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List of which calculations are completed at MP2 /3-21G

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count Species Name State Conformation
1 D Deuterium atom 1SKh
2 H Hydrogen atom 1SKh
3 H- Hydrogen atom anion 2SKh
4 H+ Hydrogen atom cation  Kh
5 D2 Deuterium diatomic 1ΣgD∞h
6 H2 Hydrogen diatomic 1ΣgD∞h
7 H2- hydrogen diatomic anion 2Σu+D∞h
8 H2+ Hydrogen cation 2Σg+D∞h
9 HD Deuterium hydride 1ΣgD∞h
10 H3+ hydrogen trimer cation 1A1'D3h
11 He Helium atom 1SKh
12 He Helium atom   
13 He- Helium atom anion 2SKh
14 He+ Helium atom cation 2SKh
15 HeH+ Helium hydride cation 1ΣC∞v
16 He2+ helium diatomic cation 2ΣuD∞h
17 Li Lithium atom 2SKh
18 Li- Lithium atom anion 1SKh
19 Li+ Lithium atom cation 1SKh
20 Na Sodium atom 2SKh
21 Na- Sodium atom anion 1SKh
22 Na+ Sodium atom cation 1SKh
23 K Potassium atom 2SKh
24 K- Potassium atom anion 1SKh
25 K+ Potassium 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 KH Potassium hydride 1ΣC∞v
36 KH+ Potassium hydrogen cation 2ΣC∞v
37 CuH Copper monohydride 1ΣC∞v
38 Be Beryllium atom 1SKh
39 Be- Beryllium atom anion 2PKh
40 Be+ Beryllium atom cation 2SKh
41 Mg Magnesium atom 1SKh
42 Mg- Magnesium atom anion 2PKh
43 Mg+ Magnesium atom cation 2SKh
44 Ca Calcium atom 1SKh
45 Ca- Calcium atom anion 2DKh
46 Ca+ Calcium atom cation 2SKh
47 Zn Zinc atom 1SKh
48 BeH beryllium monohydride 2ΣC∞v
49 BeH- berylium monohydride anion 1ΣC∞v
50 BeH+ beryllium monohydride cation 1ΣC∞v
51 MgH magnesium monohydride 2ΣC∞v
52 MgH- magnesium monohydride anion 1ΣC∞v
53 MgH+ magnesium monohydride cation 1ΣC∞v
54 CaH Calcium monohydride 2ΣC∞v
55 CaH+ Calcium monohydride cation 2ΣC∞v
56 TiH Titanium monohydride 4ΦC∞v
57 ZnH Zinc monohydride 2ΣC∞v
58 ZnH+ Zinc, protonated   
59 BeH2 beryllium dihydride 1ΣgD∞h
60 BeH2+ Beryllium dihydride cation 2ΣC∞v
61 BeH2+ Beryllium dihydride cation 2ΣuD∞h
62 BeH2+ Beryllium dihydride cation   
63 MgH2 magnesium dihydride 1ΣgD∞h
64 CaH2 Calcium Hydride 1ΣgD∞h
65 ZnH2 Zinc hydride 1A1C2v
66 B Boron atom 2PKh
67 B Boron atom 4PKh
68 B- Boron atom anion 3PKh
69 B+ Boron atom cation 1SKh
70 Al Aluminum atom 2PKh
71 Al- Aluminum atom anion 3PKh
72 Al+ Aluminum atom cation 1SKh
73 Sc Scandium atom 2DKh
74 Sc+ Scandium cation 3DKh
75 Ga Gallium atom 2P 
76 Ga- Gallium atom anion 3POh
77 Ga+ Gallium atom cation 1S 
78 BH Boron monohydride 1ΣC∞v
79 BH Boron monohydride 3ΠC∞v
80 BH- boron monohydride anion 2ΠC∞v
81 BH- boron monohydride anion 4ΣC∞v
82 BH+ boron monohydride cation 2ΣC∞v
83 AlH aluminum monohydride 1ΣC∞v
84 AlH- aluminum monohydride anion 2ΠC∞v
85 AlH+ aluminum monohydride cation 2ΣC∞v
86 ScH Scandium monohydride 1ΣC∞v
87 ScH+ Scandium monohydride cation 2ΣC∞v
88 GaH Gallium monohydride 1ΣC∞v
89 GaH+ Gallium monohydride cation 2ΣC∞v
90 BH2 boron dihydride 2A1C2v
91 BH2- boron dihydride anion 3B1C2v
92 BH2- boron dihydride anion 1A1C2v
93 BH2+ Boron dihydride cation 1ΣgD∞h
94 AlH2 aluminum dihydride 2A1C2v
95 AlH2- aluminum dihydride anion 1A1C2v
96 AlH2+ aluminum dihydride cation 1ΣgD∞h
97 BH3 boron trihydride 1A1'D3h
98 BH3- boron trihydride anion 2A2"D3h
99 BH3+ boron trihydride cation 2E'D3h
100 BH3+ boron trihydride cation 2B2C2v
101 BH3+ boron trihydride cation  C2v
102 AlH3 aluminum trihydride 1A1'D3h
103 AlH3- aluminum trihydride anion 2A2"D3h
104 AlH3- aluminum trihydride anion  C3v
105 AlH3+ aluminum trihydride cation 2ED3h
106 AlH3+ aluminum trihydride cation 2A1C2v
107 ScH3 Scandium trihydride 1A1'D3h
108 ScH3 Scandium trihydride 1A1C3v
109 GaH3 Gallium trihydride 1A1'D3h
110 BH4 borohydride 2B2C2v
111 BH4- borohydride anion 1A1Td
112 AlH4- Aluminum tetrahydride anion 1A1Td
113 C Carbon atom 3P0Kh
114 C Carbon atom 3P1Kh
115 C- Carbon atom anion 4SKh
116 C- Carbon atom anion 2DKh
117 C+ Carbon atom cation 2PKh
118 Si Silicon atom 3PKh
119 Si Silicon atom 1SKh
120 Si- Silicon atom anion 4SKh
121 Si+ Silicon atom cation 2PKh
122 Ti Titanium atom 3FKh
123 Ge Germanium atom 3PKh
124 Ge- Germanium anion 4SKh
125 Ge+ Germanium cation 2PKh
126 Sn Tin atom   
127 Sn+ Tin cation   
128 CH Methylidyne 2Π1/2C∞v
129 CH Methylidyne 4Σ-C∞v
130 CH- methylidyne anion 3ΣC∞v
131 CH+ Methylidyne cation 1ΣC∞v
132 SiH Silylidyne 2ΠC∞v
133 SiH- silicon monohydride anion 3ΣC∞v
134 SiH+ silicon monohydride cation 1ΣC∞v
135 GeH germylidene 2ΠC∞v
136 GeH+ Germaniun monohyrdide cation 1ΣC∞v
137 CH2 Methylene 3B1C2v
138 CH2 Methylene 3ΣGD∞h
139 CH2 Methylene 1A1C2v
140 CH2- methylene anion 2B1C2v
141 CH2+ methylene cation 2A1C2v
142 CH2+ methylene cation 2ΠD∞h
143 SiH2 silicon dihydride 1A1C2v
144 SiH2 silicon dihydride 3B1C2v
145 SiH2- silicon dihydride anion 2B1C2v
146 SiH2+ silicon dihydride cation 2A1C2v
147 GeH2 germylene 1A1C2v
148 GeH2- germylene anion 2B1C2v
149 CH3 Methyl radical 2A1D3h
150 CH3- methyl anion 1A1C3v
151 CH3+ methyl cation 1A1'D3h
152 SiH3 Silyl radical 2A1C3v
153 SiH3- Silyl anion 1A1C3v
154 SiH3+ Silyl cation 1A1'D3h
155 GeH3 Germyl radical 2A1C3v
156 GeH3+ germyl cation 1A1'D3h
157 CD4 methane-d4 1A1Td
158 CH2D2 methane-d2 1A1C2v
159 CH3D methane-d 1A1C3v
160 CH4 Methane 1A1Td
161 CH4- Methane anion 2A1Td
162 CH4- Methane anion 2A1C3v
163 CH4+ Methane cation 2B1C2v
164 CH4+ Methane cation 2T2Td
165 CH4+ Methane cation 2B2D2d
166 CHD3 methane-d3 1A1C3v
167 SiH2D2 silane-d2   
168 SiH4 Silane 1A1Td
169 GeH4 Germane 1A1Td
170 SnH4 Stannane   
171 SiH5+ Silane, protonated   
172 N Nitrogen atom 4SKh
173 N- Nitrogen atom anion 3SKh
174 N+ Nitrogen atom cation 3PKh
175 P Phosphorus atom 4SKh
176 P- Phosphorus atom anion 3PKh
177 P+ Phosphorus atom cation 3PKh
178 V Vanadium atom 4FKh
179 V+ Vanadium atom cation 5DKh
180 As Arsenic atomic 4SKh
181 As- Arsenic anion 3PKh
182 As+ Arsenic cation 3PKh
183 Sb Antimony atom   
184 NH Imidogen 3Σ-C∞v
185 NH Imidogen 1Σ+C∞v
186 NH- Imidogen anion 2ΠC∞v
187 NH+ imidogen cation 2ΠC∞v
188 PH phosphorus monohydride 3Σ-C∞v
189 PH phosphorus monohydride 1ΔC∞v
190 PH- phosphorus monohydride anion 2ΠC∞v
191 PH+ phosphorus monohydride cation 2ΠC∞v
192 AsH Arsenic monohydride 3ΣC∞v
193 AsH Arsenic monohydride 1ΣC∞v
194 AsH+ Arsenic monohydride cation 2ΠC∞v
195 SbH Antimony monohydride   
196 ND2 Amidogen-d2 2B1C2v
197 NH2 Amino radical 2B1C2v
198 NH2- amino anion 1A1C2v
199 NH2+ Amino cation 3B1C2v
200 NH2+ Amino cation 1A1C2v
201 PH2 Phosphino radical 2B1C2v
202 PH2- Phosphino anion 1A1C2v
203 PH2+ Phosphino cation 1A1C2v
204 AsH2 Arsenic dihydride 2A1C2v
205 AsH2+ Arsenic dihydride cation 1A1C2v
206 ND3 Ammonia-d3 1A1C3v
207 NH3 Ammonia 1A1C3v
208 NH3- Ammonia anion 2A1C3v
209 NH3+ ammonia cation 2A2"D3h
210 PH3 Phosphine 1A1C3v
211 PH3+ Phosphine cation 2A1C3v
212 AsH3 Arsine 1A1C3v
213 AsH3+ Arsine cation 2A1C3v
214 SbH3 Stibine   
215 AsH4+ Arsonium   
216 NH4 Ammonium radical   
217 NH4+ ammonium cation 1A1Td
218 PH4 Phosphoranyl radical   
219 PH4+ phosphonium cation   
220 O Oxygen atom 3SKh
221 O- Oxygen atom anion 2PKh
222 O+ Oxygen atom cation 4SKh
223 S Sulfur atom 3PKh
224 S Sulfur atom   
225 S- Sulfur atom anion 2PKh
226 S+ Sulfur atom cation 4SKh
227 Se Selenium atom 3PKh
228 Se- Selenium atom anion 2PKh
229 Se+ Selenium atom cation 4SKh
230 Te Tellurium atom   
231 Te+ Tellurium atom cation   
232 DO Hydroxyl-d 2ΠC∞v
233 OH Hydroxyl radical 2ΠC∞v
234 OH- hydroxide anion 1ΣC∞v
235 OH+ hydoxyl cation 3ΣC∞v
236 OH+ hydoxyl cation 1ΣC∞v
237 DS Mercapto-d 2ΠC∞v
238 HS Mercapto radical 2ΠC∞v
239 HS- mercapto anion 1ΣC∞v
240 HS+ sulfur monohydride cation 3ΣC∞v
241 CrH Chromium hydride 6ΣC∞v
242 CrH+ Chromium hydride cation 5ΣC∞v
243 HSe Selenium monohydride 2ΠC∞v
244 HSe- selenium monohydride anion 1ΣC∞v
245 HSe+ selenium monohydride cation 3ΣC∞v
246 HSe+ selenium monohydride cation 1ΣC∞v
247 TeH Telluryl radical   
248 D2O Deuterium oxide 1A1C2v
249 H2O Water 1A1C2v
250 H2O- water anion 2A1C2v
251 H2O- water anion 2A'Cs
252 H2O+ water cation 2B1C2v
253 HDO Water-d1 1A1C2v
254 D2S Hydrogen sulfide-d2 1A1C2v
255 H2S Hydrogen sulfide 1A1C2v
256 H2S- Hydrogen sulfide anion 2A'Cs
257 H2S+ Hydrogen sulfide cation 2B1C2v
258 H2Se Hydrogen selenide 1A1C2v
259 H2Se+ Hydrogen selenide cation 2B1C2v
260 H2Te Hydrogen Telluride   
261 H3O+ hydronium cation 1A1C3v
262 H3S+ Sulfonium cation 1A1C3v
263 H3Se+ Hydrogen Selenide, protonated 1A1C3v
264 F Fluorine atom 2PKh
265 F- Fluorine atom anion 1SKh
266 F+ Fluorine atom cation 3SKh
267 F+ Fluorine atom cation 1DKh
268 Cl Chlorine atom 2PKh
269 Cl- Chlorine atom anion 1SKh
270 Cl+ Chlorine atom cation 3PKh
271 Cl+ Chlorine atom cation 1DKh
272 Br Bromine atom 2PKh
273 Br- Bromine atom anion 1SKh
274 Br+ Bromine atom cation 3PKh
275 I Iodine atom 2PKh
276 I- Iodine atom anion 1SKh
277 I+ Iodine atom cation 3PKh
278 DF Hydrofluoric acid-d 1ΣC∞v
279 HF Hydrogen fluoride 1ΣC∞v
280 HF- hydrogen fluoride anion 2ΣC∞v
281 HF+ hydrogen fluoride cation 2ΠC∞v
282 DCl Hydrochloric acid-d 1ΣC∞v
283 HCl Hydrogen chloride 1ΣC∞v
284 HCl- hydrogen chloride anion 2ΣC∞v
285 HCl+ hydrogen chloride cation 2ΠC∞v
286 HBr hydrogen bromide 1ΣC∞v
287 HBr- hydrogen bromide anion 2ΣC∞v
288 HBr+ hydrogen bromide cation 2ΠC∞v
289 HI Hydrogen iodide 1ΣC∞v
290 H2F+ dihydrogen fluoride cation 1A1C2v
291 H2Cl+ dihydrogen monochloride cation 1A1C2v
292 H2Br+ protonated hydrogen bromide 2A1C2v
293 Ne Neon atom 1SKh
294 Ne Neon atom   
295 Ne- Neon atom anion 2SKh
296 Ne+ Neon atom cation 2PKh
297 Ar Argon atom 1SKh
298 Ar- Argon atom anion 2SKh
299 Ar+ Argon atom cation 2PKh
300 Kr Krypton atom 1SKh
301 Kr+ Krypton cation 2PKh
302 Xe Xenon atom 1SKh
303 HeLi+ Helium Lithium cation   
304 NeH neon hydrogen 2ΣC∞v
305 NeH+ neon hydrogen cation 1ΣC∞v
306 ArH+ Argon hydride cation 1ΣC∞v
307 KrH+ Protonated Krypton 1ΣC∞v
308 XeH+ Xenon, protonated 1ΣC∞v
309 H2Ar H2 Ar dimer 1ΣC∞v
310 Li2 Lithium diatomic 1ΣgD∞v
311 Li2- lithium diatomic anion 2ΣuD∞h
312 Li2+ lithium diatomic cation 2ΣgD∞h
313 NaLi lithium sodium 1ΣC∞v
314 NaLi- lithium sodium anion 2ΣC∞v
315 NaLi+ lithium sodium cation 2ΣC∞v
316 LiK Lithium Potassium 1ΣC∞v
317 Na2 Sodium diatomic 1ΣgD∞h
318 Na2- sodium diatomic anion 2ΣuD∞h
319 Na2+ sodium diatomic cation 2ΣgD∞h
320 NaK Sodium Potassium 1ΣC∞v
321 NaK+ Sodium Potassium diatomic cation 1
322 K2 Potassium diatomic 1ΣgD∞h
323 LiBe Lithium Beryllium 2ΣC∞v
324 LiMg Lithium magnesium 2ΣC∞v
325 NaBe Sodium Beryllium 2ΣC∞v
326 NaMg Sodium Magnesium 2ΣC∞v
327 Be2 Beryllium diatomic 1ΣgD∞h
328 Be2 Beryllium diatomic 3ΠgD∞h
329 Be2- Beryllium diatomic anion 2ΠuD∞h
330 Be2+ Beryllium diatomic cation 2ΣuD∞h
331 BeMg Beryllium Magnesium 1ΣC∞v
332 Mg2 Magnesium diatomic 1ΣgD∞h
333 Mg2- magnesium diatomic anion 2ΠUD∞h
334 Mg2+ magnesium diatomic cation 2ΣuD∞h
335 Ca2 Calcium diatomic 1ΣGD∞h
336 LiB Lithium boride 3ΠC∞v
337 LiAl Lithium Aluminum   
338 NaAl Sodium aluminum 1ΣC∞v
339 BeB Beryllium monoboride 2ΠC∞v
340 B2 Boron diatomic 3ΣgD∞h
341 B2 Boron diatomic 1ΣgD∞h
342 B2 Boron diatomic 5ΣuD∞h
343 B2- Boron diatomic anion 4ΣgD∞h
344 B2+ Boron diatomic cation 2ΠD∞h
345 BAl Boron Aluminum 3ΣC∞v
