205 AsH3 Arsine 1A1C3v
206 AsH3+ Arsine cation 2A1C3v
207 SbH3 Stibine   
208 AsH4+ Arsonium   
209 NH4 Ammonium radical   
210 NH4+ ammonium cation 1A1Td
211 PH4 Phosphoranyl radical   
212 PH4+ phosphonium cation   
213 O Oxygen atom 3SKh
214 O- Oxygen atom anion 2PKh
215 O+ Oxygen atom cation 4SKh
216 S Sulfur atom 3PKh
217 S Sulfur atom   
218 S- Sulfur atom anion 2PKh
219 S+ Sulfur atom cation 4SKh
220 Se Selenium atom 3PKh
221 Se- Selenium atom anion 2PKh
222 Se+ Selenium atom cation 4SKh
223 Te Tellurium atom   
224 Te+ Tellurium atom cation   
225 DO Hydroxyl-d 2ΠC∞v
226 OH Hydroxyl radical 2ΠC∞v
227 OH- hydroxide anion 1ΣC∞v
228 OH+ hydoxyl cation 3ΣC∞v
229 OH+ hydoxyl cation 1ΣC∞v
230 DS Mercapto-d 2ΠC∞v
231 HS Mercapto radical 2ΠC∞v
232 HS- mercapto anion 1ΣC∞v
233 HS+ sulfur monohydride cation 3ΣC∞v
234 CrH Chromium hydride 6ΣC∞v
235 CrH+ Chromium hydride cation 5ΣC∞v
236 HSe Selenium monohydride 2ΠC∞v
237 HSe- selenium monohydride anion 1ΣC∞v
238 HSe+ selenium monohydride cation 3ΣC∞v
239 HSe+ selenium monohydride cation 1ΣC∞v
240 TeH Telluryl radical   
241 D2O Deuterium oxide 1A1C2v
242 H2O Water 1A1C2v
243 H2O- water anion 2A1C2v
244 H2O- water anion 2A'Cs
245 H2O+ water cation 2B1C2v
246 HDO Water-d1 1A1C2v
247 D2S Hydrogen sulfide-d2 1A1C2v
248 H2S Hydrogen sulfide 1A1C2v
249 H2S- Hydrogen sulfide anion 2A'Cs
250 H2S+ Hydrogen sulfide cation 2B1C2v
251 H2Se Hydrogen selenide 1A1C2v
252 H2Se+ Hydrogen selenide cation 2B1C2v
253 H2Te Hydrogen Telluride   
254 H3O+ hydronium cation 1A1C3v
255 H3S+ Sulfonium cation 1A1C3v
256 H3Se+ Hydrogen Selenide, protonated 1A1C3v
257 F Fluorine atom 2PKh
258 F- Fluorine atom anion 1SKh
259 F+ Fluorine atom cation 3SKh
260 F+ Fluorine atom cation 1DKh
261 Cl Chlorine atom 2PKh
262 Cl- Chlorine atom anion 1SKh
263 Cl+ Chlorine atom cation 3PKh
264 Cl+ Chlorine atom cation 1DKh
265 Br Bromine atom 2PKh
266 Br- Bromine atom anion 1SKh
267 Br+ Bromine atom cation 3PKh
268 I Iodine atom 2PKh
269 I- Iodine atom anion 1SKh
270 I+ Iodine atom cation 3PKh
271 DF Hydrofluoric acid-d 1ΣC∞v
272 HF Hydrogen fluoride 1ΣC∞v
273 HF- hydrogen fluoride anion 2ΣC∞v
274 HF+ hydrogen fluoride cation 2ΠC∞v
275 DCl Hydrochloric acid-d 1ΣC∞v
276 HCl Hydrogen chloride 1ΣC∞v
277 HCl- hydrogen chloride anion 2ΣC∞v
278 HCl+ hydrogen chloride cation 2ΠC∞v
279 HBr hydrogen bromide 1ΣC∞v
280 HBr- hydrogen bromide anion 2ΣC∞v
281 HBr+ hydrogen bromide cation 2ΠC∞v
282 HI Hydrogen iodide 1ΣC∞v
283 H2F+ dihydrogen fluoride cation 1A1C2v
284 H2Cl+ dihydrogen monochloride cation 1A1C2v
285 H2Br+ protonated hydrogen bromide 2A1C2v
286 H2I+ Iodonium   
287 Ne Neon atom 1SKh
288 Ne Neon atom   
289 Ne- Neon atom anion 2SKh
290 Ne+ Neon atom cation 2PKh
291 Ar Argon atom 1SKh
292 Ar- Argon atom anion 2SKh
293 Ar+ Argon atom cation 2PKh
294 Kr Krypton atom 1SKh
295 Kr+ Krypton cation 2PKh
296 Xe Xenon atom 1SKh
297 HeLi+ Helium Lithium cation   
298 NeH neon hydrogen 2ΣC∞v
299 NeH+ neon hydrogen cation 1ΣC∞v
300 ArH+ Argon hydride cation 1ΣC∞v
301 KrH+ Protonated Krypton 1ΣC∞v
302 XeH+ Xenon, protonated 1ΣC∞v
303 H2Ar H2 Ar dimer 1ΣC∞v
304 Li2 Lithium diatomic 1ΣgD∞v
305 Li2- lithium diatomic anion 2ΣuD∞h
306 Li2+ lithium diatomic cation 2ΣgD∞h
307 NaLi lithium sodium 1ΣC∞v
308 NaLi- lithium sodium anion 2ΣC∞v
309 NaLi+ lithium sodium cation 2ΣC∞v
310 LiK Lithium Potassium 1ΣC∞v
311 Na2 Sodium diatomic 1ΣgD∞h
312 Na2- sodium diatomic anion 2ΣuD∞h
313 Na2+ sodium diatomic cation 2ΣgD∞h
314 NaK Sodium Potassium 1ΣC∞v
315 NaK+ Sodium Potassium diatomic cation 1
316 K2 Potassium diatomic 1ΣgD∞h
317 Cu2 Copper diatomic 1ΣgD∞h
318 LiBe Lithium Beryllium 2ΣC∞v
319 LiMg Lithium magnesium 2ΣC∞v
320 NaBe Sodium Beryllium 2ΣC∞v
321 NaMg Sodium Magnesium 2ΣC∞v
322 Be2 Beryllium diatomic 1ΣgD∞h
323 Be2 Beryllium diatomic 3ΠgD∞h
324 Be2- Beryllium diatomic anion 2ΠuD∞h
325 Be2+ Beryllium diatomic cation 2ΣuD∞h
326 BeMg Beryllium Magnesium 1ΣC∞v
327 Mg2 Magnesium diatomic 1ΣgD∞h
328 Mg2- magnesium diatomic anion 2ΠUD∞h
329 Mg2+ magnesium diatomic cation 2ΣuD∞h
330 Ca2 Calcium diatomic 1ΣGD∞h
331 LiB Lithium boride 3ΠC∞v
332 LiAl Lithium Aluminum   
333 NaAl Sodium aluminum 1ΣC∞v
334 BeB Beryllium monoboride 2ΠC∞v
335 B2 Boron diatomic 3ΣgD∞h
336 B2 Boron diatomic 1ΣgD∞h
337 B2 Boron diatomic 5ΣuD∞h
338 B2- Boron diatomic anion 4ΣgD∞h
339 B2+ Boron diatomic cation 2ΠD∞h
340 BAl Boron Aluminum 3ΣC∞v
341 Al2 Aluminum diatomic 3ΣgD∞h
342 Al2 Aluminum diatomic 1ΣgD∞h
343 Al2- aluminum diatomic anion 4ΣgD∞h
344 Al2+ aluminum diatomic cation 2ΣgD∞h
345 BGa Boron Gallium 3ΣC∞v
346 AlGa Aluminum Gallium 3ΣC∞v
347 AlGa Aluminum Gallium 1ΣC∞v
348 Ga2 Gallium diatomic 3Piu 
349 HBBH Diborane(2) 3ΣGD∞h
350 LiBH4 Lithium borohydride 1A1C3v
351 B2H4 Diborane(4) D2d 1A1D2d
352 HBHHBH Diborane(4) C2V 1A1C2v
353 B2H6 Diborane 1AgD2h
354 B2H6+ Diborane cation   
355 Al2H6 dialane 1AGD2h
356 Ga2H6 digallane 1AGD2h
357 LiC Lithium Carbide 4ΣC∞v
358 BeC Beryllium Carbide 3Σ-C∞v
359 BeC Beryllium Carbide   
360 CaC Calcium monocarbide   
361 BC boron monocarbide 4Σ-C∞v
362 BC boron monocarbide 2ΠC∞v
363 BC- boron monocarbide anion 3ΠuC∞v
364 BC- boron monocarbide anion 1Σg+C∞v
365 BC+ boron monocarbide cation 3ΣC∞v
366 BC+ boron monocarbide cation 1ΣC∞v
367 AlC Aluminum carbide 4ΣC∞v
368 BSi Boron silicide 4ΣC∞v
369 BSi Boron silicide 2ΣC∞v
370 C2 Carbon diatomic 1Σg+D∞h
371 C2 Carbon diatomic 3ΠuD∞h
372 C2- carbon diatomic anion 2ΣgD∞h
373 C2+ carbon diatomic cation 4ΣgD∞h
374 C2+ carbon diatomic cation 2ΠD∞h
375 SiC silicon monocarbide 3ΣC∞v
376 SiC silicon monocarbide 1ΣC∞v
377 SiC- silicon monocarbide anion 2ΣgC∞v
378 SiC+ silicon monocarbide cation 2ΠC∞v
379 Si2 Silicon diatomic 3ΣgD∞h
380 Si2 Silicon diatomic 1ΣgD∞h
381 Si2- silcon diatomic anion 2ΣgD∞h
382 Si2+ silcon diatomic cation 2ΠD∞h
383 GeC Germanium monocarbide 1ΣC∞v
384 GeC Germanium monocarbide   
385 SiGe Silicon Germanium   
386 Ge2 Germanium diatomic 3ΣgD∞h
387 Ge2 Germanium diatomic 1ΣGD∞h
388 C2H Ethynyl radical 2ΣC∞v
389 C2H- Ethynyl anion 1ΣC∞v
390 C2H+ Ethynyl cation 3ΠC∞v
391 C2H+ Ethynyl cation 1ΣC∞v
392 ZnCH2 Zinc methylene 3B1C2v
393 ZnCH2 Zinc methylene 1A1C2v
394 ZnCH2 Zinc methylene 1A'Cs
395 C2H2 Acetylene 1ΣgD∞h
396 C2H2+ acetylene cation 2ΠuD∞h
397 C2H2+ acetylene cation   
398 CCH2 vinylidene 1A1C2v
399 CCH2 vinylidene 3B2C2v
400 H2CC- vinylidene anion   
401 HCCH- acetylene anion   
402 HCCH- acetylene anion   
403 Si2H2 disilyne   
404 Si2H2 disilyne   
405 Si2H2 disilyne   
406 Si2H2 disilyne   
407 CH3Li methyl lithium 1A1C3v
408 CuCH3 monomethyl copper 1A1C3v
409 ZnCH3 Zinc monomethyl 2A1C3v
410 CH2BH methyleneborane 1A1C2v
411 C2H3 vinyl 2A'Cs
412 C2H3- vinyl anion 1A'Cs
413 C2H3+ vinyl cation 1A1C2V bridging H
414 C2H3+ vinyl cation 1A1C2V HCCH2
415 C2H4 Ethylene 1AgD2h
416 C2H4- Ethylene anion 2B2gD2h
417 C2H4- Ethylene anion 2AgC2h
418 C2H4+ Ethylene cation 2B3uD2h
419 C2H4+ Ethylene cation 2B3D2
420 CH3CH methylmethylene 3A"Cs
421 CH2SiH2 silaethylene 1A1C2v
422 Si2H4 Disilene   
423 Si2H4 Disilene   
424 Si2H4 Disilene   
425 CH3BH2 methylborane 1A'Cs
426 C2H5 Ethyl radical 2A'Cs
427 C2H5- Ethyl anion 1A'Cs
428 C2H5+ Ethyl cation 1A1C2v
429 C2H5+ Ethyl cation 1A'Cs
430 C2H6 Ethane 1A1gD3d
431 C2H6 Ethane 1A1'D3h
432 C2H6+ ethane cation 2BgC2h
433 C2H6+ ethane cation 2AgCi
434 CH3SiH3 methyl silane 1A1C3
435 Si2H6 disilane 1EuD3d
436 GeH3CH3 methyl germane 1A1C3v
437 C2H7+ Ethane, protonated 1AC2
438 LiN Lithium Nitride 3ΣC∞v
439 LiN Lithium Nitride 1ΣC∞v
440 LiN+ Lithium Nitride cation 4ΣC∞v
441 LiP Lithium monophosphide   
442 LiP Lithium monophosphide   
443 BeN Beryllium mononitride 4ΣC∞v
444 BeN Beryllium mononitride 2ΠC∞v
445 BeN- Beryllium mononitride anion 1ΣC∞v
446 BeN+ Beryllium mononitride cation 3ΣC∞v
447 BeN+ Beryllium mononitride cation 1ΣC∞v
448 MgN Magnesium Nitride   
449 MgN Magnesium Nitride   
450 BN- boron nitride anion 2ΣC∞v
451 AlN- aluminum mononitride anion 2ΣC∞v
452 AlN+ aluminum mononitride cation 2ΠC∞v
453 BP Boron monophosphide 3ΠC∞v
454 BP Boron monophosphide 1ΣC∞v
455 AlP Aluminum monophosphide 3ΣC∞v
456 AlP Aluminum monophosphide 3ΠC∞v
457 AlP Aluminum monophosphide 1ΣC∞v
458 GaN Gallium mononitride 3ΠC∞v
459 GaN Gallium mononitride 1ΣC∞v
460 GaP Gallium monophosphide 3ΣC∞v
461 GaP Gallium monophosphide 1ΣC∞v
462 GaAs Gallium arsenide 3Π 
463 GaAs Gallium arsenide 1Σ 
464 BN boron nitride 3ΠC∞v
465 BN boron nitride 1ΣC∞v
466 BN+ boron nitride cation 2ΠC∞v
467 AlN Aluminum nitride 3ΠiC∞v
468 AlN Aluminum nitride 1ΣC∞v
469 CN Cyano radical 2ΣC∞v
470 CN- cyanide anion 1ΣC∞v
471 CN+ Cyano cation 1ΣC∞v
472 CP Carbon monophosphide 2ΣC∞v
473 CP- carbon monophosphide anion 1ΣC∞v
474 CP+ carbon monophosphide cation 3ΣC∞v
475 CP+ carbon monophosphide cation 1ΣC∞v
476 SiN- silicon mononitride anion 1ΣC∞v
477 SiN+ silicon mononitride cation 3ΠC∞v
478 SiP Silicon monophosphide 2ΠC∞v
479 SiP- Silicon monophosphide anion 1ΣC∞v
480 SiP+ Silicon monophosphide cation 3ΣC∞v
481 SiP+ Silicon monophosphide cation 1ΣC∞v
482 N2 Nitrogen diatomic 1ΣgD∞h
483 N2 Nitrogen diatomic   
484 N2- nitrogen diatomic anion 2ΠgD∞h
485 N2+ diatomic nitrogen cation 2ΣgD∞h
486 PN Phosphorus mononitride 1ΣC∞v
487 PN- phosphorus nitride anion 2ΠC∞v
488 PN+ phosphorus nitride cation 2ΠC∞v
489 P2 Phosphorus diatomic 1ΣgD∞h
490 P2- phosphorus diatomic anion 2ΠgD∞h
491 P2+ phosphorus diatomic cation 2ΠUD∞h
492 AsN Arsenic mononitride 1ΣC∞v
493 AsP Arsenic monophosphide 1ΣC∞v
494 As2 Arsenic diatomic 1ΣgD∞h
495 HNB hydrogen nitrogen boron 2ΣC∞v
496 HNC hydrogen isocyanide 1ΣC∞v
497 HCN Hydrogen cyanide 1ΣC∞v
498 HCN- Hydrogen cyanide anion 2A'Cs
499 HCN+ hydrogen cyanide cation 2ΠC∞v
500 HNC+ hydrogen isocyanide cation   
501 HCP Phosphaethyne 1ΣC∞v
502 HCP+ Phosphaethyne cation   
503 NNH Dinitrogen monohydride 2A'Cs
504 NNH+ Dinitrogen monohydride cation 1ΣC∞v
505 HPO Hydrogen phosphorus oxide 1A'Cs
506 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
507 LiNH2 lithium amide   
508 HBNH Boranimine 1ΣC∞v
509 CNH2 Aminomethylidyne radical 2B2C2v
510 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
511 H2CN Dihydrogen cyanide radical 2B2C2v
512 H2CN+ hydrocyanonium cation 1A1C2v
513 HCNH methyleneazane 2A'CS cis
