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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 /3-21G

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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 K Potassium atom 2SKh
27 K- Potassium atom anion 1SKh
28 K+ Potassium atom cation 1SKh
29 Cu Copper atom 2SKh
30 Cu- Copper atom anion 1SKh
31 Cu+ Copper atom cation 1SKh
32 LiH Lithium Hydride 1ΣC∞v
33 LiH- lithium hydride anion 2ΣC∞v
34 LiH+ lithium hydride cation 2ΣC∞v
35 NaH sodium hydride 1ΣC∞v
36 NaH- sodium hydride anion 2ΣC∞v
37 NaH+ sodium hydride cation 2ΣC∞v
38 KH Potassium hydride 1ΣC∞v
39 KH+ Potassium hydrogen cation 2ΣC∞v
40 CuH Copper monohydride 1ΣC∞v
41 Be Beryllium atom 1SKh
42 Be- Beryllium atom anion 2PKh
43 Be+ Beryllium atom cation 2SKh
44 Mg Magnesium atom 1SKh
45 Mg- Magnesium atom anion 2PKh
46 Mg+ Magnesium atom cation 2SKh
47 Ca Calcium atom 1SKh
48 Ca- Calcium atom anion 2DKh
49 Ca+ Calcium atom cation 2SKh
50 Zn Zinc atom 1SKh
51 Zn- Zinc atom anion 2PKh
52 Zn+ Zinc atom cation 2SKh
53 BeH beryllium monohydride 2ΣC∞v
54 BeH- berylium monohydride anion 1ΣC∞v
55 BeH+ beryllium monohydride cation 1ΣC∞v
56 MgH magnesium monohydride 2ΣC∞v
57 MgH- magnesium monohydride anion 1ΣC∞v
58 MgH+ magnesium monohydride cation 1ΣC∞v
59 CaH Calcium monohydride 2ΣC∞v
60 CaH+ Calcium monohydride cation 2ΣC∞v
61 TiH Titanium monohydride 4ΦC∞v
62 ZnH Zinc monohydride 2ΣC∞v
63 ZnH+ Zinc, protonated   
64 BeH2 beryllium dihydride 1ΣgD∞h
65 BeH2+ Beryllium dihydride cation 2ΣC∞v
66 BeH2+ Beryllium dihydride cation 2ΣuD∞h
67 BeH2+ Beryllium dihydride cation   
68 MgH2 magnesium dihydride 1ΣgD∞h
69 CaH2 Calcium Hydride 1ΣgD∞h
70 CaH2 Calcium Hydride 1A1C2v
71 ZnH2 Zinc hydride 1ΣgD∞h
72 ZnH2 Zinc hydride 1A1C2v
73 B Boron atom 2PKh
74 B Boron atom 4PKh
75 B- Boron atom anion 3PKh
76 B- Boron atom anion 1DKh
77 B+ Boron atom cation 1SKh
78 Al Aluminum atom 2PKh
79 Al- Aluminum atom anion 3PKh
80 Al- Aluminum atom anion 1DKh
81 Al+ Aluminum atom cation 1SKh
82 Sc Scandium atom 2DKh
83 Sc Scandium atom 4FKh
84 Sc+ Scandium cation 3DKh
85 Ga Gallium atom 2P 
86 Ga- Gallium atom anion 3POh
87 Ga+ Gallium atom cation 1S 
88 BH Boron monohydride 1ΣC∞v
89 BH- boron monohydride anion 2ΠC∞v
90 BH- boron monohydride anion 4ΣC∞v
91 BH+ boron monohydride cation 2ΣC∞v
92 AlH aluminum monohydride 1ΣC∞v
93 AlH- aluminum monohydride anion 2ΠC∞v
94 AlH+ aluminum monohydride cation 2ΣC∞v
95 ScH Scandium monohydride 1ΣC∞v
96 GaH Gallium monohydride 1ΣC∞v
97 GaH+ Gallium monohydride cation 2ΣC∞v
98 BH2 boron dihydride 2A1C2v
99 BH2- boron dihydride anion 3B1C2v
100 BH2- boron dihydride anion 1A1C2v
101 BH2+ Boron dihydride cation 1ΣgD∞h
102 AlH2 aluminum dihydride 2A1C2v
103 AlH2- aluminum dihydride anion 1A1C2v
104 AlH2+ aluminum dihydride cation 1ΣgD∞h
105 BH3 boron trihydride 1A1'D3h
106 BH3- boron trihydride anion 2A2"D3h
107 BH3- boron trihydride anion 2A1C3v
108 BH3+ boron trihydride cation 2E'D3h
109 BH3+ boron trihydride cation 2B2C2v
110 BH3+ boron trihydride cation  C2v
111 AlH3 aluminum trihydride 1A1'D3h
112 AlH3- aluminum trihydride anion 2A2"D3h
113 AlH3- aluminum trihydride anion  C3v
114 AlH3+ aluminum trihydride cation 2ED3h
115 AlH3+ aluminum trihydride cation 2A1C2v
116 GaH3 Gallium trihydride 1A1'D3h
117 BH4- borohydride anion 1A1Td
118 AlH4- Aluminum tetrahydride anion 1A1Td
119 C Carbon atom 3P0Kh
120 C Carbon atom 3P1Kh
121 C- Carbon atom anion 4SKh
122 C- Carbon atom anion 2DKh
123 C+ Carbon atom cation 2PKh
124 Si Silicon atom 3PKh
125 Si Silicon atom 1SKh
126 Si- Silicon atom anion 4SKh
127 Si+ Silicon atom cation 2PKh
128 Ti Titanium atom 3FKh
129 Ti- Titanium atom anion 4FKh
130 Ti+ Titanium atom cation 2DKh
131 Ge Germanium atom 3PKh
132 Ge- Germanium anion 4SKh
133 Ge+ Germanium cation 2PKh
134 Sn Tin atom   
135 Sn+ Tin cation   
136 CH Methylidyne 2Π1/2C∞v
137 CH Methylidyne 4Σ-C∞v
138 CH- methylidyne anion 3ΣC∞v
139 CH+ Methylidyne cation 1ΣC∞v
140 SiH Silylidyne 2ΠC∞v
141 SiH- silicon monohydride anion 3ΣC∞v
142 SiH+ silicon monohydride cation 1ΣC∞v
143 GeH germylidene 2ΠC∞v
144 CH2 Methylene 3B1C2v
145 CH2 Methylene 3ΣGD∞h
146 CH2 Methylene 1A1C2v
147 CH2- methylene anion 2B1C2v
148 CH2+ methylene cation 2A1C2v
149 CH2+ methylene cation 2ΠD∞h
150 SiH2 silicon dihydride 1A1C2v
151 SiH2 silicon dihydride 3B1C2v
152 SiH2- silicon dihydride anion 2B1C2v
153 SiH2+ silicon dihydride cation 2A1C2v
154 GeH2 germylene 1A1C2v
155 GeH2- germylene anion 2B1C2v
156 CH3 Methyl radical 2A1D3h
157 CH3- methyl anion 1A1C3v
158 CH3+ methyl cation 1A1'D3h
159 SiH3 Silyl radical 2A1C3v
160 SiH3- Silyl anion 1A1C3v
161 SiH3+ Silyl cation 1A1'D3h
162 GeH3 Germyl radical 2A1C3v
163 GeH3+ germyl cation 1A1'D3h
164 CD4 methane-d4 1A1Td
165 CH2D2 methane-d2 1A1C2v
166 CH3D methane-d 1A1C3v
167 CH4 Methane 1A1Td
168 CH4+ Methane cation 2B1C2v
169 CH4+ Methane cation 2T2Td
170 CH4+ Methane cation 2B2D2d
171 CHD3 methane-d3 1A1C3v
172 SiH2D2 silane-d2   
173 SiH4 Silane 1A1Td
174 SiH4+ Silane cation 2B1C2v
175 GeH4 Germane 1A1Td
176 SnH4 Stannane   
177 SiH5+ Silane, protonated   
178 N Nitrogen atom 4SKh
179 N Nitrogen atom 2DKh
180 N- Nitrogen atom anion 3SKh
181 N+ Nitrogen atom cation 3PKh
182 P Phosphorus atom 4SKh
183 P- Phosphorus atom anion 3PKh
184 P+ Phosphorus atom cation 3PKh
185 V Vanadium atom 4FKh
186 V+ Vanadium atom cation 5DKh
187 As Arsenic atomic 4SKh
188 As- Arsenic anion 3PKh
189 As+ Arsenic cation 3PKh
190 Sb Antimony atom   
191 NH Imidogen 3Σ-C∞v
192 NH Imidogen 1Σ+C∞v
193 NH- Imidogen anion 2ΠC∞v
194 NH+ imidogen cation 2ΠC∞v
195 PH phosphorus monohydride 3Σ-C∞v
196 PH phosphorus monohydride 1ΔC∞v
197 PH phosphorus monohydride 1Σ+C∞v
198 PH- phosphorus monohydride anion 2ΠC∞v
199 PH+ phosphorus monohydride cation 2ΠC∞v
200 AsH Arsenic monohydride 3ΣC∞v
201 AsH Arsenic monohydride 1ΣC∞v
202 AsH+ Arsenic monohydride cation 2ΠC∞v
203 SbH Antimony monohydride   
204 ND2 Amidogen-d2 2B1C2v
205 NH2 Amino radical 2B1C2v
206 NH2- amino anion 1A1C2v
207 NH2+ Amino cation 3B1C2v
208 NH2+ Amino cation 1A1C2v
209 PH2 Phosphino radical 2B1C2v
210 PH2- Phosphino anion 1A1C2v
211 PH2+ Phosphino cation 1A1C2v
212 AsH2 Arsenic dihydride 2A1C2v
213 AsH2+ Arsenic dihydride cation 1A1C2v
214 ND3 Ammonia-d3 1A1C3v
215 NH3 Ammonia 1A1C3v
216 NH3+ ammonia cation 2A2"D3h
217 PH3 Phosphine 1A1C3v
218 PH3+ Phosphine cation 2A1C3v
219 AsH3 Arsine 1A1C3v
220 AsH3+ Arsine cation 2A1C3v
221 SbH3 Stibine   
222 AsH4+ Arsonium   
223 NH4 Ammonium radical   
224 NH4+ ammonium cation 1A1Td
225 PH4 Phosphoranyl radical   
226 PH4+ phosphonium cation   
227 O Oxygen atom 3SKh
228 O- Oxygen atom anion 2PKh
229 O+ Oxygen atom cation 4SKh
230 S Sulfur atom 3PKh
231 S Sulfur atom   
232 S- Sulfur atom anion 2PKh
233 S+ Sulfur atom cation 4SKh
234 Se Selenium atom 3PKh
235 Se- Selenium atom anion 2PKh
236 Se+ Selenium atom cation 4SKh
237 Te Tellurium atom   
238 Te+ Tellurium atom cation   
239 DO Hydroxyl-d 2ΠC∞v
240 OH Hydroxyl radical 2ΠC∞v
241 OH- hydroxide anion 1ΣC∞v
242 OH+ hydoxyl cation 3ΣC∞v
243 OH+ hydoxyl cation 3ΠC∞v
244 OH+ hydoxyl cation 1ΣC∞v
245 DS Mercapto-d 2ΠC∞v
246 HS Mercapto radical 2ΠC∞v
247 HS- mercapto anion 1ΣC∞v
248 HS+ sulfur monohydride cation 3ΣC∞v
249 HS+ sulfur monohydride cation 1ΠC∞v
250 CrH Chromium hydride 6ΣC∞v
251 CrH+ Chromium hydride cation 5ΣC∞v
252 HSe Selenium monohydride 2ΠC∞v
253 HSe- selenium monohydride anion 1ΣC∞v
254 HSe+ selenium monohydride cation 3ΣC∞v
255 HSe+ selenium monohydride cation 1ΣC∞v
256 TeH Telluryl radical   
257 D2O Deuterium oxide 1A1C2v
258 H2O Water 1A1C2v
259 H2O- water anion 2A1C2v
260 H2O- water anion 2A'Cs
261 H2O+ water cation 2B1C2v
262 HDO Water-d1 1A1C2v
263 D2S Hydrogen sulfide-d2 1A1C2v
264 H2S Hydrogen sulfide 1A1C2v
265 H2S- Hydrogen sulfide anion 2B2C2v
266 H2S- Hydrogen sulfide anion 2A'Cs
267 H2S+ Hydrogen sulfide cation 2B1C2v
268 H2Se Hydrogen selenide 1A1C2v
269 H2Se+ Hydrogen selenide cation 2B1C2v
270 H2Te Hydrogen Telluride   
271 H3O+ hydronium cation 1A1C3v
272 H3S+ Sulfonium cation 1A1C3v
273 H3Se+ Hydrogen Selenide, protonated 1A1C3v
274 F Fluorine atom 2PKh
275 F- Fluorine atom anion 1SKh
276 F+ Fluorine atom cation 3SKh
277 F+ Fluorine atom cation 1DKh
278 Cl Chlorine atom 2PKh
279 Cl- Chlorine atom anion 1SKh
280 Cl- Chlorine atom anion  Kh
281 Cl+ Chlorine atom cation 3PKh
282 Cl+ Chlorine atom cation 1DKh
283 Br Bromine atom 2PKh
284 Br- Bromine atom anion 1SKh
285 Br+ Bromine atom cation 3PKh
286 I Iodine atom 2PKh
287 I- Iodine atom anion 1SKh
288 I+ Iodine atom cation 3PKh
289 DF Hydrofluoric acid-d 1ΣC∞v
290 HF Hydrogen fluoride 1ΣC∞v
291 HF- hydrogen fluoride anion 2ΣC∞v
292 HF+ hydrogen fluoride cation 2ΠC∞v
293 DCl Hydrochloric acid-d 1ΣC∞v
294 HCl Hydrogen chloride 1ΣC∞v
295 HCl- hydrogen chloride anion 2ΣC∞v
296 HCl+ hydrogen chloride cation 2ΠC∞v
297 HBr hydrogen bromide 1ΣC∞v
298 HBr- hydrogen bromide anion 2ΣC∞v
299 HBr+ hydrogen bromide cation 2ΠC∞v
300 HI Hydrogen iodide 1ΣC∞v
301 H2F+ dihydrogen fluoride cation 1A1C2v
302 H2Cl+ dihydrogen monochloride cation 1A1C2v
303 H2Br+ protonated hydrogen bromide 2A1C2v
304 Ne Neon atom 1SKh
305 Ne Neon atom   
306 Ne- Neon atom anion 2SKh
307 Ne+ Neon atom cation 2PKh
308 Ar Argon atom 1SKh
309 Ar- Argon atom anion 2SKh
310 Ar+ Argon atom cation 2PKh
311 Fe Iron atom 5DKh
312 Kr Krypton atom 1SKh
313 Kr+ Krypton cation 2PKh
314 Xe Xenon atom 1SKh
315 HeLi+ Helium Lithium cation   
316 NeH neon hydrogen 2ΣC∞v
317 NeH+ neon hydrogen cation 1ΣC∞v
318 ArH+ Argon hydride cation 1ΣC∞v
319 KrH+ Protonated Krypton 1ΣC∞v
320 XeH+ Xenon, protonated 1ΣC∞v
321 Li2 Lithium diatomic 1ΣgD∞v
322 Li2 Lithium diatomic 3ΣuD∞v
323 Li2- lithium diatomic anion 2ΣuD∞h
324 Li2+ lithium diatomic cation 2ΣgD∞h
325 NaLi lithium sodium 1ΣC∞v
326 NaLi- lithium sodium anion 2ΣC∞v
327 NaLi+ lithium sodium cation 2ΣC∞v
328 LiK Lithium Potassium 1ΣC∞v
329 Na2 Sodium diatomic 1ΣgD∞h
330 Na2- sodium diatomic anion 2ΣuD∞h
331 Na2+ sodium diatomic cation 2ΣgD∞h
332 NaK Sodium Potassium 1ΣC∞v
333 K2 Potassium diatomic 1ΣgD∞h
334 Cu2 Copper diatomic 1ΣgD∞h
335 LiBe Lithium Beryllium 2ΣC∞v
336 LiMg Lithium magnesium 2ΣC∞v
337 NaBe Sodium Beryllium 2ΣC∞v
338 NaMg Sodium Magnesium 2ΣC∞v
339 Be2 Beryllium diatomic 1ΣgD∞h
340 Be2 Beryllium diatomic 3ΠgD∞h
341 Be2- Beryllium diatomic anion 2ΠuD∞h
342 Be2+ Beryllium diatomic cation 2ΣuD∞h
343 Mg2 Magnesium diatomic 1ΣgD∞h
344 Mg2- magnesium diatomic anion 2ΠUD∞h
345 Mg2+ magnesium diatomic cation 2ΣuD∞h
346 Ca2 Calcium diatomic 1ΣGD∞h
347 LiB Lithium boride 3ΠC∞v
348 LiAl Lithium Aluminum   
349 NaAl Sodium aluminum 1ΣC∞v
350 BeB Beryllium monoboride 2ΠC∞v
351 B2 Boron diatomic 3ΣgD∞h
352 B2 Boron diatomic 1ΣgD∞h
353 B2 Boron diatomic 5ΣuD∞h
354 B2- Boron diatomic anion 4ΣgD∞h
355 B2+ Boron diatomic cation 2ΠD∞h
356 Al2 Aluminum diatomic 3ΣgD∞h
357 Al2 Aluminum diatomic 1ΣgD∞h
358 Al2 Aluminum diatomic 5ΣuD∞h
359 Al2- aluminum diatomic anion 4ΣgD∞h
360 Al2+ aluminum diatomic cation 2ΣgD∞h
361 Ga2 Gallium diatomic 3Piu 
362 HBBH Diborane(2) 3ΣGD∞h
363 LiBH4 Lithium borohydride 1A1C3v
364 B2H4 Diborane(4) D2d 1A1D2d
365 HBHHBH Diborane(4) C2V 1A1C2v
366 B2H6 Diborane 1AgD2h
367 B2H6+ Diborane cation   
368 Al2H6 dialane 1AGD2h
369 Ga2H6 digallane 1AGD2h
370 LiC Lithium Carbide 4ΣC∞v
