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List of which calculations are completed at SVWN /TZVP

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count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 D2 Deuterium diatomic 1ΣgD∞h
4 H2 Hydrogen diatomic 1ΣgD∞h
5 H2- hydrogen diatomic anion 2Σu+D∞h
6 H2+ Hydrogen cation 2Σg+D∞h
7 HD Deuterium hydride 1ΣgD∞h
8 H3+ hydrogen trimer cation 1A1'D3h
9 He Helium atom 1SKh
10 He- Helium atom anion 2SKh
11 He+ Helium atom cation 2SKh
12 HeH Helium hydride 2ΣC∞v
13 HeH+ Helium hydride cation 1ΣC∞v
14 He2+ helium diatomic cation 2ΣuD∞h
15 Li Lithium atom 2SKh
16 Li- Lithium atom anion 1SKh
17 Li+ Lithium atom cation 1SKh
18 Na Sodium atom 2SKh
19 Na- Sodium atom anion 1SKh
20 Na+ Sodium atom cation 1SKh
21 K Potassium atom 2SKh
22 K- Potassium atom anion 1SKh
23 K+ Potassium atom cation 1SKh
24 Cu Copper atom 2SKh
25 Cu- Copper atom anion 1SKh
26 Cu+ Copper atom cation 1SKh
27 LiH Lithium Hydride 1ΣC∞v
28 LiH- lithium hydride anion 2ΣC∞v
29 LiH+ lithium hydride cation 2ΣC∞v
30 NaH sodium hydride 1ΣC∞v
31 NaH- sodium hydride anion 2ΣC∞v
32 NaH+ sodium hydride cation 2ΣC∞v
33 KH Potassium hydride 1ΣC∞v
34 CuH Copper monohydride 1ΣC∞v
35 Be Beryllium atom 1SKh
36 Be- Beryllium atom anion 2PKh
37 Be+ Beryllium atom cation 2SKh
38 Mg Magnesium atom 1SKh
39 Mg- Magnesium atom anion 2PKh
40 Mg+ Magnesium atom cation 2SKh
41 Ca Calcium atom 1SKh
42 Ca- Calcium atom anion 2DKh
43 Ca+ Calcium atom cation 2SKh
44 Zn Zinc atom 1SKh
45 BeH beryllium monohydride 2ΣC∞v
46 BeH- berylium monohydride anion 1ΣC∞v
47 BeH+ beryllium monohydride cation 1ΣC∞v
48 MgH magnesium monohydride 2ΣC∞v
49 MgH- magnesium monohydride anion 1ΣC∞v
50 MgH+ magnesium monohydride cation 1ΣC∞v
51 CaH Calcium monohydride 2ΣC∞v
52 ZnH Zinc monohydride 2ΣC∞v
53 BeH2 beryllium dihydride 1ΣgD∞h
54 MgH2 magnesium dihydride 1ΣgD∞h
55 CaH2 Calcium Hydride 1ΣgD∞h
56 ZnH2 Zinc hydride 1ΣgD∞h
57 B Boron atom 2PKh
58 B Boron atom 4PKh
59 B- Boron atom anion 3PKh
60 B+ Boron atom cation 1SKh
61 Al Aluminum atom 2PKh
62 Al- Aluminum atom anion 3PKh
63 Al- Aluminum atom anion 1DKh
64 Al+ Aluminum atom cation 1SKh
65 BH Boron monohydride 1ΣC∞v
66 BH- boron monohydride anion 2ΠC∞v
67 BH+ boron monohydride cation 2ΣC∞v
68 AlH aluminum monohydride 1ΣC∞v
69 AlH- aluminum monohydride anion 2ΠC∞v
70 AlH+ aluminum monohydride cation 2ΣC∞v