514 HCNH methyleneazane 2A'CS trans
515 HCNH+ N-protonated HCN 1ΣC∞v
516 H2NN Isodiazene   
517 N2H2 (E)-diazene 1AgC2h
518 N2H2 (Z)-Diazene 1A1C2v
519 N2H2+ trans-diazene cation 2AGC2h
520 CH2NH Methanimine 1A'Cs
521 CH2NH+ Methanimine cation   
522 CHNH2 aminomethylene   
523 CHNH2+ Aminocarbene cation   
524 CH2PH Phosphaethene 1A'Cs
525 BH2NH2 Boranamine   
526 CH2NH2+ methyleneamine cation 1A1C2v
527 N2H4 Hydrazine 1AC2
528 N2H4+ hydrazine cation 2AGC2h
529 P2H4 Diphosphine 1AC2
530 CH3NH2 methyl amine 1A'Cs
531 CH3NH2+ methyl amine cation 2A'Cs
532 CH3PH2 Methyl phosphine 1A'Cs
533 SiH3NH2 Silane, amino   
534 N2H5+ protonated hydrazine 1A'Cs
535 BH3PH3 borane phosphine   
536 BH3NH3 borane ammonia 1A1C3v
537 CH3NH3 methyl ammonium radical 2A1C3v
538 CH3NH3+ protonated methylamine 1A1C3v
539 CH3PH3+ methyl phosphine, protonated 1A1C3v
540 NH3NH3 Ammonia Dimer 1AgC2h
541 NH3NH3 Ammonia Dimer 1A'Cs
542 N2H7+ ammonia ammonium dimer   
543 LiO lithium oxide 2ΣC∞v
544 LiO- lithium oxide anion 1ΣC∞v
545 LiO- lithium oxide anion 3ΣC∞v
546 LiO+ lithium oxide cation 3ΣC∞v
547 LiO+ lithium oxide cation 1ΣC∞v
548 LiS Lithium monosulfide 2ΠC∞v
549 LiS+ Lithium sulfide cation 3ΣC∞v
550 NaO sodium monoxide 2ΣC∞v
551 NaO- sodium oxide anion 1ΣC∞v
552 NaO+ sodium oxide cation 3ΣC∞v
553 KO Potassium monoxide 2ΣC∞v
554 KO+ Potassium monoxide cation 3ΣC∞v
555 NaS Sodium sulfide 2ΠC∞v
556 CuO Copper Monoxide 2ΠC∞v
557 LiSe Lithium monoselenide   
558 BeO beryllium oxide 1ΣC∞v
559 BeO- Beryllium monoxide anion 2ΣC∞v
560 BeO+ Beryllium monoxide cation 2ΠC∞v
561 BeS beryllium sulfide 1ΣC∞v
562 MgO magnesium oxide 1Σ+C∞v
563 MgO- magnesium oxide anion 2ΣC∞v
564 MgO+ magnesium oxide cation 2ΠC∞v
565 CaO Calcium monoxide 1ΣC∞v
566 MgS magnesium sulfide 1ΣC∞v
567 MgS- magnesium sulfide anion 2ΣC∞v
568 MgS+ magnesium sulfide cation 2ΠC∞v
569 CaS Calcium sulfide 1ΣC∞v
570 ZnO zinc monoxide 1ΣC∞v
571 ZnS Zinc sulfide 1Σ+C∞v
572 BeS- Beryllium monosulfide anion 2ΣC∞v
573 BeS+ Beryllium monosulfide cation 2ΠC∞v
574 BO boron monoxide 2ΣC∞v
575 BO- boron monoxide anion 1ΣC∞v
576 AlO Aluminum monoxide 2ΣC∞v
577 AlO- Aluminum monoxide anion 1ΣC∞v
578 AlO+ aluminum monoxide cation 1ΣC∞v
579 BS boron sulfide 2ΣC∞v
580 BS- boron monosulfide anion 1ΣC∞v
581 BS+ boron monosulfide cation 1ΣC∞v
582 AlS Aluminum sulfide 2ΣC∞v
583 AlS- aluminum monosulfide anion 1ΣC∞v
584 AlS+ aluminum monosulfide cation 1ΣC∞v
585 ScO Scandium monoxide 2ΣC∞v
586 GaO Gallium monoxide 2ΣC∞v
587 GaS Gallium monosulfide   
588 BO+ boron monoxide cation 1ΣC∞v
589 CO Carbon monoxide 1ΣC∞v
590 CO Carbon monoxide 3ΠC∞v
591 CO- carbon monoxide anion 2ΠC∞v
592 CO+ carbon monoxide cation 2ΣC∞v
593 CS carbon monosulfide 1ΣC∞v
594 CS- carbon monosulfide anion 2ΠC∞v
595 CS+ carbon monosulfide cation 2ΣC∞v
596 SiO Silicon monoxide 1ΣC∞v
597 SiO- silicon monoxide anion 2ΠC∞v
598 SiO+ silicon monoxide cation 2ΣC∞v
599 SiS silicon monosulfide 1ΣC∞v
600 SiS- silicon monosulfide anion 2ΠC∞v
601 SiS+ silicon monosulfide cation 2ΣC∞v
602 TiO Titanium monoxide 3ΔC∞v
603 CSe Carbon monoselenide 1ΣC∞v
604 CSe- Carbon monoselenide anion 2ΠC∞v
605 CSe+ Carbon monoselenide cation 2ΣC∞v
606 GeO Germanium monoxide 1ΣC∞v
607 GeO+ Germanium monoxide cation 2ΣC∞v
608 GeS Germanium monosulfide 1ΣC∞v
609 SiSe Silicon Monoselenide   
610 SiSe+ Silicon Monoselenide cation   
611 GeSe Germanium monoselenide   
612 NO Nitric oxide 2ΠC∞v
613 NO- nitric oxide anion 3ΣC∞v
614 NO- nitric oxide anion 1ΔC∞v
615 NO+ nitric oxide cation 1ΣC∞v
616 NS Mononitrogen monosulfide 2ΠC∞v
617 NS- nitrogen sulfide anion 3ΣC∞v
618 NS- nitrogen sulfide anion 1ΣC∞v
619 NS+ nitrogen sulfide cation 1ΣC∞v
620 PO Phosphorus monoxide 2ΠC∞v
621 PO- phosphorus monoxide anion 3ΣC∞v
622 PO+ phosphorus monoxide cation 1ΣC∞v
623 PS phosphorus sulfide 2ΣC∞v
624 PS- phosphorus monosulfide anion 3ΣC∞v
625 PS- phosphorus monosulfide anion 1ΣC∞v
626 PS+ phosphorus monosulfide cation 1ΣC∞v
627 VO Vanadium monoxide 4Σ- 
628 AsO Arsenic monoxide 2ΠC∞v
629 NSe Nitrogen monoselenide 2ΠC∞v
630 AsS Arsenic monosulfide 2ΠC∞v
631 PSe Phosphorus monoselenide 2ΠC∞v
632 AsSe Arsenic monoselenide 2ΠC∞v
633 O2 Oxygen diatomic 3ΣgD∞h
634 O2 Oxygen diatomic 1ΔgD∞h
635 O2- oxygen diatomic anion 2ΠD∞h
636 O2-- dioxygen dianion   
637 O2+ diatomic oxygen cation 2ΠgD∞h
638 SO Sulfur monoxide 3ΣC∞v
639 SO Sulfur monoxide 1ΣC∞v
640 SO- sulfur monoxide anion 2ΠC∞v
641 SO+ sulfur monoxide cation 2ΠC∞v
642 S2 Sulfur diatomic 3ΣgD∞h
643 S2 Sulfur diatomic 1ΣD∞h
644 S2- sulfur diatomic anion 2ΠD∞h
645 S2+ sulfur diatomic cation 2ΠD∞h
646 SeO Selenium monoxide 3ΣC∞v
647 SeO Selenium monoxide 1?C∞v
648 SeO- selenium monoxide anion 2ΠC∞v
649 SeO+ selenium monoxide cation 2ΠC∞v
650 SeS Selenium monosulfide 3ΣC∞v
651 SeS- selenium monosulfide anion 2ΠC∞v
652 SeS+ selenium monosulfide cation 2ΠC∞v
653 TeO Tellurium monoxide   
654 Se2 Selenium diatomic 3ΣgD∞h
655 Se2 Selenium diatomic 1Σg+D∞h
656 Se2- selenium diatomic anion 2ΠD∞h
657 Se2+ selenium diatomic cation 2ΠgD∞h
658 Te2 Tellurium diatomic   
659 LiOH lithium hydroxide 1ΣC∞v
660 NaOH sodium hydroxide 1ΣC∞v
661 KOH Potassium hydroxide 1ΣC∞v
662 BeOH beryllium monohydroxide 2A'Cs
663 BeOH beryllium monohydroxide 2ΣC∞v
664 MgOH magnesium hydroxide 2A'Cs
665 CaOH Calcium monohydroxide 2Σ+C∞v
666 HBO Boron hydride oxide 1ΣC∞v
667 HBS hydrogen boron sulfide 1ΣC∞v
668 COH Hydroxymethylidyne   
669 COH+ Carbon Monoxide, protonated 1ΣC∞v
670 HCO Formyl radical 2A'Cs
671 HCO- formyl anion 1A'Cs
672 HCO+ Formyl cation 1ΣC∞v
673 HCS Thioformyl radical 2A'Cs
674 HCS- Thioformyl anion 1A'Cs
675 HCS+ Thioformyl cation 1ΣC∞v
676 HNO Nitrosyl hydride 1A'Cs
677 HNO- Nitrosyl hydride anion 2A"Cs
678 HNO+ Nitrosyl hydride cation 2A'Cs
679 NOH Hydroxyimidogen 3A"Cs
680 NOH+ O-protonated nitric oxide 2A'Cs
681 HNS Sulfur imide 1A'Cs
682 HNS- Sulfur imide anion 2ACs
683 HO2 Hydroperoxy radical 2A"Cs
684 HO2- Hydroperoxy anion 1A'Cs
685 HO2+ Hydroperoxy cation 3A"Cs
686 HO2+ Hydroperoxy cation 1A'Cs
687 HSO+ Sulfur Monoxide, S-protonated   
688 SOH Sulfur Hydroxide   
689 SOH+ Sulfur Monoxide, protonated   
690 HS2 Thiosulfeno radical 2A"Cs
691 H2CO Formaldehyde 1A1C2v
692 H2CO- formaldehyde anion 2A'Cs
693 H2CO- formaldehyde anion   
694 H2CO+ formaldehyde cation 2B2C2v
695 HOCH hydroxycarbene 1A'CS trans
696 HOCH hydroxycarbene 1A'CS cis
697 H2CS Thioformaldehyde 1A1C2v
698 H2CS- thioformaldehyde anion   
699 H2CS- thioformaldehyde anion   
700 H2CS+ thioformaldehyde cation 2B2C2v
701 H2CSe Selenoformaldehyde   
702 H2NO nitroxide 2B1C2v
703 H2NO nitroxide 2A'Cs
704 H2O2 Hydrogen peroxide 1AC2
705 H2O2 Hydrogen peroxide 1AgC2h
706 H2O2+ Hydrogen peroxide cation 2BgC2h
707 H2O2+ Hydrogen peroxide cation 2A1C2v
708 H2OO water oxide   
709 HOSH hydrogen thioperoxide   
710 H2S2 Disulfane 1AC2
711 H2S2+ hydrogen disulfide cation 2BgC2h
712 H2Se2 hydrogen diselenide   
713 CH2OH Hydroxymethyl radical 2AC1
714 CH2OH+ hydroxymethyl cation 1A'Cs
715 CH3O- methoxy anion 1A1C3v
716 CH3O+ Methoxy cation 3A1C3v
717 H2CSH+ Thioformaldehyde, protonated 1A'Cs
718 NH2OH hydroxylamine 1A'Cs
719 NH2OH+ Hydroxylamine cation   
720 NH3O Ammonia Oxide 1A1C3v
721 H2POH Phosphinous acid 1A1'CS trans
722 H2POH Phosphinous acid 1A1'CS cis
723 H3PO Phosphine oxide 1A1C3v
724 NH2SH Thiohydroxylamine   
725 NH2SH Thiohydroxylamine   
726 NH3S sulfidoazane   
727 H3O2+ hydrogen peroxide, protonated 1A'Cs
728 CH3OH Methyl alcohol 1A'Cs
729 CH3OH- Methyl alcohol anion 2A'Cs
730 CH3OH- Methyl alcohol anion 2A'CS eclipsed
731 CH3OH+ Methyl alcohol cation 2A"Cs
732 CH3OH+ Methyl alcohol cation 2AC1
733 CH3SH Methanethiol 1A'Cs
734 CH3SH+ Methanethiol cation 2A"Cs
735 SiH3OH silanol   
736 CH3SeH Methane selenol 1A'Cs
737 NH2OH2+ protonated hydroxylamine   
738 NH3OH+ N-protonated hydroxylamine   
739 H2OH2O water dimer 1A'Cs
740 CH3OH2+ Methanol, protonated 1A'Cs
741 CH3SH2+ protonated methylsulfide 1A'Cs
742 H2ONH3 Water Ammonia Dimer 1A'C1
743 H5O2+ Dihydroxonium ion 1AC2
744 LiF lithium fluoride 1ΣC∞v
745 LiCl lithium chloride 1ΣC∞v
746 LiCl- lithium chloride anion 2ΣC∞v
747 LiCl+ lithium chloride cation 2ΠC∞v
748 NaF sodium fluoride 1ΣC∞v
749 NaF- sodium fluoride anion 2ΣC∞v
750 NaF+ sodium fluoride cation 2ΣC∞v
751 KF Potassium Fluoride 1ΣC∞v
752 NaCl Sodium Chloride 1ΣC∞v
753 NaCl- sodium chloride anion 2ΣC∞v
754 NaCl+ sodium chloride cation 2ΠC∞v
755 KCl Potassium Chloride 1ΣC∞v
756 CuF Copper monofluoride 1ΣC∞v
757 LiBr Lithium Bromide 1ΣC∞v
758 LiBr- lithium bromide anion 2ΣC∞v
759 LiBr+ lithium bromide cation 2ΠC∞v
760 CuCl Copper monochloride 1ΣC∞v
761 NaBr Sodium Bromide 1ΣC∞v
762 NaBr- sodium bromide anion 2ΣC∞v
763 NaBr+ sodium bromide cation 2ΠC∞v
764 KBr Potassium Bromide 1ΣC∞v
765 LiI Lithium Iodide   
766 NaI Sodium Iodide   
767 LiF- lithium fluoride anion 2ΣC∞v
768 LiF+ lithium fluoride cation 2ΠC∞v
769 BeF Beryllium monofluoride 2ΣC∞v
770 BeF- Beryllium monofluoride anion 1ΣC∞v
771 BeF+ Beryllium monofluoride cation 1ΣC∞v
772 BeCl beryllium monochloride 2ΣC∞v
773 MgF Magnesium monofluoride 2ΣC∞v
774 MgF- magnesium fluoride anion 1ΣC∞v
775 MgF+ magnesium fluoride cation 1ΣC∞v
776 CaF Calcium monofluoride 2ΣC∞v
777 MgCl magnesium monochloride 2ΣC∞v
778 MgCl- magnesium monochloride anion 1ΣC∞v
779 MgCl+ magnesium monochloride cation 1ΣC∞v
780 CaCl calcium monochloride 2ΣC∞v
781 TiCl Titanium Monochloride 4ΣC∞v
782 ZnF Zinc monofluoride 2ΣC∞v
783 ZnCl Zinc monochloride 2ΣC∞v
784 CaBr Calcium monobromide   
785 BeCl- beryllium monochloride anion 1ΣC∞v
786 BeCl+ beryllium monochloride cation 1ΣC∞v
787 BF Boron monofluoride 1ΣC∞v
788 BF- Boron monofluoride anion 2ΠC∞v
789 BF+ Boron monofluoride cation 2ΣC∞v
790 AlF Aluminum monofluoride 1Σ+C∞v
791 AlF- Aluminum monofluoride anion 2ΠC∞v
792 AlF+ Aluminum monofluoride cation 2ΣC∞v
793 BCl boron monochloride 1ΣC∞v
794 BCl- boron monochloride anion 2ΠC∞v
795 BCl+ boron monochloride cation 2ΣC∞v
796 AlCl Aluminum monochloride 1ΣC∞v
797 AlCl- aluminum monochloride anion 2ΠC∞v
798 AlCl+ aluminum monochloride cation 2ΣC∞v
799 ScF Scandium monofluoride 1ΣC∞v
800 BBr Boron monobromide 1ΣC∞v
801 GaF Gallium monofluoride 1ΣC∞v
802 GaF+ Gallium monofluoride cation 2ΣC∞v
803 AlBr Aluminum monobromide   