346 Al2 Aluminum diatomic 3ΣgD∞h
347 Al2 Aluminum diatomic 1ΣgD∞h
348 Al2- aluminum diatomic anion 4ΣgD∞h
349 Al2+ aluminum diatomic cation 2ΣgD∞h
350 BGa Boron Gallium 3ΣC∞v
351 AlGa Aluminum Gallium 3ΣC∞v
352 AlGa Aluminum Gallium 1ΣC∞v
353 Ga2 Gallium diatomic 3Piu 
354 HBBH Diborane(2) 3ΣGD∞h
355 LiBH4 Lithium borohydride 1A1C3v
356 B2H4 Diborane(4) D2d 1A1D2d
357 HBHHBH Diborane(4) C2V 1A1C2v
358 B2H6 Diborane 1AgD2h
359 B2H6+ Diborane cation   
360 Al2H6 dialane 1AGD2h
361 Ga2H6 digallane 1AGD2h
362 LiC Lithium Carbide 4ΣC∞v
363 BeC Beryllium Carbide 3Σ-C∞v
364 BeC Beryllium Carbide   
365 CaC Calcium monocarbide   
366 BC boron monocarbide 4Σ-C∞v
367 BC boron monocarbide 2ΠC∞v
368 BC- boron monocarbide anion 3ΠuC∞v
369 BC- boron monocarbide anion 1Σg+C∞v
370 BC+ boron monocarbide cation 3ΣC∞v
371 BC+ boron monocarbide cation 1ΣC∞v
372 AlC Aluminum carbide 4ΣC∞v
373 BSi Boron silicide 4ΣC∞v
374 BSi Boron silicide 2ΣC∞v
375 C2 Carbon diatomic 1Σg+D∞h
376 C2 Carbon diatomic 3ΠuD∞h
377 C2- carbon diatomic anion 2ΣgD∞h
378 C2+ carbon diatomic cation 4ΣgD∞h
379 C2+ carbon diatomic cation 2ΠD∞h
380 SiC silicon monocarbide 3ΣC∞v
381 SiC silicon monocarbide 1ΣC∞v
382 SiC- silicon monocarbide anion 2ΣgC∞v
383 SiC+ silicon monocarbide cation 2ΠC∞v
384 Si2 Silicon diatomic 3ΣgD∞h
385 Si2 Silicon diatomic 1ΣgD∞h
386 Si2- silcon diatomic anion 2ΣgD∞h
387 Si2+ silcon diatomic cation 2ΠD∞h
388 GeC Germanium monocarbide 1ΣC∞v
389 GeC Germanium monocarbide   
390 SiGe Silicon Germanium   
391 Ge2 Germanium diatomic 3ΣgD∞h
392 C2H Ethynyl radical 2ΣC∞v
393 C2H- Ethynyl anion 1ΣC∞v
394 C2H+ Ethynyl cation 3ΠC∞v
395 C2H+ Ethynyl cation 1ΣC∞v
396 ZnCH2 Zinc methylene 3B1C2v
397 ZnCH2 Zinc methylene 1A1C2v
398 ZnCH2 Zinc methylene 1A'Cs
399 C2H2 Acetylene 1ΣgD∞h
400 C2H2+ acetylene cation 2ΠuD∞h
401 C2H2+ acetylene cation   
402 CCH2 vinylidene 1A1C2v
403 CCH2 vinylidene 3B2C2v
404 H2CC- vinylidene anion   
405 HCCH- acetylene anion   
406 HCCH- acetylene anion   
407 Si2H2 disilyne   
408 Si2H2 disilyne   
409 Si2H2 disilyne   
410 Si2H2 disilyne   
411 CH3Li methyl lithium 1A1C3v
412 CuCH3 monomethyl copper 1A1C3v
413 ZnCH3 Zinc monomethyl 2A1C3v
414 CH2BH methyleneborane 1A1C2v
415 C2H3 vinyl 2A'Cs
416 C2H3- vinyl anion 1A'Cs
417 C2H3+ vinyl cation 1A1C2V bridging H
418 C2H3+ vinyl cation 1A1C2V HCCH2
419 C2H4 Ethylene 1AgD2h
420 C2H4- Ethylene anion 2B2gD2h
421 C2H4- Ethylene anion 2AgC2h
422 C2H4+ Ethylene cation 2B3uD2h
423 C2H4+ Ethylene cation 2B3D2
424 CH3CH methylmethylene 3A"Cs
425 CH2SiH2 silaethylene 1A1C2v
426 Si2H4 Disilene   
427 Si2H4 Disilene   
428 Si2H4 Disilene   
429 CH3BH2 methylborane 1A'Cs
430 C2H5 Ethyl radical 2A'Cs
431 C2H5- Ethyl anion 1A'Cs
432 C2H5+ Ethyl cation 1A1C2v
433 C2H6 Ethane 1A1gD3d
434 C2H6 Ethane 1A1'D3h
435 C2H6+ ethane cation 2BgC2h
436 C2H6+ ethane cation 2AgCi
437 CH3SiH3 methyl silane 1A1C3
438 Si2H6 disilane 1EuD3d
439 GeH3CH3 methyl germane 1A1C3v
440 C2H7+ Ethane, protonated 1AC2
441 C2H7+ Ethane, protonated 1A1gD3d
442 LiN Lithium Nitride 3ΣC∞v
443 LiN Lithium Nitride 1ΣC∞v
444 LiN+ Lithium Nitride cation 4ΣC∞v
445 LiP Lithium monophosphide   
446 LiP Lithium monophosphide   
447 BeN Beryllium mononitride 4ΣC∞v
448 BeN Beryllium mononitride 2ΠC∞v
449 BeN- Beryllium mononitride anion 1ΣC∞v
450 BeN+ Beryllium mononitride cation 3ΣC∞v
451 BeN+ Beryllium mononitride cation 1ΣC∞v
452 MgN Magnesium Nitride   
453 MgN Magnesium Nitride   
454 BN- boron nitride anion 2ΣC∞v
455 AlN- aluminum mononitride anion 2ΣC∞v
456 AlN+ aluminum mononitride cation 2ΠC∞v
457 BP Boron monophosphide 3ΠC∞v
458 BP Boron monophosphide 1ΣC∞v
459 AlP Aluminum monophosphide 3ΣC∞v
460 AlP Aluminum monophosphide 3ΠC∞v
461 AlP Aluminum monophosphide 1ΣC∞v
462 GaN Gallium mononitride 3ΠC∞v
463 GaN Gallium mononitride 1ΣC∞v
464 GaP Gallium monophosphide 3ΣC∞v
465 GaP Gallium monophosphide 1ΣC∞v
466 GaAs Gallium arsenide 3Π 
467 GaAs Gallium arsenide 1Σ 
468 BN boron nitride 3ΠC∞v
469 BN boron nitride 1ΣC∞v
470 BN+ boron nitride cation 2ΠC∞v
471 AlN Aluminum nitride 3ΠiC∞v
472 AlN Aluminum nitride 1ΣC∞v
473 CN Cyano radical 2ΣC∞v
474 CN- cyanide anion 1ΣC∞v
475 CN+ Cyano cation 1ΣC∞v
476 CP Carbon monophosphide 2ΣC∞v
477 CP- carbon monophosphide anion 1ΣC∞v
478 CP+ carbon monophosphide cation 3ΣC∞v
479 CP+ carbon monophosphide cation 1ΣC∞v
480 SiN Silicon nitride 2ΣC∞v
481 SiN- silicon mononitride anion 1ΣC∞v
482 SiN+ silicon mononitride cation 3ΠC∞v
483 SiP Silicon monophosphide 2ΠC∞v
484 SiP- Silicon monophosphide anion 1ΣC∞v
485 SiP+ Silicon monophosphide cation 3ΣC∞v
486 SiP+ Silicon monophosphide cation 1ΣC∞v
487 N2 Nitrogen diatomic 1ΣgD∞h
488 N2 Nitrogen diatomic   
489 N2- nitrogen diatomic anion 2ΠgD∞h
490 N2+ diatomic nitrogen cation 2ΣgD∞h
491 PN Phosphorus mononitride 1ΣC∞v
492 PN- phosphorus nitride anion 2ΠC∞v
493 PN+ phosphorus nitride cation 2ΠC∞v
494 P2 Phosphorus diatomic 1ΣgD∞h
495 P2- phosphorus diatomic anion 2ΠgD∞h
496 P2+ phosphorus diatomic cation 2ΠUD∞h
497 AsN Arsenic mononitride 1ΣC∞v
498 AsP Arsenic monophosphide 1ΣC∞v
499 As2 Arsenic diatomic 1ΣgD∞h
500 HNB hydrogen nitrogen boron 2ΣC∞v
501 HNC hydrogen isocyanide 1ΣC∞v
502 HCN Hydrogen cyanide 1ΣC∞v
503 HCN- Hydrogen cyanide anion 2A'Cs
504 HCN+ hydrogen cyanide cation 2ΠC∞v
505 HNC+ hydrogen isocyanide cation   
506 HCP Phosphaethyne 1ΣC∞v
507 HCP+ Phosphaethyne cation   
508 NNH Dinitrogen monohydride 2A'Cs
509 NNH+ Dinitrogen monohydride cation 1ΣC∞v
510 HPO Hydrogen phosphorus oxide 1A'Cs
511 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
512 LiNH2 lithium amide   
513 HBNH Boranimine 1ΣC∞v
514 CNH2 Aminomethylidyne radical 2B2C2v
515 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
516 H2CN Dihydrogen cyanide radical 2B2C2v
517 H2CN+ hydrocyanonium cation 1A1C2v
518 HCNH methyleneazane 2A'CS cis
519 HCNH methyleneazane 2A'CS trans
520 HCNH+ N-protonated HCN 1ΣC∞v
521 H2NN Isodiazene   
522 N2H2 (E)-diazene 1AgC2h
523 N2H2 (Z)-Diazene 1A1C2v
524 N2H2+ trans-diazene cation 2AGC2h
525 CH2NH Methanimine 1A'Cs
526 CH2NH+ Methanimine cation   
527 CHNH2 aminomethylene   
528 CHNH2+ Aminocarbene cation   
529 CH2PH Phosphaethene 1A'Cs
530 BH2NH2 Boranamine   
531 CH2NH2+ methyleneamine cation 1A1C2v
532 N2H4 Hydrazine 1AC2
533 N2H4+ hydrazine cation 2AGC2h
534 P2H4 Diphosphine 1AC2
535 CH3NH2 methyl amine 1A'Cs
536 CH3NH2+ methyl amine cation 2A'Cs
537 CH3PH2 Methyl phosphine 1A'Cs
538 SiH3NH2 Silane, amino   
539 N2H5+ protonated hydrazine 1A'Cs
540 BH3PH3 borane phosphine   
541 BH3NH3 borane ammonia 1A1C3v
542 CH3NH3 methyl ammonium radical 2A1C3v
543 CH3NH3+ protonated methylamine 1A1C3v
544 CH3PH3+ methyl phosphine, protonated 1A1C3v
545 NH3NH3 Ammonia Dimer 1AgC2h
546 NH3NH3 Ammonia Dimer 1A'Cs
547 N2H7+ ammonia ammonium dimer   
548 LiO lithium oxide 2ΣC∞v
549 LiO- lithium oxide anion 1ΣC∞v
550 LiO- lithium oxide anion 3ΣC∞v
551 LiO+ lithium oxide cation 3ΣC∞v
552 LiO+ lithium oxide cation 1ΣC∞v
553 LiS Lithium monosulfide 2ΠC∞v
554 LiS+ Lithium sulfide cation 3ΣC∞v
555 NaO sodium monoxide 2ΣC∞v
556 NaO- sodium oxide anion 1ΣC∞v
557 NaO+ sodium oxide cation 3ΣC∞v
558 KO Potassium monoxide 2ΣC∞v
559 KO+ Potassium monoxide cation 3ΣC∞v
560 NaS Sodium sulfide 2ΠC∞v
561 LiSe Lithium monoselenide   
562 BeO beryllium oxide 1ΣC∞v
563 BeO- Beryllium monoxide anion 2ΣC∞v
564 BeO+ Beryllium monoxide cation 2ΠC∞v
565 BeS beryllium sulfide 1ΣC∞v
566 MgO magnesium oxide 1Σ+C∞v
567 MgO- magnesium oxide anion 2ΣC∞v
568 MgO+ magnesium oxide cation 2ΠC∞v
569 CaO Calcium monoxide 1ΣC∞v
570 MgS magnesium sulfide 1ΣC∞v
571 MgS- magnesium sulfide anion 2ΣC∞v
572 MgS+ magnesium sulfide cation 2ΠC∞v
573 CaS Calcium sulfide 1ΣC∞v
574 ZnO zinc monoxide 1ΣC∞v
575 ZnS Zinc sulfide 1Σ+C∞v
576 BeS- Beryllium monosulfide anion 2ΣC∞v
577 BeS+ Beryllium monosulfide cation 2ΠC∞v
578 BO boron monoxide 2ΣC∞v
579 BO- boron monoxide anion 1ΣC∞v
580 AlO Aluminum monoxide 2ΣC∞v
581 AlO- Aluminum monoxide anion 1ΣC∞v
582 AlO+ aluminum monoxide cation 1ΣC∞v
583 BS boron sulfide 2ΣC∞v
584 BS- boron monosulfide anion 1ΣC∞v
585 BS+ boron monosulfide cation 1ΣC∞v
586 AlS Aluminum sulfide 2ΣC∞v
587 AlS- aluminum monosulfide anion 1ΣC∞v
588 AlS+ aluminum monosulfide cation 1ΣC∞v
589 ScO Scandium monoxide 2ΣC∞v
590 GaO Gallium monoxide 2ΣC∞v
591 GaS Gallium monosulfide   
592 BO+ boron monoxide cation 1ΣC∞v
593 CO Carbon monoxide 1ΣC∞v
594 CO Carbon monoxide 3ΠC∞v
595 CO- carbon monoxide anion 2ΠC∞v
596 CO+ carbon monoxide cation 2ΣC∞v
597 CS carbon monosulfide 1ΣC∞v
598 CS- carbon monosulfide anion 2ΠC∞v
599 CS+ carbon monosulfide cation 2ΣC∞v
600 SiO Silicon monoxide 1ΣC∞v
601 SiO- silicon monoxide anion 2ΠC∞v
602 SiO+ silicon monoxide cation 2ΣC∞v
603 SiS silicon monosulfide 1ΣC∞v
604 SiS- silicon monosulfide anion 2ΠC∞v
605 SiS+ silicon monosulfide cation 2ΣC∞v
606 TiO Titanium monoxide 3ΔC∞v
607 CSe Carbon monoselenide 1ΣC∞v
608 CSe- Carbon monoselenide anion 2ΠC∞v
609 GeO Germanium monoxide 1ΣC∞v
610 GeO+ Germanium monoxide cation 2ΣC∞v
611 GeS Germanium monosulfide 1ΣC∞v
612 SiSe Silicon Monoselenide   
613 SiSe+ Silicon Monoselenide cation   
614 GeSe Germanium monoselenide   
615 NO Nitric oxide 2ΠC∞v
616 NO- nitric oxide anion 3ΣC∞v
617 NO- nitric oxide anion 1ΔC∞v
618 NO+ nitric oxide cation 1ΣC∞v
619 NS Mononitrogen monosulfide 2ΠC∞v
620 NS- nitrogen sulfide anion 3ΣC∞v
621 NS- nitrogen sulfide anion 1ΣC∞v
622 NS+ nitrogen sulfide cation 1ΣC∞v
623 PO Phosphorus monoxide 2ΠC∞v
624 PO- phosphorus monoxide anion 3ΣC∞v
625 PO+ phosphorus monoxide cation 1ΣC∞v
626 PS phosphorus sulfide 2ΣC∞v
627 PS- phosphorus monosulfide anion 3ΣC∞v
628 PS- phosphorus monosulfide anion 1ΣC∞v
629 PS+ phosphorus monosulfide cation 1ΣC∞v
630 VO Vanadium monoxide 4Σ- 
631 AsO Arsenic monoxide 2ΠC∞v
632 NSe Nitrogen monoselenide 2ΠC∞v
633 AsS Arsenic monosulfide 2ΠC∞v
634 PSe Phosphorus monoselenide 2ΠC∞v
635 AsSe Arsenic monoselenide 2ΠC∞v
636 O2 Oxygen diatomic 3ΣgD∞h
637 O2 Oxygen diatomic 1ΔgD∞h
638 O2- oxygen diatomic anion 2ΠD∞h
639 O2-- dioxygen dianion   
640 O2+ diatomic oxygen cation 2ΠgD∞h
641 SO Sulfur monoxide 3ΣC∞v
642 SO Sulfur monoxide 1ΣC∞v
643 SO- sulfur monoxide anion 2ΠC∞v
644 SO+ sulfur monoxide cation 2ΠC∞v
645 S2 Sulfur diatomic 3ΣgD∞h
646 S2 Sulfur diatomic 1ΣD∞h
647 S2- sulfur diatomic anion 2ΠD∞h
648 SeO Selenium monoxide 3ΣC∞v
649 SeO Selenium monoxide 1?C∞v
650 SeO- selenium monoxide anion 2ΠC∞v
651 SeO+ selenium monoxide cation 2ΠC∞v
652 SeS Selenium monosulfide 3ΣC∞v
653 SeS- selenium monosulfide anion 2ΠC∞v
654 SeS+ selenium monosulfide cation 2ΠC∞v
655 TeO Tellurium monoxide   
656 Se2 Selenium diatomic 3ΣgD∞h
657 Se2 Selenium diatomic 1Σg+D∞h
658 Se2- selenium diatomic anion 2ΠD∞h
659 Se2+ selenium diatomic cation 2ΠgD∞h
660 Te2 Tellurium diatomic   
661 LiOH lithium hydroxide 1ΣC∞v
662 NaOH sodium hydroxide 1ΣC∞v
663 KOH Potassium hydroxide 1ΣC∞v
664 BeOH beryllium monohydroxide 2A'Cs
665 BeOH beryllium monohydroxide 2ΣC∞v
666 MgOH magnesium hydroxide 2A'Cs
667 CaOH Calcium monohydroxide 2Σ+C∞v