71 BH2 boron dihydride 2A1C2v
72 AlH2 aluminum dihydride 2A1C2v
73 AlH2- aluminum dihydride anion 1A1C2v
74 AlH2+ aluminum dihydride cation 1ΣgD∞h
75 BH3 boron trihydride 1A1'D3h
76 BH3- boron trihydride anion 2A2"D3h
77 BH3- boron trihydride anion 2A1C3v
78 BH3+ boron trihydride cation 2E'D3h
79 BH3+ boron trihydride cation 2B2C2v
80 AlH3 aluminum trihydride 1A1'D3h
81 AlH3- aluminum trihydride anion 2A2"D3h
82 AlH3- aluminum trihydride anion  C3v
83 AlH3+ aluminum trihydride cation 2ED3h
84 BH4- borohydride anion 1A1Td
85 AlH4- Aluminum tetrahydride anion 1A1Td
86 C Carbon atom 3P0Kh
87 C Carbon atom 3P1Kh
88 C- Carbon atom anion 4SKh
89 C+ Carbon atom cation 2PKh
90 Si Silicon atom 3PKh
91 Si Silicon atom 1SKh
92 Si- Silicon atom anion 4SKh
93 Si+ Silicon atom cation 2PKh
94 Ti Titanium atom 3FKh
95 Ge Germanium atom 3PKh
96 CH Methylidyne 2Π1/2C∞v
97 CH Methylidyne 4Σ-C∞v
98 CH- methylidyne anion 3ΣC∞v
99 CH+ Methylidyne cation 1ΣC∞v
100 SiH Silylidyne 2ΠC∞v
101 SiH- silicon monohydride anion 3ΣC∞v
102 SiH+ silicon monohydride cation 1ΣC∞v
103 CH2 Methylene 3B1C2v
104 CH2 Methylene 1A1C2v
105 CH2- methylene anion 2B1C2v
106 CH2+ methylene cation 2A1C2v
107 SiH2 silicon dihydride 1A1C2v
108 SiH2 silicon dihydride 3B1C2v
109 SiH2- silicon dihydride anion 2B1C2v
110 SiH2+ silicon dihydride cation 2A1C2v
111 CH3 Methyl radical 2A1D3h
112 CH3- methyl anion 1A1C3v
113 CH3+ methyl cation 1A1'D3h
114 SiH3 Silyl radical 2A1C3v
115 SiH3- Silyl anion 1A1C3v
116 SiH3+ Silyl cation 1A1'D3h
117 CH4 Methane 1A1Td
118 CH4- Methane anion 2A1Td
119 CH4- Methane anion 2A1C3v
120 CH4+ Methane cation 2B1C2v
121 SiH4 Silane 1A1Td
122 SiH4+ Silane cation 2B1C2v
123 GeH4 Germane 1A1Td
124 N Nitrogen atom 4SKh
125 N Nitrogen atom 2DKh
126 N- Nitrogen atom anion 3SKh
127 N+ Nitrogen atom cation 3PKh
128 P Phosphorus atom 4SKh
129 P- Phosphorus atom anion 3PKh
130 P+ Phosphorus atom cation 3PKh
131 As Arsenic atomic 4SKh
132 NH Imidogen 3Σ-C∞v
133 NH Imidogen 1Σ+C∞v
134 NH- Imidogen anion 2ΠC∞v
135 NH+ imidogen cation 2ΠC∞v
136 PH phosphorus monohydride 3Σ-C∞v
137 PH phosphorus monohydride 1ΔC∞v
138 PH- phosphorus monohydride anion 2ΠC∞v
139 PH+ phosphorus monohydride cation 2ΠC∞v
140 AsH Arsenic monohydride 3ΣC∞v
141 ND2 Amidogen-d2 2B1C2v
142 NH2 Amino radical 2B1C2v
143 NH2- amino anion 1A1C2v
144 PH2 Phosphino radical 2B1C2v