804 GaCl Gallium monochloride 1ΣGC∞v
805 GaCl+ Gallium monochloride cation 2ΣC∞v
806 AlI Aluminum monoiodide   
807 GaBr Gallium monobromide   
808 CF Fluoromethylidyne 2ΠC∞v
809 CF- carbon monofluoride anion 3ΣC∞v
810 CF- carbon monofluoride anion 1ΣC∞v
811 CF+ carbon monofluoride cation 1ΣC∞v
812 CCl carbon monochloride 2ΠC∞v
813 CCl- carbon monochloride anion 3ΣC∞v
814 CCl+ carbon monochloride cation 1ΣC∞v
815 SiF silicon monofluoride 2ΠC∞v
816 SiF- silicon monofluoride anion 3ΣC∞v
817 SiF+ silicon monofluoride cation 1ΣC∞v
818 SiCl Clorosilylidyne 2ΠC∞v
819 SiCl- silicon monochloride anion 3ΣC∞v
820 SiCl+ silicon monochloride cation 1ΣC∞v
821 CBr Carbon monobromide 2ΠC∞v
822 GeF Germanium monofluoride 2ΠC∞v
823 GeF+ Germanium monofluoride cation 1ΣC∞v
824 GeCl Germanium monochloride 2ΠC∞v
825 GeCl+ Germanium monochloride cation   
826 SiBr Silicon monobromide 2ΠC∞v
827 SiBr+ Silicon monobromide cation   
828 NF nitrogen fluoride 3ΣC∞v
829 NF nitrogen fluoride 1ΣC∞v
830 NF- nitrogen monofluorine anion 2ΠC∞v
831 NF+ nitrogen monofluoirde cation 2ΠC∞v
832 NCl nitrogen monochloride 3ΣC∞v
833 NCl nitrogen monochloride 1ΣC∞v
834 NCl- nitrogen monochloride anion 2ΠC∞v
835 NCl+ nitrogen monochloride cation 2ΠC∞v
836 PF phosphorus monofluoride 3ΣC∞v
837 PF phosphorus monofluoride 1ΔC∞v
838 PF- phosphorus monofluoride anion 2ΠC∞v
839 PF+ phosphorus monofluoride cation 2ΠC∞v
840 PCl phosphorus chloride 3ΣC∞v
841 PCl phosphorus chloride 1ΣC∞v
842 PCl- phosphorus monochloride anion 2ΠC∞v
843 PCl+ phosphorus monochloride cation 2ΠC∞v
844 AsF Arsenic monofluoride 3ΣC∞v
845 AsF Arsenic monofluoride 1ΔC∞v
846 NBr nitrogen monobromide 3Σ-C∞v
847 AsCl Arsenic monochloride 3ΣC∞v
848 PBr Phosphorus monobromide   
849 FO Oxygen monofluoride 2ΠC∞v
850 FO- flourine oxide anion 1ΣC∞v
851 FO+ fluorine monoxide cation 3ΣC∞v
852 ClO Monochlorine monoxide 2ΠC∞v
853 ClO- chlorine monoxide anion 1ΣC∞v
854 ClO+ chlorine monoxide cation 3ΣC∞v
855 ClO+ chlorine monoxide cation 1ΣC∞v
856 SF Monosulfur monofluoride 2ΠC∞v
857 SF- sulfur monofluoride anion 1ΣC∞v
858 SF+ sulfur monofluoride cation 3ΣC∞v
859 SF+ sulfur monofluoride cation 1ΣC∞v
860 SCl sulfur monochloride 2ΠC∞v
861 SCl- sulfur monochloride anion 1ΣC∞v
862 SCl+ sulfur monochloride cation 3ΣgC∞v
863 SCl+ sulfur monochloride cation 1ΣC∞v
864 BrO Bromine monoxide 2ΠC∞v
865 BrO- Bromine monoxide anion 1ΣC∞v
866 BrO+ Bromine monoxide cation   
867 SeF Selenium monofluoride 2ΠC∞v
868 SBr Sulfur monobromide radical   
869 SBr+ Sulfur monobromide cation   
870 SeCl Selenium monochloride 2ΠC∞v
871 IO Iodine monoxide   
872 SeBr Selenium monobromide   
873 BrCl Bromine monochloride 1ΣC∞v
874 F2 Fluorine diatomic 1ΣgD∞h
875 F2- flourine diatomic anion 2ΣuD∞h
876 F2+ flourine diatomic cation 2ΠgD∞h
877 ClF Chlorine monofluoride 1Σ+C∞v
878 ClF- clorine monofluoride anion 2ΣC∞v
879 ClF+ clorine monofluoride cation 2ΠC∞v
880 Cl2 Chlorine diatomic 1ΣgD∞h
881 Cl2- chlorine diatomic anion 2ΣuD∞h
882 Cl2+ chlorine diatomic cation 2ΠgD∞h
883 BrF Bromine monofluoride 1ΣC∞v
884 BrF- bromine fluoride anion 2ΣC∞v
885 BrF+ bromine fluoride cation 2ΠC∞v
886 BrCl- bromine chloride anion 2ΣC∞v
887 BrCl+ bromine chloride cation 2ΠC∞v
888 IF Iodine monofluoride 1ΣC∞v
889 Br2 Bromine diatomic 1ΣgD∞h
890 Br2- bromine diatomic anion 2ΣuD∞h
891 Br2+ bromine diatomic cation 2ΠgD∞h
892 ICl Iodine monochloride 1ΣC∞v
893 IBr Iodine monobromide 1ΣC∞v
894 I2 Iodine diatomic 1ΣgD∞h
895 I2+ Iodine diatomic cation 2ΠgD∞v
896 HCF Fluoromethylene 1A'Cs
897 HCF Fluoromethylene 3A"Cs
898 HCCl Chloromethylene 1A'Cs
899 HCCl Chloromethylene 3A"Cs
900 HSiF fluorosilylene   
901 HSiCl Chlorosilylene   
902 HSiBr monobromosilylene   
903 CHBr bromomethylene 1A'Cs
904 CHBr bromomethylene 3A"Cs
905 HOF Hypofluorous acid 1A'Cs
906 DOCl Hypochlorous acid-d 1A'Cs
907 HOCl hypochlorous acid 1A'Cs
908 HOCl+ hypochlorous acid cation   
909 HOBr Hypobromous acid 1A'Cs
910 HOBr+ Hypobromous acid cation 2A"Cs
911 HOI Hypoiodous acid   
912 F2H+ Fluorine, protonated 1A'Cs
913 FHF- Hydrogen difluoride anion 1ΣgD∞h
914 ClFH+ Chlorine fluoride, F-protonated   
915 FClH+ Chlorine fluoride, Cl-protonated   
916 Cl2H+ Chlorine, protonated 1A'Cs
917 CH2Br bromomethyl radical 2A'Cs
918 CH2Br bromomethyl radical   
919 CH2F fluoromethyl radical 2ACs
920 CH2F+ fluoromethyl cation   
921 CH2Cl+ chloromethyl cation   
922 CH2Cl chloromethyl radical 2A'Cs
923 CH2Cl chloromethyl radical 2B1C2v
924 NH2F monofluoroamine 1A'Cs
925 NH2Cl chloramine 1A'Cs
926 CH3F+ methyl fluoride cation   
927 CD3F methylfluoride-d3 1A1C3v
928 CH3F Methyl fluoride 1A1C3v
929 CD3Cl methyl chloride d3 1A1C3v
930 CH3Cl Methyl chloride 1A1C3v
931 CH3Cl+ Methyl chloride cation   
932 SiH3F monofluorosilane 1A1C3v
933 SiH3Cl chlorosilane 1A1C1
934 CH3Br methyl bromide 1A1C3v
935 GeH3F monofluorogermane   
936 GeH3Cl monochlorogermane   
937 SiH3Br bromosilane 1A1C3v
938 CH3I methyl iodide 1A1C3v
939 SiH3I Silyl Iodide   
940 NH3Cl+ protonated monochloroammonia   
941 CH3ClH+ methyl chloride, protonated   
942 NH4Cl Ammonium chloride   
943 LiNe+ Lithium Neon cation   
944 Ne2 Neon diatomic 1ΣgD∞h
945 Ne2+ Neon diatomic cation 2ΣuD∞h
946 Ar2 Argon diatomic 1SgD∞h
947 Ar2+ Argon diatomic cation 2ΣuD∞h
948 Li3 Lithium trimer 2B2C2v
949 Li3+ Lithium trimer cation 1A1'D3h
950 C3 carbon trimer 1ΣgD∞h
951 C3 carbon trimer 1A1C2v
952 C3+ carbon trimer cation 2ΣuD∞h
953 SiC2 Silicon dicarbide   
954 C3H3 cyclopropenyl radical 2A'Cs
955 C3H3 Propargyl radical 2B1Cs
956 C3H3- Propargyl anion 1A'Cs
957 C3H3+ cyclopropenyl cation 1A1D3h
958 C3H3+ Propargyl cation 1A1C2v
959 C3H4 cyclopropene 1A1C2v
960 CH2CCH2 allene 1A1D2d
961 CH3CCH propyne 1A'C3v
962 C3H5 Allyl radical 2A2C2v
963 C3H5+ Allyl cation 1A1C2v
964 CH3CHCH 1-propenyl radical 2A'Cs
965 Zn(CH3)2 dimethyl zinc 1A1'D3h
966 C3H6 Cyclopropane 1A1'D3h
967 CH2CHCH3 Propene 1A'Cs
968 C3H7 n-Propyl radical 2A"C1
969 C3H7+ cyclopropane, protonated   
970 CH3CHCH3 Isopropyl radical 2AC2
971 CH3CHCH3+ Isopropyl cation 1AC2
972 C3H8 Propane 1A1C2v
973 SiH2(CH3)2 dimethylsilane 1A1C2v
974 Si3H8 trisilane   
975 LiCN lithium cyanide 1ΣC*V LiCN
976 LiCN lithium cyanide 1A'Cs
977 LiCN lithium cyanide 1ΣC*V LiNC
978 NaCN Sodium Cyanide 1ΣC∞v
979 NaCN Sodium Cyanide 1ACs
980 NaCN Sodium Cyanide 1ΣC∞v
981 KCN Potassium cyanide 1ΣC∞v
982 KCN Potassium cyanide 1ΣC∞v
983 KCN Potassium cyanide 1A'Cs
984 ZnCN Zinc monocyanide 2ΣC∞v
985 ZnNC Zinc isocyanide 2ΣC∞v
986 AlCN Aluminum monocyanide   
987 AlNC Aluminum isocyanide   
988 CN2 3H-Diazirin-3-ylidene 1A1C2v
989 CNN Diazocarbene   
990 NCN Cyanoimidogen 3ΣgD∞h
991 NCN Cyanoimidogen 1ΣgD∞h
992 N3 azide radical 2ΠgD∞h
993 N3- azide anion 1ΣGD∞h
994 N3+ azide cation 3ΣgD∞h
995 N3+ azide cation 3ΣC∞v
996 HCCN cyanomethylene 3A"Cs
997 HCCN cyanomethylene 3ΣC∞v
998 HCCN cyanomethylene   
999 HN3 hydrogen azide 1A'Cs
1000 HN3+ Hydrazoic acid cation   
1001 HNCNH diiminomethane 1AC2
1002 CH2N2 diazirine 1A1C2v
1003 CH2NN diazomethane 1A1C2v
1004 NH2CN cyanamide 1A1C2v
1005 HNNNH+ 1,2-Triazadienium   
1006 NH2NN+ hydrazoic acid, protonated   
1007 CH3CN Acetonitrile 1A1C3v
1008 CH3CN- acetonitrile anion 2EC3v
1009 CH3CN- acetonitrile anion 2A'Cs
1010 CH3CN+ Acetonitrile cation 2EC3v
1011 CH3CN+ Acetonitrile cation 2A"Cs
1012 CH3NC methyl isocyanide 1A1C3v
1013 CHNCH2 2H-Azirine   
1014 CHNHCH 1H-Azirine   
1015 H2CCNH Ethenimine   
1016 H2CNCH methyleneaminomethylene   
1017 HCCNH2 Ethynamine   
1018 HCNCH2+ 2H-Azirine cation   
1019 HNCNH2+ diiminomethane, protonated 1A'Cs
1020 NCNH3+ Cyanamide, protonated 1A1C3v
1021 NH2CNH+ cyanamide, cn protonated   
1022 NH3CN+ cyanamide, amine protonated   
1023 CH2CHNH vinylazine 2A"CS cis
1024 CH2CHNH vinylazine 2A"CS trans
1025 CH3CHN methylmethaniminyl radical 2A'Cs
1026 NHCHNH2 aminomethanimine 1AC1
1027 C2H5N Aziridine 1A'C1
1028 CH2CHNH2 aminoethene 1AC1
1029 CH2NCH3 N-methylmethanimine 1A'Cs
1030 CH3CHNH ethanimine 1A'CS NH up
1031 CH3CHNH ethanimine 1A'CS NH down
1032 C2H5NH+ Protonated Aziridine 1A1C2v
1033 C2H6N+ aziridine, protonated 1A1C2v
1034 NH2CH2NH2 diaminomethane 1A1C2v
1035 CH3CH2NH2 Ethylamine 1A'Cs
1036 CH3CH2NH2 Ethylamine   
1037 CH3NHCH3 Dimethylamine 1A'Cs
1038 CH3PHCH3 dimethylphosphine 1A'Cs
1039 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1040 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1041 Li2O dilithium oxide 1ΣgD∞h
1042 Li2O+ dilithium oxide cation 2ΠD∞h
1043 Li2S dilithium sulfide 1ΣGD∞h
1044 Li2S dilithium sulfide 1A1C2v
1045 Na2O disodium monoxide 1ΣgLinear
1046 Na2O disodium monoxide 1A1C2v
1047 Na2S Sodium sulfide   
1048 Na2S Sodium sulfide   
1049 LiO2 Lithium dioxide   
1050 NaO2 Sodium superoxide   
1051 CCO Dicarbon monoxide 3ΣC∞v
1052 CCO Dicarbon monoxide 1ΠC∞v
1053 CNO- fulminate 1ΣC∞v
1054 NCO isocyanato radical 2ΠC∞v
1055 NCO- cyanate 1ΣC∞v
1056 SCN thiocyanato radical 2ΠC∞v
1057 SCN- thiocyanide anion 1ΣC∞v
1058 BO2 Boron dioxide 2A'D∞h
1059 BO2- Boron dioxide anion 1ΣgD∞h
1060 BO2+ Boron dioxide cation 3ΣgD∞h
1061 N2O Nitrous oxide 1ΣC∞v
1062 N2O- Nitrous oxide anion 2A'Cs
1063 N2O+ Nitrous oxide cation 2ΠC∞v
1064 NNS Nitrogen sulfide 1ΣC∞v
1065 PPO Phosphorus oxide phosphide 1ΣC∞v
1066 CO2 Carbon dioxide 1ΣgD∞h
1067 CO2- Carbon dioxide anion 2A1C2v
1068 CO2+ Carbon dioxide cation 2ΠgD∞h
1069 CO2+ Carbon dioxide cation 2ΠC∞v
1070 OCS Carbonyl sulfide 1ΣC∞v
1071 OCS+ Carbonyl sulfide cation 2ΠC∞v
1072 SiO2 silicon dioxide 1ΣgD∞h
1073 CS2 Carbon disulfide 1ΣgD∞h
1074 CS2- Carbon disulfide anion 2A1C2v
1075 CS2+ Carbon disulfide cation 2ΠD∞h
1076 TiO2 Titanium dioxide 1A1C2v
1077 SiS2 Silicon disulfide 1ΣGD∞h
1078 GeO2 Germanium dioxide 1ΣgD∞h
1079 OCSe Carbonyl selenide 1ΣC∞v
1080 SCSe Carbon sulfide selenide   
1081 GeS2 Germanium disulfide 1ΣGD∞h
1082 CSe2 Carbon diselenide 1A1D∞h
1083 SCTe Carbon sulfide Telluride   
1084 NO2 Nitrogen dioxide 2A1C2v
1085 NO2- Nitrogen dioxide anion 1A1C2v
1086 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1087 NSO sulfinyl amidogen   
1088 PO2 Phosphorus dioxide 2A1C2v
1089 PO2- Phosphorus dioxide anion 1A1C2v
1090 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1091 SNO Nitrogen oxide sulfide   
1092 AsO2 Aresenic dioxide 2A1C2v
1093 O3 Ozone 1A1Cs