371 BeC Beryllium Carbide 3Σ-C∞v
372 CaC Calcium monocarbide   
373 BC boron monocarbide 4Σ-C∞v
374 BC boron monocarbide 2ΠC∞v
375 BC- boron monocarbide anion 3ΠuC∞v
376 BC- boron monocarbide anion 1Σg+C∞v
377 BC+ boron monocarbide cation 3ΣC∞v
378 BC+ boron monocarbide cation 1ΣC∞v
379 AlC Aluminum carbide 4ΣC∞v
380 BSi Boron silicide 4ΣC∞v
381 BSi Boron silicide 2ΣC∞v
382 C2 Carbon diatomic 1Σg+D∞h
383 C2 Carbon diatomic 3ΠuD∞h
384 C2 Carbon diatomic 1Πu 
385 C2- carbon diatomic anion 2ΣgD∞h
386 C2+ carbon diatomic cation 4ΣgD∞h
387 C2+ carbon diatomic cation 2ΠD∞h
388 SiC silicon monocarbide 3ΣC∞v
389 SiC silicon monocarbide 1ΣC∞v
390 SiC- silicon monocarbide anion 2ΣgC∞v
391 SiC+ silicon monocarbide cation 2ΠC∞v
392 Si2 Silicon diatomic 3ΣgD∞h
393 Si2 Silicon diatomic 1ΣgD∞h
394 Si2- silcon diatomic anion 2ΣgD∞h
395 Si2+ silcon diatomic cation 2ΠD∞h
396 GeC Germanium monocarbide 1ΣC∞v
397 GeC Germanium monocarbide   
398 SiGe Silicon Germanium   
399 Ge2 Germanium diatomic 3ΣgD∞h
400 Ge2 Germanium diatomic 1ΣGD∞h
401 C2H Ethynyl radical 2ΣC∞v
402 C2H- Ethynyl anion 1ΣC∞v
403 C2H+ Ethynyl cation 3ΠC∞v
404 C2H+ Ethynyl cation 1A'Cs
405 C2H+ Ethynyl cation 1ΣC∞v
406 ZnCH2 Zinc methylene 3B1C2v
407 ZnCH2 Zinc methylene 1A1C2v
408 ZnCH2 Zinc methylene 1A'Cs
409 C2H2 Acetylene 1ΣgD∞h
410 C2H2+ acetylene cation 2ΠuD∞h
411 C2H2+ acetylene cation   
412 CCH2 vinylidene 1A1C2v
413 CCH2 vinylidene 3B2C2v
414 H2CC- vinylidene anion   
415 HCCH- acetylene anion   
416 HCCH- acetylene anion   
417 Si2H2 disilyne   
418 Si2H2 disilyne   
419 Si2H2 disilyne   
420 Si2H2 disilyne   
421 CH3Li methyl lithium 1A1C3v
422 CuCH3 monomethyl copper 1A1C3v
423 ZnCH3 Zinc monomethyl 2A1C3v
424 C2H3 vinyl 2A'Cs
425 C2H3+ vinyl cation 1A1C2V bridging H
426 C2H3+ vinyl cation 1A1C2V HCCH2
427 C2H4 Ethylene 1AgD2h
428 C2H4- Ethylene anion 2B2gD2h
429 C2H4- Ethylene anion 2AgC2h
430 C2H4+ Ethylene cation 2B3uD2h
431 C2H4+ Ethylene cation 2B3D2
432 CH3CH methylmethylene 3A"Cs
433 CH2SiH2 silaethylene 1A1C2v
434 Si2H4 Disilene   
435 Si2H4 Disilene   
436 Si2H4 Disilene   
437 C2H5 Ethyl radical 2A'Cs
438 C2H5- Ethyl anion 1A'Cs
439 C2H5+ Ethyl cation 1A1C2v
440 C2H5+ Ethyl cation 1A'Cs
441 C2H6 Ethane 1A1gD3d
442 C2H6 Ethane 1A1'D3h
443 C2H6+ ethane cation 2BgC2h
444 C2H6+ ethane cation 2AgCi
445 C2H6+ ethane cation 2A1gD3d
446 CH3SiH3 methyl silane 1A1C3
447 Si2H6 disilane 1EuD3d
448 GeH3CH3 methyl germane 1A1C3v
449 C2H7+ Ethane, protonated 1AC2
450 C2H7+ Ethane, protonated 1A1gD3d
451 LiN Lithium Nitride 3ΣC∞v
452 LiN Lithium Nitride 1ΣC∞v
453 LiN+ Lithium Nitride cation 4ΣC∞v
454 LiN+ Lithium Nitride cation 2ΠC∞v
455 LiP Lithium monophosphide   
456 LiP Lithium monophosphide   
457 BeN Beryllium mononitride 4ΣC∞v
458 BeN Beryllium mononitride 2ΠC∞v
459 BeN- Beryllium mononitride anion 1ΣC∞v
460 BeN+ Beryllium mononitride cation 3ΣC∞v
461 BeN+ Beryllium mononitride cation 1ΣC∞v
462 MgN Magnesium Nitride   
463 MgN Magnesium Nitride   
464 BN- boron nitride anion 2ΣC∞v
465 AlN- aluminum mononitride anion 2ΣC∞v
466 AlN+ aluminum mononitride cation 2ΠC∞v
467 AlP Aluminum monophosphide 3ΣC∞v
468 AlP Aluminum monophosphide 3ΠC∞v
469 GaN Gallium mononitride 3ΠC∞v
470 GaN Gallium mononitride 1ΣC∞v
471 GaAs Gallium arsenide 3Π 
472 GaAs Gallium arsenide 1Σ 
473 BN boron nitride 3ΠC∞v
474 BN boron nitride 1ΣC∞v
475 BN+ boron nitride cation 2ΠC∞v
476 AlN Aluminum nitride 3ΠiC∞v
477 AlN Aluminum nitride 1ΣC∞v
478 CN Cyano radical 2ΣC∞v
479 CN- cyanide anion 1ΣC∞v
480 CN+ Cyano cation 1ΣC∞v
481 CP Carbon monophosphide 2ΣC∞v
482 CP- carbon monophosphide anion 1ΣC∞v
483 CP+ carbon monophosphide cation 3ΣC∞v
484 CP+ carbon monophosphide cation 1ΣC∞v
485 SiN Silicon nitride 2ΣC∞v
486 SiN- silicon mononitride anion 1ΣC∞v
487 SiN+ silicon mononitride cation 3ΠC∞v
488 SiP Silicon monophosphide 2ΠC∞v
489 SiP- Silicon monophosphide anion 1ΣC∞v
490 SiP+ Silicon monophosphide cation 3ΣC∞v
491 SiP+ Silicon monophosphide cation 1ΣC∞v
492 TiN Titanium mononitride 2ΣC∞v
493 N2 Nitrogen diatomic 1ΣgD∞h
494 N2 Nitrogen diatomic   
495 N2- nitrogen diatomic anion 2ΠgD∞h
496 N2+ diatomic nitrogen cation 2ΣgD∞h
497 PN Phosphorus mononitride 1ΣC∞v
498 PN- phosphorus nitride anion 2ΠC∞v
499 PN+ phosphorus nitride cation 2ΠC∞v
500 P2 Phosphorus diatomic 1ΣgD∞h
501 P2- phosphorus diatomic anion 2ΠgD∞h
502 P2+ phosphorus diatomic cation 2ΠUD∞h
503 AsN Arsenic mononitride 1ΣC∞v
504 AsP Arsenic monophosphide 1ΣC∞v
505 As2 Arsenic diatomic 1ΣgD∞h
506 HNB hydrogen nitrogen boron 2ΣC∞v
507 HNC hydrogen isocyanide 1ΣC∞v
508 HCN Hydrogen cyanide 1ΣC∞v
509 HCN- Hydrogen cyanide anion 2A'Cs
510 HCN+ hydrogen cyanide cation 2ΠC∞v
511 HNC+ hydrogen isocyanide cation   
512 HCP Phosphaethyne 1ΣC∞v
513 HCP+ Phosphaethyne cation   
514 NNH Dinitrogen monohydride 2A'Cs
515 NNH+ Dinitrogen monohydride cation 1ΣC∞v
516 HPO Hydrogen phosphorus oxide 1A'Cs
517 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
518 LiNH2 lithium amide   
519 HBNH Boranimine 1ΣC∞v
520 CNH2 Aminomethylidyne radical 2B2C2v
521 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
522 H2CN Dihydrogen cyanide radical 2B2C2v
523 H2CN+ hydrocyanonium cation 1A1C2v
524 HCNH methyleneazane 2A'CS cis
525 HCNH methyleneazane 2A'CS trans
526 HCNH+ N-protonated HCN 1ΣC∞v
527 H2NN Isodiazene   
528 N2H2 (E)-diazene 1AgC2h
529 N2H2 (Z)-Diazene 1A1C2v
530 N2H2+ trans-diazene cation 2AGC2h
531 CH2NH Methanimine 1A'Cs
532 CH2NH+ Methanimine cation   
533 CHNH2 aminomethylene   
534 CHNH2+ Aminocarbene cation   
535 CH2PH Phosphaethene 1A'Cs
536 BH2NH2 Boranamine   
537 CH2NH2+ methyleneamine cation 1A1C2v
538 N2H4 Hydrazine 1AC2
539 N2H4+ hydrazine cation 2AGC2h
540 P2H4 Diphosphine 1AC2
541 CH3NH2 methyl amine 1A'Cs
542 CH3PH2 Methyl phosphine 1A'Cs
543 SiH3NH2 Silane, amino   
544 N2H5+ protonated hydrazine 1A'Cs
545 BH3PH3 borane phosphine   
546 BH3NH3 borane ammonia 1A1C3v
547 CH3NH3 methyl ammonium radical 2A1C3v
548 CH3NH3+ protonated methylamine 1A1C3v
549 NH3NH3 Ammonia Dimer 1AgC2h
550 NH3NH3 Ammonia Dimer 1A'Cs
551 N2H7+ ammonia ammonium dimer   
552 LiO lithium oxide 2ΣC∞v
553 LiO- lithium oxide anion 1ΣC∞v
554 LiO- lithium oxide anion 3ΣC∞v
555 LiO+ lithium oxide cation 3ΣC∞v
556 LiO+ lithium oxide cation 1ΣC∞v
557 LiS Lithium monosulfide 2ΠC∞v
558 LiS+ Lithium sulfide cation 3ΣC∞v
559 NaO sodium monoxide 2ΣC∞v
560 NaO- sodium oxide anion 1ΣC∞v
561 NaO+ sodium oxide cation 3ΣC∞v
562 KO Potassium monoxide 2ΣC∞v
563 KO+ Potassium monoxide cation 3ΣC∞v
564 NaS Sodium sulfide 2ΠC∞v
565 CuO Copper Monoxide 2ΠC∞v
566 LiSe Lithium monoselenide   
567 BeO beryllium oxide 1ΣC∞v
568 BeO- Beryllium monoxide anion 2ΣC∞v
569 BeO+ Beryllium monoxide cation 2ΠC∞v
570 BeS beryllium sulfide 1ΣC∞v
571 MgO magnesium oxide 1Σ+C∞v
572 MgO- magnesium oxide anion 2ΣC∞v
573 MgO+ magnesium oxide cation 2ΠC∞v
574 CaO Calcium monoxide 1ΣC∞v
575 MgS magnesium sulfide 1ΣC∞v
576 MgS- magnesium sulfide anion 2ΣC∞v
577 MgS+ magnesium sulfide cation 2ΠC∞v
578 CaS Calcium sulfide 1ΣC∞v
579 ZnO zinc monoxide 1ΣC∞v
580 ZnS Zinc sulfide 1Σ+C∞v
581 ZnS Zinc sulfide 3ΠC∞v
582 BeS- Beryllium monosulfide anion 2ΣC∞v
583 BeS+ Beryllium monosulfide cation 2ΠC∞v
584 BO boron monoxide 2ΣC∞v
585 BO- boron monoxide anion 1ΣC∞v
586 AlO Aluminum monoxide 2ΣC∞v
587 AlO- Aluminum monoxide anion 1ΣC∞v
588 AlO+ aluminum monoxide cation 1ΣC∞v
589 BS boron sulfide 2ΣC∞v
590 BS- boron monosulfide anion 1ΣC∞v
591 BS+ boron monosulfide cation 1ΣC∞v
592 AlS Aluminum sulfide 2ΣC∞v
593 AlS- aluminum monosulfide anion 1ΣC∞v
594 AlS+ aluminum monosulfide cation 1ΣC∞v
595 ScO Scandium monoxide 2ΣC∞v
596 GaO Gallium monoxide 2ΣC∞v
597 GaS Gallium monosulfide   
598 BO+ boron monoxide cation 1ΣC∞v
599 CO Carbon monoxide 1ΣC∞v
600 CO Carbon monoxide 3ΠC∞v
601 CO- carbon monoxide anion 2ΠC∞v
602 CO+ carbon monoxide cation 2ΣC∞v
603 CS carbon monosulfide 1ΣC∞v
604 CS- carbon monosulfide anion 2ΠC∞v
605 CS+ carbon monosulfide cation 2ΣC∞v
606 SiO Silicon monoxide 1ΣC∞v
607 SiO- silicon monoxide anion 2ΠC∞v
608 SiO+ silicon monoxide cation 2ΣC∞v
609 SiS silicon monosulfide 1ΣC∞v
610 SiS- silicon monosulfide anion 2ΠC∞v
611 SiS+ silicon monosulfide cation 2ΣC∞v
612 TiO Titanium monoxide 3ΔC∞v
613 CSe Carbon monoselenide 1ΣC∞v
614 CSe- Carbon monoselenide anion 2ΠC∞v
615 CSe+ Carbon monoselenide cation 2ΣC∞v
616 GeO Germanium monoxide 1ΣC∞v
617 SiSe Silicon Monoselenide   
618 SiSe+ Silicon Monoselenide cation   
619 GeSe Germanium monoselenide   
620 NO Nitric oxide 2ΠC∞v
621 NO- nitric oxide anion 3ΣC∞v
622 NO- nitric oxide anion 1ΔC∞v
623 NO+ nitric oxide cation 1ΣC∞v
624 NS Mononitrogen monosulfide 2ΠC∞v
625 NS- nitrogen sulfide anion 3ΣC∞v
626 NS- nitrogen sulfide anion 1ΣC∞v
627 NS+ nitrogen sulfide cation 1ΣC∞v
628 PO Phosphorus monoxide 2ΠC∞v
629 PO- phosphorus monoxide anion 3ΣC∞v
630 PO+ phosphorus monoxide cation 1ΣC∞v
631 PS phosphorus sulfide 2ΣC∞v
632 PS- phosphorus monosulfide anion 3ΣC∞v
633 PS- phosphorus monosulfide anion 1ΣC∞v
634 PS+ phosphorus monosulfide cation 1ΣC∞v
635 VO Vanadium monoxide 4Σ- 
636 AsO Arsenic monoxide 2ΠC∞v
637 NSe Nitrogen monoselenide 2ΠC∞v
638 AsS Arsenic monosulfide 2ΠC∞v
639 PSe Phosphorus monoselenide 2ΠC∞v
640 AsSe Arsenic monoselenide 2ΠC∞v
641 O2 Oxygen diatomic 3ΣgD∞h
642 O2 Oxygen diatomic 1ΔgD∞h
643 O2 Oxygen diatomic 1Σu-D∞h
644 O2- oxygen diatomic anion 2ΠD∞h
645 O2-- dioxygen dianion   
646 O2+ diatomic oxygen cation 2ΠgD∞h
647 SO Sulfur monoxide 3ΣC∞v
648 SO Sulfur monoxide 1ΣC∞v
649 SO- sulfur monoxide anion 2ΠC∞v
650 SO+ sulfur monoxide cation 2ΠC∞v
651 S2 Sulfur diatomic 3ΣgD∞h
652 S2 Sulfur diatomic 1ΣD∞h
653 S2- sulfur diatomic anion 2ΠD∞h
654 S2+ sulfur diatomic cation 2ΠD∞h
655 SeO Selenium monoxide 3ΣC∞v
656 SeO Selenium monoxide 1?C∞v
657 SeO- selenium monoxide anion 2ΠC∞v
658 SeO+ selenium monoxide cation 2ΠC∞v
659 SeS Selenium monosulfide 3ΣC∞v
660 SeS- selenium monosulfide anion 2ΠC∞v
661 SeS+ selenium monosulfide cation 2ΠC∞v
662 TeO Tellurium monoxide   
663 Se2 Selenium diatomic 3ΣgD∞h
664 Se2 Selenium diatomic 1Σg+D∞h
665 Se2- selenium diatomic anion 2ΠD∞h
666 Se2+ selenium diatomic cation 2ΠgD∞h
667 Te2 Tellurium diatomic   
668 LiOH lithium hydroxide 1ΣC∞v
669 NaOH sodium hydroxide 1ΣC∞v
670 KOH Potassium hydroxide 1ΣC∞v
671 BeOH beryllium monohydroxide 2A'Cs
672 BeOH beryllium monohydroxide 2ΣC∞v
673 MgOH magnesium hydroxide 2A'Cs
674 CaOH Calcium monohydroxide 2Σ+C∞v
675 HBO Boron hydride oxide 1ΣC∞v
676 HBS hydrogen boron sulfide 1ΣC∞v
677 COH Hydroxymethylidyne   
678 HCO Formyl radical 2A'Cs
679 HCO- formyl anion 1A'Cs
680 HCO+ Formyl cation 1ΣC∞v
681 HCS Thioformyl radical 2A'Cs
682 HCS Thioformyl radical 2ΠC∞v
683 HCS- Thioformyl anion 1A'Cs
684 HCS- Thioformyl anion 3A"Cs
685 HCS+ Thioformyl cation 1ΣC∞v
686 HNO Nitrosyl hydride 1A'Cs
687 HNO- Nitrosyl hydride anion 2A"Cs
688 HNO+ Nitrosyl hydride cation 2A'Cs
689 HNS Sulfur imide 1A'Cs
690 HNS- Sulfur imide anion 2ACs
691 HO2 Hydroperoxy radical 2A"Cs
692 HO2 Hydroperoxy radical 2ΠC∞v
693 HO2- Hydroperoxy anion 1A'Cs
694 HO2+ Hydroperoxy cation 3A"Cs
695 HO2+ Hydroperoxy cation 3ΣC∞v
696 HO2+ Hydroperoxy cation 1A'Cs
697 HSO+ Sulfur Monoxide, S-protonated   
698 SOH Sulfur Hydroxide   
699 SOH+ Sulfur Monoxide, protonated   
700 HS2 Thiosulfeno radical 2A"Cs
701 H2CO Formaldehyde 1A1C2v