668 HBO Boron hydride oxide 1ΣC∞v
669 HBS hydrogen boron sulfide 1ΣC∞v
670 COH Hydroxymethylidyne   
671 COH+ Carbon Monoxide, protonated 1ΣC∞v
672 HCO Formyl radical 2A'Cs
673 HCO- formyl anion 1A'Cs
674 HCO+ Formyl cation 1ΣC∞v
675 HCS Thioformyl radical 2A'Cs
676 HCS- Thioformyl anion 1A'Cs
677 HCS+ Thioformyl cation 1ΣC∞v
678 HNO Nitrosyl hydride 1A'Cs
679 HNO- Nitrosyl hydride anion 2A"Cs
680 HNO+ Nitrosyl hydride cation 2A'Cs
681 NOH Hydroxyimidogen 3A"Cs
682 NOH+ O-protonated nitric oxide 2A'Cs
683 HNS Sulfur imide 1A'Cs
684 HNS- Sulfur imide anion 2ACs
685 HO2 Hydroperoxy radical 2A"Cs
686 HO2- Hydroperoxy anion 1A'Cs
687 HO2+ Hydroperoxy cation 3A"Cs
688 HO2+ Hydroperoxy cation 1A'Cs
689 HSO+ Sulfur Monoxide, S-protonated   
690 SOH Sulfur Hydroxide   
691 SOH+ Sulfur Monoxide, protonated   
692 HS2 Thiosulfeno radical 2A"Cs
693 H2CO Formaldehyde 1A1C2v
694 H2CO- formaldehyde anion 2A'Cs
695 H2CO- formaldehyde anion   
696 H2CO+ formaldehyde cation 2B2C2v
697 HOCH hydroxycarbene 1A'CS trans
698 HOCH hydroxycarbene 1A'CS cis
699 H2CS Thioformaldehyde 1A1C2v
700 H2CS- thioformaldehyde anion   
701 H2CS- thioformaldehyde anion   
702 H2CS+ thioformaldehyde cation 2B2C2v
703 H2CSe Selenoformaldehyde   
704 H2NO nitroxide 2B1C2v
705 H2NO nitroxide 2A'Cs
706 H2O2 Hydrogen peroxide 1AC2
707 H2O2 Hydrogen peroxide 1AgC2h
708 H2O2+ Hydrogen peroxide cation 2BgC2h
709 H2O2+ Hydrogen peroxide cation 2A1C2v
710 H2OO water oxide   
711 HOSH hydrogen thioperoxide   
712 H2S2 Disulfane 1AC2
713 H2S2+ hydrogen disulfide cation 2BgC2h
714 H2Se2 hydrogen diselenide   
715 CH2OH Hydroxymethyl radical 2AC1
716 CH2OH+ hydroxymethyl cation 1A'Cs
717 CH3O Methoxy radical 2A'C1
718 CH3O- methoxy anion 1A1C3v
719 CH3O+ Methoxy cation 3A1C3v
720 CH3S thiomethoxy 2A'C3v
721 H2CSH+ Thioformaldehyde, protonated 1A'Cs
722 NH2OH hydroxylamine 1A'Cs
723 NH2OH+ Hydroxylamine cation   
724 NH3O Ammonia Oxide 1A1C3v
725 H2POH Phosphinous acid 1A1'CS trans
726 H2POH Phosphinous acid 1A1'CS cis
727 H3PO Phosphine oxide 1A1C3v
728 NH2SH Thiohydroxylamine   
729 NH2SH Thiohydroxylamine   
730 NH3S sulfidoazane   
731 H3O2+ hydrogen peroxide, protonated 1A'Cs
732 CH3OH Methyl alcohol 1A'Cs
733 CH3OH- Methyl alcohol anion 2A'Cs
734 CH3OH- Methyl alcohol anion 2A'CS eclipsed
735 CH3OH+ Methyl alcohol cation 2A"Cs
736 CH3OH+ Methyl alcohol cation 2AC1
737 CH3SH Methanethiol 1A'Cs
738 CH3SH+ Methanethiol cation 2A"Cs
739 SiH3OH silanol   
740 CH3SeH Methane selenol 1A'Cs
741 NH2OH2+ protonated hydroxylamine   
742 NH3OH+ N-protonated hydroxylamine   
743 H2OH2O water dimer 1A'Cs
744 CH3OH2+ Methanol, protonated 1A'Cs
745 CH3SH2+ protonated methylsulfide 1A'Cs
746 H2ONH3 Water Ammonia Dimer 1A'C1
747 H5O2+ Dihydroxonium ion 1AC2
748 LiF lithium fluoride 1ΣC∞v
749 LiCl lithium chloride 1ΣC∞v
750 LiCl- lithium chloride anion 2ΣC∞v
751 LiCl+ lithium chloride cation 2ΠC∞v
752 NaF sodium fluoride 1ΣC∞v
753 NaF- sodium fluoride anion 2ΣC∞v
754 NaF+ sodium fluoride cation 2ΣC∞v
755 KF Potassium Fluoride 1ΣC∞v
756 NaCl Sodium Chloride 1ΣC∞v
757 NaCl- sodium chloride anion 2ΣC∞v
758 NaCl+ sodium chloride cation 2ΠC∞v
759 KCl Potassium Chloride 1ΣC∞v
760 CuF Copper monofluoride 1ΣC∞v
761 LiBr Lithium Bromide 1ΣC∞v
762 LiBr- lithium bromide anion 2ΣC∞v
763 LiBr+ lithium bromide cation 2ΠC∞v
764 CuCl Copper monochloride 1ΣC∞v
765 NaBr Sodium Bromide 1ΣC∞v
766 NaBr- sodium bromide anion 2ΣC∞v
767 NaBr+ sodium bromide cation 2ΠC∞v
768 KBr Potassium Bromide 1ΣC∞v
769 LiI Lithium Iodide   
770 NaI Sodium Iodide   
771 LiF- lithium fluoride anion 2ΣC∞v
772 LiF+ lithium fluoride cation 2ΠC∞v
773 BeF Beryllium monofluoride 2ΣC∞v
774 BeF- Beryllium monofluoride anion 1ΣC∞v
775 BeF+ Beryllium monofluoride cation 1ΣC∞v
776 BeCl beryllium monochloride 2ΣC∞v
777 MgF Magnesium monofluoride 2ΣC∞v
778 MgF- magnesium fluoride anion 1ΣC∞v
779 MgF+ magnesium fluoride cation 1ΣC∞v
780 CaF Calcium monofluoride 2ΣC∞v
781 MgCl magnesium monochloride 2ΣC∞v
782 MgCl- magnesium monochloride anion 1ΣC∞v
783 MgCl+ magnesium monochloride cation 1ΣC∞v
784 CaCl calcium monochloride 2ΣC∞v
785 TiCl Titanium Monochloride 4ΣC∞v
786 ZnF Zinc monofluoride 2ΣC∞v
787 ZnCl Zinc monochloride 2ΣC∞v
788 CaBr Calcium monobromide   
789 BeCl- beryllium monochloride anion 1ΣC∞v
790 BeCl+ beryllium monochloride cation 1ΣC∞v
791 BF Boron monofluoride 1ΣC∞v
792 BF- Boron monofluoride anion 2ΠC∞v
793 BF+ Boron monofluoride cation 2ΣC∞v
794 AlF Aluminum monofluoride 1Σ+C∞v
795 AlF- Aluminum monofluoride anion 2ΠC∞v
796 AlF+ Aluminum monofluoride cation 2ΣC∞v
797 BCl boron monochloride 1ΣC∞v
798 BCl- boron monochloride anion 2ΠC∞v
799 BCl+ boron monochloride cation 2ΣC∞v
800 AlCl Aluminum monochloride 1ΣC∞v
801 AlCl- aluminum monochloride anion 2ΠC∞v
802 AlCl+ aluminum monochloride cation 2ΣC∞v
803 ScF Scandium monofluoride 1ΣC∞v
804 BBr Boron monobromide 1ΣC∞v
805 GaF Gallium monofluoride 1ΣC∞v
806 GaF+ Gallium monofluoride cation 2ΣC∞v
807 AlBr Aluminum monobromide   
808 GaCl Gallium monochloride 1ΣGC∞v
809 GaCl+ Gallium monochloride cation 2ΣC∞v
810 AlI Aluminum monoiodide   
811 GaBr Gallium monobromide   
812 CF Fluoromethylidyne 2ΠC∞v
813 CF- carbon monofluoride anion 3ΣC∞v
814 CF- carbon monofluoride anion 1ΣC∞v
815 CF+ carbon monofluoride cation 1ΣC∞v
816 CCl carbon monochloride 2ΠC∞v
817 CCl- carbon monochloride anion 3ΣC∞v
818 CCl+ carbon monochloride cation 1ΣC∞v
819 SiF silicon monofluoride 2ΠC∞v
820 SiF- silicon monofluoride anion 3ΣC∞v
821 SiF+ silicon monofluoride cation 1ΣC∞v
822 SiCl Clorosilylidyne 2ΠC∞v
823 SiCl- silicon monochloride anion 3ΣC∞v
824 SiCl+ silicon monochloride cation 1ΣC∞v
825 CBr Carbon monobromide 2ΠC∞v
826 GeF Germanium monofluoride 2ΠC∞v
827 GeF+ Germanium monofluoride cation 1ΣC∞v
828 GeCl Germanium monochloride 2ΠC∞v
829 GeCl+ Germanium monochloride cation   
830 SiBr Silicon monobromide 2ΠC∞v
831 SiBr+ Silicon monobromide cation   
832 NF nitrogen fluoride 3ΣC∞v
833 NF nitrogen fluoride 1ΣC∞v
834 NF- nitrogen monofluorine anion 2ΠC∞v
835 NF+ nitrogen monofluoirde cation 2ΠC∞v
836 NCl nitrogen monochloride 3ΣC∞v
837 NCl nitrogen monochloride 1ΣC∞v
838 NCl- nitrogen monochloride anion 2ΠC∞v
839 NCl+ nitrogen monochloride cation 2ΠC∞v
840 PF phosphorus monofluoride 3ΣC∞v
841 PF phosphorus monofluoride 1ΔC∞v
842 PF- phosphorus monofluoride anion 2ΠC∞v
843 PF+ phosphorus monofluoride cation 2ΠC∞v
844 PCl phosphorus chloride 3ΣC∞v
845 PCl phosphorus chloride 1ΣC∞v
846 PCl- phosphorus monochloride anion 2ΠC∞v
847 PCl+ phosphorus monochloride cation 2ΠC∞v
848 AsF Arsenic monofluoride 3ΣC∞v
849 AsF Arsenic monofluoride 1ΔC∞v
850 NBr nitrogen monobromide 3Σ-C∞v
851 AsCl Arsenic monochloride 3ΣC∞v
852 PBr Phosphorus monobromide   
853 FO Oxygen monofluoride 2ΠC∞v
854 FO- flourine oxide anion 1ΣC∞v
855 FO+ fluorine monoxide cation 3ΣC∞v
856 ClO Monochlorine monoxide 2ΠC∞v
857 ClO- chlorine monoxide anion 1ΣC∞v
858 ClO+ chlorine monoxide cation 3ΣC∞v
859 ClO+ chlorine monoxide cation 1ΣC∞v
860 SF Monosulfur monofluoride 2ΠC∞v
861 SF- sulfur monofluoride anion 1ΣC∞v
862 SF+ sulfur monofluoride cation 3ΣC∞v
863 SF+ sulfur monofluoride cation 1ΣC∞v
864 SCl sulfur monochloride 2ΠC∞v
865 SCl- sulfur monochloride anion 1ΣC∞v
866 SCl+ sulfur monochloride cation 3ΣgC∞v
867 SCl+ sulfur monochloride cation 1ΣC∞v
868 BrO Bromine monoxide 2ΠC∞v
869 BrO- Bromine monoxide anion 1ΣC∞v
870 BrO+ Bromine monoxide cation   
871 SeF Selenium monofluoride 2ΠC∞v
872 SBr Sulfur monobromide radical   
873 SBr+ Sulfur monobromide cation   
874 SeCl Selenium monochloride 2ΠC∞v
875 IO Iodine monoxide   
876 SeBr Selenium monobromide   
877 BrCl Bromine monochloride 1ΣC∞v
878 F2 Fluorine diatomic 1ΣgD∞h
879 F2- flourine diatomic anion 2ΣuD∞h
880 F2+ flourine diatomic cation 2ΠgD∞h
881 ClF Chlorine monofluoride 1Σ+C∞v
882 ClF- clorine monofluoride anion 2ΣC∞v
883 ClF+ clorine monofluoride cation 2ΠC∞v
884 Cl2 Chlorine diatomic 1ΣgD∞h
885 Cl2- chlorine diatomic anion 2ΣuD∞h
886 Cl2+ chlorine diatomic cation 2ΠgD∞h
887 BrF Bromine monofluoride 1ΣC∞v
888 BrF- bromine fluoride anion 2ΣC∞v
889 BrF+ bromine fluoride cation 2ΠC∞v
890 BrCl- bromine chloride anion 2ΣC∞v
891 BrCl+ bromine chloride cation 2ΠC∞v
892 IF Iodine monofluoride 1ΣC∞v
893 Br2 Bromine diatomic 1ΣgD∞h
894 Br2- bromine diatomic anion 2ΣuD∞h
895 Br2+ bromine diatomic cation 2ΠgD∞h
896 ICl Iodine monochloride 1ΣC∞v
897 IBr Iodine monobromide 1ΣC∞v
898 I2 Iodine diatomic 1ΣgD∞h
899 I2+ Iodine diatomic cation 2ΠgD∞v
900 HCF Fluoromethylene 1A'Cs
901 HCF Fluoromethylene 3A"Cs
902 HCCl Chloromethylene 1A'Cs
903 HCCl Chloromethylene 3A"Cs
904 HSiF fluorosilylene   
905 HSiCl Chlorosilylene   
906 HSiBr monobromosilylene   
907 CHBr bromomethylene 1A'Cs
908 CHBr bromomethylene 3A"Cs
909 HOF Hypofluorous acid 1A'Cs
910 DOCl Hypochlorous acid-d 1A'Cs
911 HOCl hypochlorous acid 1A'Cs
912 HOCl+ hypochlorous acid cation   
913 HOBr Hypobromous acid 1A'Cs
914 HOBr+ Hypobromous acid cation 2A"Cs
915 HOI Hypoiodous acid   
916 F2H+ Fluorine, protonated 1A'Cs
917 FHF- Hydrogen difluoride anion 1ΣgD∞h
918 ClFH+ Chlorine fluoride, F-protonated   
919 FClH+ Chlorine fluoride, Cl-protonated   
920 Cl2H+ Chlorine, protonated 1A'Cs
921 CH2Br bromomethyl radical 2A'Cs
922 CH2Br bromomethyl radical   
923 CH2F fluoromethyl radical 2ACs
924 CH2F+ fluoromethyl cation   
925 CH2Cl+ chloromethyl cation   
926 CH2Cl chloromethyl radical 2A'Cs
927 CH2Cl chloromethyl radical 2B1C2v
928 NH2F monofluoroamine 1A'Cs
929 NH2Cl chloramine 1A'Cs
930 H2F2 Hydrogen fluoride dimer 1AgCs
931 CH3F+ methyl fluoride cation   
932 CD3F methylfluoride-d3 1A1C3v
933 CH3F Methyl fluoride 1A1C3v
934 CD3Cl methyl chloride d3 1A1C3v
935 CH3Cl Methyl chloride 1A1C3v
936 CH3Cl+ Methyl chloride cation   
937 SiH3F monofluorosilane 1A1C3v
938 SiH3Cl chlorosilane 1A1C1
939 CH3Br methyl bromide 1A1C3v
940 GeH3F monofluorogermane   
941 GeH3Cl monochlorogermane   
942 SiH3Br bromosilane 1A1C3v
943 CH3I methyl iodide 1A1C3v
944 SiH3I Silyl Iodide   
945 NH3Cl+ protonated monochloroammonia   
946 CH3ClH+ methyl chloride, protonated   
947 NH4Cl Ammonium chloride   
948 LiNe+ Lithium Neon cation   
949 Ne2 Neon diatomic 1ΣgD∞h
950 Ne2+ Neon diatomic cation 2ΣuD∞h
951 Ar2 Argon diatomic 1SgD∞h
952 Ar2+ Argon diatomic cation 2ΣuD∞h
953 Li3 Lithium trimer 2B2C2v
954 Li3+ Lithium trimer cation 1A1'D3h
955 C3 carbon trimer 1ΣgD∞h
956 C3 carbon trimer 1A1C2v
957 C3+ carbon trimer cation 2ΣuD∞h
958 SiC2 Silicon dicarbide   
959 C3H3 cyclopropenyl radical 2A'Cs
960 C3H3 Propargyl radical 2B1Cs
961 C3H3- Propargyl anion 1A'Cs
962 C3H3+ cyclopropenyl cation 1A1D3h
963 C3H3+ Propargyl cation 1A1C2v
964 C3H4 cyclopropene 1A1C2v
965 CH2CCH2 allene 1A1D2d
966 CH3CCH propyne 1A'C3v
967 C3H5 Allyl radical 2A2C2v
968 C3H5+ Allyl cation 1A1C2v
969 CH3CHCH 1-propenyl radical 2A'Cs
970 Zn(CH3)2 dimethyl zinc 1A1'D3h
971 Zn(CH3)2 dimethyl zinc 1A1GD3d
972 C3H6 Cyclopropane 1A1'D3h
973 CH2CHCH3 Propene 1A'Cs
974 C3H7 n-Propyl radical 2A"C1
975 C3H7+ cyclopropane, protonated   
