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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 B97D3 /aug-cc-pVTZ

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count Species Name State Conformation
1 D Deuterium atom 1SKh
2 D- Deuterium atom anion 2SKh
3 D+ Deuterium atom cation  Kh
4 H Hydrogen atom 1SKh
5 H- Hydrogen atom anion 2SKh
6 H+ Hydrogen atom cation  Kh
7 D2 Deuterium diatomic 1ΣgD∞h
8 H2 Hydrogen diatomic 1ΣgD∞h
9 H2- hydrogen diatomic anion 2Σu+D∞h
10 H2+ Hydrogen cation 2Σg+D∞h
11 HD Deuterium hydride 1ΣgD∞h
12 H3+ hydrogen trimer cation 1A1'D3h
13 He Helium atom 1SKh
14 He Helium atom   
15 He- Helium atom anion 2SKh
16 He+ Helium atom cation 2SKh
17 HeH Helium hydride 2ΣC∞v
18 HeH+ Helium hydride cation 1ΣC∞v
19 He2+ helium diatomic cation 2ΣuD∞h
20 Li Lithium atom 2SKh
21 Li- Lithium atom anion 1SKh
22 Li+ Lithium atom cation 1SKh
23 Na Sodium atom 2SKh
24 Na- Sodium atom anion 1SKh
25 Na+ Sodium atom cation 1SKh
26 Cu Copper atom 2SKh
27 Cu- Copper atom anion 1SKh
28 Cu+ Copper atom cation 1SKh
29 LiH Lithium Hydride 1ΣC∞v
30 LiH- lithium hydride anion 2ΣC∞v
31 LiH+ lithium hydride cation 2ΣC∞v
32 NaH sodium hydride 1ΣC∞v
33 NaH- sodium hydride anion 2ΣC∞v
34 NaH+ sodium hydride cation 2ΣC∞v
35 CuH Copper monohydride 1ΣC∞v
36 Be Beryllium atom 1SKh
37 Be- Beryllium atom anion 2PKh
38 Be+ Beryllium atom cation 2SKh
39 Mg Magnesium atom 1SKh
40 Mg- Magnesium atom anion 2PKh
41 Mg+ Magnesium atom cation 2SKh
42 Zn Zinc atom 1SKh
43 Zn- Zinc atom anion 2PKh
44 Zn+ Zinc atom cation 2SKh
45 BeH beryllium monohydride 2ΣC∞v
46 BeH- berylium monohydride anion 1ΣC∞v
47 BeH+ beryllium monohydride cation 1ΣC∞v
48 MgH magnesium monohydride 2ΣC∞v
49 MgH- magnesium monohydride anion 1ΣC∞v
50 MgH+ magnesium monohydride cation 1ΣC∞v
51 TiH Titanium monohydride 4ΦC∞v
52 ZnH Zinc monohydride 2ΣC∞v
53 ZnH+ Zinc, protonated   
54 BeH2 beryllium dihydride 1ΣgD∞h
55 BeH2+ Beryllium dihydride cation 2ΣC∞v
56 BeH2+ Beryllium dihydride cation 2ΣuD∞h
57 BeH2+ Beryllium dihydride cation   
58 MgH2 magnesium dihydride 1ΣgD∞h
59 ZnH2 Zinc hydride 1ΣgD∞h
60 ZnH2 Zinc hydride 1A1C2v
61 B Boron atom 2PKh
62 B Boron atom 4PKh
63 B- Boron atom anion 3PKh
64 B- Boron atom anion 1DKh
65 B+ Boron atom cation 1SKh
66 Al Aluminum atom 2PKh
67 Al- Aluminum atom anion 3PKh
68 Al- Aluminum atom anion 1DKh
69 Al+ Aluminum atom cation 1SKh
70 Sc Scandium atom 2DKh
71 Sc Scandium atom 4FKh
72 Sc+ Scandium cation 3DKh
73 Ga Gallium atom 2P 
74 Ga- Gallium atom anion 3POh
75 Ga+ Gallium atom cation 1S 
76 BH Boron monohydride 1ΣC∞v
77 BH- boron monohydride anion 2ΠC∞v
78 BH- boron monohydride anion 4ΣC∞v
79 BH+ boron monohydride cation 2ΣC∞v
80 AlH aluminum monohydride 1ΣC∞v
81 AlH- aluminum monohydride anion 2ΠC∞v
82 AlH+ aluminum monohydride cation 2ΣC∞v
83 ScH Scandium monohydride 1ΣC∞v
84 GaH Gallium monohydride 1ΣC∞v
85 GaH+ Gallium monohydride cation 2ΣC∞v
86 BH2 boron dihydride 2A1C2v
87 BH2- boron dihydride anion 3B1C2v
88 BH2- boron dihydride anion 1A1C2v
89 BH2+ Boron dihydride cation 1ΣgD∞h
90 AlH2 aluminum dihydride 2A1C2v
91 AlH2- aluminum dihydride anion 1A1C2v
92 AlH2+ aluminum dihydride cation 1ΣgD∞h
93 BH3 boron trihydride 1A1'D3h
94 BH3- boron trihydride anion 2A2"D3h
95 BH3- boron trihydride anion 2A1C3v
96 BH3+ boron trihydride cation 2E'D3h
97 BH3+ boron trihydride cation 2B2C2v
98 BH3+ boron trihydride cation  C2v
99 AlH3 aluminum trihydride 1A1'D3h
100 AlH3- aluminum trihydride anion 2A2"D3h
101 AlH3- aluminum trihydride anion  C3v
102 AlH3+ aluminum trihydride cation 2ED3h
103 AlH3+ aluminum trihydride cation 2A1C2v
104 GaH3 Gallium trihydride 1A1'D3h
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 Ti- Titanium atom anion 4FKh
118 Ti+ Titanium atom cation 2DKh
119 Ge Germanium atom 3PKh
120 Ge- Germanium anion 4SKh
121 Ge+ Germanium cation 2PKh
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 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 1A1C2v
137 SiH2 silicon dihydride 3B1C2v
138 SiH2- silicon dihydride anion 2B1C2v
139 SiH2+ silicon dihydride cation 2A1C2v
140 GeH2 germylene 1A1C2v
141 GeH2- germylene anion 2B1C2v
142 CH3 Methyl radical 2A1D3h
143 CH3- methyl anion 1A1C3v
144 CH3+ methyl cation 1A1'D3h
145 SiH3 Silyl radical 2A1C3v
146 SiH3- Silyl anion 1A1C3v
147 SiH3+ Silyl cation 1A1'D3h
148 GeH3 Germyl radical 2A1C3v
149 GeH3+ germyl cation 1A1'D3h
150 CD4 methane-d4 1A1Td
151 CH2D2 methane-d2 1A1C2v
152 CH3D methane-d 1A1C3v
153 CH4 Methane 1A1Td
154 CH4+ Methane cation 2B1C2v
155 CH4+ Methane cation 2T2Td
156 CH4+ Methane cation 2B2D2d
157 CHD3 methane-d3 1A1C3v
158 SiH2D2 silane-d2   
159 SiH4 Silane 1A1Td
160 SiH4+ Silane cation 2B1C2v
161 GeH4 Germane 1A1Td
162 SiH5+ Silane, protonated   
163 N Nitrogen atom 4SKh
164 N Nitrogen atom 2DKh
165 N- Nitrogen atom anion 3SKh
166 N+ Nitrogen atom cation 3PKh
167 P Phosphorus atom 4SKh
168 P- Phosphorus atom anion 3PKh
169 P+ Phosphorus atom cation 3PKh
170 V Vanadium atom 4FKh
171 V+ Vanadium atom cation 5DKh
172 As Arsenic atomic 4SKh
173 As- Arsenic anion 3PKh
174 As+ Arsenic cation 3PKh
175 NH Imidogen 3Σ-C∞v
176 NH Imidogen 1Σ+C∞v
177 NH- Imidogen anion 2ΠC∞v
178 NH+ imidogen cation 2ΠC∞v
179 PH phosphorus monohydride 3Σ-C∞v
180 PH phosphorus monohydride 1ΔC∞v
181 PH phosphorus monohydride 1Σ+C∞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 ND2 Amidogen-d2 2B1C2v
188 NH2 Amino radical 2B1C2v
189 NH2- amino anion 1A1C2v
190 NH2+ Amino cation 3B1C2v
191 NH2+ Amino cation 1A1C2v
192 PH2 Phosphino radical 2B1C2v
193 PH2- Phosphino anion 1A1C2v
194 PH2+ Phosphino cation 1A1C2v
195 AsH2 Arsenic dihydride 2A1C2v
196 AsH2+ Arsenic dihydride cation 1A1C2v
197 ND3 Ammonia-d3 1A1C3v
198 NH3 Ammonia 1A1C3v
199 NH3+ ammonia cation 2A2"D3h
200 PH3 Phosphine 1A1C3v
201 PH3+ Phosphine cation 2A1C3v
202 AsH3 Arsine 1A1C3v
203 AsH3+ Arsine cation 2A1C3v
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 DO Hydroxyl-d 2ΠC∞v
220 OH Hydroxyl radical 2ΠC∞v
221 OH- hydroxide anion 1ΣC∞v
222 OH+ hydoxyl cation 3ΣC∞v
223 OH+ hydoxyl cation 3ΠC∞v
224 OH+ hydoxyl cation 1ΣC∞v
225 DS Mercapto-d 2ΠC∞v
226 HS Mercapto radical 2ΠC∞v
227 HS- mercapto anion 1ΣC∞v
228 HS+ sulfur monohydride cation 3ΣC∞v
229 HS+ sulfur monohydride cation 1ΠC∞v
230 CrH Chromium hydride 6ΣC∞v
231 CrH+ Chromium hydride cation 5ΣC∞v
232 HSe Selenium monohydride 2ΠC∞v
233 HSe- selenium monohydride anion 1ΣC∞v
234 HSe+ selenium monohydride cation 3ΣC∞v
235 HSe+ selenium monohydride cation 1ΣC∞v
236 D2O Deuterium oxide 1A1C2v
237 H2O Water 1A1C2v
238 H2O- water anion 2A1C2v
239 H2O- water anion 2A'Cs
240 H2O+ water cation 2B1C2v
241 HDO Water-d1 1A1C2v
242 D2S Hydrogen sulfide-d2 1A1C2v
243 H2S Hydrogen sulfide 1A1C2v
244 H2S- Hydrogen sulfide anion 2B2C2v
245 H2S- Hydrogen sulfide anion 2A'Cs
246 H2S+ Hydrogen sulfide cation 2B1C2v
247 H2Se Hydrogen selenide 1A1C2v
248 H2Se+ Hydrogen selenide cation 2B1C2v
249 H3O+ hydronium cation 1A1C3v
250 H3S+ Sulfonium cation 1A1C3v
251 H3Se+ Hydrogen Selenide, protonated 1A1C3v
252 F Fluorine atom 2PKh
253 F- Fluorine atom anion 1SKh
254 F+ Fluorine atom cation 3SKh
255 F+ Fluorine atom cation 1DKh
256 Cl Chlorine atom 2PKh
257 Cl- Chlorine atom anion 1SKh
258 Cl- Chlorine atom anion  Kh
259 Cl+ Chlorine atom cation 3PKh
260 Cl+ Chlorine atom cation 1DKh
261 Br Bromine atom 2PKh
262 Br- Bromine atom anion 1SKh
263 Br+ Bromine atom cation 3PKh
264 DF Hydrofluoric acid-d 1ΣC∞v
265 HF Hydrogen fluoride 1ΣC∞v
266 HF- hydrogen fluoride anion 2ΣC∞v
267 HF+ hydrogen fluoride cation 2ΠC∞v
268 DCl Hydrochloric acid-d 1ΣC∞v
269 HCl Hydrogen chloride 1ΣC∞v
270 HCl- hydrogen chloride anion 2ΣC∞v
271 HCl+ hydrogen chloride cation 2ΠC∞v
272 HBr hydrogen bromide 1ΣC∞v
273 HBr- hydrogen bromide anion 2ΣC∞v
274 HBr+ hydrogen bromide cation 2ΠC∞v
275 H2F+ dihydrogen fluoride cation 1A1C2v
276 H2Cl+ dihydrogen monochloride cation 1A1C2v
277 H2Br+ protonated hydrogen bromide 2A1C2v
278 Ne Neon atom 1SKh
279 Ne Neon atom   
280 Ne- Neon atom anion 2SKh
281 Ne+ Neon atom cation 2PKh
282 Ar Argon atom 1SKh
283 Ar- Argon atom anion 2SKh
284 Ar+ Argon atom cation 2PKh
285 Fe Iron atom 5DKh
286 Kr Krypton atom 1SKh
287 Kr+ Krypton cation 2PKh
288 HeLi+ Helium Lithium cation   
289 NeH neon hydrogen 2ΣC∞v
290 NeH+ neon hydrogen cation 1ΣC∞v
291 ArH+ Argon hydride cation 1ΣC∞v
292 KrH+ Protonated Krypton 1ΣC∞v
293 Li2 Lithium diatomic 1ΣgD∞v
294 Li2 Lithium diatomic 3ΣuD∞v
295 Li2- lithium diatomic anion 2ΣuD∞h
296 Li2+ lithium diatomic cation 2ΣgD∞h
297 NaLi lithium sodium 1ΣC∞v
298 NaLi- lithium sodium anion 2ΣC∞v
299 NaLi+ lithium sodium cation 2ΣC∞v
300 Na2 Sodium diatomic 1ΣgD∞h
301 Na2- sodium diatomic anion 2ΣuD∞h
302 Na2+ sodium diatomic cation 2ΣgD∞h
303 Cu2 Copper diatomic 1ΣgD∞h
304 LiBe Lithium Beryllium 2ΣC∞v
305 LiMg Lithium magnesium 2ΣC∞v
306 NaBe Sodium Beryllium 2ΣC∞v
307 NaMg Sodium Magnesium 2ΣC∞v
308 Be2 Beryllium diatomic 1ΣgD∞h
309 Be2 Beryllium diatomic 3ΠgD∞h
310 Be2- Beryllium diatomic anion 2ΠuD∞h
311 Be2+ Beryllium diatomic cation 2ΣuD∞h
312 Mg2 Magnesium diatomic 1ΣgD∞h
313 Mg2- magnesium diatomic anion 2ΠUD∞h
314 Mg2+ magnesium diatomic cation 2ΣuD∞h
315 LiB Lithium boride 3ΠC∞v
316 LiAl Lithium Aluminum   
317 NaAl Sodium aluminum 1ΣC∞v
318 BeB Beryllium monoboride 2ΠC∞v
319 B2 Boron diatomic 3ΣgD∞h
320 B2 Boron diatomic 1ΣgD∞h
321 B2 Boron diatomic 5ΣuD∞h
322 B2- Boron diatomic anion 4ΣgD∞h
323 B2+ Boron diatomic cation 2ΠD∞h
324 Al2 Aluminum diatomic 3ΣgD∞h
325 Al2 Aluminum diatomic 1ΣgD∞h
326 Al2 Aluminum diatomic 5ΣuD∞h
327 Al2- aluminum diatomic anion 4ΣgD∞h
328 Al2+ aluminum diatomic cation 2ΣgD∞h
329 Ga2 Gallium diatomic 3Piu 
330 HBBH Diborane(2) 3ΣGD∞h
331 LiBH4 Lithium borohydride 1A1C3v
332 B2H4 Diborane(4) D2d 1A1D2d
333 HBHHBH Diborane(4) C2V 1A1C2v
334 B2H6 Diborane 1AgD2h
335 B2H6+ Diborane cation   
336 Al2H6 dialane 1AGD2h
337 Ga2H6 digallane 1AGD2h
338 LiC Lithium Carbide 4ΣC∞v
339 BeC Beryllium Carbide 3Σ-C∞v
340 BC boron monocarbide 4Σ-C∞v
341 BC boron monocarbide 2ΠC∞v
342 BC- boron monocarbide anion 3ΠuC∞v
343 BC- boron monocarbide anion 1Σg+C∞v
344 BC+ boron monocarbide cation 3ΣC∞v
345 BC+ boron monocarbide cation 1ΣC∞v
346 AlC Aluminum carbide 4ΣC∞v
347 BSi Boron silicide 4ΣC∞v
348 BSi Boron silicide 2ΣC∞v
349 C2 Carbon diatomic 1Σg+D∞h
350 C2 Carbon diatomic 3ΠuD∞h
351 C2 Carbon diatomic 1Πu 
352 C2- carbon diatomic anion 2ΣgD∞h
353 C2+ carbon diatomic cation 4ΣgD∞h
354 C2+ carbon diatomic cation 2ΠD∞h
355 SiC silicon monocarbide 3ΣC∞v
356 SiC silicon monocarbide 1ΣC∞v
357 SiC- silicon monocarbide anion 2ΣgC∞v
358 SiC+ silicon monocarbide cation 2ΠC∞v
359 Si2 Silicon diatomic 3ΣgD∞h
360 Si2 Silicon diatomic 1ΣgD∞h
361 Si2- silcon diatomic anion 2ΣgD∞h
362 Si2+ silcon diatomic cation 2ΠD∞h
363 GeC Germanium monocarbide 1ΣC∞v
364 SiGe Silicon Germanium   
365 Ge2 Germanium diatomic 3ΣgD∞h
366 Ge2 Germanium diatomic 1ΣGD∞h
367 C2H Ethynyl radical 2ΣC∞v
368 C2H- Ethynyl anion 1ΣC∞v
369 C2H+ Ethynyl cation 3ΠC∞v
370 C2H+ Ethynyl cation 1A'Cs
371 C2H+ Ethynyl cation 1ΣC∞v
372 ZnCH2 Zinc methylene 3B1C2v
373 ZnCH2 Zinc methylene 1A1C2v
374 ZnCH2 Zinc methylene 1A'Cs
375 C2H2 Acetylene 1ΣgD∞h
376 C2H2+ acetylene cation 2ΠuD∞h
377 C2H2+ acetylene cation   