702 H2CO- formaldehyde anion 2A'Cs
703 H2CO- formaldehyde anion   
704 H2CO+ formaldehyde cation 2B2C2v
705 HOCH hydroxycarbene 1A'CS trans
706 HOCH hydroxycarbene 1A'CS cis
707 H2CS Thioformaldehyde 1A1C2v
708 H2CS- thioformaldehyde anion   
709 H2CS- thioformaldehyde anion   
710 H2CS+ thioformaldehyde cation 2B2C2v
711 H2CSe Selenoformaldehyde   
712 H2O2 Hydrogen peroxide 1AC2
713 H2O2 Hydrogen peroxide 1AgC2h
714 H2O2+ Hydrogen peroxide cation 2BgC2h
715 H2O2+ Hydrogen peroxide cation 2A1C2v
716 H2OO water oxide   
717 HOSH hydrogen thioperoxide   
718 H2S2 Disulfane 1AC2
719 H2S2+ hydrogen disulfide cation 2BgC2h
720 H2Se2 hydrogen diselenide   
721 CH2OH Hydroxymethyl radical 2AC1
722 CH2OH+ hydroxymethyl cation 1A'Cs
723 CH3O Methoxy radical 2A'C1
724 CH3O- methoxy anion 1A1C3v
725 CH3S thiomethoxy 2A'C3v
726 NH2OH hydroxylamine 1A'Cs
727 NH2OH+ Hydroxylamine cation   
728 NH3O Ammonia Oxide 1A1C3v
729 H2POH Phosphinous acid 1A1'CS trans
730 H2POH Phosphinous acid 1A1'CS cis
731 H3PO Phosphine oxide 1A1C3v
732 NH2SH Thiohydroxylamine   
733 NH2SH Thiohydroxylamine   
734 NH3S sulfidoazane   
735 H3O2+ hydrogen peroxide, protonated 1A'Cs
736 CH3OH Methyl alcohol 1A'Cs
737 CH3OH- Methyl alcohol anion 2A'Cs
738 CH3OH- Methyl alcohol anion 2A'CS eclipsed
739 CH3OH+ Methyl alcohol cation 2A"Cs
740 CH3OH+ Methyl alcohol cation 2AC1
741 CH3SH Methanethiol 1A'Cs
742 SiH3OH silanol   
743 CH3SeH Methane selenol 1A'Cs
744 NH2OH2+ protonated hydroxylamine   
745 NH3OH+ N-protonated hydroxylamine   
746 H2OH2O water dimer 1A'Cs
747 CH3OH2+ Methanol, protonated 1A'Cs
748 CH3SH2+ protonated methylsulfide 1A'Cs
749 H2ONH3 Water Ammonia Dimer 1A'C1
750 H5O2+ Dihydroxonium ion 1AC2
751 LiF lithium fluoride 1ΣC∞v
752 LiCl lithium chloride 1ΣC∞v
753 LiCl- lithium chloride anion 2ΣC∞v
754 LiCl+ lithium chloride cation 2ΠC∞v
755 NaF sodium fluoride 1ΣC∞v
756 NaF- sodium fluoride anion 2ΣC∞v
757 NaF+ sodium fluoride cation 2ΣC∞v
758 KF Potassium Fluoride 1ΣC∞v
759 NaCl Sodium Chloride 1ΣC∞v
760 NaCl- sodium chloride anion 2ΣC∞v
761 NaCl+ sodium chloride cation 2ΠC∞v
762 KCl Potassium Chloride 1ΣC∞v
763 CuF Copper monofluoride 1ΣC∞v
764 LiBr Lithium Bromide 1ΣC∞v
765 LiBr- lithium bromide anion 2ΣC∞v
766 LiBr+ lithium bromide cation 2ΠC∞v
767 CuCl Copper monochloride 1ΣC∞v
768 NaBr Sodium Bromide 1ΣC∞v
769 NaBr- sodium bromide anion 2ΣC∞v
770 NaBr+ sodium bromide cation 2ΠC∞v
771 KBr Potassium Bromide 1ΣC∞v
772 LiI Lithium Iodide   
773 NaI Sodium Iodide   
774 LiF- lithium fluoride anion 2ΣC∞v
775 LiF+ lithium fluoride cation 2ΠC∞v
776 BeF Beryllium monofluoride 2ΣC∞v
777 BeF- Beryllium monofluoride anion 1ΣC∞v
778 BeF+ Beryllium monofluoride cation 1ΣC∞v
779 BeCl beryllium monochloride 2ΣC∞v
780 MgF Magnesium monofluoride 2ΣC∞v
781 MgF- magnesium fluoride anion 1ΣC∞v
782 MgF+ magnesium fluoride cation 1ΣC∞v
783 CaF Calcium monofluoride 2ΣC∞v
784 MgCl magnesium monochloride 2ΣC∞v
785 MgCl- magnesium monochloride anion 1ΣC∞v
786 MgCl+ magnesium monochloride cation 1ΣC∞v
787 CaCl calcium monochloride 2ΣC∞v
788 ZnF Zinc monofluoride 2ΣC∞v
789 ZnF- Zinc monofluoride anion 1ΣC∞v
790 ZnCl Zinc monochloride 2ΣC∞v
791 CaBr Calcium monobromide   
792 BeCl- beryllium monochloride anion 1ΣC∞v
793 BeCl+ beryllium monochloride cation 1ΣC∞v
794 BF Boron monofluoride 1ΣC∞v
795 BF- Boron monofluoride anion 2ΠC∞v
796 BF+ Boron monofluoride cation 2ΣC∞v
797 AlF Aluminum monofluoride 1Σ+C∞v
798 AlF- Aluminum monofluoride anion 2ΠC∞v
799 AlF+ Aluminum monofluoride cation 2ΣC∞v
800 BCl boron monochloride 1ΣC∞v
801 BCl- boron monochloride anion 2ΠC∞v
802 BCl+ boron monochloride cation 2ΣC∞v
803 AlCl Aluminum monochloride 1ΣC∞v
804 AlCl- aluminum monochloride anion 2ΠC∞v
805 AlCl+ aluminum monochloride cation 2ΣC∞v
806 ScF Scandium monofluoride 1ΣC∞v
807 ScF Scandium monofluoride 3ΔC∞v
808 BBr Boron monobromide 1ΣC∞v
809 GaF Gallium monofluoride 1ΣC∞v
810 AlBr Aluminum monobromide   
811 GaCl Gallium monochloride 1ΣGC∞v
812 AlI Aluminum monoiodide   
813 GaBr Gallium monobromide   
814 CF Fluoromethylidyne 2ΠC∞v
815 CF- carbon monofluoride anion 3ΣC∞v
816 CF- carbon monofluoride anion 1ΣC∞v
817 CF+ carbon monofluoride cation 1ΣC∞v
818 CCl carbon monochloride 2ΠC∞v
819 CCl- carbon monochloride anion 3ΣC∞v
820 CCl+ carbon monochloride cation 1ΣC∞v
821 SiF silicon monofluoride 2ΠC∞v
822 SiF- silicon monofluoride anion 3ΣC∞v
823 SiF- silicon monofluoride anion 1ΣC∞v
824 SiF+ silicon monofluoride cation 1ΣC∞v
825 SiCl Clorosilylidyne 2ΠC∞v
826 SiCl- silicon monochloride anion 3ΣC∞v
827 SiCl+ silicon monochloride cation 1ΣC∞v
828 CBr Carbon monobromide 2ΠC∞v
829 GeF Germanium monofluoride 2ΠC∞v
830 GeF+ Germanium monofluoride cation 1ΣC∞v
831 GeCl Germanium monochloride 2ΠC∞v
832 GeCl+ Germanium monochloride cation   
833 SiBr Silicon monobromide 2ΠC∞v
834 SiBr+ Silicon monobromide cation   
835 NF nitrogen fluoride 3ΣC∞v
836 NF nitrogen fluoride 1ΣC∞v
837 NF- nitrogen monofluorine anion 2ΠC∞v
838 NF+ nitrogen monofluoirde cation 2ΠC∞v
839 NCl nitrogen monochloride 3ΣC∞v
840 NCl nitrogen monochloride 1ΣC∞v
841 NCl- nitrogen monochloride anion 2ΠC∞v
842 NCl+ nitrogen monochloride cation 2ΠC∞v
843 PF phosphorus monofluoride 3ΣC∞v
844 PF phosphorus monofluoride 1ΔC∞v
845 PF phosphorus monofluoride 1ΣC∞v
846 PF- phosphorus monofluoride anion 2ΠC∞v
847 PF+ phosphorus monofluoride cation 2ΠC∞v
848 PCl phosphorus chloride 3ΣC∞v
849 PCl phosphorus chloride 1ΣC∞v
850 PCl- phosphorus monochloride anion 2ΠC∞v
851 PCl+ phosphorus monochloride cation 2ΠC∞v
852 AsF Arsenic monofluoride 3ΣC∞v
853 AsF Arsenic monofluoride 1ΔC∞v
854 AsF Arsenic monofluoride 1ΣC∞v
855 NBr nitrogen monobromide 3Σ-C∞v
856 AsCl Arsenic monochloride 3ΣC∞v
857 PBr Phosphorus monobromide   
858 FO Oxygen monofluoride 2ΠC∞v
859 FO- flourine oxide anion 1ΣC∞v
860 FO+ fluorine monoxide cation 3ΣC∞v
861 ClO Monochlorine monoxide 2ΠC∞v
862 ClO- chlorine monoxide anion 1ΣC∞v
863 ClO+ chlorine monoxide cation 3ΣC∞v
864 ClO+ chlorine monoxide cation 1ΣC∞v
865 SF Monosulfur monofluoride 2ΠC∞v
866 SF- sulfur monofluoride anion 1ΣC∞v
867 SF+ sulfur monofluoride cation 3ΣC∞v
868 SF+ sulfur monofluoride cation 1ΣC∞v
869 SCl sulfur monochloride 2ΠC∞v
870 SCl- sulfur monochloride anion 1ΣC∞v
871 SCl+ sulfur monochloride cation 3ΣgC∞v
872 SCl+ sulfur monochloride cation 1ΣC∞v
873 BrO Bromine monoxide 2ΠC∞v
874 BrO- Bromine monoxide anion 1ΣC∞v
875 BrO+ Bromine monoxide cation   
876 SeF Selenium monofluoride 2ΠC∞v
877 SBr Sulfur monobromide radical   
878 SBr+ Sulfur monobromide cation   
879 SeCl Selenium monochloride 2ΠC∞v
880 IO Iodine monoxide   
881 SeBr Selenium monobromide   
882 BrCl Bromine monochloride 1ΣC∞v
883 F2 Fluorine diatomic 1ΣgD∞h
884 F2- flourine diatomic anion 2ΣuD∞h
885 F2+ flourine diatomic cation 2ΠgD∞h
886 ClF Chlorine monofluoride 1Σ+C∞v
887 ClF- clorine monofluoride anion 2ΣC∞v
888 ClF+ clorine monofluoride cation 2ΠC∞v
889 Cl2 Chlorine diatomic 1ΣgD∞h
890 Cl2- chlorine diatomic anion 2ΣuD∞h
891 Cl2+ chlorine diatomic cation 2ΠgD∞h
892 BrF Bromine monofluoride 1ΣC∞v
893 BrF- bromine fluoride anion 2ΣC∞v
894 BrF+ bromine fluoride cation 2ΠC∞v
895 BrCl- bromine chloride anion 2ΣC∞v
896 BrCl+ bromine chloride cation 2ΠC∞v
897 IF Iodine monofluoride 1ΣC∞v
898 Br2 Bromine diatomic 1ΣgD∞h
899 Br2- bromine diatomic anion 2ΣuD∞h
900 Br2+ bromine diatomic cation 2ΠgD∞h
901 ICl Iodine monochloride 1ΣC∞v
902 IBr Iodine monobromide 1ΣC∞v
903 I2 Iodine diatomic 1ΣgD∞h
904 I2+ Iodine diatomic cation 2ΠgD∞v
905 HCF Fluoromethylene 1A'Cs
906 HCF Fluoromethylene 3A"Cs
907 HCCl Chloromethylene 1A'Cs
908 HCCl Chloromethylene 3A"Cs
909 HCCl Chloromethylene 3ΣC∞v
910 HSiF fluorosilylene   
911 HSiCl Chlorosilylene   
912 HSiBr monobromosilylene   
913 CHBr bromomethylene 1A'Cs
914 CHBr bromomethylene 3A"Cs
915 HOF Hypofluorous acid 1A'Cs
916 DOCl Hypochlorous acid-d 1A'Cs
917 HOCl hypochlorous acid 1A'Cs
918 HOCl+ hypochlorous acid cation   
919 HOBr Hypobromous acid 1A'Cs
920 HOBr+ Hypobromous acid cation 2A"Cs
921 HOI Hypoiodous acid   
922 F2H+ Fluorine, protonated 1A'Cs
923 FHF Hydrogen difluoride 2ΠD∞h
924 FHF- Hydrogen difluoride anion 1ΣgD∞h
925 ClFH+ Chlorine fluoride, F-protonated   
926 FClH+ Chlorine fluoride, Cl-protonated   
927 Cl2H+ Chlorine, protonated 1A'Cs
928 CH2Br bromomethyl radical 2A'Cs
929 CH2Br bromomethyl radical   
930 CH2F fluoromethyl radical 2ACs
931 CH2F+ fluoromethyl cation   
932 CH2Cl+ chloromethyl cation   
933 CH2Cl chloromethyl radical 2A'Cs
934 CH2Cl chloromethyl radical 2B1C2v
935 NH2F monofluoroamine 1A'Cs
936 NH2Cl chloramine 1A'Cs
937 H2F2 Hydrogen fluoride dimer 1AgCs
938 CH3F+ methyl fluoride cation   
939 CD3F methylfluoride-d3 1A1C3v
940 CH3F Methyl fluoride 1A1C3v
941 CD3Cl methyl chloride d3 1A1C3v
942 CH3Cl Methyl chloride 1A1C3v
943 CH3Cl+ Methyl chloride cation   
944 SiH3F monofluorosilane 1A1C3v
945 SiH3Cl chlorosilane 1A1C1
946 CH3Br methyl bromide 1A1C3v
947 GeH3F monofluorogermane   
948 GeH3Cl monochlorogermane   
949 SiH3Br bromosilane 1A1C3v
950 CH3I methyl iodide 1A1C3v
951 SiH3I Silyl Iodide   
952 NH3Cl+ protonated monochloroammonia   
953 CH3ClH+ methyl chloride, protonated   
954 NH4Cl Ammonium chloride   
955 LiNe+ Lithium Neon cation   
956 Ne2 Neon diatomic 1ΣgD∞h
957 Ne2+ Neon diatomic cation 2ΣuD∞h
958 Ar2 Argon diatomic 1SgD∞h
959 Li3 Lithium trimer 2B2C2v
960 Li3+ Lithium trimer cation 1A1'D3h
961 C3 carbon trimer 1ΣgD∞h
962 C3 carbon trimer 1A1C2v
963 C3+ carbon trimer cation 2ΣuD∞h
964 C3+ carbon trimer cation 2B2C2v
965 SiC2 Silicon dicarbide   
966 C3H3 Propargyl radical 2B1Cs
967 C3H3- Propargyl anion 1A'Cs
968 C3H3- Propargyl anion 1A1C2v
969 C3H3+ cyclopropenyl cation 1A1D3h
970 C3H3+ Propargyl cation 1A1C2v
971 C3H4 cyclopropene 1A1C2v
972 CH2CCH2 allene 1A1D2d
973 CH3CCH propyne 1A'C3v
974 C3H5 Allyl radical 2A2C2v
975 C3H5 Allyl radical 2A"Cs
976 C3H5+ Allyl cation 1A1C2v
977 CH3CHCH 1-propenyl radical 2A'Cs
978 Zn(CH3)2 dimethyl zinc 1A1'D3h
979 Zn(CH3)2 dimethyl zinc 1A1GD3d
980 Zn(CH3)2 dimethyl zinc 1A1C2v
981 C3H6 Cyclopropane 1A1'D3h
982 CH2CHCH3 Propene 1A'Cs
983 C3H7 n-Propyl radical 2A"C1
984 C3H7+ cyclopropane, protonated   
985 CH3CHCH3 Isopropyl radical 2AC2
986 CH3CHCH3+ Isopropyl cation 1AC2
987 C3H8 Propane 1A1C2v
988 SiH2(CH3)2 dimethylsilane 1A1C2v
989 Si3H8 trisilane   
990 LiCN lithium cyanide 1ΣC*V LiCN
991 LiCN lithium cyanide 1A'Cs
992 LiCN lithium cyanide 1ΣC*V LiNC
993 NaCN Sodium Cyanide 1ΣC∞v
994 NaCN Sodium Cyanide 1ACs
995 NaCN Sodium Cyanide 1ΣC∞v
996 KCN Potassium cyanide 1ΣC∞v
997 KCN Potassium cyanide 1ΣC∞v
998 KCN Potassium cyanide 1A'Cs
999 CuCN Copper cyanide 1ΣC∞v
1000 CuCN Copper cyanide 3ΠCs
1001 ZnCN Zinc monocyanide 2ΣC∞v
1002 ZnNC Zinc isocyanide 2ΣC∞v
1003 AlCN Aluminum monocyanide   
1004 AlNC Aluminum isocyanide   
1005 CN2 3H-Diazirin-3-ylidene 1A1C2v
1006 CNN Diazocarbene   
1007 NCN Cyanoimidogen 3ΣgD∞h
1008 NCN Cyanoimidogen 1ΣgD∞h
1009 N3 azide radical 2ΠgD∞h
1010 N3- azide anion 1ΣGD∞h
1011 N3+ azide cation 3ΣC∞v
1012 HCCN cyanomethylene 3A"Cs
1013 HCCN cyanomethylene 3ΣC∞v
1014 HN3 hydrogen azide 1A'Cs
1015 HN3+ Hydrazoic acid cation   
1016 HNCNH diiminomethane 1AC2
1017 CH2N2 diazirine 1A1C2v
1018 CH2NN diazomethane 1A1C2v
1019 NH2CN cyanamide 1A'Cs
1020 NH2CN cyanamide 1A1C2v
1021 HNNNH+ 1,2-Triazadienium   