976 CH3CHCH3 Isopropyl radical 2AC2
977 CH3CHCH3+ Isopropyl cation 1AC2
978 C3H8 Propane 1A1C2v
979 SiH2(CH3)2 dimethylsilane 1A1C2v
980 Si3H8 trisilane   
981 LiCN lithium cyanide 1ΣC*V LiCN
982 LiCN lithium cyanide 1A'Cs
983 LiCN lithium cyanide 1ΣC*V LiNC
984 NaCN Sodium Cyanide 1ΣC∞v
985 NaCN Sodium Cyanide 1ACs
986 NaCN Sodium Cyanide 1ΣC∞v
987 KCN Potassium cyanide 1ΣC∞v
988 KCN Potassium cyanide 1ΣC∞v
989 KCN Potassium cyanide 1A'Cs
990 ZnCN Zinc monocyanide 2ΣC∞v
991 ZnNC Zinc isocyanide 2ΣC∞v
992 AlCN Aluminum monocyanide   
993 AlNC Aluminum isocyanide   
994 CN2 3H-Diazirin-3-ylidene 1A1C2v
995 CNN Diazocarbene   
996 NCN Cyanoimidogen 3ΣgD∞h
997 NCN Cyanoimidogen 1ΣgD∞h
998 N3 azide radical 2ΠgD∞h
999 N3- azide anion 1ΣGD∞h
1000 N3+ azide cation 3ΣgD∞h
1001 N3+ azide cation 3ΣC∞v
1002 HCCN cyanomethylene 3A"Cs
1003 HCCN cyanomethylene 3ΣC∞v
1004 HCCN cyanomethylene   
1005 HN3 hydrogen azide 1A'Cs
1006 HN3+ Hydrazoic acid cation   
1007 HNCNH diiminomethane 1AC2
1008 CH2N2 diazirine 1A1C2v
1009 CH2NN diazomethane 1A1C2v
1010 NH2CN cyanamide 1A1C2v
1011 HNNNH+ 1,2-Triazadienium   
1012 NH2NN+ hydrazoic acid, protonated   
1013 CH3CN Acetonitrile 1A1C3v
1014 CH3CN- acetonitrile anion 2EC3v
1015 CH3CN- acetonitrile anion 2A'Cs
1016 CH3CN+ Acetonitrile cation 2EC3v
1017 CH3CN+ Acetonitrile cation 2A"Cs
1018 CH3NC methyl isocyanide 1A1C3v
1019 CHNCH2 2H-Azirine   
1020 CHNHCH 1H-Azirine   
1021 H2CCNH Ethenimine   
1022 H2CNCH methyleneaminomethylene   
1023 HCCNH2 Ethynamine   
1024 HCNCH2+ 2H-Azirine cation   
1025 HNCNH2+ diiminomethane, protonated 1A'Cs
1026 NCNH3+ Cyanamide, protonated 1A1C3v
1027 NH2CNH+ cyanamide, cn protonated   
1028 NH3CN+ cyanamide, amine protonated   
1029 CH2CHNH vinylazine 2A"CS cis
1030 CH2CHNH vinylazine 2A"CS trans
1031 CH3CHN methylmethaniminyl radical 2A'Cs
1032 NHCHNH2 aminomethanimine 1AC1
1033 C2H5N Aziridine 1A'C1
1034 CH2CHNH2 aminoethene 1AC1
1035 CH2NCH3 N-methylmethanimine 1A'Cs
1036 CH3CHNH ethanimine 1A'CS NH up
1037 CH3CHNH ethanimine 1A'CS NH down
1038 C2H5NH+ Protonated Aziridine 1A1C2v
1039 C2H6N+ aziridine, protonated 1A1C2v
1040 NH2CH2NH2 diaminomethane 1A1C2v
1041 CH3CH2NH2 Ethylamine 1A'Cs
1042 CH3CH2NH2 Ethylamine   
1043 CH3NHCH3 Dimethylamine 1A'Cs
1044 CH3PHCH3 dimethylphosphine 1A'Cs
1045 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1046 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1047 Li2O dilithium oxide 1ΣgD∞h
1048 Li2O+ dilithium oxide cation 2ΠD∞h
1049 Li2S dilithium sulfide 1ΣGD∞h
1050 Li2S dilithium sulfide 1A1C2v
1051 Na2O disodium monoxide 1ΣgLinear
1052 Na2O disodium monoxide 1A1C2v
1053 Na2S Sodium sulfide   
1054 Na2S Sodium sulfide   
1055 LiO2 Lithium dioxide   
1056 NaO2 Sodium superoxide   
1057 CCO Dicarbon monoxide 3ΣC∞v
1058 CCO Dicarbon monoxide 1ΠC∞v
1059 CNO- fulminate 1ΣC∞v
1060 NCO isocyanato radical 2ΠC∞v
1061 NCO- cyanate 1ΣC∞v
1062 SCN thiocyanato radical 2ΠC∞v
1063 SCN- thiocyanide anion 1ΣC∞v
1064 BO2 Boron dioxide 2A'D∞h
1065 BO2- Boron dioxide anion 1ΣgD∞h
1066 BO2+ Boron dioxide cation 3ΣgD∞h
1067 N2O Nitrous oxide 1ΣC∞v
1068 N2O- Nitrous oxide anion 2A'Cs
1069 N2O+ Nitrous oxide cation 2ΠC∞v
1070 NNS Nitrogen sulfide 1ΣC∞v
1071 PPO Phosphorus oxide phosphide 1ΣC∞v
1072 CO2 Carbon dioxide 1ΣgD∞h
1073 CO2- Carbon dioxide anion 2A1C2v
1074 CO2+ Carbon dioxide cation 2ΠgD∞h
1075 CO2+ Carbon dioxide cation 2ΠC∞v
1076 OCS Carbonyl sulfide 1ΣC∞v
1077 OCS+ Carbonyl sulfide cation 2ΠC∞v
1078 SiO2 silicon dioxide 1ΣgD∞h
1079 CS2 Carbon disulfide 1ΣgD∞h
1080 CS2- Carbon disulfide anion 2A1C2v
1081 CS2+ Carbon disulfide cation 2ΠD∞h
1082 TiO2 Titanium dioxide 1A1C2v
1083 SiS2 Silicon disulfide 1ΣGD∞h
1084 GeO2 Germanium dioxide 1ΣgD∞h
1085 OCSe Carbonyl selenide 1ΣC∞v
1086 SCSe Carbon sulfide selenide   
1087 GeS2 Germanium disulfide 1ΣGD∞h
1088 CSe2 Carbon diselenide 1A1D∞h
1089 SCTe Carbon sulfide Telluride   
1090 NO2 Nitrogen dioxide 2A1C2v
1091 NO2- Nitrogen dioxide anion 1A1C2v
1092 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1093 NSO sulfinyl amidogen   
1094 PO2 Phosphorus dioxide 2A1C2v
1095 PO2- Phosphorus dioxide anion 1A1C2v
1096 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1097 SNO Nitrogen oxide sulfide   
1098 AsO2 Aresenic dioxide 2A1C2v
1099 O3 Ozone 1A1Cs
1100 O3- Ozone anion 2B1C2v
1101 O3+ Ozone cation 2A1C2v
1102 SO2 Sulfur dioxide 1A1C2v
1103 SO2- Sulfur dioxide anion 2B1C2v
1104 SO2+ Sulfur dioxide cation 2A1C2v
1105 SSO Disulfur monoxide 1A'Cs
1106 S3 Sulfur trimer 1A1C2v
1107 S3 Sulfur trimer   
1108 S3- Sulfur trimer anion 2B1C2v
1109 S3+ Sulfur trimer cation 2B2C2v
1110 SeO2 Selenium dioxide 1A1C2v
1111 SeO2+ Selenium dioxide cation 2A1C2v
1112 TeO2 Tellurium Dioxide   
1113 HCCO ketenyl radical 2ΠC∞v
1114 HCCO ketenyl radical 2A"Cs
1115 HCNO fulminic acid 1ΣC∞v
1116 HCNO fulminic acid 1A'Cs
1117 HNCO Isocyanic acid 1A'Cs
1118 HOCN cyanic acid 1A'Cs
1119 HNCS Isothiocyanic acid   
1120 HNCS Isothiocyanic acid   
1121 HSCN thiocyanic acid 1A'Cs
1122 HCO2- formate anion 1A1C2v
1123 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1124 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1125 HCOO formate neutral radical 2A'Cs
1126 HOCO Hydrocarboxyl radical 1A'cis
1127 HOCO Hydrocarboxyl radical 1A'trans
1128 HOCO+ Hydrocarboxyl cation 1A'Cs
1129 HNO2 Nitrous acid 1A'Cs
1130 HNO2+ nitrous acid cation 2A'Cs
1131 O3H+ protonated ozone 1A'Cs
1132 O3H+ protonated ozone   
1133 SO2H+ protonated sulfur dioxide 1A'Cs
1134 C2H2O Oxirene 1A1C2v
1135 CH2CO Ketene 1A1C2v
1136 CH2CO+ Ketene cation 2B1C2v
1137 HCCOH ethynol 1A'Cs
1138 CH2CS Thioketene   
1139 Be(OH)2 Beryllium hydroxide   
1140 Be(OH)2 Beryllium hydroxide   
1141 Be(OH)2 Beryllium hydroxide   
1142 Mg(OH)2 Magnesium dihydroxide 1AC2
1143 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1144 NH2NO Nitrosamide 1AC1
1145 CH2O2 Dioxirane 1A1C2v
1146 H2COO Dioxymethyl radical 2A'Cs
1147 H2COO+ dioxymethyl cation 2A'Cs
1148 HCOOH Formic acid 1A'Cs
1149 HCOOH Formic acid   
1150 H2O3 Hydrogen trioxide 1AC2
1151 HSSSH trisulfane 1AC2
1152 HSSSH trisulfane 1A'Cs
1153 NaOCH3 Sodium methoxide 1A1C3v
1154 CH2BOH hydroxy(methylene)borane 1A'Cs
1155 BH3CO Borane carbonyl 1A1C3v
1156 CH3BO Borane, methyloxo- 1A1C3v
1157 CH2CHO Vinyloxy radical 2A"Cs
1158 CH2COH+ ketene, protonated   
1159 CH3CO Acetyl radical 2A'Cs
1160 CH3CO+ acetyl cation 1A1C3v
1161 CH2NOH formaldoxime 1A'Cs
1162 CH3NO nitrosomethane 1A'Cs
1163 CHONH2 formamide 1A'Planar
1164 CHONH2 formamide 1ANon-Planar
1165 CNOH3 1,2-oxaziridine 1AC1
1166 HOCHNH hydroxymethylimine 1A'CS H all up
1167 HOCHNH hydroxymethylimine 1A'CS OH down
1168 HOCHNH hydroxymethylimine 1A'CS CH up
1169 CHSNH2 thioformamide   
1170 NHCHSH Methanimidothioic acid   
1171 CH2OOH CH2OOH radical 2AC1
1172 CH3OO methylperoxy radical 2A"Cs
1173 CH3OO- methylperoxy anion 1A'Cs
1174 CH3OO+ methylperoxy cation 1A'Cs
1175 C2H4O Ethylene oxide 1A1C2v
1176 C2H4O+ ethylene oxide cation   
1177 CH2CHOH ethenol 1A'Cs
1178 CH3CHO Acetaldehyde 1A'Cs
1179 CH3CHO+ acetaldehyde cation   
1180 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1181 C2H4S Thiirane 1A1C2v
1182 CH2CHSH Ethenethiol   
1183 CH3CHS Thioacetaldehyde 1A'C1
1184 H2CONH2+ protonated formamide 1A'Cs
1185 NH2CHOH+ Formamide, O-protonated   
1186 CH2(OH)2 methanediol 1AC2
1187 CH3OOH Methyl peroxide 1AC1
1188 CH3SSH Hydrogen methyl disulfide   
1189 HSCH2SH Methanedithiol   
1190 H2OH2CO water formaldehyde dimer 1AC1
1191 C2H4OH+ ethylene oxide, protonated 1A'Cs
1192 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1193 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1194 CH3CH2O Ethoxy radical 2A'Cs
1195 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1196 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1197 CH3OCH2 methoxymethyl radical 2AC1
1198 NH2CH2OH aminomethanol   
1199 CH3CH2OH Ethanol 1A'Cs
1200 CH3OCH3 Dimethyl ether 1A1C2v
1201 CH3CH2SH ethanethiol 1A'Cs
1202 CH3CH2SH ethanethiol 1AC1
1203 CH3SCH3 Dimethyl sulfide 1A1C2v
1204 CH3SCH3+ dimethyl sulfide cation   
1205 CH3SeCH3 dimethylselenide 1A1C2v
1206 CH3OHH2O methanol water dimer 1A'C1
1207 H2OCH3OH water methanol dimer 1AC1
1208 CuF2 Copper difluoride 2ΠgD∞h
1209 ZnF2 Zinc difluoride 1ΣGD∞h
1210 CNF iso cyanogen fluoride 1ΣC∞v
1211 FCN Cyanogen fluoride 1ΣC∞v
1212 ClCN chlorocyanogen 1ΣC∞v
1213 BrCN Cyanogen bromide 1ΣC∞v
1214 ICN Cyanogen iodide 1ΣC∞v
1215 FBO Boron monofluoride monoxide   
1216 BeF2 Beryllium fluoride 1ΣgD∞h
1217 MgF2 Magnesium fluoride 1ΣgD∞h
1218 BeCl2 Beryllium chloride 1ΣgD∞h
1219 MgCl2 Magnesium dichloride 1ΣgC2v
1220 CaCl2 Calcium Chloride 1ΣgD∞h
1221 ZnCl2 Zinc dichloride 1ΣGD∞h
1222 ZnCl2 Zinc dichloride 1A1C2v
1223 BeBr2 Beryllium bromide   
1224 CaBr2 Calcium dibromide   
1225 FCO Carbonyl fluoride 2A'Cs
1226 FCO+ Carbonyl fluoride cation 1ΣC∞v
1227 ClCO carbonyl monochloride 2A'Cs
1228 BF2 Boron difluoride radical 2A1C2v
1229 FNO Nitrosyl fluoride 1A'Cs
1230 ClNO Nitrosyl chloride 1A'Cs
1231 FNS Thionitrosyl fluoride 1A'Cs
1232 FSN Thiazyl fluoride 1A'Cs
1233 OPCl Phosphorus oxychloride   
1234 BrNO Nitrosyl bromide 1A'Cs
1235 INO Nitrosyl iodide 1A'Cs
1236 CF2 Difluoromethylene 1A1D∞h
1237 CF2 Difluoromethylene 3B1C2v
1238 CF2- Difluoromethylene anion 2B1C2v
1239 CF2+ Difluoromethylene cation 2A1C2v
1240 CFCl chlorofluoromethylene 1A'Cs
1241 SiF2 Silicon difluoride 1A1C2v
1242 SiF2 Silicon difluoride 3B1C2v
1243 SiF2+ Silicon difluoride cation 2A1C2v
1244 CCl2 dichloromethylene 1A1C2v
1245 CCl2- dichloromethylene anion 2B1C2v
1246 CCl2+ dichloromethylene cation 2A1C2v
1247 SiCl2 Dichlorosilylene 1A1C2v
1248 GeF2 Germanium difluoride 1A1C2v
1249 GeCl2 Germanium dichloride 1A1C2v
1250 CBr2 dibromomethylene 1A1C2v
1251 CBr2 dibromomethylene 3B1C2v
1252 FOO Dioxygen monofluoride radical 2A"Cs
1253 FOO+ Fluorine dioxide cation   
1254 ClOO+ chloroperoxy cation 1A'Cs
1255 OClO Chlorine dioxide 2B1D∞h
1256 OClO- Chlorine dioxide anion 1A'Cs
1257 OClO+ Chlorine dioxide cation 1A1C2v
1258 ClSO Sulfur chloride oxide 2A"Cs
1259 ClS2 Sulfur chloride 2A"Cs
1260 BrOO Bromine dioxide   
1261 OBrO Bromine dioxide radical 2B1C2v
1262 NF2 Difluoroamino radical 2B1C2v
1263 NF2+ Difluoroamino cation 1A1C2v
1264 PF2 Phosphorus difluoride   
1265 PF2+ Phosphorus difluoride cation   
1266 FClO chlorosyl fluoride 1A'Cs
1267 F2O Difluorine monoxide 1A1C2v
1268 ClOF Chlorine hypofluorite 1A'Cs
1269 SF2 sulfur difluoride 1A1C2v
1270 SF2- sulfur difluoride anion 2A'Cs
1271 SF2- sulfur difluoride anion 2ΠD∞h
1272 SF2+ sulfur difluoride cation 2B1C2v
1273 Cl2O Dichlorine monoxide 1A1C2v
1274 SCl2 Sulfur dichloride 1A1C2v
1275 SeF2 Selenium difluoride   
1276 BrOCl Bromine hypochlorite 1A'Cs
1277 SeCl2 Selenium Dichloride   
1278 SBr2 Sulfur dibromide   
1279 SeBr2 Selenium dibromide   
1280 BrOBr Bromine oxide 1A1C2v
1281 F3- trifluoride anion 1ΣgD∞h
1282 Cl3- trichloride anion 1ΣgD∞h
1283 Br3- tribromide anion   
1284 I3- triiodide   
1285 SFCl Sulfur chloride fluoride   