378 CCH2 vinylidene 1A1C2v
379 CCH2 vinylidene 3B2C2v
380 H2CC- vinylidene anion   
381 HCCH- acetylene anion   
382 HCCH- acetylene anion   
383 Si2H2 disilyne   
384 Si2H2 disilyne   
385 Si2H2 disilyne   
386 Si2H2 disilyne   
387 CH3Li methyl lithium 1A1C3v
388 CuCH3 monomethyl copper 1A1C3v
389 ZnCH3 Zinc monomethyl 2A1C3v
390 C2H3 vinyl 2A'Cs
391 C2H3+ vinyl cation 1A1C2V bridging H
392 C2H3+ vinyl cation 1A1C2V HCCH2
393 C2H4 Ethylene 1AgD2h
394 C2H4- Ethylene anion 2B2gD2h
395 C2H4- Ethylene anion 2AgC2h
396 C2H4+ Ethylene cation 2B3uD2h
397 C2H4+ Ethylene cation 2B3D2
398 CH3CH methylmethylene 3A"Cs
399 CH2SiH2 silaethylene 1A1C2v
400 Si2H4 Disilene   
401 Si2H4 Disilene   
402 Si2H4 Disilene   
403 C2H5 Ethyl radical 2A'Cs
404 C2H5- Ethyl anion 1A'Cs
405 C2H5+ Ethyl cation 1A1C2v
406 C2H5+ Ethyl cation 1A'Cs
407 C2H6 Ethane 1A1gD3d
408 C2H6 Ethane 1A1'D3h
409 C2H6+ ethane cation 2BgC2h
410 C2H6+ ethane cation 2AgCi
411 C2H6+ ethane cation 2A1gD3d
412 CH3SiH3 methyl silane 1A1C3
413 Si2H6 disilane 1EuD3d
414 GeH3CH3 methyl germane 1A1C3v
415 C2H7+ Ethane, protonated 1AC2
416 C2H7+ Ethane, protonated 1A1gD3d
417 LiN Lithium Nitride 3ΣC∞v
418 LiN Lithium Nitride 1ΣC∞v
419 LiN+ Lithium Nitride cation 4ΣC∞v
420 LiN+ Lithium Nitride cation 2ΠC∞v
421 LiP Lithium monophosphide   
422 LiP Lithium monophosphide   
423 BeN Beryllium mononitride 4ΣC∞v
424 BeN Beryllium mononitride 2ΠC∞v
425 BeN- Beryllium mononitride anion 1ΣC∞v
426 BeN+ Beryllium mononitride cation 3ΣC∞v
427 BeN+ Beryllium mononitride cation 1ΣC∞v
428 MgN Magnesium Nitride   
429 MgN Magnesium Nitride   
430 BN- boron nitride anion 2ΣC∞v
431 AlN- aluminum mononitride anion 2ΣC∞v
432 AlN+ aluminum mononitride cation 2ΠC∞v
433 AlP Aluminum monophosphide 3ΣC∞v
434 AlP Aluminum monophosphide 3ΠC∞v
435 GaN Gallium mononitride 3ΠC∞v
436 GaN Gallium mononitride 1ΣC∞v
437 GaAs Gallium arsenide 3Π 
438 GaAs Gallium arsenide 1Σ 
439 BN boron nitride 3ΠC∞v
440 BN boron nitride 1ΣC∞v
441 BN+ boron nitride cation 2ΠC∞v
442 AlN Aluminum nitride 3ΠiC∞v
443 AlN Aluminum nitride 1ΣC∞v
444 CN Cyano radical 2ΣC∞v
445 CN- cyanide anion 1ΣC∞v
446 CN+ Cyano cation 1ΣC∞v
447 CP Carbon monophosphide 2ΣC∞v
448 CP- carbon monophosphide anion 1ΣC∞v
449 CP+ carbon monophosphide cation 3ΣC∞v
450 CP+ carbon monophosphide cation 1ΣC∞v
451 SiN Silicon nitride 2ΣC∞v
452 SiN- silicon mononitride anion 1ΣC∞v
453 SiN+ silicon mononitride cation 3ΠC∞v
454 SiP Silicon monophosphide 2ΠC∞v
455 SiP- Silicon monophosphide anion 1ΣC∞v
456 SiP+ Silicon monophosphide cation 3ΣC∞v
457 SiP+ Silicon monophosphide cation 1ΣC∞v
458 TiN Titanium mononitride 2ΣC∞v
459 N2 Nitrogen diatomic 1ΣgD∞h
460 N2 Nitrogen diatomic   
461 N2- nitrogen diatomic anion 2ΠgD∞h
462 N2+ diatomic nitrogen cation 2ΣgD∞h
463 PN Phosphorus mononitride 1ΣC∞v
464 PN- phosphorus nitride anion 2ΠC∞v
465 PN+ phosphorus nitride cation 2ΠC∞v
466 P2 Phosphorus diatomic 1ΣgD∞h
467 P2- phosphorus diatomic anion 2ΠgD∞h
468 P2+ phosphorus diatomic cation 2ΠUD∞h
469 AsN Arsenic mononitride 1ΣC∞v
470 AsP Arsenic monophosphide 1ΣC∞v
471 As2 Arsenic diatomic 1ΣgD∞h
472 HNB hydrogen nitrogen boron 2ΣC∞v
473 HNC hydrogen isocyanide 1ΣC∞v
474 HCN Hydrogen cyanide 1ΣC∞v
475 HCN- Hydrogen cyanide anion 2A'Cs
476 HCN+ hydrogen cyanide cation 2ΠC∞v
477 HNC+ hydrogen isocyanide cation   
478 HCP Phosphaethyne 1ΣC∞v
479 HCP+ Phosphaethyne cation   
480 NNH Dinitrogen monohydride 2A'Cs
481 NNH+ Dinitrogen monohydride cation 1ΣC∞v
482 HPO Hydrogen phosphorus oxide 1A'Cs
483 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
484 LiNH2 lithium amide   
485 HBNH Boranimine 1ΣC∞v
486 CNH2 Aminomethylidyne radical 2B2C2v
487 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
488 H2CN Dihydrogen cyanide radical 2B2C2v
489 H2CN+ hydrocyanonium cation 1A1C2v
490 HCNH methyleneazane 2A'CS cis
491 HCNH methyleneazane 2A'CS trans
492 HCNH+ N-protonated HCN 1ΣC∞v
493 H2NN Isodiazene   
494 N2H2 (E)-diazene 1AgC2h
495 N2H2 (Z)-Diazene 1A1C2v
496 N2H2+ trans-diazene cation 2AGC2h
497 CH2NH Methanimine 1A'Cs
498 CH2NH+ Methanimine cation   
499 CHNH2 aminomethylene   
500 CHNH2+ Aminocarbene cation   
501 CH2PH Phosphaethene 1A'Cs
502 BH2NH2 Boranamine   
503 CH2NH2+ methyleneamine cation 1A1C2v
504 N2H4 Hydrazine 1AC2
505 N2H4+ hydrazine cation 2AGC2h
506 P2H4 Diphosphine 1AC2
507 CH3NH2 methyl amine 1A'Cs
508 CH3PH2 Methyl phosphine 1A'Cs
509 SiH3NH2 Silane, amino   
510 N2H5+ protonated hydrazine 1A'Cs
511 BH3PH3 borane phosphine   
512 BH3NH3 borane ammonia 1A1C3v
513 CH3NH3 methyl ammonium radical 2A1C3v
514 CH3NH3+ protonated methylamine 1A1C3v
515 NH3NH3 Ammonia Dimer 1AgC2h
516 NH3NH3 Ammonia Dimer 1A'Cs
517 N2H7+ ammonia ammonium dimer   
518 LiO lithium oxide 2ΣC∞v
519 LiO- lithium oxide anion 1ΣC∞v
520 LiO- lithium oxide anion 3ΣC∞v
521 LiO+ lithium oxide cation 3ΣC∞v
522 LiO+ lithium oxide cation 1ΣC∞v
523 LiS Lithium monosulfide 2ΠC∞v
524 LiS+ Lithium sulfide cation 3ΣC∞v
525 NaO sodium monoxide 2ΣC∞v
526 NaO- sodium oxide anion 1ΣC∞v
527 NaO+ sodium oxide cation 3ΣC∞v
528 NaS Sodium sulfide 2ΠC∞v
529 CuO Copper Monoxide 2ΠC∞v
530 LiSe Lithium monoselenide   
531 BeO beryllium oxide 1ΣC∞v
532 BeO- Beryllium monoxide anion 2ΣC∞v
533 BeO+ Beryllium monoxide cation 2ΠC∞v
534 BeS beryllium sulfide 1ΣC∞v
535 MgO magnesium oxide 1Σ+C∞v
536 MgO- magnesium oxide anion 2ΣC∞v
537 MgO+ magnesium oxide cation 2ΠC∞v
538 MgS magnesium sulfide 1ΣC∞v
539 MgS- magnesium sulfide anion 2ΣC∞v
540 MgS+ magnesium sulfide cation 2ΠC∞v
541 ZnO zinc monoxide 1ΣC∞v
542 ZnS Zinc sulfide 1Σ+C∞v
543 ZnS Zinc sulfide 3ΠC∞v
544 BeS- Beryllium monosulfide anion 2ΣC∞v
545 BeS+ Beryllium monosulfide cation 2ΠC∞v
546 BO boron monoxide 2ΣC∞v
547 BO- boron monoxide anion 1ΣC∞v
548 AlO Aluminum monoxide 2ΣC∞v
549 AlO- Aluminum monoxide anion 1ΣC∞v
550 AlO+ aluminum monoxide cation 1ΣC∞v
551 BS boron sulfide 2ΣC∞v
552 BS- boron monosulfide anion 1ΣC∞v
553 BS+ boron monosulfide cation 1ΣC∞v
554 AlS Aluminum sulfide 2ΣC∞v
555 AlS- aluminum monosulfide anion 1ΣC∞v
556 AlS+ aluminum monosulfide cation 1ΣC∞v
557 ScO Scandium monoxide 2ΣC∞v
558 GaO Gallium monoxide 2ΣC∞v
559 GaS Gallium monosulfide   
560 BO+ boron monoxide cation 1ΣC∞v
561 CO Carbon monoxide 1ΣC∞v
562 CO Carbon monoxide 3ΠC∞v
563 CO- carbon monoxide anion 2ΠC∞v
564 CO+ carbon monoxide cation 2ΣC∞v
565 CS carbon monosulfide 1ΣC∞v
566 CS- carbon monosulfide anion 2ΠC∞v
567 CS+ carbon monosulfide cation 2ΣC∞v
568 SiO Silicon monoxide 1ΣC∞v
569 SiO- silicon monoxide anion 2ΠC∞v
570 SiO+ silicon monoxide cation 2ΣC∞v
571 SiS silicon monosulfide 1ΣC∞v
572 SiS- silicon monosulfide anion 2ΠC∞v
573 SiS+ silicon monosulfide cation 2ΣC∞v
574 TiO Titanium monoxide 3ΔC∞v
575 CSe Carbon monoselenide 1ΣC∞v
576 CSe- Carbon monoselenide anion 2ΠC∞v
577 CSe+ Carbon monoselenide cation 2ΣC∞v
578 GeO Germanium monoxide 1ΣC∞v
579 SiSe Silicon Monoselenide   
580 SiSe+ Silicon Monoselenide cation   
581 GeSe Germanium monoselenide   
582 NO Nitric oxide 2ΠC∞v
583 NO- nitric oxide anion 3ΣC∞v
584 NO- nitric oxide anion 1ΔC∞v
585 NO+ nitric oxide cation 1ΣC∞v
586 NS Mononitrogen monosulfide 2ΠC∞v
587 NS- nitrogen sulfide anion 3ΣC∞v
588 NS- nitrogen sulfide anion 1ΣC∞v
589 NS+ nitrogen sulfide cation 1ΣC∞v
590 PO Phosphorus monoxide 2ΠC∞v
591 PO- phosphorus monoxide anion 3ΣC∞v
592 PO+ phosphorus monoxide cation 1ΣC∞v
593 PS phosphorus sulfide 2ΣC∞v
594 PS- phosphorus monosulfide anion 3ΣC∞v
595 PS- phosphorus monosulfide anion 1ΣC∞v
596 PS+ phosphorus monosulfide cation 1ΣC∞v
597 VO Vanadium monoxide 4Σ- 
598 AsO Arsenic monoxide 2ΠC∞v
599 NSe Nitrogen monoselenide 2ΠC∞v
600 AsS Arsenic monosulfide 2ΠC∞v
601 PSe Phosphorus monoselenide 2ΠC∞v
602 AsSe Arsenic monoselenide 2ΠC∞v
603 O2 Oxygen diatomic 3ΣgD∞h
604 O2 Oxygen diatomic 1ΔgD∞h
605 O2 Oxygen diatomic 1Σu-D∞h
606 O2- oxygen diatomic anion 2ΠD∞h
607 O2-- dioxygen dianion   
608 O2+ diatomic oxygen cation 2ΠgD∞h
609 SO Sulfur monoxide 3ΣC∞v
610 SO Sulfur monoxide 1ΣC∞v
611 SO- sulfur monoxide anion 2ΠC∞v
612 SO+ sulfur monoxide cation 2ΠC∞v
613 S2 Sulfur diatomic 3ΣgD∞h
614 S2 Sulfur diatomic 1ΣD∞h
615 S2- sulfur diatomic anion 2ΠD∞h
616 S2+ sulfur diatomic cation 2ΠD∞h
617 SeO Selenium monoxide 3ΣC∞v
618 SeO Selenium monoxide 1?C∞v
619 SeO- selenium monoxide anion 2ΠC∞v
620 SeO+ selenium monoxide cation 2ΠC∞v
621 SeS Selenium monosulfide 3ΣC∞v
622 SeS- selenium monosulfide anion 2ΠC∞v
623 SeS+ selenium monosulfide cation 2ΠC∞v
624 Se2 Selenium diatomic 3ΣgD∞h
625 Se2 Selenium diatomic 1Σg+D∞h
626 Se2- selenium diatomic anion 2ΠD∞h
627 Se2+ selenium diatomic cation 2ΠgD∞h
628 LiOH lithium hydroxide 1ΣC∞v
629 NaOH sodium hydroxide 1ΣC∞v
630 BeOH beryllium monohydroxide 2A'Cs
631 BeOH beryllium monohydroxide 2ΣC∞v
632 MgOH magnesium hydroxide 2A'Cs
633 HBO Boron hydride oxide 1ΣC∞v
634 HBS hydrogen boron sulfide 1ΣC∞v
635 COH Hydroxymethylidyne   
636 HCO Formyl radical 2A'Cs
637 HCO- formyl anion 1A'Cs
638 HCO+ Formyl cation 1ΣC∞v
639 HCS Thioformyl radical 2A'Cs
640 HCS Thioformyl radical 2ΠC∞v
641 HCS- Thioformyl anion 1A'Cs
642 HCS- Thioformyl anion 3A"Cs
643 HCS+ Thioformyl cation 1ΣC∞v
644 HNO Nitrosyl hydride 1A'Cs
645 HNO- Nitrosyl hydride anion 2A"Cs
646 HNO+ Nitrosyl hydride cation 2A'Cs
647 HNS Sulfur imide 1A'Cs
648 HNS- Sulfur imide anion 2ACs
649 HO2 Hydroperoxy radical 2A"Cs
650 HO2 Hydroperoxy radical 2ΠC∞v
651 HO2- Hydroperoxy anion 1A'Cs
652 HO2+ Hydroperoxy cation 3A"Cs
653 HO2+ Hydroperoxy cation 3ΣC∞v
654 HO2+ Hydroperoxy cation 1A'Cs
655 HSO+ Sulfur Monoxide, S-protonated   
656 SOH Sulfur Hydroxide   
657 SOH+ Sulfur Monoxide, protonated   
658 HS2 Thiosulfeno radical 2A"Cs
659 H2CO Formaldehyde 1A1C2v
660 H2CO- formaldehyde anion 2A'Cs
661 H2CO- formaldehyde anion   
662 H2CO+ formaldehyde cation 2B2C2v
663 HOCH hydroxycarbene 1A'CS trans
664 HOCH hydroxycarbene 1A'CS cis
665 H2CS Thioformaldehyde 1A1C2v
666 H2CS- thioformaldehyde anion   
667 H2CS- thioformaldehyde anion   
668 H2CS+ thioformaldehyde cation 2B2C2v
669 H2CSe Selenoformaldehyde   
670 H2O2 Hydrogen peroxide 1AC2
671 H2O2 Hydrogen peroxide 1AgC2h
672 H2O2+ Hydrogen peroxide cation 2BgC2h
673 H2O2+ Hydrogen peroxide cation 2A1C2v
674 H2OO water oxide   
675 HOSH hydrogen thioperoxide   
676 H2S2 Disulfane 1AC2
677 H2S2+ hydrogen disulfide cation 2BgC2h
678 H2Se2 hydrogen diselenide   
679 CH2OH Hydroxymethyl radical 2AC1
680 CH2OH+ hydroxymethyl cation 1A'Cs
681 CH3O Methoxy radical 2A'C1
682 CH3O- methoxy anion 1A1C3v
683 CH3S thiomethoxy 2A'C3v
684 NH2OH hydroxylamine 1A'Cs
685 NH2OH+ Hydroxylamine cation   
686 NH3O Ammonia Oxide 1A1C3v
687 H2POH Phosphinous acid 1A1'CS trans
688 H2POH Phosphinous acid 1A1'CS cis
689 H3PO Phosphine oxide 1A1C3v
690 NH2SH Thiohydroxylamine   
691 NH2SH Thiohydroxylamine   
692 NH3S sulfidoazane   
693 H3O2+ hydrogen peroxide, protonated 1A'Cs
694 CH3OH Methyl alcohol 1A'Cs
695 CH3OH- Methyl alcohol anion 2A'Cs
696 CH3OH- Methyl alcohol anion 2A'CS eclipsed
697 CH3OH+ Methyl alcohol cation 2A"Cs
698 CH3OH+ Methyl alcohol cation 2AC1
699 CH3SH Methanethiol 1A'Cs
700 SiH3OH silanol   
701 CH3SeH Methane selenol 1A'Cs
702 NH2OH2+ protonated hydroxylamine   
703 NH3OH+ N-protonated hydroxylamine   
704 H2OH2O water dimer 1A'Cs