1022 NH2NN+ hydrazoic acid, protonated   
1023 CH3CN Acetonitrile 1A1C3v
1024 CH3CN- acetonitrile anion 2EC3v
1025 CH3CN- acetonitrile anion 2A'Cs
1026 CH3CN+ Acetonitrile cation 2EC3v
1027 CH3CN+ Acetonitrile cation 2A"Cs
1028 CH3NC methyl isocyanide 1A1C3v
1029 CHNCH2 2H-Azirine   
1030 CHNHCH 1H-Azirine   
1031 H2CCNH Ethenimine   
1032 H2CNCH methyleneaminomethylene   
1033 HCCNH2 Ethynamine   
1034 HCNCH2+ 2H-Azirine cation   
1035 NH2CNH+ cyanamide, cn protonated   
1036 NH3CN+ cyanamide, amine protonated   
1037 CH2CHNH vinylazine 2A"CS cis
1038 CH2CHNH vinylazine 2A"CS trans
1039 CH3CHN methylmethaniminyl radical 2A'Cs
1040 NHCHNH2 aminomethanimine 1AC1
1041 C2H5N Aziridine 1A'C1
1042 CH2CHNH2 aminoethene 1AC1
1043 CH2NCH3 N-methylmethanimine 1A'Cs
1044 CH3CHNH ethanimine 1A'CS NH up
1045 CH3CHNH ethanimine 1A'CS NH down
1046 C2H6N+ aziridine, protonated 1A1C2v
1047 NH2CH2NH2 diaminomethane 1A1C2v
1048 NH2CH2NH2 diaminomethane 1AC2
1049 CH3CH2NH2 Ethylamine 1A'Cs
1050 CH3CH2NH2 Ethylamine   
1051 CH3NHCH3 Dimethylamine 1A'Cs
1052 CH3PHCH3 dimethylphosphine 1A'Cs
1053 Li2O dilithium oxide 1ΣgD∞h
1054 Li2O+ dilithium oxide cation 2ΠD∞h
1055 Li2S dilithium sulfide 1ΣGD∞h
1056 Li2S dilithium sulfide 1A1C2v
1057 Na2O disodium monoxide 1ΣgLinear
1058 Na2O disodium monoxide 1A1C2v
1059 Na2S Sodium sulfide   
1060 Na2S Sodium sulfide   
1061 LiO2 Lithium dioxide   
1062 NaO2 Sodium superoxide   
1063 CCO Dicarbon monoxide 3ΣC∞v
1064 CCO Dicarbon monoxide 1ΠC∞v
1065 CNO- fulminate 1ΣC∞v
1066 NCO isocyanato radical 2ΠC∞v
1067 NCO- cyanate 1ΣC∞v
1068 SCN thiocyanato radical 2ΠC∞v
1069 SCN- thiocyanide anion 1ΣC∞v
1070 BO2 Boron dioxide 2A'D∞h
1071 BO2- Boron dioxide anion 1ΣgD∞h
1072 BO2+ Boron dioxide cation 3ΣgD∞h
1073 BO2+ Boron dioxide cation 1ΠgD∞h
1074 N2O Nitrous oxide 1ΣC∞v
1075 N2O- Nitrous oxide anion 2A'Cs
1076 N2O+ Nitrous oxide cation 2ΠC∞v
1077 NNS Nitrogen sulfide 1ΣC∞v
1078 PPO Phosphorus oxide phosphide 1ΣC∞v
1079 CO2 Carbon dioxide 1ΣgD∞h
1080 CO2- Carbon dioxide anion 2A1C2v
1081 CO2- Carbon dioxide anion 2ΠuD∞h
1082 CO2+ Carbon dioxide cation 2ΠgD∞h
1083 CO2+ Carbon dioxide cation 2ΠC∞v
1084 OCS Carbonyl sulfide 1ΣC∞v
1085 OCS+ Carbonyl sulfide cation 2ΠC∞v
1086 SiO2 silicon dioxide 1ΣgD∞h
1087 CS2 Carbon disulfide 1ΣgD∞h
1088 CS2- Carbon disulfide anion 2A1C2v
1089 CS2+ Carbon disulfide cation 2ΠD∞h
1090 TiO2 Titanium dioxide 1A1C2v
1091 SiS2 Silicon disulfide 1ΣGD∞h
1092 GeO2 Germanium dioxide 1ΣgD∞h
1093 OCSe Carbonyl selenide 1ΣC∞v
1094 SCSe Carbon sulfide selenide   
1095 GeS2 Germanium disulfide 1ΣGD∞h
1096 CSe2 Carbon diselenide 1A1D∞h
1097 SCTe Carbon sulfide Telluride   
1098 NO2 Nitrogen dioxide 2A1C2v
1099 NO2- Nitrogen dioxide anion 1A1C2v
1100 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1101 NSO sulfinyl amidogen   
1102 PO2 Phosphorus dioxide 2A1C2v
1103 PO2- Phosphorus dioxide anion 1A1C2v
1104 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1105 SNO Nitrogen oxide sulfide   
1106 AsO2 Aresenic dioxide 2A1C2v
1107 O3 Ozone 1A1Cs
1108 O3- Ozone anion 2B1C2v
1109 O3- Ozone anion  Cs
1110 O3+ Ozone cation 2A1C2v
1111 SO2 Sulfur dioxide 1A1C2v
1112 SO2- Sulfur dioxide anion 2B1C2v
1113 SO2+ Sulfur dioxide cation 2A1C2v
1114 SSO Disulfur monoxide 1A'Cs
1115 S3 Sulfur trimer 1A1C2v
1116 S3 Sulfur trimer   
1117 S3- Sulfur trimer anion 2B1C2v
1118 S3+ Sulfur trimer cation 2B2C2v
1119 SeO2 Selenium dioxide 1A1C2v
1120 TeO2 Tellurium Dioxide   
1121 HCCO ketenyl radical 2ΠC∞v
1122 HCCO ketenyl radical 2A"Cs
1123 HCNO fulminic acid 1ΣC∞v
1124 HCNO fulminic acid 1A'Cs
1125 HNCO Isocyanic acid 1A'Cs
1126 HOCN cyanic acid 1A'Cs
1127 HNCS Isothiocyanic acid   
1128 HNCS Isothiocyanic acid   
1129 HSCN thiocyanic acid 1A'Cs
1130 HCO2- formate anion 1A1C2v
1131 HCOO formate neutral radical 2A'Cs
1132 HOCO Hydrocarboxyl radical 1A'cis
1133 HOCO Hydrocarboxyl radical 1A'trans
1134 HOCO+ Hydrocarboxyl cation 1A'Cs
1135 HNO2 Nitrous acid 1A'Cs
1136 HNO2+ nitrous acid cation 2A'Cs
1137 O3H+ protonated ozone 1A'Cs
1138 O3H+ protonated ozone   
1139 SO2H+ protonated sulfur dioxide 1A'Cs
1140 C2H2O Oxirene 1A1C2v
1141 CH2CO Ketene 1A1C2v
1142 CH2CO+ Ketene cation 2B1C2v
1143 HCCOH ethynol 1A'Cs
1144 CH2CS Thioketene   
1145 Be(OH)2 Beryllium hydroxide   
1146 Be(OH)2 Beryllium hydroxide   
1147 Be(OH)2 Beryllium hydroxide   
1148 Mg(OH)2 Magnesium dihydroxide 1AgC2h
1149 Mg(OH)2 Magnesium dihydroxide 1AC2
1150 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1151 NH2NO Nitrosamide 1AC1
1152 CH2O2 Dioxirane 1A1C2v
1153 H2COO Dioxymethyl radical 2A'Cs
1154 H2COO+ dioxymethyl cation 2A'Cs
1155 HCOOH Formic acid 1A'Cs
1156 HCOOH Formic acid   
1157 H2O3 Hydrogen trioxide 1AC2
1158 HSSSH trisulfane 1AC2
1159 HSSSH trisulfane 1A'Cs
1160 NaOCH3 Sodium methoxide 1A1C3v
1161 BH3CO Borane carbonyl 1A1C3v
1162 CH2CHO Vinyloxy radical 2A"Cs
1163 CH2COH+ ketene, protonated   
1164 CH3CO Acetyl radical 2A'Cs
1165 CH3CO- Acetyl anion 1A'Cs
1166 CH3CO+ acetyl cation 1A1C3v
1167 CHONH2 formamide 1A'Planar
1168 CHONH2 formamide 1ANon-Planar
1169 HOCHNH hydroxymethylimine 1A'CS H all up
1170 HOCHNH hydroxymethylimine 1A'CS OH down
1171 HOCHNH hydroxymethylimine 1A'CS CH up
1172 CHSNH2 thioformamide   
1173 NHCHSH Methanimidothioic acid   
1174 CH2OOH CH2OOH radical 2AC1
1175 CH3OO methylperoxy radical 2A"Cs
1176 CH3OO- methylperoxy anion 1A'Cs
1177 CH3OO- methylperoxy anion 1A'Cs
1178 CH3OO+ methylperoxy cation 1A'Cs
1179 CH3OO+ methylperoxy cation 1A'CS eclipsed
1180 C2H4O Ethylene oxide 1A1C2v
1181 C2H4O+ ethylene oxide cation   
1182 CH2CHOH ethenol 1A'Cs
1183 CH3CHO Acetaldehyde 1A'Cs
1184 CH3CHO+ acetaldehyde cation   
1185 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1186 C2H4S Thiirane 1A1C2v
1187 CH2CHSH Ethenethiol   
1188 CH3CHS Thioacetaldehyde 1A'C1
1189 H2CONH2+ protonated formamide 1A'Cs
1190 NH2CHOH+ Formamide, O-protonated   
1191 CH2(OH)2 methanediol 1AC2
1192 CH3OOH Methyl peroxide 1AC1
1193 CH3SSH Hydrogen methyl disulfide   
1194 HSCH2SH Methanedithiol   
1195 H2OH2CO water formaldehyde dimer 1AC1
1196 C2H4OH+ ethylene oxide, protonated 1A'Cs
1197 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1198 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1199 CH3CH2O Ethoxy radical 2A'Cs
1200 CH3OCH2 methoxymethyl radical 2AC1
1201 NH2CH2OH aminomethanol   
1202 CH3CH2OH Ethanol 1A'Cs
1203 CH3OCH3 Dimethyl ether 1A1C2v
1204 CH3CH2SH ethanethiol 1A'Cs
1205 CH3CH2SH ethanethiol 1AC1
1206 CH3SCH3 Dimethyl sulfide 1A1C2v
1207 CH3SCH3+ dimethyl sulfide cation   
1208 CH3SeCH3 dimethylselenide 1A1C2v
1209 CH3OHH2O methanol water dimer 1A'C1
1210 H2OCH3OH water methanol dimer 1AC1
1211 CuF2 Copper difluoride 2ΠgD∞h
1212 ZnF2 Zinc difluoride 1ΣGD∞h
1213 ZnF2 Zinc difluoride 1A1C2v
1214 CNF iso cyanogen fluoride 1ΣC∞v
1215 FCN Cyanogen fluoride 1ΣC∞v
1216 ClCN chlorocyanogen 1ΣC∞v
1217 BrCN Cyanogen bromide 1ΣC∞v
1218 ICN Cyanogen iodide 1ΣC∞v
1219 FBO Boron monofluoride monoxide   
1220 BeF2 Beryllium fluoride 1ΣgD∞h
1221 MgF2 Magnesium fluoride 1ΣgD∞h
1222 BeCl2 Beryllium chloride 1ΣgD∞h
1223 MgCl2 Magnesium dichloride 1ΣgC2v
1224 CaCl2 Calcium Chloride 1ΣgD∞h
1225 ZnCl2 Zinc dichloride 1ΣGD∞h
1226 ZnCl2 Zinc dichloride 1A1C2v
1227 BeBr2 Beryllium bromide   
1228 CaBr2 Calcium dibromide   
1229 CaF2 Calcium difluoride 1ΣgC2v
1230 FCO Carbonyl fluoride 2A'Cs
1231 FCO+ Carbonyl fluoride cation 1ΣC∞v
1232 ClCO carbonyl monochloride 2A'Cs
1233 ClCO carbonyl monochloride 2ΣC∞v
1234 BF2 Boron difluoride radical 2A1C2v
1235 FNO Nitrosyl fluoride 1A'Cs
1236 ClNO Nitrosyl chloride 1A'Cs
1237 FNS Thionitrosyl fluoride 1A'Cs
1238 FSN Thiazyl fluoride 1A'Cs
1239 OPCl Phosphorus oxychloride   
1240 BrNO Nitrosyl bromide 1A'Cs
1241 INO Nitrosyl iodide 1A'Cs
1242 CF2 Difluoromethylene 1A1D∞h
1243 CF2 Difluoromethylene 3B1C2v
1244 CF2- Difluoromethylene anion 2B1C2v
1245 CF2+ Difluoromethylene cation 2A1C2v
1246 CFCl chlorofluoromethylene 1A'Cs
1247 SiF2 Silicon difluoride 1A1C2v
1248 SiF2 Silicon difluoride 3B1C2v
1249 CCl2 dichloromethylene 1A1C2v
1250 CCl2- dichloromethylene anion 2B1C2v
1251 CCl2+ dichloromethylene cation 2A1C2v
1252 SiCl2 Dichlorosilylene 1A1C2v
1253 GeF2 Germanium difluoride 1A1C2v
1254 GeCl2 Germanium dichloride 1A1C2v
1255 CBr2 dibromomethylene 1A1C2v
1256 CBr2 dibromomethylene 3B1C2v
1257 FOO Dioxygen monofluoride radical 2A"Cs
1258 FOO+ Fluorine dioxide cation   
1259 ClOO chloroperoxy radical 2A"Cs
1260 ClOO+ chloroperoxy cation 1A'Cs
1261 OClO Chlorine dioxide 2B1D∞h
1262 OClO- Chlorine dioxide anion 1A'Cs
1263 OClO+ Chlorine dioxide cation 1A1C2v
1264 ClSO Sulfur chloride oxide 2A"Cs
1265 ClS2 Sulfur chloride 2A"Cs
1266 BrOO Bromine dioxide   
1267 OBrO Bromine dioxide radical 2B1C2v
1268 NF2 Difluoroamino radical 2B1C2v
1269 NF2+ Difluoroamino cation 1A1C2v
1270 PF2 Phosphorus difluoride   
1271 PF2+ Phosphorus difluoride cation   
1272 FClO chlorosyl fluoride 1A'Cs
1273 F2O Difluorine monoxide 1A1C2v
1274 ClOF Chlorine hypofluorite 1A'Cs
1275 SF2 sulfur difluoride 1A1C2v
1276 SF2- sulfur difluoride anion 2A'Cs
1277 SF2- sulfur difluoride anion 2ΠD∞h
1278 SF2+ sulfur difluoride cation 2B1C2v
1279 Cl2O Dichlorine monoxide 1A1C2v
1280 SCl2 Sulfur dichloride 1A1C2v
1281 SeF2 Selenium difluoride   
1282 BrOCl Bromine hypochlorite 1A'Cs
1283 SeCl2 Selenium Dichloride   
1284 SBr2 Sulfur dibromide   
1285 SeBr2 Selenium dibromide   
1286 BrOBr Bromine oxide 1A1C2v
1287 F3- trifluoride anion 1ΣgD∞h
1288 F3- trifluoride anion 1ΣC∞v
1289 Cl3- trichloride anion 1ΣgD∞h
1290 Br3- tribromide anion   
1291 I3- triiodide   
1292 SFCl Sulfur chloride fluoride   
1293 HCCF Fluoroacetylene 1ΣC∞v
1294 HCCF+ fluoroacetylene cation 2ΠC∞v
1295 HCCCl Chloroacetylene 1ΣC∞v
1296 HCCBr bromoacetylene 1ΣC∞v
1297 HFCO formyl fluoride 1A'Cs
1298 COHCl Formyl chloride 1A'Cs
1299 COHBr Formyl bromide 1A'Cs
1300 BHF2 Difluoroborane 1A1C2v
1301 BHCl2 Borane, dichloro- 1A1C2v
1302 CHF2 difluoromethyl radical 2ACs
1303 CHF2+ difluoromethyl cation   
1304 CHFCl Chlorofluoromethyl radical   
1305 CHFCl+ Chlorofluoromethyl cation   
1306 CHCl2+ dichloromethyl cation   
1307 CHBr2 dibromomethyl radical   
1308 HOClO Chlorous acid 1AC1
1309 HOClO Chlorous acid 1A'Cs
1310 NHF2 difluoramine   
1311 NHCl2 dichloroamine   
1312 CH2F2 Methane, difluoro- 1A1C2v
1313 CH2FCl fluorochloromethane 1A'Cs
1314 SiH2F2 difluorosilane   
1315 CH2Cl2 Methylene chloride 1A1C2v
1316 CH2BrF Methane, bromofluoro- 1A'Cs
1317 CH2BrCl Methane, bromochloro- 1A'Cs
1318 CH2FI fluoroiodomethane   
1319 CH2Br2 dibromomethane 1A1C2v
1320 CH2ClI chloroiodomethane   
1321 CH2I2 Diiodomethane   
1322 SiH2Cl2 dichlorosilane 1A1C2v
1323 CH3MgBr Methyl Magnesium Bromide   
1324 CH2CHF Ethene, fluoro- 1A'Cs
1325 CH2CHF+ fluoroethene cation 2A"Cs
1326 C2H3Cl Ethene, chloro- 1A'Cs
1327 C2H3Br vinyl bromide 1A'Cs
1328 C2H3I Vinyl iodide   
1329 CH2FOH fluoromethanol   
1330 CH3OCl methyl hypochlorite 1A'Cs
1331 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1332 CHClCH3 1-chloroethyl radical 2AC1
1333 C2H5F fluoroethane 1A'Cs
1334 CH3CH2Cl Ethyl chloride 1A'Cs
1335 C2H5Br Ethyl bromide 1A'Cs
1336 C2H5I Ethyl iodide   
1337 KrF2 Krypton difluoride 1ΣGD∞h
1338 XeF2 Xenon difluoride   
1339 C4 Carbon tetramer 3ΣgD∞h
1340 C4 Carbon tetramer   
1341 C4+ Carbon tetramer cation 2ΠgD∞h