1094 O3- Ozone anion 2B1C2v
1095 O3+ Ozone cation 2A1C2v
1096 SO2 Sulfur dioxide 1A1C2v
1097 SO2- Sulfur dioxide anion 2B1C2v
1098 SO2+ Sulfur dioxide cation 2A1C2v
1099 SSO Disulfur monoxide 1A'Cs
1100 S3 Sulfur trimer 1A1C2v
1101 S3 Sulfur trimer   
1102 S3- Sulfur trimer anion 2B1C2v
1103 S3+ Sulfur trimer cation 2B2C2v
1104 SeO2 Selenium dioxide 1A1C2v
1105 SeO2+ Selenium dioxide cation 2A1C2v
1106 TeO2 Tellurium Dioxide   
1107 HCCO ketenyl radical 2ΠC∞v
1108 HCCO ketenyl radical 2A"Cs
1109 HCNO fulminic acid 1ΣC∞v
1110 HCNO fulminic acid 1A'Cs
1111 HNCO Isocyanic acid 1A'Cs
1112 HOCN cyanic acid 1A'Cs
1113 HNCS Isothiocyanic acid   
1114 HNCS Isothiocyanic acid   
1115 HSCN thiocyanic acid 1A'Cs
1116 HCO2- formate anion 1A1C2v
1117 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1118 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1119 HCOO formate neutral radical 2A'Cs
1120 HOCO Hydrocarboxyl radical 1A'cis
1121 HOCO Hydrocarboxyl radical 1A'trans
1122 HOCO+ Hydrocarboxyl cation 1A'Cs
1123 HNO2 Nitrous acid 1A'Cs
1124 HNO2+ nitrous acid cation 2A'Cs
1125 O3H+ protonated ozone 1A'Cs
1126 O3H+ protonated ozone   
1127 SO2H+ protonated sulfur dioxide 1A'Cs
1128 C2H2O Oxirene 1A1C2v
1129 CH2CO Ketene 1A1C2v
1130 CH2CO+ Ketene cation 2B1C2v
1131 HCCOH ethynol 1A'Cs
1132 CH2CS Thioketene   
1133 Be(OH)2 Beryllium hydroxide   
1134 Be(OH)2 Beryllium hydroxide   
1135 Be(OH)2 Beryllium hydroxide   
1136 Mg(OH)2 Magnesium dihydroxide 1AC2
1137 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1138 NH2NO Nitrosamide 1AC1
1139 CH2O2 Dioxirane 1A1C2v
1140 H2COO Dioxymethyl radical 2A'Cs
1141 H2COO+ dioxymethyl cation 2A'Cs
1142 HCOOH Formic acid 1A'Cs
1143 HCOOH Formic acid   
1144 H2O3 Hydrogen trioxide 1AC2
1145 HSSSH trisulfane 1AC2
1146 HSSSH trisulfane 1A'Cs
1147 NaOCH3 Sodium methoxide 1A1C3v
1148 CH2BOH hydroxy(methylene)borane 1A'Cs
1149 BH3CO Borane carbonyl 1A1C3v
1150 CH3BO Borane, methyloxo- 1A1C3v
1151 CH2CHO Vinyloxy radical 2A"Cs
1152 CH2COH+ ketene, protonated   
1153 CH3CO Acetyl radical 2A'Cs
1154 CH3CO+ acetyl cation 1A1C3v
1155 CH2NOH formaldoxime 1A'Cs
1156 CH3NO nitrosomethane 1A'Cs
1157 CHONH2 formamide 1A'Planar
1158 CHONH2 formamide 1ANon-Planar
1159 CNOH3 1,2-oxaziridine 1AC1
1160 HOCHNH hydroxymethylimine 1A'CS H all up
1161 HOCHNH hydroxymethylimine 1A'CS OH down
1162 HOCHNH hydroxymethylimine 1A'CS CH up
1163 CHSNH2 thioformamide   
1164 NHCHSH Methanimidothioic acid   
1165 CH2OOH CH2OOH radical 2AC1
1166 CH3OO methylperoxy radical 2A"Cs
1167 CH3OO- methylperoxy anion 1A'Cs
1168 CH3OO+ methylperoxy cation 1A'Cs
1169 C2H4O Ethylene oxide 1A1C2v
1170 C2H4O+ ethylene oxide cation   
1171 CH2CHOH ethenol 1A'Cs
1172 CH3CHO Acetaldehyde 1A'Cs
1173 CH3CHO+ acetaldehyde cation   
1174 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1175 C2H4S Thiirane 1A1C2v
1176 CH2CHSH Ethenethiol   
1177 CH3CHS Thioacetaldehyde 1A'C1
1178 H2CONH2+ protonated formamide 1A'Cs
1179 NH2CHOH+ Formamide, O-protonated   
1180 CH2(OH)2 methanediol 1AC2
1181 CH3OOH Methyl peroxide 1AC1
1182 CH3SSH Hydrogen methyl disulfide   
1183 HSCH2SH Methanedithiol   
1184 C2H4OH+ ethylene oxide, protonated 1A'Cs
1185 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1186 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1187 CH3CH2O Ethoxy radical 2A'Cs
1188 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1189 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1190 CH3OCH2 methoxymethyl radical 2AC1
1191 NH2CH2OH aminomethanol   
1192 CH3CH2OH Ethanol 1A'Cs
1193 CH3OCH3 Dimethyl ether 1A1C2v
1194 CH3CH2SH ethanethiol 1A'Cs
1195 CH3CH2SH ethanethiol 1AC1
1196 CH3SCH3 Dimethyl sulfide 1A1C2v
1197 CH3SCH3+ dimethyl sulfide cation   
1198 CH3SeCH3 dimethylselenide 1A1C2v
1199 H2OCH3OH water methanol dimer 1AC1
1200 CuF2 Copper difluoride 2ΠgD∞h
1201 ZnF2 Zinc difluoride 1ΣGD∞h
1202 CNF iso cyanogen fluoride 1ΣC∞v
1203 FCN Cyanogen fluoride 1ΣC∞v
1204 ClCN chlorocyanogen 1ΣC∞v
1205 BrCN Cyanogen bromide 1ΣC∞v
1206 ICN Cyanogen iodide 1ΣC∞v
1207 FBO Boron monofluoride monoxide   
1208 BeF2 Beryllium fluoride 1ΣgD∞h
1209 MgF2 Magnesium fluoride 1ΣgD∞h
1210 BeCl2 Beryllium chloride 1ΣgD∞h
1211 MgCl2 Magnesium dichloride 1ΣgC2v
1212 CaCl2 Calcium Chloride 1ΣgD∞h
1213 ZnCl2 Zinc dichloride 1ΣGD∞h
1214 BeBr2 Beryllium bromide   
1215 CaBr2 Calcium dibromide   
1216 CaF2 Calcium difluoride 1ΣgC2v
1217 FCO Carbonyl fluoride 2A'Cs
1218 FCO+ Carbonyl fluoride cation 1ΣC∞v
1219 ClCO carbonyl monochloride 2A'Cs
1220 BF2 Boron difluoride radical 2A1C2v
1221 FNO Nitrosyl fluoride 1A'Cs
1222 ClNO Nitrosyl chloride 1A'Cs
1223 FNS Thionitrosyl fluoride 1A'Cs
1224 FSN Thiazyl fluoride 1A'Cs
1225 OPCl Phosphorus oxychloride   
1226 BrNO Nitrosyl bromide 1A'Cs
1227 INO Nitrosyl iodide 1A'Cs
1228 CF2 Difluoromethylene 1A1D∞h
1229 CF2 Difluoromethylene 3B1C2v
1230 CF2- Difluoromethylene anion 2B1C2v
1231 CF2+ Difluoromethylene cation 2A1C2v
1232 CFCl chlorofluoromethylene 1A'Cs
1233 SiF2 Silicon difluoride 1A1C2v
1234 SiF2 Silicon difluoride 3B1C2v
1235 SiF2+ Silicon difluoride cation 2A1C2v
1236 CCl2 dichloromethylene 1A1C2v
1237 CCl2- dichloromethylene anion 2B1C2v
1238 CCl2+ dichloromethylene cation 2A1C2v
1239 SiCl2 Dichlorosilylene 1A1C2v
1240 GeF2 Germanium difluoride 1A1C2v
1241 GeCl2 Germanium dichloride 1A1C2v
1242 CBr2 dibromomethylene 1A1C2v
1243 CBr2 dibromomethylene 3B1C2v
1244 FOO+ Fluorine dioxide cation   
1245 ClOO+ chloroperoxy cation 1A'Cs
1246 OClO Chlorine dioxide 2B1D∞h
1247 OClO- Chlorine dioxide anion 1A'Cs
1248 OClO+ Chlorine dioxide cation 1A1C2v
1249 ClSO Sulfur chloride oxide 2A"Cs
1250 BrOO Bromine dioxide   
1251 OBrO Bromine dioxide radical 2B1C2v
1252 NF2 Difluoroamino radical 2B1C2v
1253 NF2+ Difluoroamino cation 1A1C2v
1254 PF2 Phosphorus difluoride   
1255 PF2+ Phosphorus difluoride cation   
1256 FClO chlorosyl fluoride 1A'Cs
1257 F2O Difluorine monoxide 1A1C2v
1258 ClOF Chlorine hypofluorite 1A'Cs
1259 SF2 sulfur difluoride 1A1C2v
1260 SF2- sulfur difluoride anion 2A'Cs
1261 SF2- sulfur difluoride anion 2ΠD∞h
1262 SF2+ sulfur difluoride cation 2B1C2v
1263 Cl2O Dichlorine monoxide 1A1C2v
1264 SCl2 Sulfur dichloride 1A1C2v
1265 SeF2 Selenium difluoride   
1266 BrOCl Bromine hypochlorite 1A'Cs
1267 SeCl2 Selenium Dichloride   
1268 SBr2 Sulfur dibromide   
1269 SeBr2 Selenium dibromide   
1270 BrOBr Bromine oxide 1A1C2v
1271 F3- trifluoride anion 1ΣgD∞h
1272 Cl3- trichloride anion 1ΣgD∞h
1273 Br3- tribromide anion   
1274 I3- triiodide   
1275 SFCl Sulfur chloride fluoride   
1276 HCCF Fluoroacetylene 1ΣC∞v
1277 HCCF+ fluoroacetylene cation 2ΠC∞v
1278 HCCCl Chloroacetylene 1ΣC∞v
1279 HCCBr bromoacetylene 1ΣC∞v
1280 HFCO formyl fluoride 1A'Cs
1281 HFCO+ formyl fluoride cation 2A'Cs
1282 COHCl Formyl chloride 1A'Cs
1283 COHBr Formyl bromide 1A'Cs
1284 BHF2 Difluoroborane 1A1C2v
1285 BHCl2 Borane, dichloro- 1A1C2v
1286 CHCl2 dichloromethyl radical 2B1C2v
1287 CHCl2 dichloromethyl radical 2A'Cs
1288 CHF2 difluoromethyl radical 2ACs
1289 CHF2+ difluoromethyl cation   
1290 CHFCl Chlorofluoromethyl radical   
1291 CHFCl+ Chlorofluoromethyl cation   
1292 CHCl2+ dichloromethyl cation   
1293 CHBr2 dibromomethyl radical   
1294 HOClO Chlorous acid 1AC1
1295 NHF2 difluoramine   
1296 NHCl2 dichloroamine   
1297 CH2F2 Methane, difluoro- 1A1C2v
1298 CH2FCl fluorochloromethane 1A'Cs
1299 SiH2F2 difluorosilane   
1300 CH2Cl2 Methylene chloride 1A1C2v
1301 CH2BrF Methane, bromofluoro- 1A'Cs
1302 CH2BrCl Methane, bromochloro- 1A'Cs
1303 CH2FI fluoroiodomethane   
1304 CH2Br2 dibromomethane 1A1C2v
1305 CH2ClI chloroiodomethane   
1306 CH2BrI bromoiodomethane   
1307 CH2I2 Diiodomethane   
1308 SiH2Cl2 dichlorosilane 1A1C2v
1309 CH3MgBr Methyl Magnesium Bromide   
1310 CH2CHF Ethene, fluoro- 1A'Cs
1311 C2H3Cl Ethene, chloro- 1A'Cs
1312 C2H3Br vinyl bromide 1A'Cs
1313 C2H3I Vinyl iodide   
1314 CH2FOH fluoromethanol   
1315 CH3OCl methyl hypochlorite 1A'Cs
1316 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1317 CHClCH3 1-chloroethyl radical 2AC1
1318 C2H5F fluoroethane 1A'Cs
1319 CH3CH2Cl Ethyl chloride 1A'Cs
1320 C2H5Br Ethyl bromide 1A'Cs
1321 C2H5I Ethyl iodide   
1322 KrF2 Krypton difluoride 1ΣGD∞h
1323 XeF2 Xenon difluoride   
1324 B4H10 Tetraborane(10) 1A1C2v
1325 C4 Carbon tetramer 3ΣgD∞h
1326 C4 Carbon tetramer   
1327 C4+ Carbon tetramer cation 2ΠgD∞h
1328 C4H2 Diacetylene 1ΣgD∞h
1329 C4H2+ diacetlyene cation 2ΠgD∞h
1330 C2H3CCH 1-Buten-3-yne 1A'C1
1331 C4H4 cyclobutadiene 1AgD2h
1332 C4H4 Tetrahedrane   
1333 H2CCCCH2 Butatriene 1AgD2h
1334 C4H6 1-Methylcyclopropene 1AC1
1335 C4H6 Cyclobutene 1A1C2v
1336 C4H6 Methylenecyclopropane 1A1C2v
1337 CH2CCHCH3 1,2-Butadiene 1A'C1
1338 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1339 CH2CHCHCH2 1,3-Butadiene 1AC2
1340 CH3CCCH3 2-Butyne 1A1'D3h
1341 CHCCH2CH3 1-Butyne 1A'Cs
1342 CH3CHCHCH2 methylallyl radical 2A"Cs
1343 C4H8 methylcyclopropane 1A'Cs
1344 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1345 CH2CHCH2CH3 1-Butene 1AC1
1346 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1347 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1348 Al(CH3)3 trimethyl aluminum 1A'C3h
1349 C(CH3)3 Tert-butyl radical 2A"C3v
1350 CH2CH(CH3)2 Isobutyl radical 2A'C1
1351 CH3CHCH2CH3 2-Butyl radical 1AC1
1352 CH3CH(CH3)CH3 Isobutane 1A1C3v
1353 CH3CH2CH2CH3 Butane 1AgAnti
1354 CH3CH2CH2CH3 Butane 1AGauche
1355 Li3N trilithium nitride 1A'D3h
1356 Li3N trilithium nitride 1A1C3v
1357 C2N2 Cyanogen 1ΣgD∞h
1358 C2N2+ Cyanogen cation 2ΠgD∞h
1359 P4 Phosphorus tetramer 1A1Td
1360 As4 Arsenic tetramer 1A1Td
1361 HCCCN Cyanoacetylene 1ΣC∞v
1362 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1363 H2CNCN cyanamide, methylene   
1364 HNCCNH Ethenediimine   
1365 C3H3N acrylonitrile 1A'Cs
1366 C3H3N+ acrylonitrile cation 2A"Cs
1367 CH3N3 methyl azide 1A'Cs
1368 NH2CCNH2 Diaminoacetylene 1AC2
1369 NH2CCNH2 Diaminoacetylene 1A1D2d
1370 NH2CH2CN Aminoacetonitrile 1A'Cs
1371 CH3NHN2+ methyl azide, protonated 1AC1
1372 C2H5CN ethyl cyanide 1A'Cs
1373 CH5N3 Guanidine 1AC1
1374 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1375 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1376 H2NCHCHNH2 diaminoethylene   
1377 CH6N3+ guanidinium 1A1'D3h