1286 HCCF Fluoroacetylene 1ΣC∞v
1287 HCCF+ fluoroacetylene cation 2ΠC∞v
1288 HCCCl Chloroacetylene 1ΣC∞v
1289 HCCBr bromoacetylene 1ΣC∞v
1290 HFCO formyl fluoride 1A'Cs
1291 HFCO+ formyl fluoride cation 2A'Cs
1292 COHCl Formyl chloride 1A'Cs
1293 COHBr Formyl bromide 1A'Cs
1294 BHF2 Difluoroborane 1A1C2v
1295 BHCl2 Borane, dichloro- 1A1C2v
1296 CHCl2 dichloromethyl radical 2B1C2v
1297 CHCl2 dichloromethyl radical 2A'Cs
1298 CHF2 difluoromethyl radical 2ACs
1299 CHF2+ difluoromethyl cation   
1300 CHFCl Chlorofluoromethyl radical   
1301 CHFCl+ Chlorofluoromethyl cation   
1302 CHCl2+ dichloromethyl cation   
1303 CHBr2 dibromomethyl radical   
1304 HOClO Chlorous acid 1AC1
1305 HOClO Chlorous acid 1A'Cs
1306 NHF2 difluoramine   
1307 NHCl2 dichloroamine   
1308 CH2F2 Methane, difluoro- 1A1C2v
1309 CH2FCl fluorochloromethane 1A'Cs
1310 SiH2F2 difluorosilane   
1311 CH2Cl2 Methylene chloride 1A1C2v
1312 CH2BrF Methane, bromofluoro- 1A'Cs
1313 CH2BrCl Methane, bromochloro- 1A'Cs
1314 CH2FI fluoroiodomethane   
1315 CH2Br2 dibromomethane 1A1C2v
1316 CH2ClI chloroiodomethane   
1317 CH2I2 Diiodomethane   
1318 SiH2Cl2 dichlorosilane 1A1C2v
1319 CH3MgBr Methyl Magnesium Bromide   
1320 CH2CHF Ethene, fluoro- 1A'Cs
1321 C2H3Cl Ethene, chloro- 1A'Cs
1322 C2H3Br vinyl bromide 1A'Cs
1323 C2H3I Vinyl iodide   
1324 CH2FOH fluoromethanol   
1325 CH3OCl methyl hypochlorite 1A'Cs
1326 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1327 CHClCH3 1-chloroethyl radical 2AC1
1328 C2H5F fluoroethane 1A'Cs
1329 CH3CH2Cl Ethyl chloride 1A'Cs
1330 C2H5Br Ethyl bromide 1A'Cs
1331 C2H5I Ethyl iodide   
1332 KrF2 Krypton difluoride 1ΣGD∞h
1333 XeF2 Xenon difluoride   
1334 B4H10 Tetraborane(10) 1A1C2v
1335 C4 Carbon tetramer 3ΣgD∞h
1336 C4 Carbon tetramer   
1337 C4+ Carbon tetramer cation 2ΠgD∞h
1338 C4H2 Diacetylene 1ΣgD∞h
1339 C4H2 Diacetylene 1AGC∞v
1340 C4H2+ diacetlyene cation 2ΠgD∞h
1341 C2H3CCH 1-Buten-3-yne 1A'C1
1342 C4H4 cyclobutadiene 1AgD2h
1343 C4H4 Tetrahedrane   
1344 H2CCCCH2 Butatriene 1AgD2h
1345 C4H6 1-Methylcyclopropene 1AC1
1346 C4H6 Cyclobutene 1A1C2v
1347 C4H6 Methylenecyclopropane 1A1C2v
1348 CH2CCHCH3 1,2-Butadiene 1A'C1
1349 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1350 CH2CHCHCH2 1,3-Butadiene 1AC2
1351 CH3CCCH3 2-Butyne 1A1'D3h
1352 CHCCH2CH3 1-Butyne 1A'Cs
1353 CH3CHCHCH2 methylallyl radical 2A"Cs
1354 C4H8 methylcyclopropane 1A'Cs
1355 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1356 CH2CHCH2CH3 1-Butene 1AC1
1357 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1358 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1359 Al(CH3)3 trimethyl aluminum 1A'C3h
1360 C(CH3)3 Tert-butyl radical 2A"C3v
1361 CH2CH(CH3)2 Isobutyl radical 2A'C1
1362 CH3CHCH2CH3 2-Butyl radical 1AC1
1363 CH3CH(CH3)CH3 Isobutane 1A1C3v
1364 CH3CH2CH2CH3 Butane 1AgAnti
1365 CH3CH2CH2CH3 Butane 1AGauche
1366 Li3N trilithium nitride 1A'D3h
1367 Li3N trilithium nitride 1A1C3v
1368 C2N2 Cyanogen 1ΣgD∞h
1369 C2N2+ Cyanogen cation 2ΠgD∞h
1370 P4 Phosphorus tetramer 1A1Td
1371 As4 Arsenic tetramer 1A1Td
1372 HCCCN Cyanoacetylene 1ΣC∞v
1373 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1374 H2CNCN cyanamide, methylene   
1375 HNCCNH Ethenediimine   
1376 C3H3N acrylonitrile 1A'Cs
1377 C3H3N+ acrylonitrile cation 2A"Cs
1378 CH3N3 methyl azide 1A'Cs
1379 NH2CCNH2 Diaminoacetylene 1AC2
1380 NH2CCNH2 Diaminoacetylene 1A1D2d
1381 NH2CH2CN Aminoacetonitrile 1A'Cs
1382 CH3NHN2+ methyl azide, protonated 1AC1
1383 C2H5CN ethyl cyanide 1A'Cs
1384 CH5N3 Guanidine 1AC1
1385 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1386 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1387 H2NCHCHNH2 diaminoethylene   
1388 CH6N3+ guanidinium 1A1'D3h
1389 CH6N3+ guanidinium 1A1D3
1390 C3H7N Cyclopropylamine 1A'C1
1391 CH7N3 triaminomethane   
1392 C4H8 cyclobutane 1A1D2d
1393 C2H8N2 Ethylenediamine 1AgC2h
1394 CH3NHNHCH3 dimethyl hydrazine 1AC2
1395 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1396 N(CH3)3 Trimethylamine 1A1C3v
1397 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1398 P(CH3)3 trimethylphosphine 1A1C3v
1399 N(SiH3)3 trisilylamine   
1400 As(CH3)3 trimethyl arsine 1A1C3v
1401 (CH3)3NH+ protonated trimethyl amine   
1402 C3H7NH3+ n-propylamine, protonated 1A'Cs
1403 Na2O2 disodium dioxide   
1404 K2O2 dipotassium dioxide   
1405 C3O Tricarbon monoxide 1ΣC∞v
1406 B2O2 Diboron dioxide 1ΣgD∞h
1407 ONNO NO dimer 1Agtrans C2H
1408 ONNO NO dimer 1A1cis C2V
1409 S2N2 Disulfur dinitride 1AGD2h
1410 CO3-- carbonate 1A1'D3h
1411 CS3-- Carbonotrithioate   
1412 NO3 Nitrogen trioxide 2B2one long, two short
1413 NO3- nitrate anion 1A1'D3h
1414 NO3+ nitrogen trioxide cation 1A1C2v
1415 NO3+ nitrogen trioxide cation 1A1'D3h
1416 SO3 Sulfur trioxide 1A1'D3h
1417 SO3- Sulfur trioxide anion 2A1pyramidal
1418 SO3- Sulfur trioxide anion 2A2"planar
1419 SO3-- Sulfate dianion   
1420 SO3+ Sulfur trioxide cation 2A2'D3h
1421 SeO3 selenium trioxide 1A1'D3h
1422 S4 Sulfur tetramer   
1423 S4 Sulfur tetramer   
1424 S4 Sulfur tetramer   
1425 TeO3 Tellurium trioxide   
1426 HCO3- bicarbonate anion   
1427 HNO3 Nitric acid 1A'Cs
1428 HSO3 Hydroxysulfonyl radical 2AC1
1429 NH2NO2 nitramide 1A'Cs
1430 C3H2O Propadienal   
1431 C3H2O Propadienal   
1432 C2H2O2 Ethanedial 1AgC2h
1433 H2CO3 Carbonic acid 1A1C2v
1434 H2NO3+ Nitric Acid, Protonated 1A1C2v
1435 H2SO3 Sulfurous acid 1A'Cs
1436 CH3NCO methylisocyante   
1437 HOCH2CN cyanomethanol   
1438 CH3COO- acetate anion 1A'eclipsed
1439 CH3NO2 Methane, nitro- 1A'Cs
1440 CH3ONO Methyl nitrite 1A'C1
1441 NH2COOH Carbamic acid 1A'Cs
1442 NH2COOH Carbamic acid 1AC1
1443 H3BO3 Boric acid 1A'C3h
1444 H3AlO3 Aluminum hydroxide   
1445 H3CO3+ carbonic acid, protonated 1A'C3h
1446 C3H4O 2-Propyn-1-ol 1A'Cs
1447 C3H4O allenol 1A'Cs
1448 C3H4O Cyclopropanone 1A1C2v
1449 C3H4O Methylketene 1A'Cs
1450 CH2CHCHO Acrolein 1A'Cs
1451 CH2CHCHO Acrolein   
1452 NH2CONH2 Urea 1AC2
1453 NH2CONH2 Urea 1A'Cs
1454 NH2CONH2 Urea 1A1C2v
1455 NH2CSNH2 Thiourea 1AC2
1456 C2H4O2 1,3-dioxetane 1AgD2h
1457 CH3COOH Acetic acid 1A'Cs
1458 CH3OCHO methyl formate 1A'Cs
1459 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1460 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1461 NH3COOH+ protonated Carbamic acid 1A'Cs
1462 H2OHCOOH Water formic acid dimer 1 1AC1
1463 H2OHCOOH Water formic acid dimer 2 1AC1
1464 HCOOHH2O Formic acid water dimer 1AC1
1465 CH3COCH2 Acetonyl radical 2A"Cs
1466 CH2C(OH)NH2 1-amino vinyl alchohol   
1467 CH3C(OH)=NH Ethaninidic acid   
1468 CH3CHNOH Acetaldoxime 1A'CS trans
1469 CH3CHNOH Acetaldoxime 1A'CS cis
1470 CH3CONH2 Acetamide 1A'C1
1471 HCONHCH3 N-methylformamide 1A'CS cis
1472 HCONHCH3 N-methylformamide 1A'CS trans
1473 CH3CSNH2 Ethanethioamide   
1474 CH5N2O+ urea, N-protonated 1A'Cs
1475 H2NCOHNH2+ urea, protonated 1A'Cs
1476 C2H5OO ethylperoxy radical 2A'Cs
1477 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1478 C3H5OH Cyclopropanol 1AC1
1479 C3H6O 2-Propen-1-ol 1AC1
1480 C3H6O Acetone enol 1A'Cs
1481 C3H6O Oxetane 1A1C2v
1482 C3H6O Oxetane 1A'Cs
1483 C3H6O Propylene oxide 1AC1
1484 CH3CH2CHO Propanal 1A'Cs
1485 CH3COCH3 Acetone 1A1C2v
1486 CH3COCH3- acetone anion 2A'Cs
1487 C3H6S Thietane 1A'Cs
1488 C3H6S Thiirane, methyl- 1AC1
1489 CH3CSCH3 Thioacetone 1A1C2v
1490 C2H6O2 1,2-Ethanediol 1AgC2h
1491 CH3OOCH3 dimethylperoxide 1AgC2h
1492 CH3OOCH3 dimethylperoxide 1AC2
1493 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1494 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1495 CH3SSCH3 Disulfide, dimethyl 1AC2
1496 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1497 C3H7OH 1-Propanol 1A'Cs
1498 C3H7OH 1-Propanol   
1499 CH3CHOHCH3 Isopropyl alcohol 1AC1
1500 CH3OC2H5 Ethane, methoxy- 1A'Cs
1501 C3H7SH 1-Propanethiol 1A'Cs
1502 CH3CHSHCH3 2-Propanethiol 1A'Cs
1503 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1504 H2OCH3OCH3 water dimethylether dimer 1AC1
1505 Li2F2 Lithium fluoride dimer   
1506 Na2Cl2 Disodium dichloride 1AgC2h
1507 C2F2 difluoroacetylene 1ΣgD∞h
1508 C2Cl2 dichloroacetylene 1ΣgC2h
1509 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1510 FNO2 Nitryl fluoride 1A1C2v
1511 FONO Nitrosyl hypofluorite 1A'CS cis
1512 ClNO2 Nitryl chloride 1A1C2v
1513 ClONO chlorine nitrite 1A'CS cis
1514 BrONO Bromine nitrite 1A'CS trans
1515 N2F2 (Z)-Difluorodiazene 1A1C2v
1516 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1517 CF2O Carbonic difluoride 1A1C2v
1518 CF2O+ Carbonic difluoride cation   
1519 COFCl Carbonic chloride fluoride 1A'Cs
1520 CCl2O Phosgene 1A1C2v
1521 Cl2CS Thiophosgene 1A1C2v
1522 COBr2 Carbonic dibromide 1A1C2v
1523 BF3 Borane, trifluoro- 1A'D3h
1524 BF3- Borane, trifluoro- anion 2A1D3h
1525 BF3- Borane, trifluoro- anion 2A1C3v
1526 BF3+ boron trifluoride cation 2A2'D3h
1527 BF3+ boron trifluoride cation 2B2C2v
1528 BF3+ boron trifluoride cation   
1529 AlF3 Aluminum trifluoride 1A1'D3h
1530 BClF2 Chlorodifluoroborane   
1531 AlF2Cl Aluminum chloride difluoride 1A1C2v
1532 ScF3 Scandium trifluoride 1A1'D3h
1533 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1534 BCl3 Borane, trichloro- 1A1'D3h
1535 BCl3+ Boron Trichloride cation   
1536 GaF3 Gallium trifluoride 1A1'D3h
1537 AlCl3 Aluminum trichloride 1A1'D3h
1538 GaCl3 Gallium trichloride 1A1'D3h
1539 BBr3 Boron tribromide 1A1'D3h
1540 ClO3- chlorate anion 1A1C3v
1541 CF3 Trifluoromethyl radical 2A1C3v
1542 CF3- Trifluoromethyl anion 1A1C3v
1543 CF3+ Trifluoromethyl cation 1A1'D3h
1544 CF2Cl difluorochloromethyl radical   
1545 SiF3 Silicon trifluoride radical 2A1C3v
1546 SiF3+ Silicon trifluoride cation 1A1'D3h
1547 CFCl2 dichlorofluoromethyl radical   
1548 CCl3 Trichloromethyl radical 2A1C3
1549 CCl3- Trichloromethyl anion 1A1C3v
1550 CCl3+ Trichloromethyl cation 1A1'D3h
1551 SiCl3 trichlorosilyl radical 2A1C3v
1552 SiCl3+ trichlorosilyl cation 1A1'D3h
1553 CBr3 tribromomethyl radical   
1554 FOOF Perfluoroperoxide 1AC2
1555 ClO2F Chloryl fluoride 1A'Cs
1556 F2SO Thionyl Fluoride 1A'Cs
1557 ClOOCl Dichlorine dioxide 1AC2
1558 FSSF Difluorodisulfane 1AC2
1559 S2F2 Thio-thionyl fluoride 1A'Cs
1560 SOCl2 thionyl chloride 1A'Cs
1561 SSCl2 Thiothionyl chloride   
1562 SeOCl2 selenium oxychloride 1A'Cs
1563 NF3 Nitrogen trifluoride 1A1C3v
1564 NF3- Nitrogen trifluoride anion 2A1C3v
1565 NF3- Nitrogen trifluoride anion 2ACs
1566 NF3+ Nitrogen trifluoride cation 2A1C3v
1567 PF3 Phosphorus trifluoride 1A1C3v
1568 NCl3 nitrogen trichloride 1A1C3v
1569 AsF3 Arsenic trifluoride 1A1C3v
1570 PCl3 Phosphorus trichloride 1A1C3v
1571 SbF3 Antimony Trifluoride   
1572 AsCl3 Arsenous trichloride 1A1C3v
1573 SbCl3 Antimony Trichloride   
1574 NBr3 Nitrogen Tribromide 1A1C3v
1575 PBr3 Phosphorus tribromide 1A1C3v
1576 NI3 Nitrogen triiodide   
1577 PI3 Phosphorus triiodide   
1578 ClSSCl Disulfur dichloride 1AC2
1579 SF3 Sulfur trifluoride 2A'Cs
1580 ClF3 Chlorine trifluoride 1A1'D3h
1581 ClF3 Chlorine trifluoride 1A1C2v
1582 BrF3 Bromine trifluoride 1A1C2v
1583 IF3 iodone trifluoride   
1584 HClO3 Chloric Acid 1A'Cs