1342 C4H2 Diacetylene 1ΣgD∞h
1343 C4H2+ diacetlyene cation 2ΠgD∞h
1344 C2H3CCH 1-Buten-3-yne 1A'C1
1345 C4H4 cyclobutadiene 1AgD2h
1346 C4H4 cyclobutadiene 1A1gD4h
1347 C4H4 Tetrahedrane   
1348 H2CCCCH2 Butatriene 1AgD2h
1349 C4H6 1-Methylcyclopropene 1AC1
1350 C4H6 Cyclobutene 1A1C2v
1351 C4H6 Methylenecyclopropane 1A1C2v
1352 CH2CCHCH3 1,2-Butadiene 1A'C1
1353 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1354 CH2CHCHCH2 1,3-Butadiene 1AC2
1355 CH3CCCH3 2-Butyne 1A1'D3h
1356 CHCCH2CH3 1-Butyne 1A'Cs
1357 CH3CHCHCH2 methylallyl radical 2A"Cs
1358 C4H8 methylcyclopropane 1A'Cs
1359 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1360 CH2CHCH2CH3 1-Butene 1AC1
1361 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1362 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1363 Al(CH3)3 trimethyl aluminum 1A'C3h
1364 C(CH3)3 Tert-butyl radical 2A"C3v
1365 CH2CH(CH3)2 Isobutyl radical 2A'C1
1366 CH3CHCH2CH3 2-Butyl radical 1AC1
1367 CH3CH(CH3)CH3 Isobutane 1A1C3v
1368 CH3CH2CH2CH3 Butane 1AgAnti
1369 CH3CH2CH2CH3 Butane 1AGauche
1370 SiH(CH3)3 trimethylsilane 1A1C3v
1371 Li3N trilithium nitride 1A'D3h
1372 Li3N trilithium nitride 1A1C3v
1373 C2N2 Cyanogen 1ΣgD∞h
1374 C2N2+ Cyanogen cation 2ΠgD∞h
1375 P4 Phosphorus tetramer 1A1Td
1376 As4 Arsenic tetramer 1A1Td
1377 HCCCN Cyanoacetylene 1ΣC∞v
1378 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1379 H2CNCN cyanamide, methylene   
1380 HNCCNH Ethenediimine   
1381 C3H3N acrylonitrile 1A'Cs
1382 C3H3N+ acrylonitrile cation 2A"Cs
1383 NH2CCNH2 Diaminoacetylene 1AC2
1384 NH2CCNH2 Diaminoacetylene 1A1D2d
1385 NH2CH2CN Aminoacetonitrile 1A'Cs
1386 C2H5CN ethyl cyanide 1A'Cs
1387 CH5N3 Guanidine 1AC1
1388 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1389 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1390 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1AC2
1391 H2NCHCHNH2 diaminoethylene   
1392 CH6N3+ guanidinium 1A1'D3h
1393 CH6N3+ guanidinium 1A1D3
1394 C3H7N Cyclopropylamine 1A'C1
1395 CH7N3 triaminomethane   
1396 C4H8 cyclobutane 1A1D2d
1397 C2H8N2 Ethylenediamine 1AgC2h
1398 CH3NHNHCH3 dimethyl hydrazine 1AC2
1399 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1400 N(CH3)3 Trimethylamine 1A1C3v
1401 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1402 N(SiH3)3 trisilylamine   
1403 As(CH3)3 trimethyl arsine 1A1C3v
1404 (CH3)3NH+ protonated trimethyl amine   
1405 C3H7NH3+ n-propylamine, protonated 1A'Cs
1406 K2O2 dipotassium dioxide   
1407 C3O Tricarbon monoxide 1ΣC∞v
1408 B2O2 Diboron dioxide 1ΣgD∞h
1409 ONNO NO dimer 1Agtrans C2H
1410 ONNO NO dimer 1A1cis C2V
1411 S2N2 Disulfur dinitride 1AGD2h
1412 CO3 Carbon trioxide 1A1C2v
1413 CO3-- carbonate 1A1'D3h
1414 CS3-- Carbonotrithioate   
1415 NO3 Nitrogen trioxide 2A1'all bonds equal
1416 NO3 Nitrogen trioxide 2B2one short, two long
1417 NO3 Nitrogen trioxide 2B2one long, two short
1418 NO3- nitrate anion 1A1'D3h
1419 NO3+ nitrogen trioxide cation 1A1C2v
1420 NO3+ nitrogen trioxide cation 1A1'D3h
1421 SO3 Sulfur trioxide 1A1'D3h
1422 SO3- Sulfur trioxide anion 2A1pyramidal
1423 SO3- Sulfur trioxide anion 2A2"planar
1424 SO3-- Sulfate dianion   
1425 SO3+ Sulfur trioxide cation 2A2'D3h
1426 SeO3 selenium trioxide 1A1'D3h
1427 SeO3 selenium trioxide 1A1C2v
1428 S4 Sulfur tetramer   
1429 S4 Sulfur tetramer   
1430 S4 Sulfur tetramer   
1431 TeO3 Tellurium trioxide   
1432 HCO3- bicarbonate anion 1A'Cs
1433 HNO3 Nitric acid 1A'Cs
1434 HSO3 Hydroxysulfonyl radical 2AC1
1435 C3H2O Propadienal   
1436 C3H2O Propadienal   
1437 C2H2O2 Ethanedial 1AgC2h
1438 C2H2O2+ Ethanedial cation 2AGC2h
1439 H2CO3 Carbonic acid 1A1C2v
1440 H2NO3+ Nitric Acid, Protonated 1A1C2v
1441 H2SO3 Sulfurous acid 1A'Cs
1442 H2SO3 Sulfurous acid 1A'Cs
1443 C2H3NO Nitrosoethylene   
1444 CH3NCO methylisocyante   
1445 HOCH2CN cyanomethanol   
1446 CH3COO- acetate anion 1A'eclipsed
1447 CH3COO- acetate anion  offset. at
1448 CH3NO2 Methane, nitro- 1A'Cs
1449 CH3ONO Methyl nitrite 1A'C1
1450 NH2COOH Carbamic acid 1A'Cs
1451 NH2COOH Carbamic acid 1AC1
1452 H3BO3 Boric acid 1A'C3h
1453 H3AlO3 Aluminum hydroxide   
1454 H3CO3+ carbonic acid, protonated 1A'C3h
1455 C3H4O 2-Propyn-1-ol 1A'Cs
1456 C3H4O allenol 1A'Cs
1457 C3H4O Cyclopropanone 1A1C2v
1458 C3H4O Methylketene 1A'Cs
1459 CH2CHCHO Acrolein 1A'Cs
1460 CH2CHCHO Acrolein   
1461 NH2CONH2 Urea 1AC2
1462 NH2CONH2 Urea 1A'Cs
1463 NH2CONH2+ Urea cation 2A2C2
1464 NH2CSNH2 Thiourea 1AC2
1465 C2H4O2 1,3-dioxetane 1AgD2h
1466 C2H4O2 1,3-dioxetane  C2v
1467 CH3COOH Acetic acid 1A'Cs
1468 CH3OCHO methyl formate 1A'Cs
1469 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1470 H2OHCOOH Water formic acid dimer 1 1AC1
1471 H2OHCOOH Water formic acid dimer 2 1AC1
1472 HCOOHH2O Formic acid water dimer 1AC1
1473 HOCH2OOH hydroxy methyl peroxide 1AC1
1474 CH2C(OH)NH2 1-amino vinyl alchohol   
1475 CH3C(OH)=NH Ethaninidic acid   
1476 CH3CHNOH Acetaldoxime 1A'CS trans
1477 CH3CONH2 Acetamide 1A'C1
1478 CH3CSNH2 Ethanethioamide   
1479 C2H5OO ethylperoxy radical 2A'Cs
1480 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1481 C3H5OH Cyclopropanol 1AC1
1482 C3H6O 2-Propen-1-ol 1AC1
1483 C3H6O 2-Propen-1-ol 1A'Cs
1484 C3H6O Acetone enol 1A'Cs
1485 C3H6O Oxetane 1A1C2v
1486 C3H6O Propylene oxide 1AC1
1487 CH3CH2CHO Propanal 1A'Cs
1488 CH3COCH3 Acetone 1A1C2v
1489 CH3COCH3 Acetone 1AC2
1490 CH3COCH3 Acetone 3A"Cs
1491 CH3COCH3- acetone anion 2A'Cs
1492 C3H6S Thietane 1A'Cs
1493 C3H6S Thiirane, methyl- 1AC1
1494 CH3CSCH3 Thioacetone 1A1C2v
1495 C2H6O2 1,2-Ethanediol 1AgC2h
1496 CH3OOCH3 dimethylperoxide 1AgC2h
1497 CH3OOCH3 dimethylperoxide 1AC2
1498 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1499 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1500 CH3SSCH3 Disulfide, dimethyl 1AC2
1501 HOCH2CH2NH2 monoethanolamine 1A'Cs
1502 HOCH2CH2NH2 monoethanolamine 1AC1 OH out
1503 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1504 C3H7OH 1-Propanol 1A'Cs
1505 C3H7OH 1-Propanol   
1506 CH3CHOHCH3 Isopropyl alcohol 1AC1
1507 CH3OC2H5 Ethane, methoxy- 1A'Cs
1508 C3H7SH 1-Propanethiol 1A'Cs
1509 CH3CHSHCH3 2-Propanethiol 1A'Cs
1510 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1511 H2OCH3OCH3 water dimethylether dimer 1AC1
1512 Li2F2 Lithium fluoride dimer   
1513 Na2Cl2 Disodium dichloride 1AgC2h
1514 C2F2 difluoroacetylene 1ΣgD∞h
1515 C2Cl2 dichloroacetylene 1ΣgC2h
1516 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1517 FNO2 Nitryl fluoride 1A1C2v
1518 FONO Nitrosyl hypofluorite 1A'CS cis
1519 ClNO2 Nitryl chloride 1A1C2v
1520 BrONO Bromine nitrite 1A'CS trans
1521 BrONO Bromine nitrite 1A'CS cis
1522 N2F2 (Z)-Difluorodiazene 1A1C2v
1523 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1524 CF2O Carbonic difluoride 1A1C2v
1525 CF2O+ Carbonic difluoride cation   
1526 COFCl Carbonic chloride fluoride 1A'Cs
1527 CCl2O Phosgene 1A1C2v
1528 Cl2CS Thiophosgene 1A1C2v
1529 COBr2 Carbonic dibromide 1A1C2v
1530 BF3 Borane, trifluoro- 1A'D3h
1531 BF3- Borane, trifluoro- anion 2A1D3h
1532 BF3- Borane, trifluoro- anion 2A1C3v
1533 BF3+ boron trifluoride cation 2A2'D3h
1534 BF3+ boron trifluoride cation 2B2C2v
1535 BF3+ boron trifluoride cation   
1536 AlF3 Aluminum trifluoride 1A1'D3h
1537 BClF2 Chlorodifluoroborane   
1538 AlF2Cl Aluminum chloride difluoride 1A1C2v
1539 ScF3 Scandium trifluoride 1A1'D3h
1540 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1541 BCl3 Borane, trichloro- 1A1'D3h
1542 BCl3+ Boron Trichloride cation   
1543 GaF3 Gallium trifluoride 1A1'D3h
1544 AlCl3 Aluminum trichloride 1A1'D3h
1545 GaCl3 Gallium trichloride 1A1'D3h
1546 BBr3 Boron tribromide 1A1'D3h
1547 ClO3- chlorate anion 1A1C3v
1548 CF3 Trifluoromethyl radical 2A1C3v
1549 CF3- Trifluoromethyl anion 1A1C3v
1550 CF3+ Trifluoromethyl cation 1A1'D3h
1551 CF2Cl difluorochloromethyl radical   
1552 CFCl2 dichlorofluoromethyl radical   
1553 CCl3 Trichloromethyl radical 2A1C3
1554 CCl3- Trichloromethyl anion 1A1C3v
1555 CCl3+ Trichloromethyl cation 1A1'D3h
1556 SiCl3 trichlorosilyl radical 2A1C3v
1557 SiCl3+ trichlorosilyl cation 1A1'D3h
1558 CBr3 tribromomethyl radical   
1559 FOOF Perfluoroperoxide 1AC2
1560 ClO2F Chloryl fluoride 1A'Cs
1561 F2SO Thionyl Fluoride 1A'Cs
1562 ClOOCl Dichlorine dioxide 1AC2
1563 FSSF Difluorodisulfane 1AC2
1564 S2F2 Thio-thionyl fluoride 1A'Cs
1565 SOCl2 thionyl chloride 1A'Cs
1566 SSCl2 Thiothionyl chloride   
1567 SeOCl2 selenium oxychloride 1A'Cs
1568 NF3 Nitrogen trifluoride 1A1C3v
1569 NF3- Nitrogen trifluoride anion 2A1C3v
1570 NF3- Nitrogen trifluoride anion 2ACs
1571 NF3+ Nitrogen trifluoride cation 2A1C3v
1572 PF3 Phosphorus trifluoride 1A1C3v
1573 NCl3 nitrogen trichloride 1A1C3v
1574 AsF3 Arsenic trifluoride 1A1C3v
1575 PCl3 Phosphorus trichloride 1A1C3v
1576 SbF3 Antimony Trifluoride   
1577 SbCl3 Antimony Trichloride   
1578 NBr3 Nitrogen Tribromide 1A1C3v
1579 PBr3 Phosphorus tribromide 1A1C3v
1580 NI3 Nitrogen triiodide   
1581 PI3 Phosphorus triiodide   
1582 ClSSCl Disulfur dichloride 1AC2
1583 SF3 Sulfur trifluoride 2A'Cs
1584 SF3 Sulfur trifluoride 2B1C2v
1585 ClF3 Chlorine trifluoride 1A1'D3h
1586 ClF3 Chlorine trifluoride 1A1C2v
1587 BrF3 Bromine trifluoride 1A1C2v
1588 IF3 iodone trifluoride   
1589 HClO3 Chloric Acid 1A'Cs
1590 HClO3 Chloric Acid 1AC1
1591 CHF3 Methane, trifluoro- 1A1C3v
1592 CHF2Cl difluorochloromethane 1A'Cs
1593 SiHF3 trifluorosilane   
1594 CHFCl2 fluorodichloromethane 1A'Cs
1595 CDCl3 trichloromethane-d 1A1C3v
1596 CHCl3 Chloroform 1A1C3v
1597 CHBrF2 Methane, bromodifluoro- 1A'Cs
1598 SiHCl3 Trichlorosilane 1A1C3v
1599 CHFClBr fluorochlorobromomethane 1AC1
1600 CHBrCl2 Methane, bromodichloro- 1A'Cs
1601 CHF2I difluoroiodomethane   
1602 CHBr2F dibromofluoromethane   
1603 CHFClI fluorochloroiodomethane   
1604 CHClBr2 Methane, dibromochloro- 1A'Cs
1605 CHBr3 bromoform 1A1C3v
1606 NF3H+ protonated nitrogen trifluoride 1A1C3v
1607 AsF3H+ Arsenic trifluoride, protonated   
1608 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1609 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1610 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1611 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1612 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1613 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1614 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1615 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1616 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1617 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1618 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1619 CH3COF Acetyl fluoride 1A'NULL
1620 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1621 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1622 CH3COCl Acetyl Chloride 1A'Cs
1623 C2H4F2 1,2-difluoroethane 1AgC2H anti
1624 C2H4F2 1,2-difluoroethane 1AC2 gauche
1625 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1626 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1627 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1628 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1629 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1630 CH2BrCH2Cl 1-bromo-2-chloroethane   
1631 CH2BrCH2Cl 1-bromo-2-chloroethane   