1378 CH6N3+ guanidinium 1A1D3
1379 C3H7N Cyclopropylamine 1A'C1
1380 CH7N3 triaminomethane   
1381 C4H8 cyclobutane 1A1D2d
1382 C2H8N2 Ethylenediamine 1AgC2h
1383 CH3NHNHCH3 dimethyl hydrazine 1AC2
1384 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1385 N(CH3)3 Trimethylamine 1A1C3v
1386 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1387 P(CH3)3 trimethylphosphine 1A1C3v
1388 N(SiH3)3 trisilylamine   
1389 As(CH3)3 trimethyl arsine 1A1C3v
1390 (CH3)3NH+ protonated trimethyl amine   
1391 C3H7NH3+ n-propylamine, protonated 1A'Cs
1392 K2O2 dipotassium dioxide   
1393 C3O Tricarbon monoxide 1ΣC∞v
1394 B2O2 Diboron dioxide 1ΣgD∞h
1395 ONNO NO dimer 1Agtrans C2H
1396 ONNO NO dimer 1A1cis C2V
1397 S2N2 Disulfur dinitride 1AGD2h
1398 CO3 Carbon trioxide 1A1C2v
1399 CO3-- carbonate 1A1'D3h
1400 CS3-- Carbonotrithioate   
1401 NO3 Nitrogen trioxide 2B2one short, two long
1402 NO3- nitrate anion 1A1'D3h
1403 NO3+ nitrogen trioxide cation 1A1C2v
1404 NO3+ nitrogen trioxide cation 1A1'D3h
1405 SO3 Sulfur trioxide 1A1'D3h
1406 SO3- Sulfur trioxide anion 2A1pyramidal
1407 SO3- Sulfur trioxide anion 2A2"planar
1408 SO3-- Sulfate dianion   
1409 SO3+ Sulfur trioxide cation 2A2'D3h
1410 SeO3 selenium trioxide 1A1'D3h
1411 S4 Sulfur tetramer   
1412 S4 Sulfur tetramer   
1413 S4 Sulfur tetramer   
1414 TeO3 Tellurium trioxide   
1415 HCO3- bicarbonate anion   
1416 HNO3 Nitric acid 1A'Cs
1417 HSO3 Hydroxysulfonyl radical 2AC1
1418 NH2NO2 nitramide 1A'Cs
1419 C3H2O Propadienal   
1420 C3H2O Propadienal   
1421 C2H2O2 Ethanedial 1AgC2h
1422 H2CO3 Carbonic acid 1A1C2v
1423 H2NO3+ Nitric Acid, Protonated 1A1C2v
1424 H2SO3 Sulfurous acid 1A'Cs
1425 C2H3NO Nitrosoethylene   
1426 CH3NCO methylisocyante   
1427 HOCH2CN cyanomethanol   
1428 CH3COO- acetate anion 1A'eclipsed
1429 CH3NO2 Methane, nitro- 1A'Cs
1430 CH3ONO Methyl nitrite 1A'C1
1431 NH2COOH Carbamic acid 1A'Cs
1432 NH2COOH Carbamic acid 1AC1
1433 H3BO3 Boric acid 1A'C3h
1434 H3AlO3 Aluminum hydroxide   
1435 H3CO3+ carbonic acid, protonated 1A'C3h
1436 C3H4O allenol 1A'Cs
1437 C3H4O Cyclopropanone 1A1C2v
1438 CH2CHCHO Acrolein 1A'Cs
1439 CH2CHCHO Acrolein   
1440 NH2CONH2 Urea 1AC2
1441 NH2CONH2 Urea 1A'Cs
1442 NH2CONH2 Urea 1A1C2v
1443 NH2CSNH2 Thiourea 1AC2
1444 C2H4O2 1,3-dioxetane 1AgD2h
1445 CH3COOH Acetic acid 1A'Cs
1446 CH3OCHO methyl formate 1A'Cs
1447 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1448 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1449 NH3COOH+ protonated Carbamic acid 1A'Cs
1450 H2OHCOOH Water formic acid dimer 2 1AC1
1451 CH3COCH2 Acetonyl radical 2A"Cs
1452 CH2C(OH)NH2 1-amino vinyl alchohol   
1453 CH3C(OH)=NH Ethaninidic acid   
1454 CH3CHNOH Acetaldoxime 1A'CS trans
1455 CH3CHNOH Acetaldoxime 1A'CS cis
1456 CH3CONH2 Acetamide 1A'C1
1457 HCONHCH3 N-methylformamide 1A'CS cis
1458 HCONHCH3 N-methylformamide 1A'CS trans
1459 CH3CSNH2 Ethanethioamide   
1460 CH5N2O+ urea, N-protonated 1A'Cs
1461 H2NCOHNH2+ urea, protonated 1A'Cs
1462 C2H5OO ethylperoxy radical 2A'Cs
1463 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1464 C3H5OH Cyclopropanol 1AC1
1465 C3H6O 2-Propen-1-ol 1AC1
1466 C3H6O Acetone enol 1A'Cs
1467 C3H6O Oxetane 1A1C2v
1468 C3H6O Oxetane 1A'Cs
1469 C3H6O Propylene oxide 1AC1
1470 CH3CH2CHO Propanal 1A'Cs
1471 CH3COCH3 Acetone 1A1C2v
1472 CH3COCH3- acetone anion 2A'Cs
1473 C3H6S Thietane 1A'Cs
1474 C3H6S Thiirane, methyl- 1AC1
1475 CH3CSCH3 Thioacetone 1A1C2v
1476 C2H6O2 1,2-Ethanediol 1AgC2h
1477 CH3OOCH3 dimethylperoxide 1AgC2h
1478 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1479 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1480 CH3SSCH3 Disulfide, dimethyl 1AC2
1481 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1482 C3H7OH 1-Propanol 1A'Cs
1483 C3H7OH 1-Propanol   
1484 CH3CHOHCH3 Isopropyl alcohol 1AC1
1485 CH3OC2H5 Ethane, methoxy- 1A'Cs
1486 C3H7SH 1-Propanethiol 1A'Cs
1487 CH3CHSHCH3 2-Propanethiol 1A'Cs
1488 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1489 Li2F2 Lithium fluoride dimer   
1490 Na2Cl2 Disodium dichloride 1AgC2h
1491 C2F2 difluoroacetylene 1ΣgD∞h
1492 C2Cl2 dichloroacetylene 1ΣgC2h
1493 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1494 FNO2 Nitryl fluoride 1A1C2v
1495 FONO Nitrosyl hypofluorite 1A'CS cis
1496 ClNO2 Nitryl chloride 1A1C2v
1497 ClONO chlorine nitrite 1A'CS cis
1498 BrONO Bromine nitrite 1A'CS trans
1499 N2F2 (Z)-Difluorodiazene 1A1C2v
1500 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1501 CF2O Carbonic difluoride 1A1C2v
1502 CF2O+ Carbonic difluoride cation   
1503 COFCl Carbonic chloride fluoride 1A'Cs
1504 CCl2O Phosgene 1A1C2v
1505 Cl2CS Thiophosgene 1A1C2v
1506 COBr2 Carbonic dibromide 1A1C2v
1507 BF3 Borane, trifluoro- 1A'D3h
1508 BF3- Borane, trifluoro- anion 2A1D3h
1509 BF3- Borane, trifluoro- anion 2A1C3v
1510 BF3+ boron trifluoride cation 2A2'D3h
1511 BF3+ boron trifluoride cation 2B2C2v
1512 BF3+ boron trifluoride cation   
1513 AlF3 Aluminum trifluoride 1A1'D3h
1514 BClF2 Chlorodifluoroborane   
1515 AlF2Cl Aluminum chloride difluoride 1A1C2v
1516 ScF3 Scandium trifluoride 1A1'D3h
1517 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1518 BCl3 Borane, trichloro- 1A1'D3h
1519 BCl3+ Boron Trichloride cation   
1520 GaF3 Gallium trifluoride 1A1'D3h
1521 AlCl3 Aluminum trichloride 1A1'D3h
1522 GaCl3 Gallium trichloride 1A1'D3h
1523 BBr3 Boron tribromide 1A1'D3h
1524 ClO3- chlorate anion 1A1C3v
1525 CF3 Trifluoromethyl radical 2A1C3v
1526 CF3- Trifluoromethyl anion 1A1C3v
1527 CF3+ Trifluoromethyl cation 1A1'D3h
1528 CF2Cl difluorochloromethyl radical   
1529 SiF3 Silicon trifluoride radical 2A1C3v
1530 SiF3+ Silicon trifluoride cation 1A1'D3h
1531 CFCl2 dichlorofluoromethyl radical   
1532 CCl3 Trichloromethyl radical 2A1C3
1533 CCl3- Trichloromethyl anion 1A1C3v
1534 CCl3+ Trichloromethyl cation 1A1'D3h
1535 SiCl3 trichlorosilyl radical 2A1C3v
1536 SiCl3+ trichlorosilyl cation 1A1'D3h
1537 CBr3 tribromomethyl radical   
1538 FOOF Perfluoroperoxide 1AC2
1539 ClO2F Chloryl fluoride 1A'Cs
1540 F2SO Thionyl Fluoride 1A'Cs
1541 ClOOCl Dichlorine dioxide 1AC2
1542 FSSF Difluorodisulfane 1AC2
1543 S2F2 Thio-thionyl fluoride 1A'Cs
1544 SOCl2 thionyl chloride 1A'Cs
1545 SSCl2 Thiothionyl chloride   
1546 SeOCl2 selenium oxychloride 1A'Cs
1547 NF3 Nitrogen trifluoride 1A1C3v
1548 NF3- Nitrogen trifluoride anion 2A1C3v
1549 NF3- Nitrogen trifluoride anion 2ACs
1550 NF3+ Nitrogen trifluoride cation 2A1C3v
1551 PF3 Phosphorus trifluoride 1A1C3v
1552 NCl3 nitrogen trichloride 1A1C3v
1553 AsF3 Arsenic trifluoride 1A1C3v
1554 PCl3 Phosphorus trichloride 1A1C3v
1555 SbF3 Antimony Trifluoride   
1556 AsCl3 Arsenous trichloride 1A1C3v
1557 SbCl3 Antimony Trichloride   
1558 NBr3 Nitrogen Tribromide 1A1C3v
1559 PBr3 Phosphorus tribromide 1A1C3v
1560 NI3 Nitrogen triiodide   
1561 PI3 Phosphorus triiodide   
1562 ClSSCl Disulfur dichloride 1AC2
1563 SF3 Sulfur trifluoride 2A'Cs
1564 ClF3 Chlorine trifluoride 1A1'D3h
1565 ClF3 Chlorine trifluoride 1A1C2v
1566 BrF3 Bromine trifluoride 1A1C2v
1567 IF3 iodone trifluoride   
1568 HClO3 Chloric Acid 1A'Cs
1569 HClO3 Chloric Acid 1AC1
1570 CHF3 Methane, trifluoro- 1A1C3v
1571 CHF2Cl difluorochloromethane 1A'Cs
1572 SiHF3 trifluorosilane   
1573 CHFCl2 fluorodichloromethane 1A'Cs
1574 CDCl3 trichloromethane-d 1A1C3v
1575 CHCl3 Chloroform 1A1C3v
1576 CHBrF2 Methane, bromodifluoro- 1A'Cs
1577 SiHCl3 Trichlorosilane 1A1C3v
1578 CHFClBr fluorochlorobromomethane 1AC1
1579 CHBrCl2 Methane, bromodichloro- 1A'Cs
1580 CHF2I difluoroiodomethane   
1581 CHBr2F dibromofluoromethane   
1582 CHFClI fluorochloroiodomethane   
1583 CHClBr2 Methane, dibromochloro- 1A'Cs
1584 CHBr3 bromoform 1A1C3v
1585 NF3H+ protonated nitrogen trifluoride 1A1C3v
1586 AsF3H+ Arsenic trifluoride, protonated   
1587 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1588 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1589 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1590 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1591 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1592 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1593 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1594 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1595 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1596 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1597 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1598 CH3COF Acetyl fluoride 1A'NULL
1599 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1600 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1601 CH3COCl Acetyl Chloride 1A'Cs
1602 C2H4F2 1,2-difluoroethane 1AgC2H anti
1603 C2H4F2 1,2-difluoroethane 1AC2 gauche
1604 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1605 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1606 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1607 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1608 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1609 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1610 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1611 CH2BrCH2Cl 1-bromo-2-chloroethane   
1612 CH2BrCH2Cl 1-bromo-2-chloroethane   
1613 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1614 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1615 CH2CHCH2F Allyl Fluoride   
1616 CH2CHCH2F Allyl Fluoride   
1617 CH3CHCHF trans-1-Fluoro-1-propene   
1618 C3H5Cl 1-Propene, 3-chloro- 1AC1
1619 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1620 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1621 CH2FCH2OH 2-fluoroethanol   
1622 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1623 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1624 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1625 CH2FCH2CH3 1-Fluoropropane   
1626 CH3CHFCH3 2-Fluoropropane 1A'Cs
1627 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1628 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1629 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1630 CH3CH2CH2Br n-propyl bromide 1A'Cs
1631 CH3CHBrCH3 i-propyl bromide 1A'Cs
1632 B5H9 pentaborane9   
1633 C5H4 pentatetraene   
1634 C5H5 cyclopentadienyl radical 2B1C2v
1635 C5H5- cylopentadienyl anion 1A1'D5h