1585 HClO3 Chloric Acid 1AC1
1586 CHF3 Methane, trifluoro- 1A1C3v
1587 CHF2Cl difluorochloromethane 1A'Cs
1588 SiHF3 trifluorosilane   
1589 CHFCl2 fluorodichloromethane 1A'Cs
1590 CDCl3 trichloromethane-d 1A1C3v
1591 CHCl3 Chloroform 1A1C3v
1592 CHBrF2 Methane, bromodifluoro- 1A'Cs
1593 SiHCl3 Trichlorosilane 1A1C3v
1594 CHFClBr fluorochlorobromomethane 1AC1
1595 CHBrCl2 Methane, bromodichloro- 1A'Cs
1596 CHF2I difluoroiodomethane   
1597 CHBr2F dibromofluoromethane   
1598 CHFClI fluorochloroiodomethane   
1599 CHClBr2 Methane, dibromochloro- 1A'Cs
1600 CHBr3 bromoform 1A1C3v
1601 NF3H+ protonated nitrogen trifluoride 1A1C3v
1602 AsF3H+ Arsenic trifluoride, protonated   
1603 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1604 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1605 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1606 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1607 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1608 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1609 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1610 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1611 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1612 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1613 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1614 CH3COF Acetyl fluoride 1A'NULL
1615 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1616 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1617 CH3COCl Acetyl Chloride 1A'Cs
1618 C2H4F2 1,2-difluoroethane 1AgC2H anti
1619 C2H4F2 1,2-difluoroethane 1AC2 gauche
1620 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1621 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1622 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1623 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1624 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1625 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1626 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1627 CH2BrCH2Cl 1-bromo-2-chloroethane   
1628 CH2BrCH2Cl 1-bromo-2-chloroethane   
1629 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1630 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1631 CH2CHCH2F Allyl Fluoride   
1632 CH2CHCH2F Allyl Fluoride   
1633 CH3CHCHF trans-1-Fluoro-1-propene   
1634 C3H5Cl 1-Propene, 3-chloro- 1AC1
1635 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1636 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1637 CH2FCH2OH 2-fluoroethanol   
1638 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1639 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1640 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1641 CH2FCH2CH3 1-Fluoropropane   
1642 CH3CHFCH3 2-Fluoropropane 1A'Cs
1643 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1644 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1645 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1646 CH3CH2CH2Br n-propyl bromide 1A'Cs
1647 CH3CHBrCH3 i-propyl bromide 1A'Cs
1648 B5H9 pentaborane9   
1649 C5H4 pentatetraene   
1650 C5H5 cyclopentadienyl radical 2B1C2v
1651 C5H5- cylopentadienyl anion 1A1'D5h
1652 C5H6 1,3-Cyclopentadiene 1A1C2v
1653 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1654 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1655 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1656 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1657 C5H6 Cyclopropylacetylene 1A'C1
1658 C5H6 Propellane 1A1D3h
1659 C5H7 cyclopentenyl radical 2A2C2v
1660 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1661 C5H8 1,2-Pentadiene 1A'C1
1662 C5H8 1,3-Pentadiene, (E)- 1A'C1
1663 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1664 C5H8 1,4-Pentadiene 1AC2
1665 C5H8 1-pentyne 1A'Cs
1666 C5H8 2,3-Pentadiene 1AC1
1667 C5H8 Bicyclo[1.1.1]pentane   
1668 C5H8 Cyclobutane, methylene- 1A'Cs
1669 C5H8 Cyclopentene 1A'Cs
1670 C5H8 Ethenylcyclopropane 1A'Cs
1671 C5H10 1-Butene, 2-methyl- 1AC1
1672 C5H10 2-Butene, 2-methyl- 1A'Cs
1673 C5H10 2-Pentene, (E)- 1A'Cs
1674 C5H10 2-Pentene, (Z)- 1AC1
1675 C5H10 Cyclopentane 1AC1
1676 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1677 CH2CHCH2CH2CH3 1-pentene 1AC1
1678 CH2CHCH2CH2CH3 1-pentene 1AC1
1679 C5H11 2-Methylbut-2-yl radical 1AC1
1680 C5H12 Butane, 2-methyl- 1AC1
1681 C5H12 Pentane 1A1C2v
1682 C5H12 Propane, 2,2-dimethyl- 1A1Td
1683 Si(CH3)4 tetramethylsilane 1A1Td
1684 N2O3 Dinitrogen trioxide 1A'Cs
1685 C3H2N2 Malononitrile 1A1Cs
1686 CH2N4 1H-Tetrazole 1A'Cs
1687 C3H3N2 imidazolyl radical 2B1C2v
1688 C3H3N2- imidizolyl anion 1A1C2v
1689 C4H4N pyrrolide radical 2A2C2v
1690 C4H4N- pyrrolide anion 1A1C2v
1691 C3H4N2 1H-Imidazole 1A'Cs
1692 C3H4N2 1H-Pyrazole 1A'Cs
1693 C3H4N2 2H-Imidazole 1A1C2v
1694 C3H4N2 4H-Imidazole 1A'Cs
1695 C4H5N (E)-2-Butenenitrile 1A'Cs
1696 C4H5N (Z)-2-Butenenitrile 1A'Cs
1697 C4H5N Cyclopropanecarbonitrile 1A'Cs
1698 C4H5N Pyrrole 1A1C2v
1699 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1700 C4H6N+ pyrrole, beta-protonated 1A'Cs
1701 C4H6N+ pyrrole, protonated 1A1C2v
1702 C3H6N2 3-Aminopropionitrile 1A'Cs
1703 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1704 CH3CH2CH2CN Butanenitrile 1A'Cs
1705 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1706 C5H8 Spiropentane 1A1D2d
1707 C4H9N Cyclobutylamine 1A'Cs
1708 C4H9N Pyrrolidine 1A'Cs
1709 C3H10N2 1,2-Diaminopropane 1AC1
1710 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1711 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1712 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1713 NH(C2H5)2 diethylamine 1A'Cs
1714 NC4H12+ tetramethyl ammonium cation 1A1Td
1715 C3O2 Carbon suboxide 1ΣGD∞h
1716 C3O2+ Carbon suboxide cation 2ΠUD∞h
1717 B2O3 diboron trioxide   
1718 B2O3 diboron trioxide   
1719 MgCO3 Magnesium Carbonate 1A1C2v
1720 BeCO3 Beryllium Carbonate 1A1C2v
1721 CaCO3 Calcium Carbonate 1A1C2v
1722 ONONO Nitrosyl nitrite 1A1C2v
1723 PO4--- phosphate 1A1Td
1724 SO4-- sulfate 1A1Td
1725 HOONO2 peroxy nitric acid 1AC1
1726 HSO4- bisulfate anion 1A'Cs
1727 C3H2O2 Propiolic acid 1A'Cs
1728 CHOCOOH oxo acetic acid 1A'Cs
1729 CHOOCHO diformyl ether   
1730 H2SO4 Sulfuric acid 1AC1
1731 H2SeO4 Selenic acid 1AC2
1732 C3H3NO Isoxazole 1A'Cs
1733 C3H3NO Oxazole 1A'Cs
1734 C3H3NS Thiazole   
1735 CH3NO3 Methyl nitrate 1A'Cs
1736 H3PO4 Phosphoric Acid 1AC3
1737 C4H4O Furan 1A1C2
1738 CH3COCCH 3-butyn-2-one 1A'Cs
1739 C4H4S Thiophene 1A1C2v
1740 C4H4Se selenophene   
1741 C3H4O2 β–Propiolactone 1A'Cs
1742 C3H4O2 2-Propenoic acid 1A'Cs
1743 C3H4O2 Methyl glyoxal 1A'Cs
1744 C3H4O2 propanedial 1AC1
1745 C3H4O2 propenalol 1A'Cs
1746 HOCHCCHOH allenediol 1AC2
1747 C2H4O3 1,2,3-trioxolane 1A'Cs
1748 C2H4O3 trioxolane124 1AC2
1749 HOCH2COOH Hydroxyacetic acid 1ACs
1750 CH2CHCONH2 Acrylamide 1ACs
1751 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1752 CH3OCH2CN Methoxyacetonitrile 1AC1
1753 CH5N3S Hydrazinecarbothioamide 1AC1
1754 H2NCH2COOH Glycine 1A'Cs
1755 CH3SO2NH2 methanesulfonamide 1A'Cs
1756 C4H6O cis-2-butenal 1ACs
1757 C4H6O Cyclobutanone 1A1C2v
1758 C4H6O Furan, 2,3-dihydro- 1AC1
1759 C4H6O Furan, 2,5-dihydro- 1A1Cs
1760 CH2CHOCHCH2 Vinyl ether 1A1C2v
1761 CH2CHOCHCH2 Vinyl ether 1AC1
1762 CHOCHCHCH3 2-Butenal 1A'Cs
1763 C4H6S Thiophene, 2,3-dihydro- 1AC1
1764 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1765 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1766 CH2CHSCHCH2 Divinyl sulfide   
1767 C2H6N2O Urea, methyl- 1AC1
1768 C3H6O2 1,3-Dioxolane 1AC2
1769 CH3CH2COOH Propanoic Acid 1A'Cs
1770 CH3COOCH3 methyl acetate 1A'Cs
1771 HCOOC2H5 Ethyl formate 1A'Cs
1772 C2H6O2S Dimethyl sulfone 1A1C2v
1773 CH3SSSCH3 dimethyl trisulfide 1AC2
1774 C3H7NO dimethylformamide 1A'Cs
1775 C3H7NO Propanamide 1A'C1
1776 C2H3OC2H5 Ethene, ethoxy- 1AC1
1777 C4H8O Cyclobutanol 1A'C1
1778 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1779 CH3COCH2CH3 2-Butanone 1A'Cs
1780 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1781 CHOCH2CH2CH3 Butanal 1A'Cs
1782 C4H8S Thiophene, tetrahydro- 1AC1
1783 C3H8O2 1,3-Propanediol 1A1C1
1784 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1785 C3H8O2 Methane, dimethoxy- 1AC2
1786 C3H8O2 Methane, dimethoxy- 1A1C2v
1787 C3H8O2 Propylene glycol 1AC1
1788 C3H8S2 1,3-Propanedithiol 1A1C1
1789 C4H10O 1-Butanol 1A'Cs
1790 C4H10O 1-Propanol, 2-methyl- 1AC1
1791 C4H10O 2-Butanol, (.+/-.)- 1AC1
1792 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1793 C4H10O Ethoxy ethane 1A1C2v
1794 C4H10O Methyl propyl ether 1AC1
1795 C4H10O Propane, 2-methoxy- 1A'Cs
1796 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1797 C2H5SC2H5 Diethyl sulfide 1A1C2v
1798 C4H9SH 1-Butanethiol   
1799 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1800 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1801 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1802 FNO3 Fluorine nitrate 1A'Cs
1803 ClONO2 Chlorine nitrate 1A'Cs
1804 BrONO2 Bromine nitrate 1A'Cs
1805 TiCl4 Titanium tetrachloride 1A1Td
1806 ClO4- perchlorate anion 1A1Td
1807 BF4- tetrafluoroboron anion 1A1Td
1808 ClFO3 Perchloryl fluoride 1A1Cs
1809 SO2F2 Sulfuryl fluoride 1A1C2v
1810 SO2Cl2 Sulfuryl chloride 1A1C2v
1811 F3NO Nitrogen trifluoride oxide 1A1C3v
1812 F3PO Phosphoryl fluoride 1A1C3v
1813 Cl3PO Phosphoryl chloride 1A1C3v
1814 CF4 Carbon tetrafluoride 1A1Td
1815 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1816 SiF4 Silicon tetrafluoride 1A1Td
1817 CF2Cl2 difluorodichloromethane 1A1C2v
1818 TiF4 Titanium tetrafluoride 1A1Td
1819 CFCl3 Trichloromonofluoromethane 1A1C3v
1820 CF3Br Bromotrifluoromethane 1A1C3v
1821 GeF4 Germanium tetrafluoride 1A1Td
1822 CCl4 Carbon tetrachloride 1A1Td
1823 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1824 SiCl4 Silane, tetrachloro- 1A1Td
1825 CBrCl2F bromodichlorofluoromethane   
1826 CBrCl3 Methane, bromotrichloro- 1A1C3v
1827 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1828 GeCl4 Germanium Tetrachloride 1A1Td
1829 CBr2ClF dibromochlorofluoromethane   
1830 CBr2Cl2 dibromodichloromethane 1A1C2v
1831 CCl3I trichloroiodomethane   
1832 CFBr3 fluorotribromomethane 1A1C3v
1833 CFClBrI fluorochlorobromoiodomethane   
1834 CBr3Cl tribromochloromethane 1A1C3v
1835 CF2I2 difluorodiiodomethane   
1836 CBr4 Carbon tetrabromide 1A1Td
1837 CCl2I2 dichlorodiiodomethane   
1838 SiBr4 Silicon tetrabromide 1A1Td
1839 CI4 tetraiodomethane   
1840 SiI4 silicon tetraiodide   
1841 ClOF3 Chlorine trifluoride oxide 1A'Cs
1842 SF4 Sulfur tetrafluoride 1A1C2v
1843 SeF4 Selenium tetrafluoride   
1844 SCl4 Sulfur tetrachloride   
1845 C2HF3 Trifluoroethylene 1A'Cs
1846 C2HF3+ Trifluoroethylene cation 2A"Cs
1847 CHClCCl2 Trichloroethylene 1A'Cs
1848 HClO4 perchloric acid 1ACs
1849 HSO3F Fluorosulfonic acid 1AC1
1850 CF3OH trifluoromethanol 1A'Cs
1851 CH2ClCCCl 1,3-dichloropropyne   
1852 CHCl2CCH 3,3-dichloropropyne   
1853 CHCl2CHO dichloroacetaldehyde 1AC1
1854 CHCl2CHO dichloroacetaldehyde   