1632 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1633 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1634 CH2CHCH2F Allyl Fluoride   
1635 CH2CHCH2F Allyl Fluoride   
1636 CH3CHCHF trans-1-Fluoro-1-propene   
1637 C3H5Cl 1-Propene, 3-chloro- 1AC1
1638 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1639 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1640 CH2FCH2OH 2-fluoroethanol   
1641 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1642 CH2FCH2CH3 1-Fluoropropane   
1643 CH3CHFCH3 2-Fluoropropane 1A'Cs
1644 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1645 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1646 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1647 CH3CH2CH2Br n-propyl bromide 1A'Cs
1648 CH3CHBrCH3 i-propyl bromide 1A'Cs
1649 B5H9 pentaborane9   
1650 C5H4 pentatetraene   
1651 C5H5 cyclopentadienyl radical 2E1"D5h
1652 C5H5 cyclopentadienyl radical 2B1C2v
1653 C5H5- cylopentadienyl anion 1A1'D5h
1654 C5H6 1,3-Cyclopentadiene 1A1C2v
1655 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1656 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1657 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1658 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1659 C5H6 Cyclopropylacetylene 1A'C1
1660 C5H6 Propellane 1A1D3h
1661 C5H7 1,3-pentadienyl radical 2B1C2v
1662 C5H7 cyclopentenyl radical 2A2C2v
1663 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1664 C5H8 1,2-Pentadiene 1A'C1
1665 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1666 C5H8 1,3-Pentadiene, (E)- 1A'C1
1667 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1668 C5H8 1,4-Pentadiene 1AC2
1669 C5H8 1-pentyne 1A'Cs
1670 C5H8 2,3-Pentadiene 1AC1
1671 C5H8 Bicyclo[1.1.1]pentane   
1672 C5H8 Cyclobutane, methylene- 1A'Cs
1673 C5H8 Cyclopentene 1A'Cs
1674 C5H8 Ethenylcyclopropane 1A'Cs
1675 C5H10 1-Butene, 2-methyl- 1AC1
1676 C5H10 2-Butene, 2-methyl- 1A'Cs
1677 C5H10 2-Pentene, (E)- 1A'Cs
1678 C5H10 2-Pentene, (Z)- 1AC1
1679 C5H10 Cyclopentane 1AC1
1680 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1681 CH2CHCH2CH2CH3 1-pentene 1AC1
1682 CH2CHCH2CH2CH3 1-pentene 1AC1
1683 C5H11 2-Methylbut-2-yl radical 1AC1
1684 C5H12 Butane, 2-methyl- 1AC1
1685 C5H12 Pentane 1A1C2v
1686 C5H12 Propane, 2,2-dimethyl- 1A1Td
1687 Si(CH3)4 tetramethylsilane 1A1Td
1688 N2O3 Dinitrogen trioxide 1A'Cs
1689 C3H2N2 Malononitrile 1A1Cs
1690 CH2N4 1H-Tetrazole 1A'Cs
1691 C3H3N2 imidazolyl radical 2B1C2v
1692 C3H3N2- imidizolyl anion 1A1C2v
1693 C4H4N pyrrolide radical 2A2C2v
1694 C4H4N- pyrrolide anion 1A1C2v
1695 C3H4N2 1H-Imidazole 1A'Cs
1696 C3H4N2 1H-Pyrazole 1A'Cs
1697 C3H4N2 2H-Imidazole 1A1C2v
1698 C3H4N2 4H-Imidazole 1A'Cs
1699 C4H5N (E)-2-Butenenitrile 1A'Cs
1700 C4H5N (Z)-2-Butenenitrile 1A'Cs
1701 C4H5N 2H-pyrrole 1A'Cs
1702 C4H5N 3H-pyrrole 1A'Cs
1703 C4H5N Cyclopropanecarbonitrile 1A'Cs
1704 C4H5N Pyrrole 1A1C2v
1705 C4H6N+ pyrrole, beta-protonated 1A'Cs
1706 C3H6N2 3-Aminopropionitrile 1A'Cs
1707 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1708 CH3CH2CH2CN Butanenitrile 1A'Cs
1709 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1710 C5H8 Spiropentane 1A1D2d
1711 C4H9N Cyclobutylamine 1A'Cs
1712 C4H9N Pyrrolidine 1A'Cs
1713 C3H10N2 1,2-Diaminopropane 1AC1
1714 C(CH3)3NH2 2-Propanamine, 2-methyl- 1AC1
1715 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1716 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1717 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1718 NC4H12+ tetramethyl ammonium cation 1A1Td
1719 C3O2 Carbon suboxide 1ΣGD∞h
1720 C3O2 Carbon suboxide 1A1C2v
1721 C3O2+ Carbon suboxide cation 2ΠUD∞h
1722 B2O3 diboron trioxide   
1723 B2O3 diboron trioxide   
1724 CaCO3 Calcium Carbonate 1A1C2v
1725 CaCO3 Calcium Carbonate 1A'Cs
1726 ONONO Nitrosyl nitrite 1A1C2v
1727 PO4--- phosphate 1A1Td
1728 SO4-- sulfate 1A1Td
1729 HOONO2 peroxy nitric acid 1AC1
1730 HSO4- bisulfate anion 1A'Cs
1731 C3H2O2 Propiolic acid 1A'Cs
1732 CHOCOOH oxo acetic acid 1A'Cs
1733 CHOOCHO diformyl ether   
1734 H2SO4 Sulfuric acid 1AC1
1735 H2SeO4 Selenic acid 1AC2
1736 C3H3NO Isoxazole 1A'Cs
1737 C3H3NO Oxazole 1A'Cs
1738 C3H3NS Thiazole   
1739 CH3C(O)OO acetyl peroxy radical 1A'Cs
1740 CH3NO3 Methyl nitrate 1A'Cs
1741 H3PO4 Phosphoric Acid 1AC3
1742 C4H4O Furan 1A1C2
1743 C4H4O+ Furan cation 1A1C2
1744 CH3COCCH 3-butyn-2-one 1A'Cs
1745 C4H4S Thiophene 1A1C2v
1746 C4H4Se selenophene   
1747 C3H4O2 β–Propiolactone 1A'Cs
1748 C3H4O2 2-Propenoic acid 1A'Cs
1749 C3H4O2 Methyl glyoxal 1A'Cs
1750 C3H4O2 propanedial 1AC1
1751 C3H4O2 propenalol 1A'Cs
1752 HOCHCCHOH allenediol 1AC2
1753 C2H4O3 1,2,3-trioxolane 1A'Cs
1754 C2H4O3 trioxolane124 1AC2
1755 HOCH2COOH Hydroxyacetic acid 1ACs
1756 HOCH2COOH Hydroxyacetic acid 1AC1
1757 CH2CHCONH2 Acrylamide 1ACs
1758 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1759 CH3OCH2CN Methoxyacetonitrile 1AC1
1760 CH5N3S Hydrazinecarbothioamide 1AC1
1761 H2NCH2COOH Glycine 1A'Cs
1762 CH3SO2NH2 methanesulfonamide 1A'Cs
1763 C4H6O cis-2-butenal 1ACs
1764 C4H6O Cyclobutanone 1A1C2v
1765 C4H6O Furan, 2,3-dihydro- 1AC1
1766 C4H6O Furan, 2,5-dihydro- 1A1Cs
1767 CH2CHOCHCH2 Vinyl ether 1A1C2v
1768 CH2CHOCHCH2 Vinyl ether 1AC1
1769 CHOCHCHCH3 2-Butenal 1A'Cs
1770 C4H6S Thiophene, 2,3-dihydro- 1AC1
1771 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1772 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1773 CH2CHSCHCH2 Divinyl sulfide   
1774 C2H6N2O Urea, methyl- 1AC1
1775 C3H6O2 1,3-Dioxolane 1AC2
1776 C3H6O2 1,3-Dioxolane 1A'Cs
1777 C3H6O2 1,3-Dioxolane 1AC1
1778 CH3CH2COOH Propanoic Acid 1A'Cs
1779 CH3COOCH3 methyl acetate 1A'Cs
1780 HCOOC2H5 Ethyl formate 1A'Cs
1781 C2H6O2S Dimethyl sulfone 1A1C2v
1782 CH3SSSCH3 dimethyl trisulfide 1AC2
1783 C3H7NO dimethylformamide 1A'Cs
1784 C3H7NO dimethylformamide 1AC1
1785 C3H7NO Propanamide 1A'C1
1786 C2H3OC2H5 Ethene, ethoxy- 1AC1
1787 C4H8O Cyclobutanol 1A'C1
1788 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1789 CH3COCH2CH3 2-Butanone 1A'Cs
1790 CH3COCH2CH3 2-Butanone 1AC1
1791 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1792 CHOCH2CH2CH3 Butanal 1A'Cs
1793 C4H8S Thiophene, tetrahydro- 1AC1
1794 C3H8O2 1,3-Propanediol 1A1C1
1795 C3H8O2 1,3-Propanediol 1AC1
1796 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1797 C3H8O2 Methane, dimethoxy- 1AC2
1798 C3H8O2 Methane, dimethoxy- 1A1C2v
1799 C3H8O2 Propylene glycol 1AC1
1800 C3H8S2 1,3-Propanedithiol 1A1C1
1801 C4H10O 1-Butanol 1A'Cs
1802 C4H10O 1-Butanol 1AC1
1803 C4H10O 1-Propanol, 2-methyl- 1AC1
1804 C4H10O 2-Butanol, (.+/-.)- 1AC1
1805 C4H10O Ethanol, 1,1-dimethyl- 1A'Cs
1806 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1807 C4H10O Ethoxy ethane 1A1C2v
1808 C4H10O Methyl propyl ether 1AC1
1809 C4H10O Propane, 2-methoxy- 1A'Cs
1810 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1811 C2H5SC2H5 Diethyl sulfide 1A1C2v
1812 C4H9SH 1-Butanethiol   
1813 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1814 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1815 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1816 FNO3 Fluorine nitrate 1A'Cs
1817 ClONO2 Chlorine nitrate 1A'Cs
1818 BrONO2 Bromine nitrate 1A'Cs
1819 TiCl4 Titanium tetrachloride 1A1Td
1820 ClO4- perchlorate anion 1A1Td
1821 BF4- tetrafluoroboron anion 1A1Td
1822 ClFO3 Perchloryl fluoride 1A1Cs
1823 SO2F2 Sulfuryl fluoride 1A1C2v
1824 SO2Cl2 Sulfuryl chloride 1A1C2v
1825 F3NO Nitrogen trifluoride oxide 1A1C3v
1826 F3PO Phosphoryl fluoride 1A1C3v
1827 Cl3PO Phosphoryl chloride 1A1C3v
1828 CF4 Carbon tetrafluoride 1A1Td
1829 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1830 SiF4 Silicon tetrafluoride 1A1Td
1831 CF2Cl2 difluorodichloromethane 1A1C2v
1832 TiF4 Titanium tetrafluoride 1A1Td
1833 CFCl3 Trichloromonofluoromethane 1A1C3v
1834 CF3Br Bromotrifluoromethane 1A1C3v
1835 GeF4 Germanium tetrafluoride 1A1Td
1836 CCl4 Carbon tetrachloride 1A1Td
1837 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1838 SiCl4 Silane, tetrachloro- 1A1Td
1839 CBrCl2F bromodichlorofluoromethane   
1840 CF3I trifluoroiodomethane 1A1C3v
1841 CBrCl3 Methane, bromotrichloro- 1A1C3v
1842 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1843 GeCl4 Germanium Tetrachloride 1A1Td
1844 CBr2ClF dibromochlorofluoromethane   
1845 CBr2Cl2 dibromodichloromethane 1A1C2v
1846 CCl3I trichloroiodomethane   
1847 CFClBrI fluorochlorobromoiodomethane   
1848 CBr3Cl tribromochloromethane 1A1C3v
1849 CF2I2 difluorodiiodomethane   
1850 CBr4 Carbon tetrabromide 1A1Td
1851 CCl2I2 dichlorodiiodomethane   
1852 SiBr4 Silicon tetrabromide 1A1Td
1853 GeBr4 Germanium tetrabromide   
1854 CI4 tetraiodomethane   
1855 SiI4 silicon tetraiodide   
1856 SF4 Sulfur tetrafluoride 1A1C2v
1857 SeF4 Selenium tetrafluoride   
1858 SCl4 Sulfur tetrachloride   
1859 C2HF3 Trifluoroethylene 1A'Cs
1860 C2HF3+ Trifluoroethylene cation 2A"Cs
1861 CHClCCl2 Trichloroethylene 1A'Cs
1862 CHBrCF2 1-Bromo-2,2-difluoroethylene 1A'Cs
1863 HClO4 perchloric acid 1ACs
1864 HSO3F Fluorosulfonic acid 1AC1
1865 CF3OH trifluoromethanol 1A'Cs
1866 CH2ClCCCl 1,3-dichloropropyne   
1867 CHCl2CCH 3,3-dichloropropyne   
1868 CHCl2CHO dichloroacetaldehyde 1AC1
1869 CHCl2CHO dichloroacetaldehyde   
1870 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1871 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1872 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1873 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1874 CH3CFCl2 1,1-Dichloro-1-fluoroethane 1A'Cs
1875 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1876 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1877 SiCl3CH3 methyltrichlorosilane 1A1C3v
1878 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1879 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1880 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1881 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1882 CH2FCH2CH2F 1,3-difluoropropane   
1883 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1884 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1885 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1886 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1887 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1888 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1889 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1890 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1891 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1892 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1893 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1894 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1895 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1896 XeF4 Xenon tetrafluoride   
1897 C2H2N2O Furazan   
1898 NH3BF3 Amminetrifluoroboron 1A1C3v
1899 C6H2 hexatriyne 1ΣgD∞h
1900 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1901 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1902 C6H4 Benzyne 1A1C2v
1903 C6H5 phenyl 2A1C2v
1904 C6H5- phenyl anion 1A1C2v
1905 C6H6 Prismane   
1906 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1907 C6H6 2,4-Hexadiyne 1A1'D3h
1908 C6H6 2,4-Hexadiyne 1A1GD3d
1909 C6H6 Benzene 1A1gD6h
1910 C6H6 Benzvalene 1A1C2v
1911 C6H6 Dewar Benzene   
1912 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1913 C6H6 Trimethylenecycopropane 1A'D3h
1914 C6H7+ benzene, protonated 1A1C2v