705 CH3OH2+ Methanol, protonated 1A'Cs
706 CH3SH2+ protonated methylsulfide 1A'Cs
707 H2ONH3 Water Ammonia Dimer 1A'C1
708 H5O2+ Dihydroxonium ion 1AC2
709 LiF lithium fluoride 1ΣC∞v
710 LiCl lithium chloride 1ΣC∞v
711 LiCl- lithium chloride anion 2ΣC∞v
712 LiCl+ lithium chloride cation 2ΠC∞v
713 NaF sodium fluoride 1ΣC∞v
714 NaF- sodium fluoride anion 2ΣC∞v
715 NaF+ sodium fluoride cation 2ΣC∞v
716 NaCl Sodium Chloride 1ΣC∞v
717 NaCl- sodium chloride anion 2ΣC∞v
718 NaCl+ sodium chloride cation 2ΠC∞v
719 CuF Copper monofluoride 1ΣC∞v
720 LiBr Lithium Bromide 1ΣC∞v
721 LiBr- lithium bromide anion 2ΣC∞v
722 LiBr+ lithium bromide cation 2ΠC∞v
723 CuCl Copper monochloride 1ΣC∞v
724 NaBr Sodium Bromide 1ΣC∞v
725 NaBr- sodium bromide anion 2ΣC∞v
726 NaBr+ sodium bromide cation 2ΠC∞v
727 LiF- lithium fluoride anion 2ΣC∞v
728 LiF+ lithium fluoride cation 2ΠC∞v
729 BeF Beryllium monofluoride 2ΣC∞v
730 BeF- Beryllium monofluoride anion 1ΣC∞v
731 BeF+ Beryllium monofluoride cation 1ΣC∞v
732 BeCl beryllium monochloride 2ΣC∞v
733 MgF Magnesium monofluoride 2ΣC∞v
734 MgF- magnesium fluoride anion 1ΣC∞v
735 MgF+ magnesium fluoride cation 1ΣC∞v
736 MgCl magnesium monochloride 2ΣC∞v
737 MgCl- magnesium monochloride anion 1ΣC∞v
738 MgCl+ magnesium monochloride cation 1ΣC∞v
739 ZnF Zinc monofluoride 2ΣC∞v
740 ZnF- Zinc monofluoride anion 1ΣC∞v
741 ZnCl Zinc monochloride 2ΣC∞v
742 BeCl- beryllium monochloride anion 1ΣC∞v
743 BeCl+ beryllium monochloride cation 1ΣC∞v
744 BF Boron monofluoride 1ΣC∞v
745 BF- Boron monofluoride anion 2ΠC∞v
746 BF+ Boron monofluoride cation 2ΣC∞v
747 AlF Aluminum monofluoride 1Σ+C∞v
748 AlF- Aluminum monofluoride anion 2ΠC∞v
749 AlF+ Aluminum monofluoride cation 2ΣC∞v
750 BCl boron monochloride 1ΣC∞v
751 BCl- boron monochloride anion 2ΠC∞v
752 BCl+ boron monochloride cation 2ΣC∞v
753 AlCl Aluminum monochloride 1ΣC∞v
754 AlCl- aluminum monochloride anion 2ΠC∞v
755 AlCl+ aluminum monochloride cation 2ΣC∞v
756 ScF Scandium monofluoride 1ΣC∞v
757 ScF Scandium monofluoride 3ΔC∞v
758 BBr Boron monobromide 1ΣC∞v
759 GaF Gallium monofluoride 1ΣC∞v
760 AlBr Aluminum monobromide   
761 GaCl Gallium monochloride 1ΣGC∞v
762 GaBr Gallium monobromide   
763 CF Fluoromethylidyne 2ΠC∞v
764 CF- carbon monofluoride anion 3ΣC∞v
765 CF- carbon monofluoride anion 1ΣC∞v
766 CF+ carbon monofluoride cation 1ΣC∞v
767 CCl carbon monochloride 2ΠC∞v
768 CCl- carbon monochloride anion 3ΣC∞v
769 CCl+ carbon monochloride cation 1ΣC∞v
770 SiF silicon monofluoride 2ΠC∞v
771 SiF- silicon monofluoride anion 3ΣC∞v
772 SiF- silicon monofluoride anion 1ΣC∞v
773 SiF+ silicon monofluoride cation 1ΣC∞v
774 SiCl Clorosilylidyne 2ΠC∞v
775 SiCl- silicon monochloride anion 3ΣC∞v
776 SiCl+ silicon monochloride cation 1ΣC∞v
777 CBr Carbon monobromide 2ΠC∞v
778 GeF Germanium monofluoride 2ΠC∞v
779 GeF+ Germanium monofluoride cation 1ΣC∞v
780 GeCl Germanium monochloride 2ΠC∞v
781 GeCl+ Germanium monochloride cation   
782 SiBr Silicon monobromide 2ΠC∞v
783 SiBr+ Silicon monobromide cation   
784 NF nitrogen fluoride 3ΣC∞v
785 NF nitrogen fluoride 1ΣC∞v
786 NF- nitrogen monofluorine anion 2ΠC∞v
787 NF+ nitrogen monofluoirde cation 2ΠC∞v
788 NCl nitrogen monochloride 3ΣC∞v
789 NCl nitrogen monochloride 1ΣC∞v
790 NCl- nitrogen monochloride anion 2ΠC∞v
791 NCl+ nitrogen monochloride cation 2ΠC∞v
792 PF phosphorus monofluoride 3ΣC∞v
793 PF phosphorus monofluoride 1ΔC∞v
794 PF phosphorus monofluoride 1ΣC∞v
795 PF- phosphorus monofluoride anion 2ΠC∞v
796 PF+ phosphorus monofluoride cation 2ΠC∞v
797 PCl phosphorus chloride 3ΣC∞v
798 PCl phosphorus chloride 1ΣC∞v
799 PCl- phosphorus monochloride anion 2ΠC∞v
800 PCl+ phosphorus monochloride cation 2ΠC∞v
801 AsF Arsenic monofluoride 3ΣC∞v
802 AsF Arsenic monofluoride 1ΔC∞v
803 AsF Arsenic monofluoride 1ΣC∞v
804 NBr nitrogen monobromide 3Σ-C∞v
805 AsCl Arsenic monochloride 3ΣC∞v
806 PBr Phosphorus monobromide   
807 FO Oxygen monofluoride 2ΠC∞v
808 FO- flourine oxide anion 1ΣC∞v
809 FO+ fluorine monoxide cation 3ΣC∞v
810 ClO Monochlorine monoxide 2ΠC∞v
811 ClO- chlorine monoxide anion 1ΣC∞v
812 ClO+ chlorine monoxide cation 3ΣC∞v
813 ClO+ chlorine monoxide cation 1ΣC∞v
814 SF Monosulfur monofluoride 2ΠC∞v
815 SF- sulfur monofluoride anion 1ΣC∞v
816 SF+ sulfur monofluoride cation 3ΣC∞v
817 SF+ sulfur monofluoride cation 1ΣC∞v
818 SCl sulfur monochloride 2ΠC∞v
819 SCl- sulfur monochloride anion 1ΣC∞v
820 SCl+ sulfur monochloride cation 3ΣgC∞v
821 SCl+ sulfur monochloride cation 1ΣC∞v
822 BrO Bromine monoxide 2ΠC∞v
823 BrO- Bromine monoxide anion 1ΣC∞v
824 BrO+ Bromine monoxide cation   
825 SeF Selenium monofluoride 2ΠC∞v
826 SBr Sulfur monobromide radical   
827 SBr+ Sulfur monobromide cation   
828 SeCl Selenium monochloride 2ΠC∞v
829 SeBr Selenium monobromide   
830 BrCl Bromine monochloride 1ΣC∞v
831 F2 Fluorine diatomic 1ΣgD∞h
832 F2- flourine diatomic anion 2ΣuD∞h
833 F2+ flourine diatomic cation 2ΠgD∞h
834 ClF Chlorine monofluoride 1Σ+C∞v
835 ClF- clorine monofluoride anion 2ΣC∞v
836 ClF+ clorine monofluoride cation 2ΠC∞v
837 Cl2 Chlorine diatomic 1ΣgD∞h
838 Cl2- chlorine diatomic anion 2ΣuD∞h
839 Cl2+ chlorine diatomic cation 2ΠgD∞h
840 BrF Bromine monofluoride 1ΣC∞v
841 BrF- bromine fluoride anion 2ΣC∞v
842 BrF+ bromine fluoride cation 2ΠC∞v
843 BrCl- bromine chloride anion 2ΣC∞v
844 BrCl+ bromine chloride cation 2ΠC∞v
845 Br2 Bromine diatomic 1ΣgD∞h
846 Br2- bromine diatomic anion 2ΣuD∞h
847 Br2+ bromine diatomic cation 2ΠgD∞h
848 HCF Fluoromethylene 1A'Cs
849 HCF Fluoromethylene 3A"Cs
850 HCCl Chloromethylene 1A'Cs
851 HCCl Chloromethylene 3A"Cs
852 HCCl Chloromethylene 3ΣC∞v
853 HSiF fluorosilylene   
854 HSiCl Chlorosilylene   
855 HSiBr monobromosilylene   
856 CHBr bromomethylene 1A'Cs
857 CHBr bromomethylene 3A"Cs
858 HOF Hypofluorous acid 1A'Cs
859 DOCl Hypochlorous acid-d 1A'Cs
860 HOCl hypochlorous acid 1A'Cs
861 HOCl+ hypochlorous acid cation   
862 HOBr Hypobromous acid 1A'Cs
863 HOBr+ Hypobromous acid cation 2A"Cs
864 F2H+ Fluorine, protonated 1A'Cs
865 FHF Hydrogen difluoride 2ΠD∞h
866 FHF- Hydrogen difluoride anion 1ΣgD∞h
867 ClFH+ Chlorine fluoride, F-protonated   
868 FClH+ Chlorine fluoride, Cl-protonated   
869 Cl2H+ Chlorine, protonated 1A'Cs
870 CH2Br bromomethyl radical 2A'Cs
871 CH2Br bromomethyl radical   
872 CH2F fluoromethyl radical 2ACs
873 CH2F+ fluoromethyl cation   
874 CH2Cl+ chloromethyl cation   
875 CH2Cl chloromethyl radical 2A'Cs
876 CH2Cl chloromethyl radical 2B1C2v
877 NH2F monofluoroamine 1A'Cs
878 NH2Cl chloramine 1A'Cs
879 H2F2 Hydrogen fluoride dimer 1AgCs
880 CH3F+ methyl fluoride cation   
881 CD3F methylfluoride-d3 1A1C3v
882 CH3F Methyl fluoride 1A1C3v
883 CD3Cl methyl chloride d3 1A1C3v
884 CH3Cl Methyl chloride 1A1C3v
885 CH3Cl+ Methyl chloride cation   
886 SiH3F monofluorosilane 1A1C3v
887 SiH3Cl chlorosilane 1A1C1
888 CH3Br methyl bromide 1A1C3v
889 GeH3F monofluorogermane   
890 GeH3Cl monochlorogermane   
891 SiH3Br bromosilane 1A1C3v
892 NH3Cl+ protonated monochloroammonia   
893 CH3ClH+ methyl chloride, protonated   
894 NH4Cl Ammonium chloride   
895 LiNe+ Lithium Neon cation   
896 Ne2 Neon diatomic 1ΣgD∞h
897 Ne2+ Neon diatomic cation 2ΣuD∞h
898 Ar2 Argon diatomic 1SgD∞h
899 Li3 Lithium trimer 2B2C2v
900 Li3+ Lithium trimer cation 1A1'D3h
901 C3 carbon trimer 1ΣgD∞h
902 C3 carbon trimer 1A1C2v
903 C3+ carbon trimer cation 2ΣuD∞h
904 C3+ carbon trimer cation 2B2C2v
905 SiC2 Silicon dicarbide   
906 C3H3 Propargyl radical 2B1Cs
907 C3H3- Propargyl anion 1A'Cs
908 C3H3- Propargyl anion 1A1C2v
909 C3H3+ cyclopropenyl cation 1A1D3h
910 C3H3+ Propargyl cation 1A1C2v
911 C3H4 cyclopropene 1A1C2v
912 CH2CCH2 allene 1A1D2d
913 CH3CCH propyne 1A'C3v
914 C3H5 Allyl radical 2A2C2v
915 C3H5 Allyl radical 2A"Cs
916 C3H5+ Allyl cation 1A1C2v
917 CH3CHCH 1-propenyl radical 2A'Cs
918 Zn(CH3)2 dimethyl zinc 1A1'D3h
919 Zn(CH3)2 dimethyl zinc 1A1GD3d
920 Zn(CH3)2 dimethyl zinc 1A1C2v
921 C3H6 Cyclopropane 1A1'D3h
922 CH2CHCH3 Propene 1A'Cs
923 C3H7 n-Propyl radical 2A"C1
924 C3H7+ cyclopropane, protonated   
925 CH3CHCH3 Isopropyl radical 2AC2
926 CH3CHCH3+ Isopropyl cation 1AC2
927 C3H8 Propane 1A1C2v
928 SiH2(CH3)2 dimethylsilane 1A1C2v
929 Si3H8 trisilane   
930 LiCN lithium cyanide 1ΣC*V LiCN
931 LiCN lithium cyanide 1A'Cs
932 LiCN lithium cyanide 1ΣC*V LiNC
933 NaCN Sodium Cyanide 1ΣC∞v
934 NaCN Sodium Cyanide 1ACs
935 NaCN Sodium Cyanide 1ΣC∞v
936 CuCN Copper cyanide 1ΣC∞v
937 CuCN Copper cyanide 3ΠCs
938 ZnCN Zinc monocyanide 2ΣC∞v
939 ZnNC Zinc isocyanide 2ΣC∞v
940 AlCN Aluminum monocyanide   
941 AlNC Aluminum isocyanide   
942 CN2 3H-Diazirin-3-ylidene 1A1C2v
943 CNN Diazocarbene   
944 NCN Cyanoimidogen 3ΣgD∞h
945 NCN Cyanoimidogen 1ΣgD∞h
946 N3 azide radical 2ΠgD∞h
947 N3- azide anion 1ΣGD∞h
948 N3+ azide cation 3ΣC∞v
949 HCCN cyanomethylene 3A"Cs
950 HCCN cyanomethylene 3ΣC∞v
951 HN3 hydrogen azide 1A'Cs
952 HN3+ Hydrazoic acid cation   
953 HNCNH diiminomethane 1AC2
954 CH2N2 diazirine 1A1C2v
955 CH2NN diazomethane 1A1C2v
956 NH2CN cyanamide 1A'Cs
957 NH2CN cyanamide 1A1C2v
958 HNNNH+ 1,2-Triazadienium   
959 NH2NN+ hydrazoic acid, protonated   
960 CH3CN Acetonitrile 1A1C3v
961 CH3CN- acetonitrile anion 2EC3v
962 CH3CN- acetonitrile anion 2A'Cs
963 CH3CN+ Acetonitrile cation 2EC3v
964 CH3CN+ Acetonitrile cation 2A"Cs
965 CH3NC methyl isocyanide 1A1C3v
966 CHNCH2 2H-Azirine   
967 CHNHCH 1H-Azirine   
968 H2CCNH Ethenimine   
969 H2CNCH methyleneaminomethylene   
970 HCCNH2 Ethynamine   
971 HCNCH2+ 2H-Azirine cation   
972 NH2CNH+ cyanamide, cn protonated   
973 NH3CN+ cyanamide, amine protonated   
974 CH2CHNH vinylazine 2A"CS cis
975 CH2CHNH vinylazine 2A"CS trans
976 CH3CHN methylmethaniminyl radical 2A'Cs
977 NHCHNH2 aminomethanimine 1AC1
978 C2H5N Aziridine 1A'C1
979 CH2CHNH2 aminoethene 1AC1
980 CH2NCH3 N-methylmethanimine 1A'Cs
981 CH3CHNH ethanimine 1A'CS NH up
982 CH3CHNH ethanimine 1A'CS NH down
983 C2H6N+ aziridine, protonated 1A1C2v
984 NH2CH2NH2 diaminomethane 1A1C2v
985 NH2CH2NH2 diaminomethane 1AC2
986 CH3CH2NH2 Ethylamine 1A'Cs
987 CH3CH2NH2 Ethylamine   
988 CH3NHCH3 Dimethylamine 1A'Cs
989 CH3PHCH3 dimethylphosphine 1A'Cs
990 Li2O dilithium oxide 1ΣgD∞h
991 Li2O+ dilithium oxide cation 2ΠD∞h
992 Li2S dilithium sulfide 1ΣGD∞h
993 Li2S dilithium sulfide 1A1C2v
994 Na2O disodium monoxide 1ΣgLinear
995 Na2O disodium monoxide 1A1C2v
996 Na2S Sodium sulfide   
997 Na2S Sodium sulfide   
998 LiO2 Lithium dioxide   
999 NaO2 Sodium superoxide   
1000 CCO Dicarbon monoxide 3ΣC∞v
1001 CCO Dicarbon monoxide 1ΠC∞v
1002 CNO- fulminate 1ΣC∞v
1003 NCO isocyanato radical 2ΠC∞v
1004 NCO- cyanate 1ΣC∞v
1005 SCN thiocyanato radical 2ΠC∞v
1006 SCN- thiocyanide anion 1ΣC∞v
1007 BO2 Boron dioxide 2A'D∞h
1008 BO2- Boron dioxide anion 1ΣgD∞h
1009 BO2+ Boron dioxide cation 3ΣgD∞h
1010 BO2+ Boron dioxide cation 1ΠgD∞h
1011 N2O Nitrous oxide 1ΣC∞v
1012 N2O- Nitrous oxide anion 2A'Cs
1013 N2O+ Nitrous oxide cation 2ΠC∞v
1014 NNS Nitrogen sulfide 1ΣC∞v
1015 PPO Phosphorus oxide phosphide 1ΣC∞v
1016 CO2 Carbon dioxide 1ΣgD∞h
1017 CO2- Carbon dioxide anion 2A1C2v
1018 CO2- Carbon dioxide anion 2ΠuD∞h
1019 CO2+ Carbon dioxide cation 2ΠgD∞h
1020 CO2+ Carbon dioxide cation 2ΠC∞v
1021 OCS Carbonyl sulfide 1ΣC∞v