1636 C5H6 1,3-Cyclopentadiene 1A1C2v
1637 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1638 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1639 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1640 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1641 C5H6 Cyclopropylacetylene 1A'C1
1642 C5H6 Propellane 1A1D3h
1643 C5H7 cyclopentenyl radical 2A2C2v
1644 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1645 C5H8 1,2-Pentadiene 1A'C1
1646 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1647 C5H8 1,3-Pentadiene, (E)- 1A'C1
1648 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1649 C5H8 1,4-Pentadiene 1AC2
1650 C5H8 1-pentyne 1A'Cs
1651 C5H8 2,3-Pentadiene 1AC1
1652 C5H8 Bicyclo[1.1.1]pentane   
1653 C5H8 Cyclobutane, methylene- 1A'Cs
1654 C5H8 Cyclopentene 1A'Cs
1655 C5H8 Ethenylcyclopropane 1A'Cs
1656 C5H10 1-Butene, 2-methyl- 1AC1
1657 C5H10 2-Butene, 2-methyl- 1A'Cs
1658 C5H10 2-Pentene, (E)- 1A'Cs
1659 C5H10 2-Pentene, (Z)- 1AC1
1660 C5H10 Cyclopentane 1AC1
1661 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1662 CH2CHCH2CH2CH3 1-pentene 1AC1
1663 CH2CHCH2CH2CH3 1-pentene 1AC1
1664 C5H11 2-Methylbut-2-yl radical 1AC1
1665 C5H12 Butane, 2-methyl- 1AC1
1666 C5H12 Pentane 1A1C2v
1667 C5H12 Propane, 2,2-dimethyl- 1A1Td
1668 Si(CH3)4 tetramethylsilane 1A1Td
1669 N2O3 Dinitrogen trioxide 1A'Cs
1670 C3H2N2 Malononitrile 1A1Cs
1671 CH2N4 1H-Tetrazole 1A'Cs
1672 C3H3N2 imidazolyl radical 2B1C2v
1673 C3H3N2- imidizolyl anion 1A1C2v
1674 C4H4N pyrrolide radical 2A2C2v
1675 C4H4N- pyrrolide anion 1A1C2v
1676 C3H4N2 1H-Imidazole 1A'Cs
1677 C3H4N2 1H-Pyrazole 1A'Cs
1678 C3H4N2 2H-Imidazole 1A1C2v
1679 C3H4N2 4H-Imidazole 1A'Cs
1680 C4H5N (E)-2-Butenenitrile 1A'Cs
1681 C4H5N (Z)-2-Butenenitrile 1A'Cs
1682 C4H5N Cyclopropanecarbonitrile 1A'Cs
1683 C4H5N Pyrrole 1A1C2v
1684 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1685 C4H6N+ pyrrole, beta-protonated 1A'Cs
1686 C4H6N+ pyrrole, protonated 1A1C2v
1687 C3H6N2 3-Aminopropionitrile 1A'Cs
1688 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1689 CH3CH2CH2CN Butanenitrile 1A'Cs
1690 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1691 C5H8 Spiropentane 1A1D2d
1692 C4H9N Cyclobutylamine 1A'Cs
1693 C4H9N Pyrrolidine 1A'Cs
1694 C3H10N2 1,2-Diaminopropane 1AC1
1695 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1696 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1697 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1698 NH(C2H5)2 diethylamine 1A'Cs
1699 NC4H12+ tetramethyl ammonium cation 1A1Td
1700 C3O2 Carbon suboxide 1ΣGD∞h
1701 C3O2+ Carbon suboxide cation 2ΠUD∞h
1702 B2O3 diboron trioxide   
1703 B2O3 diboron trioxide   
1704 MgCO3 Magnesium Carbonate 1A1C2v
1705 BeCO3 Beryllium Carbonate 1A1C2v
1706 CaCO3 Calcium Carbonate 1A1C2v
1707 ONONO Nitrosyl nitrite 1A1C2v
1708 PO4--- phosphate 1A1Td
1709 SO4-- sulfate 1A1Td
1710 HOONO2 peroxy nitric acid 1AC1
1711 HSO4- bisulfate anion 1A'Cs
1712 C3H2O2 Propiolic acid 1A'Cs
1713 CHOCOOH oxo acetic acid 1A'Cs
1714 CHOOCHO diformyl ether   
1715 H2SO4 Sulfuric acid 1AC1
1716 H2SeO4 Selenic acid 1AC2
1717 C3H3NO Isoxazole 1A'Cs
1718 C3H3NO Oxazole 1A'Cs
1719 C3H3NS Thiazole   
1720 CH3NO3 Methyl nitrate 1A'Cs
1721 H3PO4 Phosphoric Acid 1AC3
1722 C4H4O Furan 1A1C2
1723 CH3COCCH 3-butyn-2-one 1A'Cs
1724 C4H4S Thiophene 1A1C2v
1725 C4H4Se selenophene   
1726 C3H4O2 β–Propiolactone 1A'Cs
1727 C3H4O2 2-Propenoic acid 1A'Cs
1728 C3H4O2 Methyl glyoxal 1A'Cs
1729 C3H4O2 propanedial 1AC1
1730 C3H4O2 propenalol 1A'Cs
1731 HOCHCCHOH allenediol 1AC2
1732 C2H4O3 1,2,3-trioxolane 1A'Cs
1733 C2H4O3 trioxolane124 1AC2
1734 HOCH2COOH Hydroxyacetic acid 1ACs
1735 CH2CHCONH2 Acrylamide 1ACs
1736 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1737 CH3OCH2CN Methoxyacetonitrile 1AC1
1738 CH5N3S Hydrazinecarbothioamide 1AC1
1739 H2NCH2COOH Glycine 1A'Cs
1740 CH3SO2NH2 methanesulfonamide 1A'Cs
1741 C4H6O cis-2-butenal 1ACs
1742 C4H6O Cyclobutanone 1A1C2v
1743 C4H6O Furan, 2,3-dihydro- 1AC1
1744 C4H6O Furan, 2,5-dihydro- 1A1Cs
1745 CH2CHOCHCH2 Vinyl ether 1A1C2v
1746 CH2CHOCHCH2 Vinyl ether 1AC1
1747 CHOCHCHCH3 2-Butenal 1A'Cs
1748 C4H6S Thiophene, 2,3-dihydro- 1AC1
1749 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1750 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1751 CH2CHSCHCH2 Divinyl sulfide   
1752 C2H6N2O Urea, methyl- 1AC1
1753 C3H6O2 1,3-Dioxolane 1AC1
1754 CH3CH2COOH Propanoic Acid 1A'Cs
1755 CH3COOCH3 methyl acetate 1A'Cs
1756 HCOOC2H5 Ethyl formate 1A'Cs
1757 C2H6O2S Dimethyl sulfone 1A1C2v
1758 CH3SSSCH3 dimethyl trisulfide 1AC2
1759 C3H7NO dimethylformamide 1A'Cs
1760 C3H7NO Propanamide 1A'C1
1761 C2H3OC2H5 Ethene, ethoxy- 1AC1
1762 C4H8O Cyclobutanol 1A'C1
1763 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1764 CH3COCH2CH3 2-Butanone 1AC1
1765 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1766 CHOCH2CH2CH3 Butanal 1A'Cs
1767 C4H8S Thiophene, tetrahydro- 1AC1
1768 C3H8O2 1,3-Propanediol 1A1C1
1769 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1770 C3H8O2 Methane, dimethoxy- 1AC2
1771 C3H8O2 Propylene glycol 1AC1
1772 C3H8S2 1,3-Propanedithiol 1A1C1
1773 C4H10O 1-Butanol 1A'Cs
1774 C4H10O 1-Propanol, 2-methyl- 1AC1
1775 C4H10O 2-Butanol, (.+/-.)- 1AC1
1776 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1777 C4H10O Ethoxy ethane 1A1C2v
1778 C4H10O Methyl propyl ether 1AC1
1779 C4H10O Propane, 2-methoxy- 1A'Cs
1780 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1781 C2H5SC2H5 Diethyl sulfide 1A1C2v
1782 C4H9SH 1-Butanethiol   
1783 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1784 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1785 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1786 FNO3 Fluorine nitrate 1A'Cs
1787 ClONO2 Chlorine nitrate 1A'Cs
1788 BrONO2 Bromine nitrate 1A'Cs
1789 TiCl4 Titanium tetrachloride 1A1Td
1790 ClO4- perchlorate anion 1A1Td
1791 BF4- tetrafluoroboron anion 1A1Td
1792 ClFO3 Perchloryl fluoride 1A1Cs
1793 SO2F2 Sulfuryl fluoride 1A1C2v
1794 SO2Cl2 Sulfuryl chloride 1A1C2v
1795 F3NO Nitrogen trifluoride oxide 1A1C3v
1796 F3PO Phosphoryl fluoride 1A1C3v
1797 Cl3PO Phosphoryl chloride 1A1C3v
1798 CF4 Carbon tetrafluoride 1A1Td
1799 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1800 SiF4 Silicon tetrafluoride 1A1Td
1801 CF2Cl2 difluorodichloromethane 1A1C2v
1802 TiF4 Titanium tetrafluoride 1A1Td
1803 CFCl3 Trichloromonofluoromethane 1A1C3v
1804 CF3Br Bromotrifluoromethane 1A1C3v
1805 GeF4 Germanium tetrafluoride 1A1Td
1806 CCl4 Carbon tetrachloride 1A1Td
1807 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1808 SiCl4 Silane, tetrachloro- 1A1Td
1809 CBrCl2F bromodichlorofluoromethane   
1810 CF3I trifluoroiodomethane 1A1C3v
1811 CBrCl3 Methane, bromotrichloro- 1A1C3v
1812 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1813 GeCl4 Germanium Tetrachloride 1A1Td
1814 CBr2ClF dibromochlorofluoromethane   
1815 CBr2Cl2 dibromodichloromethane 1A1C2v
1816 CCl3I trichloroiodomethane   
1817 CFBr3 fluorotribromomethane 1A1C3v
1818 CFClBrI fluorochlorobromoiodomethane   
1819 CBr3Cl tribromochloromethane 1A1C3v
1820 CF2I2 difluorodiiodomethane   
1821 CBr4 Carbon tetrabromide 1A1Td
1822 CCl2I2 dichlorodiiodomethane   
1823 SiBr4 Silicon tetrabromide 1A1Td
1824 GeBr4 Germanium tetrabromide   
1825 CI4 tetraiodomethane   
1826 SiI4 silicon tetraiodide   
1827 ClOF3 Chlorine trifluoride oxide 1A'Cs
1828 SF4 Sulfur tetrafluoride 1A1C2v
1829 SeF4 Selenium tetrafluoride   
1830 SCl4 Sulfur tetrachloride   
1831 C2HF3 Trifluoroethylene 1A'Cs
1832 C2HF3+ Trifluoroethylene cation 2A"Cs
1833 CHClCCl2 Trichloroethylene 1A'Cs
1834 HClO4 perchloric acid 1ACs
1835 HSO3F Fluorosulfonic acid 1AC1
1836 CF3OH trifluoromethanol 1A'Cs
1837 CH2ClCCCl 1,3-dichloropropyne   
1838 CHCl2CCH 3,3-dichloropropyne   
1839 CHCl2CHO dichloroacetaldehyde 1AC1
1840 CHCl2CHO dichloroacetaldehyde   
1841 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1842 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1843 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1844 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1845 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1846 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1847 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1848 SiCl3CH3 methyltrichlorosilane 1A1C3v
1849 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1850 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1851 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1852 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1853 CH2FCH2CH2F 1,3-difluoropropane   
1854 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1855 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1856 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1857 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1858 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1859 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1860 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1861 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1862 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1863 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1864 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1865 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1866 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1867 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1868 XeF4 Xenon tetrafluoride   
1869 C2H2N2O Furazan   
1870 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1871 NH3BF3 Amminetrifluoroboron 1A1C3v
1872 C6H2 hexatriyne 1ΣgD∞h
1873 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1874 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1875 C6H4 Benzyne 1A1C2v
1876 C6H5 phenyl 2A1C2v
1877 C6H5- phenyl anion 1A1C2v
1878 C6H6 Prismane   
1879 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1880 C6H6 2,4-Hexadiyne 1A1'D3h
1881 C6H6 Benzene 1A1gD6h
1882 C6H6 Benzvalene 1A1C2v
1883 C6H6 Dewar Benzene   
1884 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1885 C6H6 Trimethylenecycopropane 1A'D3h
1886 C6H7+ benzene, protonated 1A1C2v