1915 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1916 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1917 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1918 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1919 C6H8 1,4-Cyclohexadiene 1AgC2v
1920 C6H8 3-Methylenecyclopentene 1AC1
1921 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1922 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1923 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1924 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1925 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1926 C6H10 1,4-Hexadiene, (E)- 1AC1
1927 C6H10 1,4-Hexadiene, (Z)- 1AC1
1928 C6H10 1,5-Hexadiene 1AgC2
1929 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1930 C6H10 1-Hexyne 1A'Cs
1931 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1932 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1933 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1934 C6H10 2-Hexyne 1A'C1
1935 C6H10 3-Hexyne 1A1C2v
1936 C6H10 cyclohexene 1AC2
1937 C6H10 Cyclopentene, 1-methyl- 1AC1
1938 C6H10 Cyclopentene, 3-methyl- 1AC1
1939 C6H10 Cyclopentene, 4-methyl- 1AC1
1940 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1941 C6H12 (1R,2R)-1,2-dimethylcyclobutane 1ACs
1942 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1AgC2h
1943 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1944 C6H12 (E)-2-Hexene 1A'Cs
1945 C6H12 (E)-2-Hexene 1AC1
1946 C6H12 (E)-3-methylpent-2-ene 1AC1
1947 C6H12 (E)-hex-3-ene 1AGCi
1948 C6H12 (Z)-3-methylpent-2-ene 1AC1
1949 C6H12 (Z)-hex-2-ene 1AC1
1950 C6H12 (Z)-hex-2-ene 1AC1
1951 C6H12 (Z)-hex-3-ene 1AC2
1952 C6H12 2,3-dimethylbut-1-ene 1A'C2
1953 C6H12 3-methylenepentane 1AC1
1954 C6H12 cis-1,2-dimethylcyclobutane 1A'Cs
1955 C6H12 cis-1,2-dimethylcyclobutane 1AC1
1956 C6H12 cis-1,3-dimethylcyclobutane 1A1C2v
1957 C6H12 Cyclohexane 1A1gChair
1958 C6H12 Cyclohexane 1Atwist boat
1959 C6H12 Cyclopentane, methyl- 1AC1
1960 C6H12 Ethylcyclobutane 1AC1
1961 C6H12 hex-1-ene 1A'Cs
1962 C6H14 Butane, 2,2-dimethyl- 1A'C1
1963 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1964 C6H14 Hexane 1AgC2h
1965 C6H14 Pentane, 2-methyl- 1AC1
1966 C6H14 Pentane, 3-methyl- 1A'Cs
1967 C4N2 2-Butynedinitrile 1ΣgD∞h
1968 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1969 C4H2N2 Fumaronitrile 1AgC2h
1970 C2H2N4 sym-tetrazine 1AgD2h
1971 C3H3N3 1,3,5-Triazine 1A1'D3h
1972 CH3N5 5-Aminotetrazole 1AC1
1973 C4H4N2 1,3-Diazine 1A1C2v
1974 C4H4N2 Pyrazine 1AgD2h
1975 C4H4N2 Pyridazine 1A1C2v
1976 C4H4N2 Succinonitrile 1AgC2h
1977 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1978 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1979 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1980 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1981 C5H5N Pyridine 1A1C2v
1982 B3N3H6 borazine 1A1'D3h
1983 C6H6 Fulvene 1A1C2v
1984 C5H6N+ Pyridinium 1A1C2v
1985 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1986 C5H7N (E)-2-Pentenenitrile 1A'Cs
1987 C5H7N (E)-3-Pentenenitrile 1AC1
1988 C5H7N (Z)-2-Pentenenitrile 1AC1
1989 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1990 C5H7N Cyclobutanecarbonitrile 1A'Cs
1991 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1992 C5H9N Butanenitrile, 2-methyl- 1AC1
1993 C5H9N Pentanenitrile 1A'Cs
1994 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1995 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1996 C5H11N Cyclopentanamine 1A'Cs
1997 C5H11N Piperidine 1A'NH equatorial
1998 C5H11N Piperidine 1A'NH axial
1999 C4H12N2 1,2-Butanediamine 1AC1
2000 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
2001 Na2CO3 Sodium Carbonate 1A1C2v
2002 C2O4-- oxalate anion 1AgD2h
2003 C2O4-- oxalate anion 1A1D2d
2004 MgSO4 Magnesium Sulfate 1A1C2v
2005 N2O4 Dinitrogen tetroxide 1AgD2d
2006 C3H2O3 vinylene carbonate   
2007 C2H2O4 Oxalic Acid 1AgC2h
2008 C2H3NO3 Oxamic acid 1A'H out
2009 C2H3NO3 Oxamic acid 1A'H in
2010 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
2011 C2H4N2O2 Oxalamide 1AgC2h
2012 C2H4N2S2 Ethanedithioamide 1AGC2h
2013 C2H4CO3 Ethylene carbonate 1A1C2v
2014 C2H4CO3 Ethylene carbonate 1AC2
2015 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
2016 C3H4S3 1,3-Dithiolane-2-thione 1AC1
2017 C2H4O4 Formic acid dimer 1AGC2h
2018 C4H5NO 3-Methylisoxazole 1AC1
2019 C4H5NO Isoxazole, 5-methyl- 1AC1
2020 C4H5NS 4-Methylthiazole 1AC1
2021 C5H6O 2H-Pyran   
2022 C5H6O 2-methylfuran 1AC1
2023 C5H6O 2-methylfuran 1A'Cs
2024 C5H6O 3-Methylfuran 1A'Cs
2025 C5H6O Pentadienal   
2026 C5H6S Thiophene, 2-methyl- 1A'Cs
2027 C5H6S Thiophene, 3-methyl- 1A'Cs
2028 C4H6O2 γ–Butyrolactone 1AC1
2029 C4H6O2 2,3-Butanedione 1AgC2h
2030 C4H6O2 2,3-Butanedione 1AC2
2031 C4H6O2 2,3-Butanedione 1AgCi
2032 C4H6O2 2-Propenoic acid, methyl ester 1AC1
2033 C4H6O2 Crotonic Acid 1A'Cs
2034 C4H6OS 2,3-dihydrothiophene-2-ol 1AC1
2035 C4H6OS 2,5-dihydrothiophene-3-ol 1AC1
2036 C4H6OS 4,5-dihydrothiophene-2-ol 1AC1
2037 C4H6OS 4,5-dihydrothiophene-3-ol 1AC1
2038 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
2039 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
2040 C4H6OS Vinyl sulfoxide 1A'Cs
2041 CH6N4S Carbonothioic dihydrazide 1AC2
2042 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
2043 C2H6N2O2 (E)-Azodioxymethane 1AGCi
2044 C2H6N2O2 Dimethylnitroamine 1AC1
2045 C3H6O3 1,3,5-Trioxane 1A1C1
2046 C3H6S3 1,3,5-Trithiane 1A1C3v
2047 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
2048 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
2049 C4H7NO 2-Pyrrolidinone 1AC1
2050 C4H7NO Ethoxyacetonitrile 1A'Cs
2051 C4H7NO Methacrylamide 1AC1
2052 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
2053 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
2054 C3H7ONO Propyl nitrite 1A'Cs
2055 C3H7ONO Propyl nitrite 1AC1
2056 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
2057 CH3CH(NH2)COOH Alanine 1AC1
2058 CH3NHCH2COOH Sarcosine 1AC1
2059 NH2CH2CH2COOH β–alanine 1AC1
2060 NH2COOC2H5 Urethane 1AC1
2061 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
2062 C5H8O Cyclopentanone 1AC2
2063 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
2064 C5H8O Methyl cyclopropyl ketone 1A'Cs
2065 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
2066 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
2067 NH2CONHC2H5 Urea, ethyl- 1AC1
2068 C4H8O2 1,3-Dioxane 1A'Cs
2069 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
2070 C4H8O2 1,4-Dioxane 1AgC2h
2071 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
2072 C4H8O2 Ethyl acetate 1A'Cs
2073 C4H8OS s-Ethyl thioacetate 1AC1
2074 C3H8O3 1,2,3-Propanetriol 1AC1
2075 C3H8O2S (Methylsulfonyl)ethane 1AC1
2076 C4H9NO Butanamide 1AC1
2077 C4H9NO Propanamide, 2-methyl- 1AC1
2078 C5H10O 2-Butanone, 3-methyl- 1AC1
2079 C5H10O 2H-Pyran, tetrahydro- 1A'C1
2080 C5H10O 2-methylbutyraldehyde 1AC1
2081 C5H10O 2-Pentanone 1A'Cs
2082 C5H10O 2-Pentanone 1AC1
2083 C5H10O 3-Pentanone 1A1C2v
2084 C5H10O Cyclopentanol 1AC1
2085 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2086 C5H10O Pentanal 1A'C1
2087 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2088 C5H10S 3-Ethylthio-1-propene 1A'C1
2089 C5H10S Cyclopentanethiol 1AC1
2090 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2091 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2092 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2093 C4H10O2 1,3-Butanediol 1AC1
2094 C4H10O2 1,4-Butanediol 1AgC2h
2095 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2096 C4H10OS Diethyl sulfoxide 1AC1
2097 C4H10S2 1,4-Butanedithiol 1AgC2h
2098 C4H11NO Diethylhydroxylamine 1A'Cs
2099 C5H12O 1-Butanol, 2-methyl- 1AC1
2100 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2101 C5H12O 1-Pentanol 1A'Cs
2102 C5H12O 2-Butanol, 3-methyl- 1AC1
2103 C5H12O 2-Pentanol 1AC1
2104 C5H12O 3-Pentanol 1AC1
2105 C5H12O Butane, 1-methoxy- 1A'Cs
2106 C5H12O Propane, 1-ethoxy- 1A'Cs
2107 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2108 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2109 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2110 C5H12S 1-Pentanethiol 1A'C1
2111 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2112 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2113 C5H12S Butane, 1-(methylthio)- 1A'Cs
2114 C5H12S Ethyl propyl sulfide 1A'Cs
2115 C5H12S Propane, 2-(ethylthio)- 1A'C1
2116 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2117 C4F2 difluorobutadiyne   
2118 ClCOClCO Oxalyl chloride 1AGC2h
2119 CF3CN Acetonitrile, trifluoro- 1A1C3v
2120 CF3CN+ Acetonitrile, trifluoro- cation 2A'Cs
2121 B2F4 Diboron tetrafluoride 1AGD2h
2122 B2F4 Diboron tetrafluoride 1A1D2d
2123 B2F4 Diboron tetrafluoride 1AD2
2124 B2Cl4 Diboron tetrachloride 1A1D2
2125 B2Cl4 Diboron tetrachloride 1AC1
2126 C2F4 Tetrafluoroethylene 1AgD2h
2127 C2F4+ Tetrafluoroethylene cation 2B3uD2h
2128 C2ClF3 Ethene, chlorotrifluoro-   
2129 C2Cl4 Tetrachloroethylene 1AgD2h
2130 C2Br4 tetrabromoethene   
2131 CF3OF Trifluoromethylhypofluorite 1A'Cs
2132 SiF5- silicon pentafluoride anion   
2133 PF5 Phosphorus pentafluoride 1A1'D3h
2134 AsF5 Arsenic pentafluoride 1A1'D3h
2135 PCl5 Phosphorus pentachloride 1A1'C4v
2136 SF5 Sulfur pentafluoride 2A1C4v
2137 SF5 Sulfur pentafluoride 2A'Cs
2138 BrF5 bromine pentafluoride 1A1C4v
2139 ClF5 chlorinepentafluoride 1A1C4v
2140 ClF5 chlorinepentafluoride 1A1'D3h
2141 IF5 pentafluoroiodine   
2142 CF3CHO trifluoroacetaldehyde 1A'Cs
2143 CCl3CHO trichloroacetaldehyde 1A'Cs
2144 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2145 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2146 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2147 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2148 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2149 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2150 CF3COOH trifluoroacetic acid 1A'Cs
2151 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2152 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2153 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2154 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2155 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2156 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2157 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2158 C5H11Cl Pentane, 1-chloro- 1A'Cs
2159 C4H8O2 Butanoic acid 1AC1
2160 C6H5CH2 benzyl radical 2B1Cs
2161 C7H7 cycloheptatrienyl radical 2A2C2v
2162 C7H7 cycloheptatrienyl radical 2A"Cs
2163 C7H7+ cycloheptatrienyl cation 1A1'D7h
2164 C6H5CH3 toluene 1A'Cs
2165 C7H8 Norbornadiene 1A1C2v
2166 C7H12 Norbornane 1A1C2v
2167 C7H14 cycloheptane 1AC2
2168 C7H16 2-methylhexane 1AC1
2169 C7H16 3-methylhexane 1AC1
2170 C7H16 heptane 1A1C2v
2171 CH(CN)3 tricyanomethane   
2172 HN=C=C(CN)2 Dicyanoketenimine   
2173 C6H7N 2-Methylpyridine 1A'Cs
2174 C6H5NH2 aniline 1A'Cs
2175 C6H13N 2-Methylpiperidine 1AC1
2176 C6H13N cyclohexanamine 1AC1
2177 C6H15N triethylamine 1AC3
2178 N2O5 Dinitrogen pentoxide 1A'Cs
2179 N2O5 Dinitrogen pentoxide  C2
2180 C4H2O3 Maleic Anhydride 1A1C2v
2181 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2182 C5H4O2 furfural 1A'OCCO cis
2183 C5H4O2 furfural 1A'OCCO trans
2184 C6H5O phenoxy radical 2B1C2v
2185 C5H5NO 2(1H)-Pyridinone 1A'Cs
2186 C5H5NO 2(3H)-Pyridinone 1ACs
2187 C5H5NO 2(5H)-Pyridinone 1A'Cs