1022 OCS+ Carbonyl sulfide cation 2ΠC∞v
1023 SiO2 silicon dioxide 1ΣgD∞h
1024 CS2 Carbon disulfide 1ΣgD∞h
1025 CS2- Carbon disulfide anion 2A1C2v
1026 CS2+ Carbon disulfide cation 2ΠD∞h
1027 TiO2 Titanium dioxide 1A1C2v
1028 SiS2 Silicon disulfide 1ΣGD∞h
1029 GeO2 Germanium dioxide 1ΣgD∞h
1030 OCSe Carbonyl selenide 1ΣC∞v
1031 SCSe Carbon sulfide selenide   
1032 GeS2 Germanium disulfide 1ΣGD∞h
1033 CSe2 Carbon diselenide 1A1D∞h
1034 NO2 Nitrogen dioxide 2A1C2v
1035 NO2- Nitrogen dioxide anion 1A1C2v
1036 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1037 NSO sulfinyl amidogen   
1038 PO2 Phosphorus dioxide 2A1C2v
1039 PO2- Phosphorus dioxide anion 1A1C2v
1040 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1041 SNO Nitrogen oxide sulfide   
1042 AsO2 Aresenic dioxide 2A1C2v
1043 O3 Ozone 1A1Cs
1044 O3- Ozone anion 2B1C2v
1045 O3- Ozone anion  Cs
1046 O3+ Ozone cation 2A1C2v
1047 SO2 Sulfur dioxide 1A1C2v
1048 SO2- Sulfur dioxide anion 2B1C2v
1049 SO2+ Sulfur dioxide cation 2A1C2v
1050 SSO Disulfur monoxide 1A'Cs
1051 S3 Sulfur trimer 1A1C2v
1052 S3 Sulfur trimer   
1053 S3- Sulfur trimer anion 2B1C2v
1054 S3+ Sulfur trimer cation 2B2C2v
1055 SeO2 Selenium dioxide 1A1C2v
1056 HCCO ketenyl radical 2ΠC∞v
1057 HCCO ketenyl radical 2A"Cs
1058 HCNO fulminic acid 1ΣC∞v
1059 HCNO fulminic acid 1A'Cs
1060 HNCO Isocyanic acid 1A'Cs
1061 HOCN cyanic acid 1A'Cs
1062 HNCS Isothiocyanic acid   
1063 HSCN thiocyanic acid 1A'Cs
1064 HCO2- formate anion 1A1C2v
1065 HCOO formate neutral radical 2A'Cs
1066 HOCO Hydrocarboxyl radical 1A'cis
1067 HOCO Hydrocarboxyl radical 1A'trans
1068 HOCO+ Hydrocarboxyl cation 1A'Cs
1069 HNO2 Nitrous acid 1A'Cs
1070 HNO2+ nitrous acid cation 2A'Cs
1071 O3H+ protonated ozone 1A'Cs
1072 O3H+ protonated ozone   
1073 SO2H+ protonated sulfur dioxide 1A'Cs
1074 C2H2O Oxirene 1A1C2v
1075 CH2CO Ketene 1A1C2v
1076 CH2CO+ Ketene cation 2B1C2v
1077 HCCOH ethynol 1A'Cs
1078 CH2CS Thioketene   
1079 Be(OH)2 Beryllium hydroxide   
1080 Mg(OH)2 Magnesium dihydroxide 1AgC2h
1081 Mg(OH)2 Magnesium dihydroxide 1AC2
1082 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1083 NH2NO Nitrosamide 1AC1
1084 CH2O2 Dioxirane 1A1C2v
1085 H2COO Dioxymethyl radical 2A'Cs
1086 H2COO+ dioxymethyl cation 2A'Cs
1087 HCOOH Formic acid 1A'Cs
1088 HCOOH Formic acid   
1089 H2O3 Hydrogen trioxide 1AC2
1090 HSSSH trisulfane 1AC2
1091 HSSSH trisulfane 1A'Cs
1092 NaOCH3 Sodium methoxide 1A1C3v
1093 BH3CO Borane carbonyl 1A1C3v
1094 CH2CHO Vinyloxy radical 2A"Cs
1095 CH2COH+ ketene, protonated   
1096 CH3CO Acetyl radical 2A'Cs
1097 CH3CO- Acetyl anion 1A'Cs
1098 CH3CO+ acetyl cation 1A1C3v
1099 CHONH2 formamide 1A'Planar
1100 CHONH2 formamide 1ANon-Planar
1101 HOCHNH hydroxymethylimine 1A'CS H all up
1102 HOCHNH hydroxymethylimine 1A'CS OH down
1103 HOCHNH hydroxymethylimine 1A'CS CH up
1104 CHSNH2 thioformamide   
1105 NHCHSH Methanimidothioic acid   
1106 CH2OOH CH2OOH radical 2AC1
1107 CH3OO methylperoxy radical 2A"Cs
1108 CH3OO- methylperoxy anion 1A'Cs
1109 CH3OO- methylperoxy anion 1A'Cs
1110 CH3OO+ methylperoxy cation 1A'Cs
1111 CH3OO+ methylperoxy cation 1A'CS eclipsed
1112 C2H4O Ethylene oxide 1A1C2v
1113 C2H4O+ ethylene oxide cation   
1114 CH2CHOH ethenol 1A'Cs
1115 CH3CHO Acetaldehyde 1A'Cs
1116 CH3CHO+ acetaldehyde cation   
1117 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1118 C2H4S Thiirane 1A1C2v
1119 CH2CHSH Ethenethiol   
1120 CH3CHS Thioacetaldehyde 1A'C1
1121 H2CONH2+ protonated formamide 1A'Cs
1122 NH2CHOH+ Formamide, O-protonated   
1123 CH2(OH)2 methanediol 1AC2
1124 CH3OOH Methyl peroxide 1AC1
1125 CH3SSH Hydrogen methyl disulfide   
1126 HSCH2SH Methanedithiol   
1127 H2OH2CO water formaldehyde dimer 1AC1
1128 C2H4OH+ ethylene oxide, protonated 1A'Cs
1129 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1130 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1131 CH3CH2O Ethoxy radical 2A'Cs
1132 CH3OCH2 methoxymethyl radical 2AC1
1133 NH2CH2OH aminomethanol   
1134 CH3CH2OH Ethanol 1A'Cs
1135 CH3OCH3 Dimethyl ether 1A1C2v
1136 CH3CH2SH ethanethiol 1A'Cs
1137 CH3CH2SH ethanethiol 1AC1
1138 CH3SCH3 Dimethyl sulfide 1A1C2v
1139 CH3SCH3+ dimethyl sulfide cation   
1140 CH3SeCH3 dimethylselenide 1A1C2v
1141 CH3OHH2O methanol water dimer 1A'C1
1142 H2OCH3OH water methanol dimer 1AC1
1143 CuF2 Copper difluoride 2ΠgD∞h
1144 ZnF2 Zinc difluoride 1ΣGD∞h
1145 ZnF2 Zinc difluoride 1A1C2v
1146 CNF iso cyanogen fluoride 1ΣC∞v
1147 FCN Cyanogen fluoride 1ΣC∞v
1148 ClCN chlorocyanogen 1ΣC∞v
1149 BrCN Cyanogen bromide 1ΣC∞v
1150 FBO Boron monofluoride monoxide   
1151 BeF2 Beryllium fluoride 1ΣgD∞h
1152 MgF2 Magnesium fluoride 1ΣgD∞h
1153 BeCl2 Beryllium chloride 1ΣgD∞h
1154 MgCl2 Magnesium dichloride 1ΣgC2v
1155 ZnCl2 Zinc dichloride 1ΣGD∞h
1156 ZnCl2 Zinc dichloride 1A1C2v
1157 BeBr2 Beryllium bromide   
1158 FCO Carbonyl fluoride 2A'Cs
1159 FCO+ Carbonyl fluoride cation 1ΣC∞v
1160 ClCO carbonyl monochloride 2A'Cs
1161 ClCO carbonyl monochloride 2ΣC∞v
1162 BF2 Boron difluoride radical 2A1C2v
1163 FNO Nitrosyl fluoride 1A'Cs
1164 ClNO Nitrosyl chloride 1A'Cs
1165 FNS Thionitrosyl fluoride 1A'Cs
1166 FSN Thiazyl fluoride 1A'Cs
1167 OPCl Phosphorus oxychloride   
1168 BrNO Nitrosyl bromide 1A'Cs
1169 CF2 Difluoromethylene 1A1D∞h
1170 CF2 Difluoromethylene 3B1C2v
1171 CF2- Difluoromethylene anion 2B1C2v
1172 CF2+ Difluoromethylene cation 2A1C2v
1173 CFCl chlorofluoromethylene 1A'Cs
1174 SiF2 Silicon difluoride 1A1C2v
1175 SiF2 Silicon difluoride 3B1C2v
1176 CCl2 dichloromethylene 1A1C2v
1177 CCl2- dichloromethylene anion 2B1C2v
1178 CCl2+ dichloromethylene cation 2A1C2v
1179 SiCl2 Dichlorosilylene 1A1C2v
1180 GeF2 Germanium difluoride 1A1C2v
1181 GeCl2 Germanium dichloride 1A1C2v
1182 CBr2 dibromomethylene 1A1C2v
1183 CBr2 dibromomethylene 3B1C2v
1184 FOO Dioxygen monofluoride radical 2A"Cs
1185 FOO+ Fluorine dioxide cation   
1186 ClOO chloroperoxy radical 2A"Cs
1187 ClOO+ chloroperoxy cation 1A'Cs
1188 OClO Chlorine dioxide 2B1D∞h
1189 OClO- Chlorine dioxide anion 1A'Cs
1190 OClO+ Chlorine dioxide cation 1A1C2v
1191 ClSO Sulfur chloride oxide 2A"Cs
1192 ClS2 Sulfur chloride 2A"Cs
1193 BrOO Bromine dioxide   
1194 OBrO Bromine dioxide radical 2B1C2v
1195 NF2 Difluoroamino radical 2B1C2v
1196 NF2+ Difluoroamino cation 1A1C2v
1197 PF2 Phosphorus difluoride   
1198 PF2+ Phosphorus difluoride cation   
1199 FClO chlorosyl fluoride 1A'Cs
1200 F2O Difluorine monoxide 1A1C2v
1201 ClOF Chlorine hypofluorite 1A'Cs
1202 SF2 sulfur difluoride 1A1C2v
1203 SF2- sulfur difluoride anion 2A'Cs
1204 SF2- sulfur difluoride anion 2ΠD∞h
1205 SF2+ sulfur difluoride cation 2B1C2v
1206 Cl2O Dichlorine monoxide 1A1C2v
1207 SCl2 Sulfur dichloride 1A1C2v
1208 SeF2 Selenium difluoride   
1209 BrOCl Bromine hypochlorite 1A'Cs
1210 SeCl2 Selenium Dichloride   
1211 SBr2 Sulfur dibromide   
1212 SeBr2 Selenium dibromide   
1213 BrOBr Bromine oxide 1A1C2v
1214 F3- trifluoride anion 1ΣgD∞h
1215 F3- trifluoride anion 1ΣC∞v
1216 Cl3- trichloride anion 1ΣgD∞h
1217 Br3- tribromide anion   
1218 SFCl Sulfur chloride fluoride   
1219 HCCF Fluoroacetylene 1ΣC∞v
1220 HCCF+ fluoroacetylene cation 2ΠC∞v
1221 HCCCl Chloroacetylene 1ΣC∞v
1222 HCCBr bromoacetylene 1ΣC∞v
1223 HFCO formyl fluoride 1A'Cs
1224 COHCl Formyl chloride 1A'Cs
1225 COHBr Formyl bromide 1A'Cs
1226 BHF2 Difluoroborane 1A1C2v
1227 BHCl2 Borane, dichloro- 1A1C2v
1228 CHF2 difluoromethyl radical 2ACs
1229 CHF2+ difluoromethyl cation   
1230 CHFCl Chlorofluoromethyl radical   
1231 CHFCl+ Chlorofluoromethyl cation   
1232 CHCl2+ dichloromethyl cation   
1233 CHBr2 dibromomethyl radical   
1234 HOClO Chlorous acid 1AC1
1235 HOClO Chlorous acid 1A'Cs
1236 NHF2 difluoramine   
1237 NHCl2 dichloroamine   
1238 CH2F2 Methane, difluoro- 1A1C2v
1239 CH2FCl fluorochloromethane 1A'Cs
1240 SiH2F2 difluorosilane   
1241 CH2Cl2 Methylene chloride 1A1C2v
1242 CH2BrF Methane, bromofluoro- 1A'Cs
1243 CH2BrCl Methane, bromochloro- 1A'Cs
1244 CH2Br2 dibromomethane 1A1C2v
1245 SiH2Cl2 dichlorosilane 1A1C2v
1246 CH3MgBr Methyl Magnesium Bromide   
1247 CH2CHF Ethene, fluoro- 1A'Cs
1248 CH2CHF+ fluoroethene cation 2A"Cs
1249 C2H3Cl Ethene, chloro- 1A'Cs
1250 C2H3Br vinyl bromide 1A'Cs
1251 CH2FOH fluoromethanol   
1252 CH3OCl methyl hypochlorite 1A'Cs
1253 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1254 CHClCH3 1-chloroethyl radical 2AC1
1255 C2H5F fluoroethane 1A'Cs
1256 CH3CH2Cl Ethyl chloride 1A'Cs
1257 C2H5Br Ethyl bromide 1A'Cs
1258 C4 Carbon tetramer 3ΣgD∞h
1259 C4 Carbon tetramer   
1260 C4+ Carbon tetramer cation 2ΠgD∞h
1261 C4H2 Diacetylene 1ΣgD∞h
1262 C4H2+ diacetlyene cation 2ΠgD∞h
1263 C2H3CCH 1-Buten-3-yne 1A'C1
1264 C4H4 cyclobutadiene 1AgD2h
1265 C4H4 cyclobutadiene 1A1gD4h
1266 C4H4 Tetrahedrane   
1267 H2CCCCH2 Butatriene 1AgD2h
1268 C4H6 1-Methylcyclopropene 1AC1
1269 C4H6 Cyclobutene 1A1C2v
1270 C4H6 Methylenecyclopropane 1A1C2v
1271 CH2CCHCH3 1,2-Butadiene 1A'C1
1272 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1273 CH2CHCHCH2 1,3-Butadiene 1AC2
1274 CH3CCCH3 2-Butyne 1A1'D3h
1275 CHCCH2CH3 1-Butyne 1A'Cs
1276 CH3CHCHCH2 methylallyl radical 2A"Cs
1277 C4H8 methylcyclopropane 1A'Cs
1278 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1279 CH2CHCH2CH3 1-Butene 1AC1
1280 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1281 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1282 Al(CH3)3 trimethyl aluminum 1A'C3h
1283 C(CH3)3 Tert-butyl radical 2A"C3v
1284 CH2CH(CH3)2 Isobutyl radical 2A'C1
1285 CH3CHCH2CH3 2-Butyl radical 1AC1
1286 CH3CH(CH3)CH3 Isobutane 1A1C3v
1287 CH3CH2CH2CH3 Butane 1AgAnti
1288 CH3CH2CH2CH3 Butane 1AGauche
1289 SiH(CH3)3 trimethylsilane 1A1C3v
1290 Li3N trilithium nitride 1A'D3h
1291 Li3N trilithium nitride 1A1C3v
1292 C2N2 Cyanogen 1ΣgD∞h
1293 C2N2+ Cyanogen cation 2ΠgD∞h
1294 P4 Phosphorus tetramer 1A1Td
1295 As4 Arsenic tetramer 1A1Td
1296 HCCCN Cyanoacetylene 1ΣC∞v
1297 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1298 H2CNCN cyanamide, methylene   
1299 HNCCNH Ethenediimine   
1300 C3H3N acrylonitrile 1A'Cs
1301 C3H3N+ acrylonitrile cation 2A"Cs
1302 NH2CCNH2 Diaminoacetylene 1AC2
1303 NH2CH2CN Aminoacetonitrile 1A'Cs
1304 C2H5CN ethyl cyanide 1A'Cs
1305 CH5N3 Guanidine 1AC1
1306 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1307 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1308 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1AC2
1309 H2NCHCHNH2 diaminoethylene   
1310 CH6N3+ guanidinium 1A1'D3h
1311 CH6N3+ guanidinium 1A1D3
1312 C3H7N Cyclopropylamine 1A'C1
1313 CH7N3 triaminomethane   
1314 C4H8 cyclobutane 1A1D2d
1315 C2H8N2 Ethylenediamine 1AgC2h
1316 CH3NHNHCH3 dimethyl hydrazine 1AC2
1317 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1318 N(CH3)3 Trimethylamine 1A1C3v
1319 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1320 N(SiH3)3 trisilylamine   
1321 As(CH3)3 trimethyl arsine 1A1C3v
1322 (CH3)3NH+ protonated trimethyl amine   
1323 C3H7NH3+ n-propylamine, protonated 1A'Cs
1324 C3O Tricarbon monoxide 1ΣC∞v
1325 B2O2 Diboron dioxide 1ΣgD∞h
1326 ONNO NO dimer 1Agtrans C2H
1327 ONNO NO dimer 1A1cis C2V
1328 S2N2 Disulfur dinitride 1AGD2h
1329 CO3 Carbon trioxide 1A1C2v
1330 CO3-- carbonate 1A1'D3h
1331 CS3-- Carbonotrithioate   