1855 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1856 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1857 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1858 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1859 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1860 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1861 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1862 SiCl3CH3 methyltrichlorosilane 1A1C3v
1863 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1864 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1865 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1866 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1867 CH2FCH2CH2F 1,3-difluoropropane   
1868 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1869 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1870 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1871 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1872 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1873 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1874 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1875 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1876 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1877 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1878 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1879 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1880 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1881 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1882 XeF4 Xenon tetrafluoride   
1883 C2H2N2O Furazan   
1884 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1885 NH3BF3 Amminetrifluoroboron 1A1C3v
1886 C6H2 hexatriyne 1ΣgD∞h
1887 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1888 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1889 C6H4 Benzyne 1A1C2v
1890 C6H5 phenyl 2A1C2v
1891 C6H5- phenyl anion 1A1C2v
1892 C6H6 Prismane   
1893 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1894 C6H6 Benzene 1A1gD6h
1895 C6H6 Benzvalene 1A1C2v
1896 C6H6 Dewar Benzene   
1897 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1898 C6H6 Trimethylenecycopropane 1A'D3h
1899 C6H7+ benzene, protonated 1A1C2v
1900 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1901 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1902 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1903 C6H8 1,4-Cyclohexadiene 1AgC2v
1904 C6H8 3-Methylenecyclopentene 1AC1
1905 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1906 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1907 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1908 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1909 C6H10 1,4-Hexadiene, (E)- 1AC1
1910 C6H10 1,4-Hexadiene, (Z)- 1AC1
1911 C6H10 1,5-Hexadiene 1AgC2
1912 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1913 C6H10 1-Hexyne 1A'Cs
1914 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1915 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1916 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1917 C6H10 2-Hexyne 1A'C1
1918 C6H10 3-Hexyne 1A1C2v
1919 C6H10 cyclohexene 1AC2
1920 C6H10 Cyclopentene, 1-methyl- 1AC1
1921 C6H10 Cyclopentene, 3-methyl- 1AC1
1922 C6H10 Cyclopentene, 4-methyl- 1AC1
1923 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1924 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1925 C6H12 (E)-2-Hexene 1AC1
1926 C6H12 (E)-3-methylpent-2-ene 1AC1
1927 C6H12 (Z)-3-methylpent-2-ene 1AC1
1928 C6H12 (Z)-hex-2-ene 1AC1
1929 C6H12 (Z)-hex-3-ene 1AC2
1930 C6H12 2,3-dimethylbut-1-ene 1A'C2
1931 C6H12 Cyclohexane 1A1gChair
1932 C6H12 Cyclohexane 1Atwist boat
1933 C6H12 Cyclopentane, methyl- 1AC1
1934 C6H12 Ethylcyclobutane 1AC1
1935 C6H12 hex-1-ene 1A'Cs
1936 C6H14 Butane, 2,2-dimethyl- 1A'C1
1937 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1938 C6H14 Hexane 1AgC2h
1939 C6H14 Pentane, 2-methyl- 1AC1
1940 C6H14 Pentane, 3-methyl- 1A'Cs
1941 C4N2 2-Butynedinitrile 1ΣgD∞h
1942 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1943 C4H2N2 Fumaronitrile 1AgC2h
1944 C2H2N4 sym-tetrazine 1AgD2h
1945 C3H3N3 1,3,5-Triazine 1A1'D3h
1946 CH3N5 5-Aminotetrazole 1AC1
1947 C4H4N2 1,3-Diazine 1A1C2v
1948 C4H4N2 Pyrazine 1AgD2h
1949 C4H4N2 Pyridazine 1A1C2v
1950 C4H4N2 Succinonitrile 1AgC2h
1951 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1952 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1953 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1954 C5H5N Pyridine 1A1C2v
1955 B3N3H6 borazine 1A1'D3h
1956 C6H6 Fulvene 1A1C2v
1957 C5H6N+ Pyridinium 1A1C2v
1958 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1959 C5H7N (E)-2-Pentenenitrile 1A'Cs
1960 C5H7N (E)-3-Pentenenitrile 1AC1
1961 C5H7N (Z)-2-Pentenenitrile 1AC1
1962 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1963 C5H7N Cyclobutanecarbonitrile 1A'Cs
1964 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1965 C5H9N Butanenitrile, 2-methyl- 1AC1
1966 C5H9N Pentanenitrile 1A'Cs
1967 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1968 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1969 C5H11N Cyclopentanamine 1A'Cs
1970 C5H11N Piperidine 1A'NH equatorial
1971 C5H11N Piperidine 1A'NH axial
1972 C4H12N2 1,2-Butanediamine 1AC1
1973 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1974 Na2CO3 Sodium Carbonate 1A1C2v
1975 C2O4-- oxalate anion 1AgD2h
1976 C2O4-- oxalate anion 1A1D2d
1977 MgSO4 Magnesium Sulfate 1A1C2v
1978 N2O4 Dinitrogen tetroxide 1AgD2d
1979 C3H2O3 vinylene carbonate   
1980 C2H2O4 Oxalic Acid 1AgC2h
1981 C2H3NO3 Oxamic acid 1A'H out
1982 C2H3NO3 Oxamic acid 1A'H in
1983 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1984 C2H4N2O2 Oxalamide 1AgC2h
1985 C2H4N2S2 Ethanedithioamide 1AGC2h
1986 C2H4CO3 Ethylene carbonate 1A1C2v
1987 C2H4CO3 Ethylene carbonate 1AC2
1988 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1989 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1990 C2H4O4 Formic acid dimer 1AGC2h
1991 C4H5NO 3-Methylisoxazole 1AC1
1992 C4H5NO Isoxazole, 5-methyl- 1AC1
1993 C4H5NS 4-Methylthiazole 1AC1
1994 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1995 C5H6O 2H-Pyran   
1996 C5H6O 2-methylfuran 1A'Cs
1997 C5H6O 3-Methylfuran 1A'Cs
1998 C5H6O Pentadienal   
1999 C5H6S Thiophene, 2-methyl- 1A'Cs
2000 C5H6S Thiophene, 3-methyl- 1A'Cs
2001 C4H6O2 γ–Butyrolactone 1AC1
2002 C4H6O2 2,3-Butanedione 1AgC2h
2003 C4H6O2 2-Propenoic acid, methyl ester 1AC1
2004 C4H6O2 Crotonic Acid 1A'Cs
2005 C4H6OS 2,3-dihydrothiophene-2-ol 1AC1
2006 C4H6OS 2,5-dihydrothiophene-3-ol 1AC1
2007 C4H6OS 4,5-dihydrothiophene-2-ol 1AC1
2008 C4H6OS 4,5-dihydrothiophene-3-ol 1AC1
2009 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
2010 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
2011 C4H6OS Vinyl sulfoxide 1A'Cs
2012 CH6N4S Carbonothioic dihydrazide 1AC2
2013 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
2014 C2H6N2O2 Dimethylnitroamine 1AC1
2015 C3H6O3 1,3,5-Trioxane 1A1C1
2016 C3H6S3 1,3,5-Trithiane 1A1C3v
2017 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
2018 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
2019 C4H7NO 2-Pyrrolidinone 1AC1
2020 C4H7NO Ethoxyacetonitrile 1A'Cs
2021 C4H7NO Methacrylamide 1AC1
2022 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
2023 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
2024 C3H7ONO Propyl nitrite 1A'Cs
2025 C3H7ONO Propyl nitrite 1AC1
2026 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
2027 CH3CH(NH2)COOH Alanine 1AC1
2028 CH3NHCH2COOH Sarcosine 1AC1
2029 NH2CH2CH2COOH β–alanine 1AC1
2030 NH2COOC2H5 Urethane 1AC1
2031 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
2032 C5H8O Cyclopentanone 1AC2
2033 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
2034 C5H8O Methyl cyclopropyl ketone 1A'Cs
2035 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
2036 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
2037 NH2CONHC2H5 Urea, ethyl- 1AC1
2038 C4H8O2 1,3-Dioxane 1A'Cs
2039 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
2040 C4H8O2 1,4-Dioxane 1AgC2h
2041 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
2042 C4H8O2 Ethyl acetate 1A'Cs
2043 C4H8OS s-Ethyl thioacetate 1AC1
2044 C3H8O3 1,2,3-Propanetriol 1AC1
2045 C3H8O2S (Methylsulfonyl)ethane 1AC1
2046 C4H9NO Butanamide 1AC1
2047 C4H9NO Propanamide, 2-methyl- 1AC1
2048 C5H10O 2-Butanone, 3-methyl- 1AC1
2049 C5H10O 2H-Pyran, tetrahydro- 1A'C1
2050 C5H10O 2-methylbutyraldehyde 1AC1
2051 C5H10O 3-Pentanone 1A1C2v
2052 C5H10O Cyclopentanol 1AC1
2053 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2054 C5H10O Pentanal 1A'C1
2055 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2056 C5H10S 3-Ethylthio-1-propene 1A'C1
2057 C5H10S Cyclopentanethiol 1AC1
2058 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2059 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2060 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2061 C4H10O2 1,3-Butanediol 1AC1
2062 C4H10O2 1,4-Butanediol 1AgC2h
2063 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2064 C4H10OS Diethyl sulfoxide 1AC1
2065 C4H10S2 1,4-Butanedithiol 1AgC2h
2066 C4H11NO Diethylhydroxylamine 1A'Cs
2067 C5H12O 1-Butanol, 2-methyl- 1AC1
2068 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2069 C5H12O 1-Pentanol 1A'Cs
2070 C5H12O 2-Butanol, 3-methyl- 1AC1
2071 C5H12O 2-Pentanol 1AC1
2072 C5H12O 3-Pentanol 1AC1
2073 C5H12O Butane, 1-methoxy- 1A'Cs
2074 C5H12O Propane, 1-ethoxy- 1A'Cs
2075 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2076 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2077 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2078 C5H12S 1-Pentanethiol 1A'C1
2079 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2080 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2081 C5H12S Butane, 1-(methylthio)- 1A'Cs
2082 C5H12S Ethyl propyl sulfide 1A'Cs
2083 C5H12S Propane, 2-(ethylthio)- 1A'C1
2084 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2085 C4F2 difluorobutadiyne   
2086 ClCOClCO Oxalyl chloride 1AGC2h
2087 CF3CN Acetonitrile, trifluoro- 1A1C3v
2088 B2F4 Diboron tetrafluoride 1AGD2h
2089 B2Cl4 Diboron tetrachloride 1A1D2
2090 C2F4 Tetrafluoroethylene 1AgD2h
2091 C2ClF3 Ethene, chlorotrifluoro-   
2092 CF2CCl2 difluorodichloroethylene 1A1C2v
2093 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2094 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2095 C2Cl4 Tetrachloroethylene 1AgD2h
2096 C2Br4 tetrabromoethene   
2097 CF3OF Trifluoromethylhypofluorite 1A'Cs
2098 SiF5- silicon pentafluoride anion   
2099 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2100 PF5 Phosphorus pentafluoride 1A1'D3h
2101 AsF5 Arsenic pentafluoride 1A1'D3h
2102 PCl5 Phosphorus pentachloride 1A1'C4v
2103 SF5 Sulfur pentafluoride 2A1C4v
2104 SF5+ pentafluoro sulfur cation 1A1'D3h
2105 BrF5 bromine pentafluoride 1A1C4v
2106 ClF5 chlorinepentafluoride 1A1C4v
2107 IF5 pentafluoroiodine   
2108 CF3CHO trifluoroacetaldehyde 1A'Cs
2109 CCl3CHO trichloroacetaldehyde 1A'Cs