2188 C5H5NO 2-Pyridinol 1A'Cs
2189 C5H5NO 3(2H)-Pyridinone 1A'Cs
2190 C5H5NO 3(4H)-Pyridinone 1A'C1
2191 C5H5NO 3(6H)-Pyridinone 1A'Cs
2192 C5H5NO 3-Pyridinol 1A'Cs
2193 C5H5NO 4(1H)-Pryidinone 1A'Cs
2194 C5H5NO 4(3H)-Pryidinone 1A'Cs
2195 C5H5NO 4-Pyridinol 1A'Cs
2196 C6H5OH phenol 1A'Cs
2197 C6H6O 2,4-Cyclohexadienone 1ACs
2198 C6H6O 2,5-Cyclohexadienone 1A1C2v
2199 HO2CCHNH2CH2OH Serine 1AC1
2200 C7H10 Norbornene   
2201 C6H10O cyclohexanone 1A'Cs
2202 C6H12O Oxepane   
2203 C3H7OC3H7 di-n-propyl ether 1A1C2v
2204 C3H7OC3H7 di-n-propyl ether 1AC2
2205 F2CCCF2 tetrafluoroallene   
2206 CF3COF trifluoroacetyl fluoride 1A'Cs
2207 CF3COCl trifluoroacetyl chloride 1A'Cs
2208 PF6- Hexafluorophosphate ion 1A1GOh
2209 SF6 Sulfur Hexafluoride 1A1GOh
2210 SeF6 Selenium hexafluoride 1A1GOh
2211 SF5Cl sulfur chloropentafluoride 1A1C4v
2212 CF3CHF2 pentafluoroethane 1A'Cs
2213 CF3CHFCl 1,1,1,2-tetrafluorochloroethane 1AC1
2214 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane 1A'Cs
2215 C6H5F Fluorobenzene 1A1C2v
2216 C6H5Cl chlorobenzene 1A1C2v
2217 C6H5Br bromobenzene 1A1C2v
2218 C8H6 Calicene 1A1C2v
2219 C6H5CCH phenylacetylene 1A1C2v
2220 C8H6 benzocyclobutadiene 1A1C2v
2221 C8H6 Pentalene 1AgC2h
2222 C6H5CHCH2 Styrene 1A'Cs
2223 C8H8 cubane 1A1GOh
2224 C8H8 cyclooctatetraene 1A1D2d
2225 C6H5CH2CH3 Ethylbenzene 1A'Cs
2226 CH3C6H4CH3 meta-xylene 1A'Cs
2227 CH3C6H4CH3 paraxylene 1AgC2h
2228 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2229 C8H14 Bicyclo[2.2.2]octane 1A1D3
2230 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2231 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3
2232 C8H18 Octane 1AGC2h
2233 C6H5CN phenyl cyanide 1A1C2v
2234 C6H12N2 Triethylenediamine 1A1'D3h
2235 C6H12N2 Triethylenediamine 1A1D3
2236 S4N4 Tetrasulfur tetranitride   
2237 S8 Octasulfur 1A1D4d
2238 C6H4O2 parabenzoquinone 1AgD2h
2239 C4H4N2O2 Uracil 1A'Cs
2240 C6H5CHO benzaldehyde 1A'Cs
2241 C6H5OCH3 Anisole 1A'Cs
2242 C6H12O2 Methyl pivalate 1AC1
2243 C6H12O2 Hexanoic acid 1A1Cs
2244 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2245 C4F4 tetrafluorcyclobutadiene 1AGC2h
2246 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2247 CF3CF2Cl pentafluorochloroethane 1A'Cs
2248 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2249 CF3CFCl2 1,1-Dichlorotetrafluoroethane 1A'Cs
2250 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2251 C2F6 hexafluoroethane 1A1gD3d
2252 C2Cl6 hexachloroethane 1A1gD3d
2253 C6H4F2 orthodifluorobenzene 1A1C2v
2254 C6H4F2 1,4-difluorobenzene 1AgD2h
2255 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2256 C6H4Cl2 1,4-dichlorobenzene   
2257 C6H5NO nitrosobenzene 1A'Cs
2258 C9H8 Indene 1A'Cs
2259 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2260 C9H12 n-propyl benzene 1A'Cs
2261 C(CN)4 tetracyanomethane 1A1Td
2262 C5H4N4 purine 1ACs
2263 C8H7N Indole 1A'Cs
2264 C3H3N3O3 cyanuric acid 1A1'D3h
2265 C6H5NO2 Nitrobenzene 1A1C2v
2266 C6H5COOH benzoic acid 1A'Cs
2267 CH3COC6H5 acetophenone 1AC1
2268 CH3COC6H5 acetophenone 1A'Cs
2269 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2270 C3F6 hexafluoropropene   
2271 C6H3F3 Benzene trifluoride 123 1A1C2v
2272 C8H18O 1-Octanol   
2273 C10H8 Azulene 1A1C2v
2274 C10H8 Azulene 1A'Cs
2275 C10H8 naphthalene 1AgD2h
2276 C10H10 bullvalene   
2277 C10H16 adamantane 1A1Td
2278 C6N4 Tetracyanoethylene 1AGD2h
2279 C6N4- tetracyanoethylene anion 2B2GD2h
2280 C4F6 perfluorobutadiene 1AgC2h
2281 C4F6 perfluorobutadiene 1AC2
2282 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2283 C3F8 perfluoropropane 1A1C2v
2284 Fe(C5H5)2 ferrocene 1A1'D5h
2285 B12H12-- Dodecahydrododecaborate(2-)   
2286 C12H8 Acenaphthylene 1A1C2v
2287 C12H8 biphenylene 1AgD2h
2288 C12H10 biphenyl 1AD2
2289 C12H10 Heptalene 1AC2
2290 C6H12O6 Inositol 1A1GD3d
2291 C6F6 hexafluorobenzene 1A1GD6h
2292 S2F10 disulphur decafluoride   
2293 C13H10 Fluorene   
2294 C14H10 Anthracene 1AgD2h
2295 C14H10 Phenanthrene 1A1C2v
2296 C14H14 Bibenzyl 1AC2
2297 C12H10N2 azobenzene 1AGC2h
2298 C6H5COC6H5 benzophenone 1AC2
2299 C16H10 Pyrene 1AgD2h
2300 C19H16 Triphenylmethane 1AC3
2301 C24H12 Coronene 1A1GD6h
2302 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 ScH+ Scandium monohydride cation sch+  
2 ScH3 Scandium trihydride sch3  
3 BH4 borohydride bh4  
4 GeH+ Germaniun monohyrdide cation geh+  
5 CH4- Methane anion ch4-  
6 NH3- Ammonia anion nh3-  
7 Cr Chromium atom cr  
8 Mn Manganese atom mn  
9 HI+ Hydrogen iodide cation hi+  
10 H2I+ Iodonium h2i+  
11 H2Ar H2 Ar dimer h2ar  
12 Co Cobalt atom cobalt  
13 Ni Nickel atom ni  
14 NaK+ Sodium Potassium diatomic cation nak+  
15 BeMg Beryllium Magnesium bemg  
16 BAl Boron Aluminum bal  
17 BGa Boron Gallium bga  
18 AlGa Aluminum Gallium alga  
19 CH2BH methyleneborane ch2bh  
20 C2H3- vinyl anion c2h3-  
21 CH3BH2 methylborane ch3bh2  
22 BP Boron monophosphide bp  
23 GaP Gallium monophosphide gap  
24 SbN Antimony nitride sbn  
25 CH3NH2+ methyl amine cation ch3nh2+  
26 CH3PH3+ methyl phosphine, protonated ch3ph3+  
27 GeO+ Germanium monoxide cation geo+  
28 GeS Germanium monosulfide ges  
29 COH+ Carbon Monoxide, protonated coh+  
30 NOH Hydroxyimidogen noh  
31 NOH+ O-protonated nitric oxide noh+  
32 H2NO nitroxide h2no  
33 CH3O+ Methoxy cation ch3o+  
34 H2CSH+ Thioformaldehyde, protonated h2csh+  
35 CH3SH+ Methanethiol cation ch3sh+  
36 KI Potassium Iodide ki  
37 TiCl Titanium Monochloride ticl  
38 ZnF+ Zinc monofluoride cation znf+  
39 GaF+ Gallium monofluoride cation gaf+  
40 GaCl+ Gallium monochloride cation gacl+  
41 SbF Antimony monofluoride sbf  
42 SbCl Antimony monochloride sbcl  
43 Ar2+ Argon diatomic cation ar2+  
44 C3H3 cyclopropenyl radical cpr  
45 HCNN diazomethyl radical hcnn  
46 HNCNH2+ diiminomethane, protonated hncnh2+  
47 NCNH3+ Cyanamide, protonated ncnh3+  
48 NH2BHNH2 diaminoborane nh2bhnh2  
49 C2H5NH+ Protonated Aziridine c2h5nh+  
50 NH2CH2NH3+ diaminoethane, protonated pdam  
51 (CH3)2NH2+ dimethylammonium cation dmam  
52 CH3CH2NH3+ ethylamine, protonated pea  
53 SeO2+ Selenium dioxide cation seo2+  
54 CS2H+ Carbon disulfide, protonated cs2h+  
55 HNNO nitrosoazane hnno  
56 HNNO+ Nitrous oxide, N-protonated hnno+  
57 NNOH+ Nitrous Oxide, O-protonated nnoh+  
58 CH2BOH hydroxy(methylene)borane ch2boh  
59 CH3BO Borane, methyloxo- ch3bo  
60 CH2NOH formaldoxime ch2noh  
61 CH3NO nitrosomethane ch3no  
62 CNOH3 1,2-oxaziridine cnoh3  
63 NH3CHO+ Formamide, N-Protonated nh3cho+  
64 CH3CHOH 1-hydroxy-ethyl radical ch3choh  
65 CH3CHOH+ acetaldehyde, protonated ch3choh+  
66 SiF2+ Silicon difluoride cation sif2+  
67 HFCO+ formyl fluoride cation hfco+  
68 CHCl2 dichloromethyl radical chcl2  
69 CH2BrI bromoiodomethane ch2bri  
70 CH3SiFH2 fluoromethylsilane ch3sifh2  
71 B4H10 Tetraborane(10) b4h10  
72 B(CH3)3 trimethylborane bme3  
73 CH3N3 methyl azide ch3n3  
74 CH3NHN2+ methyl azide, protonated ch3nhn2+  
75 C3H7N Azetidine azet  
76 P(CH3)3 trimethylphosphine tmp  
77 Li2O2 dilithium dioxide li2o2  
78 Na2O2 disodium dioxide na2o2  
79 NH2NO2 nitramide nh2no2  
80 C2H2CO cyclopropenone c2h2co  
81 HCCCHO 2-propynal hcccho  
82 H2CS3 thiocarbonic acid h2cs3  
83 NH2COOH2+ Carbamic acid, O-protonated nh2cooh2+  
84 NH3COOH+ protonated Carbamic acid nh3cooh+  
85 CH3COCH2 Acetonyl radical ch3coch2  
86 HCONHCH3 N-methylformamide nmfa  
87 CH5N2O+ urea, N-protonated ch4n2o+  
88 H2NCOHNH2+ urea, protonated ureah+  
89 CH3COHCH3+ acetone, protonated acetoneh+  
90 Na2F2 Sodium Fluoride Dimer na2f2  
91 ClONO chlorine nitrite clono  
92 AlBr3 Aluminum Bromide albr3  
93 ClO3 Chlorine trioxide clo3  
94 BrO3- Bromate anion bro3-  
95 SiF3 Silicon trifluoride radical sif3  
96 SiF3+ Silicon trifluoride cation sif3+  
97 AsCl3 Arsenous trichloride ascl3  
98 AsBr3 Arsenic tribromide asbr3  
99 CHCl2I dichloroiodomethane chcl2i  
100 CHI3 Iodoform chi3  
101 C2H2Br2 1,1-dibromoethene c2h2br2  
102 CH2FCHO Fluoroacetaldehyde ch2fcho  
103 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- ch2fch2cl  
104 CH2CFCH3 2-fluoropropene 2fpro  
105 CH2ClCH2OH 2-Chloroethanol ch2clch2oh  
106 CH2ClCH2OH2+ 2-chloroethanol, protonated ch2clch2oh2+  
107 C3H9O+ trimethyl oxonium cation c3h9o+  
108 CH3CCCH2CH3 2-Pentyne 2pentyne  
109 C2H3N3 1H-1,2,4-Triazole c288880  
110 CH2CHCH2CN Allylcyanide ch2chch2cn  
111 C4H6N+ pyrrole, alpha-protonated appyr  
112 C4H6N+ pyrrole, protonated ppyr  
113 NH(C2H5)2 diethylamine dea  
114 MgCO3 Magnesium Carbonate mgco3  
115 BeCO3 Beryllium Carbonate beco3  
116 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
117 C4H8O Furan, tetrahydro- thf  
118 C4H10O+ 1-Butanol cation butanol1+  
119 CCl4+ Carbon tetrachloride cation ccl4+  
120 CFBr3 fluorotribromomethane cfbr3  
121 CBr3I tribromoiododmethane cbr3i  
122 ClOF3 Chlorine trifluoride oxide clof3  
123 CHClCCHCl 1,3-dichloroallene chclcchcl  
124 PF3CH2 phosphorane, trifluoromethylene- pf3ch2  
125 NH3BCl3 Amminetrichloroboron nh3bcl3  
126 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
127 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
128 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
129 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
130 C4H9F 1-fluorobutane butaf1  
131 CH3CHFCH2CH3 2-fluorobutane butaf2  
132 CF3PH2 phosphine, (trifluoromethyl)- cf3ph2  
133 C6H6 3,4-Dimethylenecyclobutene cb34m  
134 C6H6+ Benzene cation c6h6+  
135 C6H8 1,3-Cyclohexadiene cyhexadiene13  
136 C6H12 2,3-dimethyl-but-2-ene tmeet  
137 C5H5N E-2,4-pentadienenitrile bdcn  
138 Li2CO3 Lithium Carbonate li2co3  
139 C4H4O2 2(5H)-Furanone furanone  
140 C2H5NO3 Nitric acid, ethyl ester c625581  
141 C5H12S 2-Butanethiol, 2-methyl- c1679090  
142 CF2CCl2 difluorodichloroethylene cf2ccl2  
143 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene cfclcclf  
144 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene cfclcfcl  
145 C2FCl3 fluorotrichloroethene c2fcl3  
146 SOF4 Sulfur tetrafluoride oxide sof4  
147 SF5+ pentafluoro sulfur cation sf5+  
148 SbCl5 Antimony pentachloride sbcl5  
149 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- chfclchclf  
150 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR chfclchfcl  
151 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane c2h2cl2f2  
152 C4H3ClO Furan, 2-chloro fur2cl  
153 C4H3ClO Furan,3-chloro fur3cl  
154 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
155 C7H8 cycloheptatriene cht  
156 C7H8 Quadricyclane qucy  
157 C6H5SH Benzenethiol phsh  
158 C5H8O2 Acetylacetone acac  
159 C4H8O2S Sulfolane sulfolane  
160 CH(C2H3)3 trivinyl methane tvm  
161 C6H12O hexanal c6h12o  
162 CF3COO- trifluoro acetate anion cf3coo-  
163 PF6 Hexafluorophosphate neutral pf6  
164 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
165 CCl3CHCl2 pentachloroethane ccl3chcl2  
166 C8H16 cyclooctane cyclooct  
167 C4O4-- squarate dianion c4o4--  
168 C5H9NO2 Proline proline  
169 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
170 IF7 Iodine heptafluoride if7  
171 C6H4F2 metadifluorobenzene mdfb  
172 C6H4Cl2 1,2-dichlorobenzene dcb12  
173 C9H20 Nonane nonane  
174 C10H22 Decane decane  
175 Fe(CO)5 Iron pentacarbonyl ipc  
176 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
177 C18H12 Tetracene tetracene