1332 NO3 Nitrogen trioxide 2A1'all bonds equal
1333 NO3 Nitrogen trioxide 2B2one short, two long
1334 NO3 Nitrogen trioxide 2B2one long, two short
1335 NO3- nitrate anion 1A1'D3h
1336 NO3+ nitrogen trioxide cation 1A1C2v
1337 NO3+ nitrogen trioxide cation 1A1'D3h
1338 SO3 Sulfur trioxide 1A1'D3h
1339 SO3- Sulfur trioxide anion 2A1pyramidal
1340 SO3- Sulfur trioxide anion 2A2"planar
1341 SO3-- Sulfate dianion   
1342 SO3+ Sulfur trioxide cation 2A2'D3h
1343 SeO3 selenium trioxide 1A1'D3h
1344 SeO3 selenium trioxide 1A1C2v
1345 S4 Sulfur tetramer   
1346 S4 Sulfur tetramer   
1347 S4 Sulfur tetramer   
1348 HCO3- bicarbonate anion 1A'Cs
1349 HNO3 Nitric acid 1A'Cs
1350 HSO3 Hydroxysulfonyl radical 2AC1
1351 C3H2O Propadienal   
1352 C3H2O Propadienal   
1353 C2H2O2 Ethanedial 1AgC2h
1354 C2H2O2+ Ethanedial cation 2AGC2h
1355 H2CO3 Carbonic acid 1A1C2v
1356 H2NO3+ Nitric Acid, Protonated 1A1C2v
1357 H2SO3 Sulfurous acid 1A'Cs
1358 H2SO3 Sulfurous acid 1A'Cs
1359 C2H3NO Nitrosoethylene   
1360 CH3NCO methylisocyante   
1361 HOCH2CN cyanomethanol   
1362 CH3COO- acetate anion 1A'eclipsed
1363 CH3COO- acetate anion  offset. at
1364 CH3NO2 Methane, nitro- 1A'Cs
1365 CH3ONO Methyl nitrite 1A'C1
1366 NH2COOH Carbamic acid 1A'Cs
1367 NH2COOH Carbamic acid 1AC1
1368 H3BO3 Boric acid 1A'C3h
1369 H3AlO3 Aluminum hydroxide   
1370 H3CO3+ carbonic acid, protonated 1A'C3h
1371 C3H4O 2-Propyn-1-ol 1A'Cs
1372 C3H4O allenol 1A'Cs
1373 C3H4O Cyclopropanone 1A1C2v
1374 C3H4O Methylketene 1A'Cs
1375 CH2CHCHO Acrolein 1A'Cs
1376 CH2CHCHO Acrolein   
1377 NH2CONH2 Urea 1AC2
1378 NH2CONH2 Urea 1A'Cs
1379 NH2CONH2+ Urea cation 2A2C2
1380 NH2CSNH2 Thiourea 1AC2
1381 C2H4O2 1,3-dioxetane 1AgD2h
1382 C2H4O2 1,3-dioxetane  C2v
1383 CH3COOH Acetic acid 1A'Cs
1384 CH3OCHO methyl formate 1A'Cs
1385 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1386 H2OHCOOH Water formic acid dimer 1 1AC1
1387 H2OHCOOH Water formic acid dimer 2 1AC1
1388 HCOOHH2O Formic acid water dimer 1AC1
1389 HOCH2OOH hydroxy methyl peroxide 1AC1
1390 CH2C(OH)NH2 1-amino vinyl alchohol   
1391 CH3C(OH)=NH Ethaninidic acid   
1392 CH3CHNOH Acetaldoxime 1A'CS trans
1393 CH3CONH2 Acetamide 1A'C1
1394 CH3CSNH2 Ethanethioamide   
1395 C2H5OO ethylperoxy radical 2A'Cs
1396 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1397 C3H5OH Cyclopropanol 1AC1
1398 C3H6O 2-Propen-1-ol 1AC1
1399 C3H6O 2-Propen-1-ol 1A'Cs
1400 C3H6O Acetone enol 1A'Cs
1401 C3H6O Oxetane 1A1C2v
1402 C3H6O Propylene oxide 1AC1
1403 CH3CH2CHO Propanal 1A'Cs
1404 CH3COCH3 Acetone 1A1C2v
1405 CH3COCH3 Acetone 1AC2
1406 CH3COCH3 Acetone 3A"Cs
1407 CH3COCH3- acetone anion 2A'Cs
1408 C3H6S Thietane 1A'Cs
1409 C3H6S Thiirane, methyl- 1AC1
1410 CH3CSCH3 Thioacetone 1A1C2v
1411 C2H6O2 1,2-Ethanediol 1AgC2h
1412 CH3OOCH3 dimethylperoxide 1AgC2h
1413 CH3OOCH3 dimethylperoxide 1AC2
1414 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1415 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1416 CH3SSCH3 Disulfide, dimethyl 1AC2
1417 HOCH2CH2NH2 monoethanolamine 1A'Cs
1418 HOCH2CH2NH2 monoethanolamine 1AC1 OH out
1419 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1420 C3H7OH 1-Propanol 1A'Cs
1421 C3H7OH 1-Propanol   
1422 CH3CHOHCH3 Isopropyl alcohol 1AC1
1423 CH3OC2H5 Ethane, methoxy- 1A'Cs
1424 C3H7SH 1-Propanethiol 1A'Cs
1425 CH3CHSHCH3 2-Propanethiol 1A'Cs
1426 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1427 H2OCH3OCH3 water dimethylether dimer 1AC1
1428 Li2F2 Lithium fluoride dimer   
1429 Na2Cl2 Disodium dichloride 1AgC2h
1430 C2F2 difluoroacetylene 1ΣgD∞h
1431 C2Cl2 dichloroacetylene 1ΣgC2h
1432 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1433 FNO2 Nitryl fluoride 1A1C2v
1434 FONO Nitrosyl hypofluorite 1A'CS cis
1435 ClNO2 Nitryl chloride 1A1C2v
1436 BrONO Bromine nitrite 1A'CS trans
1437 BrONO Bromine nitrite 1A'CS cis
1438 N2F2 (Z)-Difluorodiazene 1A1C2v
1439 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1440 CF2O Carbonic difluoride 1A1C2v
1441 CF2O+ Carbonic difluoride cation   
1442 COFCl Carbonic chloride fluoride 1A'Cs
1443 CCl2O Phosgene 1A1C2v
1444 Cl2CS Thiophosgene 1A1C2v
1445 COBr2 Carbonic dibromide 1A1C2v
1446 BF3 Borane, trifluoro- 1A'D3h
1447 BF3- Borane, trifluoro- anion 2A1D3h
1448 BF3- Borane, trifluoro- anion 2A1C3v
1449 BF3+ boron trifluoride cation 2A2'D3h
1450 BF3+ boron trifluoride cation 2B2C2v
1451 BF3+ boron trifluoride cation   
1452 AlF3 Aluminum trifluoride 1A1'D3h
1453 BClF2 Chlorodifluoroborane   
1454 AlF2Cl Aluminum chloride difluoride 1A1C2v
1455 ScF3 Scandium trifluoride 1A1'D3h
1456 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1457 BCl3 Borane, trichloro- 1A1'D3h
1458 BCl3+ Boron Trichloride cation   
1459 GaF3 Gallium trifluoride 1A1'D3h
1460 AlCl3 Aluminum trichloride 1A1'D3h
1461 GaCl3 Gallium trichloride 1A1'D3h
1462 BBr3 Boron tribromide 1A1'D3h
1463 ClO3- chlorate anion 1A1C3v
1464 CF3 Trifluoromethyl radical 2A1C3v
1465 CF3- Trifluoromethyl anion 1A1C3v
1466 CF3+ Trifluoromethyl cation 1A1'D3h
1467 CF2Cl difluorochloromethyl radical   
1468 CFCl2 dichlorofluoromethyl radical   
1469 CCl3 Trichloromethyl radical 2A1C3
1470 CCl3- Trichloromethyl anion 1A1C3v
1471 CCl3+ Trichloromethyl cation 1A1'D3h
1472 SiCl3 trichlorosilyl radical 2A1C3v
1473 SiCl3+ trichlorosilyl cation 1A1'D3h
1474 CBr3 tribromomethyl radical   
1475 FOOF Perfluoroperoxide 1AC2
1476 ClO2F Chloryl fluoride 1A'Cs
1477 F2SO Thionyl Fluoride 1A'Cs
1478 ClOOCl Dichlorine dioxide 1AC2
1479 FSSF Difluorodisulfane 1AC2
1480 S2F2 Thio-thionyl fluoride 1A'Cs
1481 SOCl2 thionyl chloride 1A'Cs
1482 SSCl2 Thiothionyl chloride   
1483 SeOCl2 selenium oxychloride 1A'Cs
1484 NF3 Nitrogen trifluoride 1A1C3v
1485 NF3- Nitrogen trifluoride anion 2A1C3v
1486 NF3- Nitrogen trifluoride anion 2ACs
1487 NF3+ Nitrogen trifluoride cation 2A1C3v
1488 PF3 Phosphorus trifluoride 1A1C3v
1489 NCl3 nitrogen trichloride 1A1C3v
1490 AsF3 Arsenic trifluoride 1A1C3v
1491 PCl3 Phosphorus trichloride 1A1C3v
1492 NBr3 Nitrogen Tribromide 1A1C3v
1493 PBr3 Phosphorus tribromide 1A1C3v
1494 ClSSCl Disulfur dichloride 1AC2
1495 SF3 Sulfur trifluoride 2A'Cs
1496 SF3 Sulfur trifluoride 2B1C2v
1497 ClF3 Chlorine trifluoride 1A1'D3h
1498 ClF3 Chlorine trifluoride 1A1C2v
1499 BrF3 Bromine trifluoride 1A1C2v
1500 HClO3 Chloric Acid 1A'Cs
1501 HClO3 Chloric Acid 1AC1
1502 CHF3 Methane, trifluoro- 1A1C3v
1503 CHF2Cl difluorochloromethane 1A'Cs
1504 SiHF3 trifluorosilane   
1505 CHFCl2 fluorodichloromethane 1A'Cs
1506 CDCl3 trichloromethane-d 1A1C3v
1507 CHCl3 Chloroform 1A1C3v
1508 CHBrF2 Methane, bromodifluoro- 1A'Cs
1509 SiHCl3 Trichlorosilane 1A1C3v
1510 CHFClBr fluorochlorobromomethane 1AC1
1511 CHBrCl2 Methane, bromodichloro- 1A'Cs
1512 CHBr2F dibromofluoromethane   
1513 CHClBr2 Methane, dibromochloro- 1A'Cs
1514 CHBr3 bromoform 1A1C3v
1515 NF3H+ protonated nitrogen trifluoride 1A1C3v
1516 AsF3H+ Arsenic trifluoride, protonated   
1517 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1518 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1519 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1520 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1521 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1522 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1523 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1524 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1525 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1526 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1527 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1528 CH3COF Acetyl fluoride 1A'NULL
1529 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1530 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1531 CH3COCl Acetyl Chloride 1A'Cs
1532 C2H4F2 1,2-difluoroethane 1AgC2H anti
1533 C2H4F2 1,2-difluoroethane 1AC2 gauche
1534 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1535 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1536 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1537 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1538 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1539 CH2BrCH2Cl 1-bromo-2-chloroethane   
1540 CH2BrCH2Cl 1-bromo-2-chloroethane   
1541 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1542 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1543 CH2CHCH2F Allyl Fluoride   
1544 CH2CHCH2F Allyl Fluoride   
1545 CH3CHCHF trans-1-Fluoro-1-propene   
1546 C3H5Cl 1-Propene, 3-chloro- 1AC1
1547 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1548 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1549 CH2FCH2OH 2-fluoroethanol   
1550 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1551 CH2FCH2CH3 1-Fluoropropane   
1552 CH3CHFCH3 2-Fluoropropane 1A'Cs
1553 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1554 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1555 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1556 CH3CH2CH2Br n-propyl bromide 1A'Cs
1557 CH3CHBrCH3 i-propyl bromide 1A'Cs
1558 B5H9 pentaborane9   
1559 C5H4 pentatetraene   
1560 C5H5 cyclopentadienyl radical 2E1"D5h
1561 C5H5 cyclopentadienyl radical 2B1C2v
1562 C5H5- cylopentadienyl anion 1A1'D5h
1563 C5H6 1,3-Cyclopentadiene 1A1C2v
1564 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1565 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1566 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1567 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1568 C5H6 Cyclopropylacetylene 1A'C1
1569 C5H6 Propellane 1A1D3h
1570 C5H7 1,3-pentadienyl radical 2B1C2v
1571 C5H7 cyclopentenyl radical 2A2C2v
1572 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1573 C5H8 1,2-Pentadiene 1A'C1
1574 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1575 C5H8 1,3-Pentadiene, (E)- 1A'C1
1576 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1577 C5H8 1,4-Pentadiene 1AC2
1578 C5H8 1-pentyne 1A'Cs
1579 C5H8 2,3-Pentadiene 1AC1
1580 C5H8 Bicyclo[1.1.1]pentane   
1581 C5H8 Cyclobutane, methylene- 1A'Cs
1582 C5H8 Cyclopentene 1A'Cs
1583 C5H8 Ethenylcyclopropane 1A'Cs
1584 C5H10 1-Butene, 2-methyl- 1AC1
1585 C5H10 2-Butene, 2-methyl- 1A'Cs
1586 C5H10 2-Pentene, (E)- 1A'Cs
1587 C5H10 2-Pentene, (Z)- 1AC1
1588 C5H10 Cyclopentane 1AC1
1589 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1590 CH2CHCH2CH2CH3 1-pentene 1AC1
1591 CH2CHCH2CH2CH3 1-pentene 1AC1
1592 C5H11 2-Methylbut-2-yl radical 1AC1
1593 C5H12 Butane, 2-methyl- 1AC1
1594 C5H12 Pentane 1A1C2v
1595 C5H12 Propane, 2,2-dimethyl- 1A1Td
1596 Si(CH3)4 tetramethylsilane 1A1Td
1597 N2O3 Dinitrogen trioxide 1A'Cs
1598 C3H2N2 Malononitrile 1A1Cs
1599 CH2N4 1H-Tetrazole 1A'Cs
1600 C3H3N2 imidazolyl radical 2B1C2v
1601 C3H3N2- imidizolyl anion 1A1C2v
1602 C4H4N pyrrolide radical 2A2C2v
1603 C4H4N- pyrrolide anion 1A1C2v
1604 C3H4N2 1H-Imidazole 1A'Cs
1605 C3H4N2 1H-Pyrazole 1A'Cs
1606 C3H4N2 2H-Imidazole 1A1C2v
1607 C3H4N2 4H-Imidazole 1A'Cs
1608 C4H5N (E)-2-Butenenitrile 1A'Cs
1609 C4H5N (Z)-2-Butenenitrile 1A'Cs
1610 C4H5N 2H-pyrrole 1A'Cs
1611 C4H5N 3H-pyrrole 1A'Cs
1612 C4H5N Cyclopropanecarbonitrile 1A'Cs
1613 C4H5N Pyrrole 1A1C2v
1614 C4H6N+ pyrrole, beta-protonated 1A'Cs
1615 C3H6N2 3-Aminopropionitrile 1A'Cs