1887 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1888 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1889 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1890 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1891 C6H8 1,4-Cyclohexadiene 1AgC2v
1892 C6H8 3-Methylenecyclopentene 1AC1
1893 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1894 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1895 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1896 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1897 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1898 C6H10 1,4-Hexadiene, (E)- 1AC1
1899 C6H10 1,4-Hexadiene, (Z)- 1AC1
1900 C6H10 1,5-Hexadiene 1AgC2
1901 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1902 C6H10 1-Hexyne 1A'Cs
1903 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1904 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1905 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1906 C6H10 2-Hexyne 1A'C1
1907 C6H10 3-Hexyne 1A1C2v
1908 C6H10 cyclohexene 1AC2
1909 C6H10 Cyclopentene, 1-methyl- 1AC1
1910 C6H10 Cyclopentene, 3-methyl- 1AC1
1911 C6H10 Cyclopentene, 4-methyl- 1AC1
1912 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1913 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1914 C6H12 (E)-3-methylpent-2-ene 1AC1
1915 C6H12 (E)-hex-3-ene 1AGCi
1916 C6H12 (Z)-3-methylpent-2-ene 1AC1
1917 C6H12 (Z)-hex-2-ene 1AC1
1918 C6H12 (Z)-hex-3-ene 1AC2
1919 C6H12 2,3-dimethylbut-1-ene 1A'C2
1920 C6H12 Cyclohexane 1A1gChair
1921 C6H12 Cyclohexane 1Atwist boat
1922 C6H12 Ethylcyclobutane 1AC1
1923 C6H12 hex-1-ene 1A'Cs
1924 C6H14 Butane, 2,2-dimethyl- 1A'C1
1925 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1926 C6H14 Hexane 1AgC2h
1927 C6H14 Pentane, 2-methyl- 1AC1
1928 C6H14 Pentane, 3-methyl- 1A'Cs
1929 C4N2 2-Butynedinitrile 1ΣgD∞h
1930 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1931 C4H2N2 Fumaronitrile 1AgC2h
1932 C2H2N4 sym-tetrazine 1AgD2h
1933 C3H3N3 1,3,5-Triazine 1A1'D3h
1934 CH3N5 5-Aminotetrazole 1AC1
1935 C4H4N2 1,3-Diazine 1A1C2v
1936 C4H4N2 Pyrazine 1AgD2h
1937 C4H4N2 Pyridazine 1A1C2v
1938 C4H4N2 Succinonitrile 1AgC2h
1939 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1940 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1941 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1942 C5H5N Pyridine 1A1C2v
1943 B3N3H6 borazine 1A1'D3h
1944 C6H6 Fulvene 1A1C2v
1945 C5H6N+ Pyridinium 1A1C2v
1946 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1947 C5H7N (E)-2-Pentenenitrile 1A'Cs
1948 C5H7N (E)-3-Pentenenitrile 1AC1
1949 C5H7N (Z)-2-Pentenenitrile 1AC1
1950 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1951 C5H7N Cyclobutanecarbonitrile 1A'Cs
1952 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1953 C5H9N Butanenitrile, 2-methyl- 1AC1
1954 C5H9N Pentanenitrile 1A'Cs
1955 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1956 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1957 C5H11N Cyclopentanamine 1A'Cs
1958 C5H11N Piperidine 1A'NH equatorial
1959 C5H11N Piperidine 1A'NH axial
1960 C4H12N2 1,2-Butanediamine 1AC1
1961 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1962 Na2CO3 Sodium Carbonate 1A1C2v
1963 C2O4-- oxalate anion 1A1D2d
1964 MgSO4 Magnesium Sulfate 1A1C2v
1965 N2O4 Dinitrogen tetroxide 1AgD2d
1966 C3H2O3 vinylene carbonate   
1967 C2H2O4 Oxalic Acid 1AgC2h
1968 C2H3NO3 Oxamic acid 1A'H out
1969 C2H3NO3 Oxamic acid 1A'H in
1970 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1971 C2H4N2O2 Oxalamide 1AgC2h
1972 C2H4N2S2 Ethanedithioamide 1AGC2h
1973 C2H4CO3 Ethylene carbonate 1A1C2v
1974 C2H4CO3 Ethylene carbonate 1AC2
1975 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1976 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1977 C2H4O4 Formic acid dimer 1AGC2h
1978 C4H5NO 3-Methylisoxazole 1AC1
1979 C4H5NO Isoxazole, 5-methyl- 1AC1
1980 C4H5NS 4-Methylthiazole 1AC1
1981 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1982 C5H6O 2H-Pyran   
1983 C5H6O 2-methylfuran 1A'Cs
1984 C5H6O 3-Methylfuran 1A'Cs
1985 C5H6O Pentadienal   
1986 C5H6S Thiophene, 2-methyl- 1A'Cs
1987 C5H6S Thiophene, 3-methyl- 1A'Cs
1988 C4H6O2 γ–Butyrolactone 1AC1
1989 C4H6O2 2,3-Butanedione 1AgC2h
1990 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1991 C4H6O2 Crotonic Acid 1A'Cs
1992 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1993 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1994 C4H6OS Vinyl sulfoxide 1A'Cs
1995 CH6N4S Carbonothioic dihydrazide 1AC2
1996 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1997 C2H6N2O2 Dimethylnitroamine 1AC1
1998 C3H6O3 1,3,5-Trioxane 1A1C1
1999 C3H6S3 1,3,5-Trithiane 1A1C3v
2000 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
2001 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
2002 C4H7NO 2-Pyrrolidinone 1AC1
2003 C4H7NO Ethoxyacetonitrile 1A'Cs
2004 C4H7NO Methacrylamide 1AC1
2005 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
2006 C3H7ONO Propyl nitrite 1A'Cs
2007 C3H7ONO Propyl nitrite 1AC1
2008 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
2009 CH3CH(NH2)COOH Alanine 1AC1
2010 CH3NHCH2COOH Sarcosine 1AC1
2011 NH2CH2CH2COOH β–alanine 1AC1
2012 NH2COOC2H5 Urethane 1AC1
2013 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
2014 C5H8O Cyclopentanone 1AC2
2015 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
2016 C5H8O Methyl cyclopropyl ketone 1A'Cs
2017 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
2018 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
2019 NH2CONHC2H5 Urea, ethyl- 1AC1
2020 C4H8O2 1,3-Dioxane 1A'Cs
2021 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
2022 C4H8O2 1,4-Dioxane 1AgC2h
2023 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
2024 C4H8O2 Ethyl acetate 1A'Cs
2025 C4H8OS s-Ethyl thioacetate 1AC1
2026 C3H8O3 1,2,3-Propanetriol 1AC1
2027 C3H8O2S (Methylsulfonyl)ethane 1AC1
2028 C4H9NO Butanamide 1AC1
2029 C4H9NO Propanamide, 2-methyl- 1AC1
2030 C5H10O 2-Butanone, 3-methyl- 1AC1
2031 C5H10O 2H-Pyran, tetrahydro- 1A'C1
2032 C5H10O 2-methylbutyraldehyde 1AC1
2033 C5H10O 2-Pentanone 1AC1
2034 C5H10O 3-Pentanone 1A1C2v
2035 C5H10O Cyclopentanol 1AC1
2036 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2037 C5H10O Pentanal 1A'C1
2038 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2039 C5H10S 3-Ethylthio-1-propene 1A'C1
2040 C5H10S Cyclopentanethiol 1AC1
2041 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2042 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2043 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2044 C4H10O2 1,3-Butanediol 1AC1
2045 C4H10O2 1,4-Butanediol 1AgC2h
2046 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2047 C4H10OS Diethyl sulfoxide 1AC1
2048 C4H10S2 1,4-Butanedithiol 1AgC2h
2049 C4H11NO Diethylhydroxylamine 1A'Cs
2050 C5H12O 1-Butanol, 2-methyl- 1AC1
2051 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2052 C5H12O 1-Pentanol 1A'Cs
2053 C5H12O 2-Butanol, 3-methyl- 1AC1
2054 C5H12O 2-Pentanol 1AC1
2055 C5H12O 3-Pentanol 1AC1
2056 C5H12O Butane, 1-methoxy- 1A'Cs
2057 C5H12O Propane, 1-ethoxy- 1A'Cs
2058 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2059 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2060 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2061 C5H12S 1-Pentanethiol 1A'C1
2062 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2063 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2064 C5H12S Butane, 1-(methylthio)- 1A'Cs
2065 C5H12S Ethyl propyl sulfide 1A'Cs
2066 C5H12S Propane, 2-(ethylthio)- 1A'C1
2067 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2068 C4F2 difluorobutadiyne   
2069 ClCOClCO Oxalyl chloride 1AGC2h
2070 CF3CN Acetonitrile, trifluoro- 1A1C3v
2071 B2F4 Diboron tetrafluoride 1A1D2d
2072 B2Cl4 Diboron tetrachloride 1A1D2
2073 C2F4 Tetrafluoroethylene 1AgD2h
2074 C2ClF3 Ethene, chlorotrifluoro-   
2075 CF2CCl2 difluorodichloroethylene 1A1C2v
2076 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2077 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2078 C2Cl4 Tetrachloroethylene 1AgD2h
2079 C2Br4 tetrabromoethene   
2080 CF3OF Trifluoromethylhypofluorite 1A'Cs
2081 SiF5- silicon pentafluoride anion   
2082 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2083 PF5 Phosphorus pentafluoride 1A1'D3h
2084 AsF5 Arsenic pentafluoride 1A1'D3h
2085 PCl5 Phosphorus pentachloride 1A1'C4v
2086 SF5 Sulfur pentafluoride 2A1C4v
2087 SF5+ pentafluoro sulfur cation 1A1'D3h
2088 BrF5 bromine pentafluoride 1A1C4v
2089 ClF5 chlorinepentafluoride 1A1C4v
2090 IF5 pentafluoroiodine   
2091 CF3CHO trifluoroacetaldehyde 1A'Cs
2092 CCl3CHO trichloroacetaldehyde 1A'Cs
2093 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2094 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2095 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2096 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2097 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2098 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2099 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2100 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2101 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2102 CF3COOH trifluoroacetic acid 1A'Cs
2103 C4H3ClO Furan, 2-chloro 1A'Cs
2104 C4H3ClO Furan,3-chloro 1A'Cs
2105 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2106 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2107 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2108 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2109 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2110 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2111 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2112 C5H11Cl Pentane, 1-chloro- 1A'Cs
2113 C4H8O2 Butanoic acid 1AC1
2114 C6H5CH2 benzyl radical 2B1Cs
2115 C7H7 cycloheptatrienyl radical 2A2C2v
2116 C7H7+ cycloheptatrienyl cation 1A1'D7h
2117 C7H8 Norbornadiene 1A1C2v
2118 C7H12 Norbornane 1A1C2v
2119 C7H14 cycloheptane 1AC2
2120 C7H16 2-methylhexane 1AC1
2121 C7H16 3-methylhexane 1AC1
2122 C7H16 heptane 1A1C2v
2123 CH(CN)3 tricyanomethane   
2124 HN=C=C(CN)2 Dicyanoketenimine   
2125 C6H5NH2 aniline 1A'Cs
2126 C6H13N cyclohexanamine 1AC1
2127 C6H15N triethylamine 1AC3
2128 N2O5 Dinitrogen pentoxide  C2
2129 C4H2O3 Maleic Anhydride 1A1C2v