2110 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2111 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2112 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2113 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2114 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2115 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2116 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2117 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2118 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2119 CF3COOH trifluoroacetic acid 1A'Cs
2120 C4H3ClO Furan, 2-chloro 1A'Cs
2121 C4H3ClO Furan,3-chloro 1A'Cs
2122 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2123 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2124 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2125 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2126 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2127 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2128 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2129 C5H11Cl Pentane, 1-chloro- 1A'Cs
2130 C4H8O2 Butanoic acid 1AC1
2131 C6H5CH2 benzyl radical 2B1Cs
2132 C7H7 cycloheptatrienyl radical 2A2C2v
2133 C7H7+ cycloheptatrienyl cation 1A1'D7h
2134 C6H5CH3 toluene 1A'Cs
2135 C7H8 Norbornadiene 1A1C2v
2136 C7H12 Norbornane 1A1C2v
2137 C7H14 cycloheptane 1AC2
2138 C7H16 2-methylhexane 1AC1
2139 C7H16 3-methylhexane 1AC1
2140 C7H16 heptane 1A1C2v
2141 CH(CN)3 tricyanomethane   
2142 HN=C=C(CN)2 Dicyanoketenimine   
2143 C6H5NH2 aniline 1A'Cs
2144 C6H13N 2-Methylpiperidine 1AC1
2145 C6H13N cyclohexanamine 1AC1
2146 C6H15N triethylamine 1AC3
2147 N2O5 Dinitrogen pentoxide  C2
2148 C4H2O3 Maleic Anhydride 1A1C2v
2149 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2150 C5H4O2 furfural 1A'OCCO cis
2151 C5H4O2 furfural 1A'OCCO trans
2152 C5H5NO 2(1H)-Pyridinone 1A'Cs
2153 C5H5NO 2(3H)-Pyridinone 1ACs
2154 C5H5NO 2(5H)-Pyridinone 1A'Cs
2155 C5H5NO 2-Pyridinol 1A'Cs
2156 C5H5NO 3(2H)-Pyridinone 1A'Cs
2157 C5H5NO 3(4H)-Pyridinone 1A'C1
2158 C5H5NO 3(6H)-Pyridinone 1A'Cs
2159 C5H5NO 3-Pyridinol 1A'Cs
2160 C5H5NO 4(1H)-Pryidinone 1A'Cs
2161 C5H5NO 4(3H)-Pryidinone 1A'Cs
2162 C5H5NO 4-Pyridinol 1A'Cs
2163 C6H5OH phenol 1A'Cs
2164 C6H6O 2,5-Cyclohexadienone 1A1C2v
2165 HO2CCHNH2CH2OH Serine 1AC1
2166 C5H8O2 Acetylacetone 1AC2
2167 C7H10 Norbornene   
2168 C6H10O cyclohexanone 1A'Cs
2169 C6H12O Oxepane   
2170 C3H7OC3H7 di-n-propyl ether 1A1C2v
2171 C3H7OC3H7 di-n-propyl ether 1AC2
2172 F2CCCF2 tetrafluoroallene   
2173 CF3COO- trifluoro acetate anion 1A'Cs
2174 CF3COF trifluoroacetyl fluoride 1A'Cs
2175 PF6 Hexafluorophosphate neutral 2B2C2v
2176 PF6- Hexafluorophosphate ion 1A1GOh
2177 SF6 Sulfur Hexafluoride 1A1GOh
2178 SeF6 Selenium hexafluoride 1A1GOh
2179 SF5Cl sulfur chloropentafluoride 1A1C4v
2180 CF3CHF2 pentafluoroethane 1A'Cs
2181 C6H5F Fluorobenzene 1A1C2v
2182 C6H5Cl chlorobenzene 1A1C2v
2183 C6H5Br bromobenzene 1A1C2v
2184 C8H6 Calicene 1A1C2v
2185 C6H5CCH phenylacetylene 1A1C2v
2186 C8H6 benzocyclobutadiene 1A1C2v
2187 C8H6 Pentalene 1AgC2h
2188 C6H5CHCH2 Styrene 1A'Cs
2189 C8H8 cubane 1A1GOh
2190 C8H8 cyclooctatetraene 1A1D2d
2191 C6H5CH2CH3 Ethylbenzene 1A'Cs
2192 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2193 C8H14 Bicyclo[2.2.2]octane 1A1D3
2194 C8H16 cyclooctane 1A1D4d
2195 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2196 C6H5CN phenyl cyanide 1A1C2v
2197 C6H12N2 Triethylenediamine 1A1'D3h
2198 C6H12N2 Triethylenediamine 1A1D3
2199 S4N4 Tetrasulfur tetranitride   
2200 S8 Octasulfur 1A1D4d
2201 C6H4O2 parabenzoquinone 1AgD2h
2202 C6H5CHO benzaldehyde 1A'Cs
2203 C6H5OCH3 Anisole 1A'Cs
2204 C5H9NO2 Proline 1AC1
2205 C6H12O2 Methyl pivalate 1AC1
2206 C6H12O2 Hexanoic acid 1A1Cs
2207 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2208 C4F4 tetrafluorcyclobutadiene 1AGC2h
2209 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2210 CF3CF2Cl pentafluorochloroethane 1A'Cs
2211 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2212 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2213 C2F6 hexafluoroethane 1A1gD3d
2214 C2Cl6 hexachloroethane 1A1gD3d
2215 C6H4F2 orthodifluorobenzene 1A1C2v
2216 C6H4F2 1,4-difluorobenzene 1AgD2h
2217 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2218 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2219 C6H4Cl2 1,4-dichlorobenzene   
2220 C6H5NO nitrosobenzene 1A'Cs
2221 C9H8 Indene 1A'Cs
2222 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2223 C9H12 n-propyl benzene 1A'Cs
2224 C9H20 Nonane 1A1C2v
2225 C(CN)4 tetracyanomethane 1A1Td
2226 C5H4N4 purine 1ACs
2227 C8H7N Indole 1A'Cs
2228 C3H3N3O3 cyanuric acid 1A1'D3h
2229 C6H5COOH benzoic acid 1A'Cs
2230 CH3COC6H5 acetophenone 1AC1
2231 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2232 C3F6 hexafluoropropene   
2233 C6H3F3 Benzene trifluoride 123 1A1C2v
2234 C8H18O 1-Octanol   
2235 C10H8 Azulene 1A1C2v
2236 C10H8 naphthalene 1AgD2h
2237 C10H10 bullvalene   
2238 C10H16 adamantane 1A1Td
2239 C6N4 Tetracyanoethylene 1AGD2h
2240 C10H22 Decane 1AGC2h
2241 C4F6 perfluorobutadiene 1AgC2h
2242 C4F6 perfluorobutadiene 1AC2
2243 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2244 C3F8 perfluoropropane 1A1C2v
2245 B12H12-- Dodecahydrododecaborate(2-)   
2246 C12H8 biphenylene 1AgD2h
2247 C12H10 biphenyl 1AD2
2248 C12H10 Heptalene 1AC2
2249 C6H12O6 Inositol 1A1GD3d
2250 C6F6 hexafluorobenzene 1A1GD6h
2251 S2F10 disulphur decafluoride   
2252 C13H10 Fluorene   
2253 C14H10 Anthracene 1AgD2h
2254 C14H14 Bibenzyl 1AC2
2255 C12H10N2 azobenzene 1AGC2h
2256 C6H5COC6H5 benzophenone 1AC2
2257 C16H10 Pyrene 1AgD2h
2258 C19H16 Triphenylmethane 1AC3
2259 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 HeH Helium hydride heh  
4 Zn- Zinc atom anion zn-  
5 Zn+ Zinc atom cation zn+  
6 Ti- Titanium atom anion ti-  
7 Ti+ Titanium atom cation ti+  
8 Cr Chromium atom cr  
9 Mn Manganese atom mn  
10 HI+ Hydrogen iodide cation hi+  
11 H2I+ Iodonium h2i+  
12 Fe Iron atom fe  
13 Co Cobalt atom cobalt  
14 Ni Nickel atom ni  
15 Cu2 Copper diatomic cu2  
16 TiN Titanium mononitride tin  
17 SbN Antimony nitride sbn  
18 CuO Copper Monoxide cuo  
19 CSe+ Carbon monoselenide cation cse+  
20 S2+ sulfur diatomic cation s2+  
21 KI Potassium Iodide ki  
22 ZnF- Zinc monofluoride anion znf-  
23 ZnF+ Zinc monofluoride cation znf+  
24 SbF Antimony monofluoride sbf  
25 SbCl Antimony monochloride sbcl  
26 FHF Hydrogen difluoride fhf  
27 CuCN Copper cyanide cucn  
28 HCNN diazomethyl radical hcnn  
29 NH2BHNH2 diaminoborane nh2bhnh2  
30 NH2CH2NH3+ diaminoethane, protonated pdam  
31 CS2H+ Carbon disulfide, protonated cs2h+  
32 HNNO nitrosoazane hnno  
33 CH3CO- Acetyl anion ch3co-  
34 NH3CHO+ Formamide, N-Protonated nh3cho+  
35 ClOO chloroperoxy radical cloo  
36 CH2BrI bromoiodomethane ch2bri  
37 CH2CHF+ fluoroethene cation ch2chf+  
38 CH3SiFH2 fluoromethylsilane ch3sifh2  
39 B(CH3)3 trimethylborane bme3  
40 SiH(CH3)3 trimethylsilane trimsi  
41 C3H7N Azetidine azet  
42 Li2O2 dilithium dioxide li2o2  
43 C2H2CO cyclopropenone c2h2co  
44 HCCCHO 2-propynal hcccho  
45 C2H2O2+ Ethanedial cation c2h2o2+  
46 H2CS3 thiocarbonic acid h2cs3  
47 C2H3NO Nitrosoethylene c2h3no  
48 NH2CONH2+ Urea cation urea+  
49 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
50 CH3COHCH3+ acetone, protonated acetoneh+  
51 Na2F2 Sodium Fluoride Dimer na2f2  
52 AlBr3 Aluminum Bromide albr3  
53 ClO3 Chlorine trioxide clo3  
54 BrO3- Bromate anion bro3-  
55 AsBr3 Arsenic tribromide asbr3  
56 CHCl2I dichloroiodomethane chcl2i  
57 CHI3 Iodoform chi3  
58 C2H2Br2 1,1-dibromoethene c2h2br2  
59 CH2FCHO Fluoroacetaldehyde ch2fcho  
60 CH2CFCH3 2-fluoropropene 2fpro  
61 C3H9O+ trimethyl oxonium cation c3h9o+  
62 C5H7 1,3-pentadienyl radical pdyl  
63 C5H8 1,3-Butadiene, 2-methyl- c78795  
64 CH3CCCH2CH3 2-Pentyne 2pentyne  
65 C2H3N3 1H-1,2,4-Triazole c288880  
66 C4H5N 2H-pyrrole pyrrole2  
67 C4H5N 3H-pyrrole pyrrole3  
68 CH2CHCH2CN Allylcyanide ch2chch2cn  
69 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
70 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
71 CH3C(O)OO acetyl peroxy radical ch3coo2  
72 C4H4O+ Furan cation furan+  
73 C4H8O Furan, tetrahydro- thf  
74 C4H10O+ 1-Butanol cation butanol1+  
75 CCl4+ Carbon tetrachloride cation ccl4+  
76 CF3I trifluoroiodomethane cf3i  
77 CBr3I tribromoiododmethane cbr3i  
78 GeBr4 Germanium tetrabromide gebr4  
79 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
80 CHClCCHCl 1,3-dichloroallene chclcchcl  
81 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
82 NH3BCl3 Amminetrichloroboron nh3bcl3  
83 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
84 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
85 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
86 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
87 C4H9F 1-fluorobutane butaf1  
88 CH3CHFCH2CH3 2-fluorobutane butaf2  
89 C6H6 3,4-Dimethylenecyclobutene cb34m  
90 C6H6+ Benzene cation c6h6+  
91 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
92 C6H8 1,3-Cyclohexadiene cyhexadiene13  
93 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
94 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
95 C6H12 (E)-hex-3-ene e3hexene  
96 C6H12 2,3-dimethyl-but-2-ene tmeet  
97 C6H12 3-methylenepentane c760214  
98 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
99 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
100 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
101 C5H5N E-2,4-pentadienenitrile bdcn  
102 Li2CO3 Lithium Carbonate li2co3  
103 C4H4O2 2(5H)-Furanone furanone  
104 C5H10O 2-Pentanone mpk  
105 C5H12S 2-Butanethiol, 2-methyl- c1679090  
106 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
107 C2F4+ Tetrafluoroethylene cation c2f4+  
108 C2FCl3 fluorotrichloroethene c2fcl3  
109 SbCl5 Antimony pentachloride sbcl5  
110 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
111 C7H8 cycloheptatriene cht  
112 C7H8 Quadricyclane qucy  
113 C6H7N 2-Methylpyridine mp  
114 C6H5SH Benzenethiol phsh  
115 C4H8O2S Sulfolane sulfolane  
116 CH(C2H3)3 trivinyl methane tvm  
117 C6H12O hexanal c6h12o  
118 CF3COCl trifluoroacetyl chloride cf3cocl  
119 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
120 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
121 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
122 CCl3CHCl2 pentachloroethane ccl3chcl2  
123 CH3C6H4CH3 meta-xylene mxylene  
124 CH3C6H4CH3 paraxylene pxylene  
125 C8H18 Octane c8h18  
126 C4O4-- squarate dianion c4o4--  
127 C4H4N2O2 Uracil uracil  
128 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
129 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
130 IF7 Iodine heptafluoride if7  
131 C6H4F2 metadifluorobenzene mdfb  
132 Fe(CO)5 Iron pentacarbonyl ipc  
133 Fe(C5H5)2 ferrocene fecp2  
134 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
135 C12H8 Acenaphthylene acenaph  
136 C14H10 Phenanthrene phenanthrene  
137 C18H12 Tetracene tetracene  
138 C24H12 Coronene coronene