1616 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1617 CH3CH2CH2CN Butanenitrile 1A'Cs
1618 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1619 C5H8 Spiropentane 1A1D2d
1620 C4H9N Cyclobutylamine 1A'Cs
1621 C4H9N Pyrrolidine 1A'Cs
1622 C3H10N2 1,2-Diaminopropane 1AC1
1623 C(CH3)3NH2 2-Propanamine, 2-methyl- 1AC1
1624 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1625 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1626 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1627 NC4H12+ tetramethyl ammonium cation 1A1Td
1628 C3O2 Carbon suboxide 1ΣGD∞h
1629 C3O2 Carbon suboxide 1A1C2v
1630 C3O2+ Carbon suboxide cation 2ΠUD∞h
1631 B2O3 diboron trioxide   
1632 B2O3 diboron trioxide   
1633 ONONO Nitrosyl nitrite 1A1C2v
1634 PO4--- phosphate 1A1Td
1635 SO4-- sulfate 1A1Td
1636 HOONO2 peroxy nitric acid 1AC1
1637 HSO4- bisulfate anion 1A'Cs
1638 C3H2O2 Propiolic acid 1A'Cs
1639 CHOCOOH oxo acetic acid 1A'Cs
1640 CHOOCHO diformyl ether   
1641 H2SO4 Sulfuric acid 1AC1
1642 H2SeO4 Selenic acid 1AC2
1643 C3H3NO Isoxazole 1A'Cs
1644 C3H3NO Oxazole 1A'Cs
1645 C3H3NS Thiazole   
1646 CH3C(O)OO acetyl peroxy radical 1A'Cs
1647 CH3NO3 Methyl nitrate 1A'Cs
1648 H3PO4 Phosphoric Acid 1AC3
1649 C4H4O Furan 1A1C2
1650 C4H4O+ Furan cation 1A1C2
1651 CH3COCCH 3-butyn-2-one 1A'Cs
1652 C4H4S Thiophene 1A1C2v
1653 C4H4Se selenophene   
1654 C3H4O2 β–Propiolactone 1A'Cs
1655 C3H4O2 2-Propenoic acid 1A'Cs
1656 C3H4O2 Methyl glyoxal 1A'Cs
1657 C3H4O2 propanedial 1AC1
1658 C3H4O2 propenalol 1A'Cs
1659 HOCHCCHOH allenediol 1AC2
1660 C2H4O3 1,2,3-trioxolane 1A'Cs
1661 C2H4O3 trioxolane124 1AC2
1662 HOCH2COOH Hydroxyacetic acid 1ACs
1663 HOCH2COOH Hydroxyacetic acid 1AC1
1664 CH2CHCONH2 Acrylamide 1ACs
1665 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1666 CH3OCH2CN Methoxyacetonitrile 1AC1
1667 CH5N3S Hydrazinecarbothioamide 1AC1
1668 H2NCH2COOH Glycine 1A'Cs
1669 CH3SO2NH2 methanesulfonamide 1A'Cs
1670 C4H6O cis-2-butenal 1ACs
1671 C4H6O Cyclobutanone 1A1C2v
1672 C4H6O Furan, 2,3-dihydro- 1AC1
1673 C4H6O Furan, 2,5-dihydro- 1A1Cs
1674 CH2CHOCHCH2 Vinyl ether 1A1C2v
1675 CH2CHOCHCH2 Vinyl ether 1AC1
1676 CHOCHCHCH3 2-Butenal 1A'Cs
1677 C4H6S Thiophene, 2,3-dihydro- 1AC1
1678 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1679 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1680 CH2CHSCHCH2 Divinyl sulfide   
1681 C2H6N2O Urea, methyl- 1AC1
1682 C3H6O2 1,3-Dioxolane 1AC2
1683 C3H6O2 1,3-Dioxolane 1A'Cs
1684 C3H6O2 1,3-Dioxolane 1AC1
1685 CH3CH2COOH Propanoic Acid 1A'Cs
1686 CH3COOCH3 methyl acetate 1A'Cs
1687 HCOOC2H5 Ethyl formate 1A'Cs
1688 C2H6O2S Dimethyl sulfone 1A1C2v
1689 CH3SSSCH3 dimethyl trisulfide 1AC2
1690 C3H7NO dimethylformamide 1A'Cs
1691 C3H7NO dimethylformamide 1AC1
1692 C3H7NO Propanamide 1A'C1
1693 C2H3OC2H5 Ethene, ethoxy- 1AC1
1694 C4H8O Cyclobutanol 1A'C1
1695 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1696 CH3COCH2CH3 2-Butanone 1A'Cs
1697 CH3COCH2CH3 2-Butanone 1AC1
1698 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1699 CHOCH2CH2CH3 Butanal 1A'Cs
1700 C4H8S Thiophene, tetrahydro- 1AC1
1701 C3H8O2 1,3-Propanediol 1A1C1
1702 C3H8O2 1,3-Propanediol 1AC1
1703 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1704 C3H8O2 Methane, dimethoxy- 1AC2
1705 C3H8O2 Methane, dimethoxy- 1A1C2v
1706 C3H8O2 Propylene glycol 1AC1
1707 C3H8S2 1,3-Propanedithiol 1A1C1
1708 C4H10O 1-Butanol 1A'Cs
1709 C4H10O 1-Butanol 1AC1
1710 C4H10O 1-Propanol, 2-methyl- 1AC1
1711 C4H10O 2-Butanol, (.+/-.)- 1AC1
1712 C4H10O Ethanol, 1,1-dimethyl- 1A'Cs
1713 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1714 C4H10O Ethoxy ethane 1A1C2v
1715 C4H10O Methyl propyl ether 1AC1
1716 C4H10O Propane, 2-methoxy- 1A'Cs
1717 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1718 C2H5SC2H5 Diethyl sulfide 1A1C2v
1719 C4H9SH 1-Butanethiol   
1720 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1721 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1722 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1723 FNO3 Fluorine nitrate 1A'Cs
1724 ClONO2 Chlorine nitrate 1A'Cs
1725 BrONO2 Bromine nitrate 1A'Cs
1726 TiCl4 Titanium tetrachloride 1A1Td
1727 ClO4- perchlorate anion 1A1Td
1728 BF4- tetrafluoroboron anion 1A1Td
1729 ClFO3 Perchloryl fluoride 1A1Cs
1730 SO2F2 Sulfuryl fluoride 1A1C2v
1731 SO2Cl2 Sulfuryl chloride 1A1C2v
1732 F3NO Nitrogen trifluoride oxide 1A1C3v
1733 F3PO Phosphoryl fluoride 1A1C3v
1734 Cl3PO Phosphoryl chloride 1A1C3v
1735 CF4 Carbon tetrafluoride 1A1Td
1736 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1737 SiF4 Silicon tetrafluoride 1A1Td
1738 CF2Cl2 difluorodichloromethane 1A1C2v
1739 TiF4 Titanium tetrafluoride 1A1Td
1740 CFCl3 Trichloromonofluoromethane 1A1C3v
1741 CF3Br Bromotrifluoromethane 1A1C3v
1742 GeF4 Germanium tetrafluoride 1A1Td
1743 CCl4 Carbon tetrachloride 1A1Td
1744 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1745 SiCl4 Silane, tetrachloro- 1A1Td
1746 CBrCl2F bromodichlorofluoromethane   
1747 CBrCl3 Methane, bromotrichloro- 1A1C3v
1748 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1749 GeCl4 Germanium Tetrachloride 1A1Td
1750 CBr2ClF dibromochlorofluoromethane   
1751 CBr2Cl2 dibromodichloromethane 1A1C2v
1752 CBr3Cl tribromochloromethane 1A1C3v
1753 CBr4 Carbon tetrabromide 1A1Td
1754 SiBr4 Silicon tetrabromide 1A1Td
1755 GeBr4 Germanium tetrabromide   
1756 SF4 Sulfur tetrafluoride 1A1C2v
1757 SeF4 Selenium tetrafluoride   
1758 SCl4 Sulfur tetrachloride   
1759 C2HF3 Trifluoroethylene 1A'Cs
1760 C2HF3+ Trifluoroethylene cation 2A"Cs
1761 CHClCCl2 Trichloroethylene 1A'Cs
1762 CHBrCF2 1-Bromo-2,2-difluoroethylene 1A'Cs
1763 HClO4 perchloric acid 1ACs
1764 HSO3F Fluorosulfonic acid 1AC1
1765 CF3OH trifluoromethanol 1A'Cs
1766 CH2ClCCCl 1,3-dichloropropyne   
1767 CHCl2CCH 3,3-dichloropropyne   
1768 CHCl2CHO dichloroacetaldehyde 1AC1
1769 CHCl2CHO dichloroacetaldehyde   
1770 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1771 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1772 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1773 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1774 CH3CFCl2 1,1-Dichloro-1-fluoroethane 1A'Cs
1775 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1776 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1777 SiCl3CH3 methyltrichlorosilane 1A1C3v
1778 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1779 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1780 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1781 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1782 CH2FCH2CH2F 1,3-difluoropropane   
1783 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1784 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1785 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1786 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1787 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1788 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1789 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1790 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1791 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1792 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1793 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1794 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1795 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1796 C2H2N2O Furazan   
1797 NH3BF3 Amminetrifluoroboron 1A1C3v
1798 C6H2 hexatriyne 1ΣgD∞h
1799 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1800 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1801 C6H4 Benzyne 1A1C2v
1802 C6H5 phenyl 2A1C2v
1803 C6H5- phenyl anion 1A1C2v
1804 C6H6 Prismane   
1805 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1806 C6H6 2,4-Hexadiyne 1A1'D3h
1807 C6H6 2,4-Hexadiyne 1A1GD3d
1808 C6H6 Benzene 1A1gD6h
1809 C6H6 Benzvalene 1A1C2v
1810 C6H6 Dewar Benzene   
1811 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1812 C6H6 Trimethylenecycopropane 1A'D3h
1813 C6H7+ benzene, protonated 1A1C2v
1814 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1815 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1816 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1817 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1818 C6H8 1,4-Cyclohexadiene 1AgC2v
1819 C6H8 3-Methylenecyclopentene 1AC1
1820 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1821 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1822 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1823 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1824 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1825 C6H10 1,4-Hexadiene, (E)- 1AC1
1826 C6H10 1,4-Hexadiene, (Z)- 1AC1
1827 C6H10 1,5-Hexadiene 1AgC2
1828 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1829 C6H10 1-Hexyne 1A'Cs
1830 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1831 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1832 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1833 C6H10 2-Hexyne 1A'C1
1834 C6H10 3-Hexyne 1A1C2v
1835 C6H10 cyclohexene 1AC2
1836 C6H10 Cyclopentene, 1-methyl- 1AC1
1837 C6H10 Cyclopentene, 3-methyl- 1AC1
1838 C6H10 Cyclopentene, 4-methyl- 1AC1
1839 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1840 C6H12 (1R,2R)-1,2-dimethylcyclobutane 1ACs
1841 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1AgC2h
1842 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1843 C6H12 (E)-2-Hexene 1A'Cs
1844 C6H12 (E)-2-Hexene 1AC1
1845 C6H12 (E)-3-methylpent-2-ene 1AC1
1846 C6H12 (E)-hex-3-ene 1AGCi
1847 C6H12 (Z)-3-methylpent-2-ene 1AC1
1848 C6H12 (Z)-hex-2-ene 1AC1
1849 C6H12 (Z)-hex-2-ene 1AC1
1850 C6H12 (Z)-hex-3-ene 1AC2
1851 C6H12 2,3-dimethylbut-1-ene 1A'C2
1852 C6H12 3-methylenepentane 1AC1
1853 C6H12 cis-1,2-dimethylcyclobutane 1A'Cs
1854 C6H12 cis-1,2-dimethylcyclobutane 1AC1
1855 C6H12 cis-1,3-dimethylcyclobutane 1A1C2v
1856 C6H12 Cyclohexane 1A1gChair
1857 C6H12 Cyclohexane 1Atwist boat
1858 C6H12 Cyclopentane, methyl- 1AC1
1859 C6H12 Ethylcyclobutane 1AC1
1860 C6H12 hex-1-ene 1A'Cs
1861 C6H14 Butane, 2,2-dimethyl- 1A'C1
1862 C6H14 Hexane 1AgC2h
1863 C6H14 Pentane, 2-methyl- 1AC1
1864 C6H14 Pentane, 3-methyl- 1A'Cs
1865 C4N2 2-Butynedinitrile 1ΣgD∞h
1866 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1867 C4H2N2 Fumaronitrile 1AgC2h
1868 C2H2N4 sym-tetrazine 1AgD2h
1869 C3H3N3 1,3,5-Triazine 1A1'D3h
1870 CH3N5 5-Aminotetrazole 1AC1
1871 C4H4N2 1,3-Diazine 1A1C2v
1872 C4H4N2 Pyrazine 1AgD2h
1873 C4H4N2 Pyridazine 1A1C2v
1874 C4H4N2 Succinonitrile 1AgC2h
1875 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1876 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1877 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1878 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1879 C5H5N Pyridine 1A1C2v
1880 B3N3H6 borazine 1A1'D3h
1881 C6H6 Fulvene 1A1C2v
1882 C5H6N+ Pyridinium 1A1C2v
1883 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1884 C5H7N (E)-2-Pentenenitrile 1A'Cs
1885 C5H7N (E)-3-Pentenenitrile 1AC1
1886 C5H7N (Z)-2-Pentenenitrile 1AC1
1887 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1888 C5H7N Cyclobutanecarbonitrile 1A'Cs
1889 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1890 C5H9N Butanenitrile, 2-methyl- 1AC1