2130 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2131 C5H4O2 furfural 1A'OCCO cis
2132 C5H4O2 furfural 1A'OCCO trans
2133 C6H5O phenoxy radical 2B1C2v
2134 C6H5OH phenol 1A'Cs
2135 C6H6O 2,5-Cyclohexadienone 1A1C2v
2136 HO2CCHNH2CH2OH Serine 1AC1
2137 C5H8O2 Acetylacetone 1AC2
2138 C7H10 Norbornene   
2139 C6H10O cyclohexanone 1A'Cs
2140 C6H12O Oxepane   
2141 C3H7OC3H7 di-n-propyl ether 1A1C2v
2142 C3H7OC3H7 di-n-propyl ether 1AC2
2143 F2CCCF2 tetrafluoroallene   
2144 CF3COO- trifluoro acetate anion 1A'Cs
2145 CF3COF trifluoroacetyl fluoride 1A'Cs
2146 PF6 Hexafluorophosphate neutral 2B2C2v
2147 PF6- Hexafluorophosphate ion 1A1GOh
2148 SF6 Sulfur Hexafluoride 1A1GOh
2149 SeF6 Selenium hexafluoride 1A1GOh
2150 SF5Cl sulfur chloropentafluoride 1A1C4v
2151 CF3CHF2 pentafluoroethane 1A'Cs
2152 C6H5F Fluorobenzene 1A1C2v
2153 C6H5Cl chlorobenzene 1A1C2v
2154 C6H5Br bromobenzene 1A1C2v
2155 C8H6 Calicene 1A1C2v
2156 C6H5CCH phenylacetylene 1A1C2v
2157 C8H6 benzocyclobutadiene 1A1C2v
2158 C8H6 Pentalene 1AgC2h
2159 C6H5CHCH2 Styrene 1A'Cs
2160 C8H8 cubane 1A1GOh
2161 C8H8 cyclooctatetraene 1A1D2d
2162 C6H5CH2CH3 Ethylbenzene 1A'Cs
2163 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2164 C8H14 Bicyclo[2.2.2]octane 1A1D3
2165 C8H16 cyclooctane 1A1D4d
2166 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2167 C8H18 Octane 1AGC2h
2168 C6H5CN phenyl cyanide 1A1C2v
2169 C6H12N2 Triethylenediamine 1A1'D3h
2170 C6H12N2 Triethylenediamine 1A1D3
2171 S4N4 Tetrasulfur tetranitride   
2172 S8 Octasulfur 1A1D4d
2173 C6H4O2 parabenzoquinone 1AgD2h
2174 C6H5CHO benzaldehyde 1A'Cs
2175 C6H5OCH3 Anisole 1A'Cs
2176 C5H9NO2 Proline 1AC1
2177 C6H12O2 Methyl pivalate 1AC1
2178 C6H12O2 Hexanoic acid 1A1Cs
2179 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2180 C4F4 tetrafluorcyclobutadiene 1AGC2h
2181 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2182 CF3CF2Cl pentafluorochloroethane 1A'Cs
2183 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2184 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2185 C2F6 hexafluoroethane 1A1gD3d
2186 C2Cl6 hexachloroethane 1A1gD3d
2187 C6H4F2 orthodifluorobenzene 1A1C2v
2188 C6H4F2 1,4-difluorobenzene 1AgD2h
2189 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2190 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2191 C6H4Cl2 1,4-dichlorobenzene   
2192 C6H5NO nitrosobenzene 1A'Cs
2193 C9H8 Indene 1A'Cs
2194 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2195 C9H12 n-propyl benzene 1A'Cs
2196 C9H20 Nonane 1A1C2v
2197 C(CN)4 tetracyanomethane 1A1Td
2198 C5H4N4 purine 1ACs
2199 C8H7N Indole 1A'Cs
2200 C3H3N3O3 cyanuric acid 1A1'D3h
2201 C6H5COOH benzoic acid 1A'Cs
2202 CH3COC6H5 acetophenone 1AC1
2203 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2204 C3F6 hexafluoropropene   
2205 C6H3F3 Benzene trifluoride 123 1A1C2v
2206 C8H18O 1-Octanol   
2207 C10H8 Azulene 1A1C2v
2208 C10H8 naphthalene 1AgD2h
2209 C10H10 bullvalene   
2210 C10H16 adamantane 1A1Td
2211 C6N4 Tetracyanoethylene 1AGD2h
2212 C10H22 Decane 1AGC2h
2213 C4F6 perfluorobutadiene 1AgC2h
2214 C4F6 perfluorobutadiene 1AC2
2215 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2216 C3F8 perfluoropropane 1A1C2v
2217 Fe(CO)5 Iron pentacarbonyl 1A1C4v
2218 Fe(CO)5 Iron pentacarbonyl 1A1'D3h
2219 B12H12-- Dodecahydrododecaborate(2-)   
2220 C12H8 biphenylene 1AgD2h
2221 C12H10 biphenyl 1AD2
2222 C12H10 Heptalene 1AC2
2223 C6H12O6 Inositol 1A1GD3d
2224 C6F6 hexafluorobenzene 1A1GD6h
2225 S2F10 disulphur decafluoride   
2226 C13H10 Fluorene   
2227 C14H10 Anthracene 1AgD2h
2228 C14H14 Bibenzyl 1AC2
2229 C12H10N2 azobenzene 1AGC2h
2230 C6H5COC6H5 benzophenone 1AC2
2231 C16H10 Pyrene 1AgD2h
2232 C19H16 Triphenylmethane 1AC3
2233 C24H12 Coronene 1A1GD6h
2234 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 He Helium atom he  
4 He- Helium atom anion he-  
5 He+ Helium atom cation he+  
6 HeH Helium hydride heh  
7 He2+ helium diatomic cation he2+  
8 Na+ Sodium atom cation na+  
9 Zn- Zinc atom anion zn-  
10 Zn+ Zinc atom cation zn+  
11 Ti- Titanium atom anion ti-  
12 Ti+ Titanium atom cation ti+  
13 SiH4+ Silane cation sih4+  
14 Cr Chromium atom cr  
15 Mn Manganese atom mn  
16 HI+ Hydrogen iodide cation hi+  
17 Fe Iron atom fe  
18 Co Cobalt atom cobalt  
19 Ni Nickel atom ni  
20 SiN Silicon nitride sin  
21 TiN Titanium mononitride tin  
22 SbN Antimony nitride sbn  
23 CH3O Methoxy radical ch3o  
24 CH3S thiomethoxy ch3s  
25 KI Potassium Iodide ki  
26 ZnF- Zinc monofluoride anion znf-  
27 ZnF+ Zinc monofluoride cation znf+  
28 SbF Antimony monofluoride sbf  
29 SbCl Antimony monochloride sbcl  
30 FHF Hydrogen difluoride fhf  
31 H2F2 Hydrogen fluoride dimer h2f2  
32 CuCN Copper cyanide cucn  
33 HCNN diazomethyl radical hcnn  
34 NH2BHNH2 diaminoborane nh2bhnh2  
35 NH2CH2NH3+ diaminoethane, protonated pdam  
36 CS2H+ Carbon disulfide, protonated cs2h+  
37 HNNO nitrosoazane hnno  
38 CH3CO- Acetyl anion ch3co-  
39 NH3CHO+ Formamide, N-Protonated nh3cho+  
40 H2OH2CO water formaldehyde dimer h2oh2co  
41 CH3OHH2O methanol water dimer ch3ohh2o  
42 FOO Dioxygen monofluoride radical foo  
43 ClOO chloroperoxy radical cloo  
44 ClS2 Sulfur chloride cls2  
45 CH2CHF+ fluoroethene cation ch2chf+  
46 CH3SiFH2 fluoromethylsilane ch3sifh2  
47 B(CH3)3 trimethylborane bme3  
48 SiH(CH3)3 trimethylsilane trimsi  
49 C3H7N Azetidine azet  
50 Li2O2 dilithium dioxide li2o2  
51 Na2O2 disodium dioxide na2o2  
52 C2H2CO cyclopropenone c2h2co  
53 HCCCHO 2-propynal hcccho  
54 C2H2O2+ Ethanedial cation c2h2o2+  
55 H2CS3 thiocarbonic acid h2cs3  
56 C3H4O 2-Propyn-1-ol c107197  
57 C3H4O Methylketene c6004440  
58 NH2CONH2+ Urea cation urea+  
59 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
60 HCOOHH2O Formic acid water dimer hcoohh2o  
61 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
62 CH3COHCH3+ acetone, protonated acetoneh+  
63 H2OCH3OCH3 water dimethylether dimer h2och3och3  
64 Na2F2 Sodium Fluoride Dimer na2f2  
65 AlBr3 Aluminum Bromide albr3  
66 ClO3 Chlorine trioxide clo3  
67 BrO3- Bromate anion bro3-  
68 AsBr3 Arsenic tribromide asbr3  
69 CHCl2I dichloroiodomethane chcl2i  
70 CHI3 Iodoform chi3  
71 C2H2Br2 1,1-dibromoethene c2h2br2  
72 CH2FCHO Fluoroacetaldehyde ch2fcho  
73 CH2CFCH3 2-fluoropropene 2fpro  
74 C3H9O+ trimethyl oxonium cation c3h9o+  
75 C5H7 1,3-pentadienyl radical pdyl  
76 CH3CCCH2CH3 2-Pentyne 2pentyne  
77 C2H3N3 1H-1,2,4-Triazole c288880  
78 C4H5N 2H-pyrrole pyrrole2  
79 C4H5N 3H-pyrrole pyrrole3  
80 CH2CHCH2CN Allylcyanide ch2chch2cn  
81 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
82 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
83 CH3C(O)OO acetyl peroxy radical ch3coo2  
84 C4H4O+ Furan cation furan+  
85 C4H8O Furan, tetrahydro- thf  
86 C4H10O+ 1-Butanol cation butanol1+  
87 CCl4+ Carbon tetrachloride cation ccl4+  
88 CBr3I tribromoiododmethane cbr3i  
89 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
90 CHClCCHCl 1,3-dichloroallene chclcchcl  
91 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
92 NH3BCl3 Amminetrichloroboron nh3bcl3  
93 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
94 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
95 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
96 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
97 C4H9F 1-fluorobutane butaf1  
98 CH3CHFCH2CH3 2-fluorobutane butaf2  
99 C6H6 3,4-Dimethylenecyclobutene cb34m  
100 C6H6+ Benzene cation c6h6+  
101 C6H8 1,3-Cyclohexadiene cyhexadiene13  
102 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
103 C6H12 (E)-2-Hexene e2hexene  
104 C6H12 2,3-dimethyl-but-2-ene tmeet  
105 C6H12 3-methylenepentane c760214  
106 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
107 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
108 C6H12 Cyclopentane, methyl- c96377  
109 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
110 C5H5N E-2,4-pentadienenitrile bdcn  
111 Li2CO3 Lithium Carbonate li2co3  
112 C4H4O2 2(5H)-Furanone furanone  
113 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
114 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
115 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
116 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
117 HCONH2CN2H4 formamide aminomethanimine dimer d13  
118 C5H12S 2-Butanethiol, 2-methyl- c1679090  
119 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
120 C2F4+ Tetrafluoroethylene cation c2f4+  
121 C2FCl3 fluorotrichloroethene c2fcl3  
122 SbCl5 Antimony pentachloride sbcl5  
123 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
124 C6H5CH3 toluene toluene  
125 C7H8 cycloheptatriene cht  
126 C7H8 Quadricyclane qucy  
127 C6H7N 2-Methylpyridine mp  
128 C6H13N 2-Methylpiperidine pip2m  
129 C5H5NO 2(1H)-Pyridinone c72762006  
130 C5H5NO 2(3H)-Pyridinone c9000048  
131 C5H5NO 2(5H)-Pyridinone c9000037  
132 C5H5NO 2-Pyridinol c109104  
133 C5H5NO 3(2H)-Pyridinone c9000004  
134 C5H5NO 3(4H)-Pyridinone c9000026  
135 C5H5NO 3(6H)-Pyridinone c9000015  
136 C5H5NO 3-Pyridinol c109002  
137 C5H5NO 4(1H)-Pryidinone c9000060  
138 C5H5NO 4(3H)-Pryidinone c9000059  
139 C5H5NO 4-Pyridinol c626642  
140 C6H6O 2,4-Cyclohexadienone c24599573  
141 C6H5SH Benzenethiol phsh  
142 C4H8O2S Sulfolane sulfolane  
143 CH(C2H3)3 trivinyl methane tvm  
144 C6H12O hexanal c6h12o  
145 CF3COCl trifluoroacetyl chloride cf3cocl  
146 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
147 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
148 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
149 CCl3CHCl2 pentachloroethane ccl3chcl2  
150 CH3C6H4CH3 meta-xylene mxylene  
151 CH3C6H4CH3 paraxylene pxylene  
152 C4O4-- squarate dianion c4o4--  
153 C4H4N2O2 Uracil uracil  
154 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
155 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
156 IF7 Iodine heptafluoride if7  
157 C6H4F2 metadifluorobenzene mdfb  
158 C6H5NO2 Nitrobenzene c6h5no2  
159 C6N4- tetracyanoethylene anion tcne-  
160 Fe(C5H5)2 ferrocene fecp2  
161 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
162 C12H8 Acenaphthylene acenaph  
163 C14H10 Phenanthrene phenanthrene  
164 C18H12 Tetracene tetracene