1891 C5H9N Pentanenitrile 1A'Cs
1892 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1893 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1894 C5H11N Cyclopentanamine 1A'Cs
1895 C5H11N Piperidine 1A'NH equatorial
1896 C5H11N Piperidine 1A'NH axial
1897 C4H12N2 1,2-Butanediamine 1AC1
1898 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1899 Na2CO3 Sodium Carbonate 1A1C2v
1900 C2O4-- oxalate anion 1AgD2h
1901 C2O4-- oxalate anion 1A1D2d
1902 MgSO4 Magnesium Sulfate 1A1C2v
1903 N2O4 Dinitrogen tetroxide 1AgD2d
1904 C3H2O3 vinylene carbonate   
1905 C2H2O4 Oxalic Acid 1AgC2h
1906 C2H3NO3 Oxamic acid 1A'H out
1907 C2H3NO3 Oxamic acid 1A'H in
1908 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1909 C2H4N2O2 Oxalamide 1AgC2h
1910 C2H4N2S2 Ethanedithioamide 1AGC2h
1911 C2H4CO3 Ethylene carbonate 1A1C2v
1912 C2H4CO3 Ethylene carbonate 1AC2
1913 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1914 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1915 C2H4O4 Formic acid dimer 1AGC2h
1916 C4H5NO 3-Methylisoxazole 1AC1
1917 C4H5NS 4-Methylthiazole 1AC1
1918 C5H6O 2H-Pyran   
1919 C5H6O 2-methylfuran 1AC1
1920 C5H6O 2-methylfuran 1A'Cs
1921 C5H6O 3-Methylfuran 1A'Cs
1922 C5H6O Pentadienal   
1923 C5H6S Thiophene, 2-methyl- 1A'Cs
1924 C5H6S Thiophene, 3-methyl- 1A'Cs
1925 C4H6O2 γ–Butyrolactone 1AC1
1926 C4H6O2 2,3-Butanedione 1AgC2h
1927 C4H6O2 2,3-Butanedione 1AC2
1928 C4H6O2 2,3-Butanedione 1AgCi
1929 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1930 C4H6O2 Crotonic Acid 1A'Cs
1931 C4H6OS 2,3-dihydrothiophene-2-ol 1AC1
1932 C4H6OS 2,5-dihydrothiophene-3-ol 1AC1
1933 C4H6OS 4,5-dihydrothiophene-2-ol 1AC1
1934 C4H6OS 4,5-dihydrothiophene-3-ol 1AC1
1935 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1936 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1937 C4H6OS Vinyl sulfoxide 1A'Cs
1938 CH6N4S Carbonothioic dihydrazide 1AC2
1939 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1940 C2H6N2O2 (E)-Azodioxymethane 1AGCi
1941 C2H6N2O2 Dimethylnitroamine 1AC1
1942 C3H6O3 1,3,5-Trioxane 1A1C1
1943 C3H6S3 1,3,5-Trithiane 1A1C3v
1944 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1945 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1946 C4H7NO 2-Pyrrolidinone 1AC1
1947 C4H7NO Ethoxyacetonitrile 1A'Cs
1948 C4H7NO Methacrylamide 1AC1
1949 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1950 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
1951 C3H7ONO Propyl nitrite 1A'Cs
1952 C3H7ONO Propyl nitrite 1AC1
1953 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1954 CH3CH(NH2)COOH Alanine 1AC1
1955 CH3NHCH2COOH Sarcosine 1AC1
1956 NH2CH2CH2COOH β–alanine 1AC1
1957 NH2COOC2H5 Urethane 1AC1
1958 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1959 C5H8O Cyclopentanone 1AC2
1960 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1961 C5H8O Methyl cyclopropyl ketone 1A'Cs
1962 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1963 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1964 NH2CONHC2H5 Urea, ethyl- 1AC1
1965 C4H8O2 1,3-Dioxane 1A'Cs
1966 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1967 C4H8O2 1,4-Dioxane 1AgC2h
1968 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1969 C4H8O2 Ethyl acetate 1A'Cs
1970 C4H8OS s-Ethyl thioacetate 1AC1
1971 C3H8O3 1,2,3-Propanetriol 1AC1
1972 C3H8O2S (Methylsulfonyl)ethane 1AC1
1973 C4H9NO Butanamide 1AC1
1974 C4H9NO Propanamide, 2-methyl- 1AC1
1975 C5H10O 2-Butanone, 3-methyl- 1AC1
1976 C5H10O 2H-Pyran, tetrahydro- 1A'C1
1977 C5H10O 2-methylbutyraldehyde 1AC1
1978 C5H10O 2-Pentanone 1A'Cs
1979 C5H10O 2-Pentanone 1AC1
1980 C5H10O 3-Pentanone 1A1C2v
1981 C5H10O Cyclopentanol 1AC1
1982 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
1983 C5H10O Pentanal 1A'C1
1984 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1985 C5H10S 3-Ethylthio-1-propene 1A'C1
1986 C5H10S Cyclopentanethiol 1AC1
1987 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
1988 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
1989 C4H10O2 1,1-Dimethoxyethane 1A'Cs
1990 C4H10O2 1,3-Butanediol 1AC1
1991 C4H10O2 1,4-Butanediol 1AgC2h
1992 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
1993 C4H10OS Diethyl sulfoxide 1AC1
1994 C4H10S2 1,4-Butanedithiol 1AgC2h
1995 C4H11NO Diethylhydroxylamine 1A'Cs
1996 C5H12O 1-Butanol, 2-methyl- 1AC1
1997 C5H12O 1-Butanol, 3-methyl- 1A'Cs
1998 C5H12O 1-Pentanol 1A'Cs
1999 C5H12O 2-Butanol, 3-methyl- 1AC1
2000 C5H12O 2-Pentanol 1AC1
2001 C5H12O 3-Pentanol 1AC1
2002 C5H12O Butane, 1-methoxy- 1A'Cs
2003 C5H12O Propane, 1-ethoxy- 1A'Cs
2004 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2005 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2006 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2007 C5H12S 1-Pentanethiol 1A'C1
2008 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2009 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2010 C5H12S Butane, 1-(methylthio)- 1A'Cs
2011 C5H12S Ethyl propyl sulfide 1A'Cs
2012 C5H12S Propane, 2-(ethylthio)- 1A'C1
2013 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2014 C4F2 difluorobutadiyne   
2015 ClCOClCO Oxalyl chloride 1AGC2h
2016 CF3CN Acetonitrile, trifluoro- 1A1C3v
2017 CF3CN+ Acetonitrile, trifluoro- cation 2A'Cs
2018 B2F4 Diboron tetrafluoride 1AGD2h
2019 B2F4 Diboron tetrafluoride 1A1D2d
2020 B2F4 Diboron tetrafluoride 1AD2
2021 B2Cl4 Diboron tetrachloride 1A1D2
2022 B2Cl4 Diboron tetrachloride 1AC1
2023 C2F4 Tetrafluoroethylene 1AgD2h
2024 C2F4+ Tetrafluoroethylene cation 2B3uD2h
2025 C2ClF3 Ethene, chlorotrifluoro-   
2026 C2Cl4 Tetrachloroethylene 1AgD2h
2027 C2Br4 tetrabromoethene   
2028 CF3OF Trifluoromethylhypofluorite 1A'Cs
2029 SiF5- silicon pentafluoride anion   
2030 PF5 Phosphorus pentafluoride 1A1'D3h
2031 AsF5 Arsenic pentafluoride 1A1'D3h
2032 PCl5 Phosphorus pentachloride 1A1'C4v
2033 SF5 Sulfur pentafluoride 2A1C4v
2034 SF5 Sulfur pentafluoride 2A'Cs
2035 BrF5 bromine pentafluoride 1A1C4v
2036 ClF5 chlorinepentafluoride 1A1C4v
2037 ClF5 chlorinepentafluoride 1A1'D3h
2038 CF3CHO trifluoroacetaldehyde 1A'Cs
2039 CCl3CHO trichloroacetaldehyde 1A'Cs
2040 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2041 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2042 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2043 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2044 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2045 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2046 CF3COOH trifluoroacetic acid 1A'Cs
2047 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2048 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2049 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2050 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2051 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2052 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2053 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2054 C5H11Cl Pentane, 1-chloro- 1A'Cs
2055 C4H8O2 Butanoic acid 1AC1
2056 C6H5CH2 benzyl radical 2B1Cs
2057 C7H7 cycloheptatrienyl radical 2A2C2v
2058 C7H7 cycloheptatrienyl radical 2A"Cs
2059 C7H7+ cycloheptatrienyl cation 1A1'D7h
2060 C6H5CH3 toluene 1A'Cs
2061 C7H8 Norbornadiene 1A1C2v
2062 C7H12 Norbornane 1A1C2v
2063 C7H14 cycloheptane 1AC2
2064 C7H16 2-methylhexane 1AC1
2065 C7H16 3-methylhexane 1AC1
2066 C7H16 heptane 1A1C2v
2067 CH(CN)3 tricyanomethane   
2068 HN=C=C(CN)2 Dicyanoketenimine   
2069 C6H7N 2-Methylpyridine 1A'Cs
2070 C6H5NH2 aniline 1A'Cs
2071 C6H13N 2-Methylpiperidine 1AC1
2072 C6H13N cyclohexanamine 1AC1
2073 C6H15N triethylamine 1AC3
2074 N2O5 Dinitrogen pentoxide 1A'Cs
2075 N2O5 Dinitrogen pentoxide  C2
2076 C4H2O3 Maleic Anhydride 1A1C2v
2077 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2078 C5H4O2 furfural 1A'OCCO cis
2079 C5H4O2 furfural 1A'OCCO trans
2080 C6H5O phenoxy radical 2B1C2v
2081 C5H5NO 2(1H)-Pyridinone 1A'Cs
2082 C5H5NO 2(3H)-Pyridinone 1ACs
2083 C5H5NO 2(5H)-Pyridinone 1A'Cs
2084 C5H5NO 2-Pyridinol 1A'Cs
2085 C5H5NO 3(2H)-Pyridinone 1A'Cs
2086 C5H5NO 3(4H)-Pyridinone 1A'C1
2087 C5H5NO 3(6H)-Pyridinone 1A'Cs
2088 C5H5NO 3-Pyridinol 1A'Cs
2089 C5H5NO 4(1H)-Pryidinone 1A'Cs
2090 C5H5NO 4(3H)-Pryidinone 1A'Cs
2091 C5H5NO 4-Pyridinol 1A'Cs
2092 C6H5OH phenol 1A'Cs
2093 C6H6O 2,4-Cyclohexadienone 1ACs
2094 C6H6O 2,5-Cyclohexadienone 1A1C2v
2095 HO2CCHNH2CH2OH Serine 1AC1
2096 C7H10 Norbornene   
2097 C6H10O cyclohexanone 1A'Cs
2098 C6H12O Oxepane   
2099 C3H7OC3H7 di-n-propyl ether 1A1C2v
2100 C3H7OC3H7 di-n-propyl ether 1AC2
2101 F2CCCF2 tetrafluoroallene   
2102 CF3COF trifluoroacetyl fluoride 1A'Cs
2103 CF3COCl trifluoroacetyl chloride 1A'Cs
2104 PF6- Hexafluorophosphate ion 1A1GOh
2105 SF6 Sulfur Hexafluoride 1A1GOh
2106 SeF6 Selenium hexafluoride 1A1GOh
2107 SF5Cl sulfur chloropentafluoride 1A1C4v
2108 CF3CHF2 pentafluoroethane 1A'Cs
2109 CF3CHFCl 1,1,1,2-tetrafluorochloroethane 1AC1
2110 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane 1A'Cs
2111 C6H5F Fluorobenzene 1A1C2v
2112 C6H5Cl chlorobenzene 1A1C2v
2113 C6H5Br bromobenzene 1A1C2v
2114 C8H6 Calicene 1A1C2v
2115 C6H5CCH phenylacetylene 1A1C2v
2116 C8H6 benzocyclobutadiene 1A1C2v
2117 C8H6 Pentalene 1AgC2h
2118 C6H5CHCH2 Styrene 1A'Cs
2119 C8H8 cubane 1A1GOh
2120 C8H8 cyclooctatetraene 1A1D2d
2121 C6H5CH2CH3 Ethylbenzene 1A'Cs
2122 CH3C6H4CH3 meta-xylene 1A'Cs
2123 CH3C6H4CH3 paraxylene 1AgC2h
2124 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2125 C8H14 Bicyclo[2.2.2]octane 1A1D3
2126 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2127 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3
2128 C8H18 Octane 1AGC2h
2129 C6H5CN phenyl cyanide 1A1C2v
2130 C6H12N2 Triethylenediamine 1A1'D3h
2131 C6H12N2 Triethylenediamine 1A1D3
2132 S4N4 Tetrasulfur tetranitride   
2133 S8 Octasulfur 1A1D4d
2134 C6H4O2 parabenzoquinone 1AgD2h
2135 C4H4N2O2 Uracil 1A'Cs
2136 C6H5CHO benzaldehyde 1A'Cs
2137 C6H5OCH3 Anisole 1A'Cs
2138 C6H12O2 Methyl pivalate 1AC1
2139 C6H12O2 Hexanoic acid 1A1Cs
2140 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2141 C4F4 tetrafluorcyclobutadiene 1AGC2h
2142 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2143 CF3CF2Cl pentafluorochloroethane 1A'Cs
2144 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2145 CF3CFCl2 1,1-Dichlorotetrafluoroethane 1A'Cs
2146 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2147 C2F6 hexafluoroethane 1A1gD3d
2148 C2Cl6 hexachloroethane 1A1gD3d
2149 C6H4F2 orthodifluorobenzene 1A1C2v
2150 C6H4F2 1,4-difluorobenzene 1AgD2h
2151 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2152 C6H4Cl2 1,4-dichlorobenzene   
2153 C6H5NO nitrosobenzene 1A'Cs
2154 C9H8 Indene 1A'Cs
2155 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2156 C9H12 n-propyl benzene 1A'Cs
2157 C(CN)4 tetracyanomethane 1A1Td
2158 C5H4N4 purine 1ACs
2159 C8H7N Indole 1A'Cs
2160 C3H3N3O3 cyanuric acid 1A1'D3h
2161 C6H5NO2 Nitrobenzene 1A1C2v
2162 C6H5COOH benzoic acid 1A'Cs
2163 CH3COC6H5 acetophenone 1AC1
2164 CH3COC6H5 acetophenone 1A'Cs
2165 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2166 C3F6 hexafluoropropene   
2167 C6H3F3 Benzene trifluoride 123 1A1C2v
2168 C10H8 Azulene 1A1C2v
2169 C10H8 Azulene 1A'Cs
2170 C10H8 naphthalene 1AgD2h
2171 C10H10 bullvalene   
2172 C10H16 adamantane 1A1Td
2173 C6N4 Tetracyanoethylene 1AGD2h
2174 C6N4- tetracyanoethylene anion 2B2GD2h
2175 C4F6 perfluorobutadiene 1AgC2h
2176 C4F6 perfluorobutadiene 1AC2
2177 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2178 C3F8 perfluoropropane 1A1C2v
2179 Fe(C5H5)2 ferrocene 1A1'D5h
2180 B12H12-- Dodecahydrododecaborate(2-)   
2181 C12H8 Acenaphthylene 1A1C2v
2182 C12H8 biphenylene 1AgD2h
2183 C12H10 biphenyl 1AD2
2184 C12H10 Heptalene 1AC2
2185 C6H12O6 Inositol 1A1GD3d
2186 C6F6 hexafluorobenzene 1A1GD6h
2187 S2F10 disulphur decafluoride   
2188 C13H10 Fluorene   
2189 C14H10 Anthracene 1AgD2h
2190 C14H10 Phenanthrene 1A1C2v
2191 C14H14 Bibenzyl 1AC2
2192 C12H10N2 azobenzene 1AGC2h
2193 C16H10 Pyrene 1AgD2h
2194 C19H16 Triphenylmethane 1AC3
2195 C24H12 Coronene 1A1GD6h

Species NOT done yet
count Species Name file name problem
1 K Potassium atom k  
2 K- Potassium atom anion k-  
3 K+ Potassium atom cation k+  
4 KH Potassium hydride kh  
5 KH+ Potassium hydrogen cation kh+  
6 Ca Calcium atom ca  
7 Ca- Calcium atom anion ca-  
8 Ca+ Calcium atom cation ca+  
9 CaH Calcium monohydride cah  
10 CaH+ Calcium monohydride cation cah+  
11 CaH2 Calcium Hydride cah2  
12 ScH+ Scandium monohydride cation sch+  
13 ScH3 Scandium trihydride sch3  
14 BH4 borohydride bh4  
15 Sn Tin atom sn  
16 Sn+ Tin cation sn+  
17 GeH+ Germaniun monohyrdide cation geh+  
18 CH4- Methane anion ch4-  
19 SnH4 Stannane snh4  
20 Sb Antimony atom sb  
21 SbH Antimony monohydride sbh  
22 NH3- Ammonia anion nh3-  
23 SbH3 Stibine sbh3  
24 Cr Chromium atom cr  
25 Te Tellurium atom te  
26 Te+ Tellurium atom cation te+  
27 TeH Telluryl radical teh  
28 H2Te Hydrogen Telluride h2te  
29 Mn Manganese atom mn  
30 I Iodine atom iodine  
31 I- Iodine atom anion iodine-  
32 I+ Iodine atom cation iodine+  
33 HI Hydrogen iodide hi  
34 HI+ Hydrogen iodide cation hi+  
35 H2I+ Iodonium h2i+  
36 Xe Xenon atom xe  
37 XeH+ Xenon, protonated xeh+  
38 H2Ar H2 Ar dimer h2ar  
39 Co Cobalt atom cobalt  
40 Ni Nickel atom ni  
41 LiK Lithium Potassium lik  
42 NaK Sodium Potassium nak  
43 NaK+ Sodium Potassium diatomic cation nak+  
44 K2 Potassium diatomic k2  
45 BeMg Beryllium Magnesium bemg  
46 Ca2 Calcium diatomic ca2  
47 BAl Boron Aluminum bal  
48 BGa Boron Gallium bga  
49 AlGa Aluminum Gallium alga  
50 CaC Calcium monocarbide cac  
51 CH2BH methyleneborane ch2bh  
52 C2H3- vinyl anion c2h3-  
53 CH3BH2 methylborane ch3bh2  
54 BP Boron monophosphide bp  
55 GaP Gallium monophosphide gap  
56 SbN Antimony nitride sbn  
57 CH3NH2+ methyl amine cation ch3nh2+  
58 CH3PH3+ methyl phosphine, protonated ch3ph3+  
59 KO Potassium monoxide ko  
60 KO+ Potassium monoxide cation ko+  
61 CaO Calcium monoxide cao  
62 CaS Calcium sulfide cas  
63 GeO+ Germanium monoxide cation geo+  
64 GeS Germanium monosulfide ges  
65 TeO Tellurium monoxide teo  
66 Te2 Tellurium diatomic te2  
67 KOH Potassium hydroxide koh  
68 CaOH Calcium monohydroxide caoh  
69 COH+ Carbon Monoxide, protonated coh+  
70 NOH Hydroxyimidogen noh  
71 NOH+ O-protonated nitric oxide noh+  
72 H2NO nitroxide h2no  
73 CH3O+ Methoxy cation ch3o+  
74 H2CSH+ Thioformaldehyde, protonated h2csh+  
75 CH3SH+ Methanethiol cation ch3sh+  
76 KF Potassium Fluoride kf  
77 KCl Potassium Chloride kcl  
78 KBr Potassium Bromide kbr  
79 LiI Lithium Iodide lii  
80 NaI Sodium Iodide nai  
81 KI Potassium Iodide ki  
82 CaF Calcium monofluoride caf  
83 CaCl calcium monochloride cacl  
84 TiCl Titanium Monochloride ticl  
85 ZnF+ Zinc monofluoride cation znf+  
86 CaBr Calcium monobromide cabr  
87 GaF+ Gallium monofluoride cation gaf+  
88 GaCl+ Gallium monochloride cation gacl+  
89 AlI Aluminum monoiodide ali  
90 SbF Antimony monofluoride sbf  
91 SbCl Antimony monochloride sbcl  
92 IO Iodine monoxide io  
93 IF Iodine monofluoride if  
94 ICl Iodine monochloride icl  
95 IBr Iodine monobromide ibr  
96 I2 Iodine diatomic i2  
97 I2+ Iodine diatomic cation i2+  
98 HOI Hypoiodous acid hoi  
99 CH3I methyl iodide ch3i  
100 SiH3I Silyl Iodide sih3i  
101 Ar2+ Argon diatomic cation ar2+  
102 C3H3 cyclopropenyl radical cpr  
103 KCN Potassium cyanide kcn  
104 HCNN diazomethyl radical hcnn  
105 HNCNH2+ diiminomethane, protonated hncnh2+  
106 NCNH3+ Cyanamide, protonated ncnh3+  
107 NH2BHNH2 diaminoborane nh2bhnh2  
108 C2H5NH+ Protonated Aziridine c2h5nh+  
109 NH2CH2NH3+ diaminoethane, protonated pdam  
110 (CH3)2NH2+ dimethylammonium cation dmam  
111 CH3CH2NH3+ ethylamine, protonated pea  
112 SCTe Carbon sulfide Telluride scte  
113 SeO2+ Selenium dioxide cation seo2+  
114 TeO2 Tellurium Dioxide teo2  
115 CS2H+ Carbon disulfide, protonated cs2h+  
116 HNNO nitrosoazane hnno  
117 HNNO+ Nitrous oxide, N-protonated hnno+  
118 NNOH+ Nitrous Oxide, O-protonated nnoh+  
119 CH2BOH hydroxy(methylene)borane ch2boh  
120 CH3BO Borane, methyloxo- ch3bo  
121 CH2NOH formaldoxime ch2noh  
122 CH3NO nitrosomethane ch3no  
123 CNOH3 1,2-oxaziridine cnoh3  
124 NH3CHO+ Formamide, N-Protonated nh3cho+  
125 CH3CHOH 1-hydroxy-ethyl radical ch3choh  
126 CH3CHOH+ acetaldehyde, protonated ch3choh+  
127 ICN Cyanogen iodide icn  
128 CaCl2 Calcium Chloride cacl2  
129 CaBr2 Calcium dibromide cabr2  
130 CaF2 Calcium difluoride caf2  
131 INO Nitrosyl iodide ino  
132 SiF2+ Silicon difluoride cation sif2+  
133 I3- triiodide i3-  
134 HFCO+ formyl fluoride cation hfco+  
135 CHCl2 dichloromethyl radical chcl2  
136 CH2FI fluoroiodomethane ch2fi  
137 CH2ClI chloroiodomethane ch2cli  
138 CH2BrI bromoiodomethane ch2bri  
139 CH2I2 Diiodomethane ch2i2  
140 C2H3I Vinyl iodide c2h3i  
141 CH3SiFH2 fluoromethylsilane ch3sifh2  
142 C2H5I Ethyl iodide c2h5i  
143 KrF2 Krypton difluoride krf2  
144 XeF2 Xenon difluoride xef2  
145 B4H10 Tetraborane(10) b4h10  
146 B(CH3)3 trimethylborane bme3  
147 CH3N3 methyl azide ch3n3  
148 CH3NHN2+ methyl azide, protonated ch3nhn2+  
149 C3H7N Azetidine azet  
150 P(CH3)3 trimethylphosphine tmp  
151 Li2O2 dilithium dioxide li2o2  
152 Na2O2 disodium dioxide na2o2  
153 K2O2 dipotassium dioxide k2o2  
154 TeO3 Tellurium trioxide teo3  
155 NH2NO2 nitramide nh2no2  
156 C2H2CO cyclopropenone c2h2co  
157 HCCCHO 2-propynal hcccho  
158 H2CS3 thiocarbonic acid h2cs3  
159 NH2COOH2+ Carbamic acid, O-protonated nh2cooh2+  
160 NH3COOH+ protonated Carbamic acid nh3cooh+  
161 CH3COCH2 Acetonyl radical ch3coch2  
162 HCONHCH3 N-methylformamide nmfa  
163 CH5N2O+ urea, N-protonated ch4n2o+  
164 H2NCOHNH2+ urea, protonated ureah+  
165 CH3COHCH3+ acetone, protonated acetoneh+  
166 Na2F2 Sodium Fluoride Dimer na2f2  
167 ClONO chlorine nitrite clono  
168 AlBr3 Aluminum Bromide albr3  
169 ClO3 Chlorine trioxide clo3  
170 BrO3- Bromate anion bro3-  
171 SiF3 Silicon trifluoride radical sif3  
172 SiF3+ Silicon trifluoride cation sif3+  
173 SbF3 Antimony Trifluoride sbf3  
174 AsCl3 Arsenous trichloride ascl3  
175 SbCl3 Antimony Trichloride sbcl3  
176 AsBr3 Arsenic tribromide asbr3  
177 NI3 Nitrogen triiodide ni3  
178 PI3 Phosphorus triiodide pi3  
179 IF3 iodone trifluoride if3  
180 CHF2I difluoroiodomethane chf2i  
181 CHFClI fluorochloroiodomethane chfcli  
182 CHCl2I dichloroiodomethane chcl2i  
183 CHI3 Iodoform chi3  
184 C2H2Br2 1,1-dibromoethene c2h2br2  
185 CH2FCHO Fluoroacetaldehyde ch2fcho  
186 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- ch2fch2cl  
187 CH2CFCH3 2-fluoropropene 2fpro  
188 CH2ClCH2OH 2-Chloroethanol ch2clch2oh  
189 CH2ClCH2OH2+ 2-chloroethanol, protonated ch2clch2oh2+  
190 C3H9O+ trimethyl oxonium cation c3h9o+  
191 CH3CCCH2CH3 2-Pentyne 2pentyne  
192 C2H3N3 1H-1,2,4-Triazole c288880  
193 CH2CHCH2CN Allylcyanide ch2chch2cn  
194 C4H6N+ pyrrole, alpha-protonated appyr  
195 C4H6N+ pyrrole, protonated ppyr  
196 NH(C2H5)2 diethylamine dea  
197 MgCO3 Magnesium Carbonate mgco3  
198 BeCO3 Beryllium Carbonate beco3  
199 CaCO3 Calcium Carbonate caco3  
200 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
201 C4H8O Furan, tetrahydro- thf  
202 C4H10O+ 1-Butanol cation butanol1+  
203 CCl4+ Carbon tetrachloride cation ccl4+  
204 CF3I trifluoroiodomethane cf3i  
205 CCl3I trichloroiodomethane ccl3i  
206 CFBr3 fluorotribromomethane cfbr3  
207 CFClBrI fluorochlorobromoiodomethane cfclbri  
208 CF2I2 difluorodiiodomethane cf2i2  
209 CCl2I2 dichlorodiiodomethane ccl2i2  
210 CBr3I tribromoiododmethane cbr3i  
211 CI4 tetraiodomethane ci4  
212 SiI4 silicon tetraiodide sii4  
213 ClOF3 Chlorine trifluoride oxide clof3  
214 CHClCCHCl 1,3-dichloroallene chclcchcl  
215 PF3CH2 phosphorane, trifluoromethylene- pf3ch2  
216 NH3BCl3 Amminetrichloroboron nh3bcl3  
217 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
218 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
219 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
220 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
221 C4H9F 1-fluorobutane butaf1  
222 CH3CHFCH2CH3 2-fluorobutane butaf2  
223 XeF4 Xenon tetrafluoride xef4  
224 CF3PH2 phosphine, (trifluoromethyl)- cf3ph2  
225 C6H6 3,4-Dimethylenecyclobutene cb34m  
226 C6H6+ Benzene cation c6h6+  
227 C6H8 1,3-Cyclohexadiene cyhexadiene13  
228 C6H12 2,3-dimethyl-but-2-ene tmeet  
229 C6H14 Butane, 2,3-dimethyl- buta23  
230 C5H5N E-2,4-pentadienenitrile bdcn  
231 Li2CO3 Lithium Carbonate li2co3  
232 C4H4O2 2(5H)-Furanone furanone  
233 C4H5NO Isoxazole, 5-methyl- c5765446  
234 C2H5NO3 Nitric acid, ethyl ester c625581  
235 C5H12S 2-Butanethiol, 2-methyl- c1679090  
236 CF2CCl2 difluorodichloroethylene cf2ccl2  
237 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene cfclcclf  
238 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene cfclcfcl  
239 C2FCl3 fluorotrichloroethene c2fcl3  
240 SOF4 Sulfur tetrafluoride oxide sof4  
241 SF5+ pentafluoro sulfur cation sf5+  
242 SbCl5 Antimony pentachloride sbcl5  
243 IF5 pentafluoroiodine if5  
244 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- chfclchclf  
245 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR chfclchfcl  
246 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane c2h2cl2f2  
247 C4H3ClO Furan, 2-chloro fur2cl  
248 C4H3ClO Furan,3-chloro fur3cl  
249 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
250 C7H8 cycloheptatriene cht  
251 C7H8 Quadricyclane qucy  
252 C6H5SH Benzenethiol phsh  
253 C5H8O2 Acetylacetone acac  
254 C4H8O2S Sulfolane sulfolane  
255 CH(C2H3)3 trivinyl methane tvm  
256 C6H12O hexanal c6h12o  
257 CF3COO- trifluoro acetate anion cf3coo-  
258 PF6 Hexafluorophosphate neutral pf6  
259 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
260 CCl3CHCl2 pentachloroethane ccl3chcl2  
261 C8H16 cyclooctane cyclooct  
262 C4O4-- squarate dianion c4o4--  
263 C5H9NO2 Proline proline  
264 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
265 IF7 Iodine heptafluoride if7  
266 C6H4F2 metadifluorobenzene mdfb  
267 C6H4Cl2 1,2-dichlorobenzene dcb12  
268 C9H20 Nonane nonane  
269 C8H18O 1-Octanol octanol  
270 C10H22 Decane decane  
271 Fe(CO)5 Iron pentacarbonyl ipc  
272 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
273 C6H5COC6H5 benzophenone benzophenone  
274 C18H12 Tetracene tetracene  
275 C60 Buckminsterfullerene c60