145 PH2- Phosphino anion 1A1C2v
146 PH2+ Phosphino cation 1A1C2v
147 AsH2 Arsenic dihydride 2A1C2v
148 ND3 Ammonia-d3 1A1C3v
149 NH3 Ammonia 1A1C3v
150 NH3+ ammonia cation 2A2"D3h
151 PH3 Phosphine 1A1C3v
152 PH3+ Phosphine cation 2A1C3v
153 AsH3 Arsine 1A1C3v
154 AsH3+ Arsine cation 2A1C3v
155 NH4+ ammonium cation 1A1Td
156 PH4+ phosphonium cation   
157 O Oxygen atom 3SKh
158 O- Oxygen atom anion 2PKh
159 O+ Oxygen atom cation 4SKh
160 S Sulfur atom 3PKh
161 S- Sulfur atom anion 2PKh
162 S+ Sulfur atom cation 4SKh
163 Se Selenium atom 3PKh
164 Se- Selenium atom anion 2PKh
165 Se+ Selenium atom cation 4SKh
166 DO Hydroxyl-d 2ΠC∞v
167 OH Hydroxyl radical 2ΠC∞v
168 OH- hydroxide anion 1ΣC∞v
169 OH+ hydoxyl cation 3ΣC∞v
170 OH+ hydoxyl cation 3ΠC∞v
171 DS Mercapto-d 2ΠC∞v
172 HS Mercapto radical 2ΠC∞v
173 HS- mercapto anion 1ΣC∞v
174 HS+ sulfur monohydride cation 3ΣC∞v
175 HS+ sulfur monohydride cation 1ΠC∞v
176 HSe Selenium monohydride 2ΠC∞v
177 HSe- selenium monohydride anion 1ΣC∞v
178 HSe+ selenium monohydride cation 3ΣC∞v
179 HSe+ selenium monohydride cation 1ΣC∞v
180 D2O Deuterium oxide 1A1C2v
181 H2O Water 1A1C2v
182 H2O- water anion 2A'Cs
183 H2O+ water cation 2B1C2v
184 HDO Water-d1 1A1C2v
185 D2S Hydrogen sulfide-d2 1A1C2v
186 H2S Hydrogen sulfide 1A1C2v
187 H2S- Hydrogen sulfide anion 2B2C2v
188 H2S+ Hydrogen sulfide cation 2B1C2v
189 H2Se Hydrogen selenide 1A1C2v
190 H2Se+ Hydrogen selenide cation 2B1C2v
191 H3O+ hydronium cation 1A1C3v
192 H3S+ Sulfonium cation 1A1C3v
193 F Fluorine atom 2PKh
194 F- Fluorine atom anion 1SKh
195 F+ Fluorine atom cation 3SKh
196 Cl Chlorine atom 2PKh
197 Cl- Chlorine atom anion 1SKh
198 Cl+ Chlorine atom cation 3PKh
199 Br Bromine atom 2PKh
200 Br- Bromine atom anion 1SKh
201 Br+ Bromine atom cation 3PKh
202 DF Hydrofluoric acid-d 1ΣC∞v
203 HF Hydrogen fluoride 1ΣC∞v
204 HF- hydrogen fluoride anion 2ΣC∞v
205 HF+ hydrogen fluoride cation 2ΠC∞v
206 DCl Hydrochloric acid-d 1ΣC∞v
207 HCl Hydrogen chloride 1ΣC∞v
208 HCl- hydrogen chloride anion 2ΣC∞v
209 HCl+ hydrogen chloride cation 2ΠC∞v
210 HBr hydrogen bromide 1ΣC∞v
211 HBr- hydrogen bromide anion 2ΣC∞v
212 HBr+ hydrogen bromide cation 2ΠC∞v
213 H2F+ dihydrogen fluoride cation 1A1C2v
214 H2Cl+ dihydrogen monochloride cation 1A1C2v
215 Ne Neon atom 1SKh
216 Ne- Neon atom anion 2SKh
217 Ne+ Neon atom cation 2PKh
218 Ar Argon atom 1SKh
219 Ar- Argon atom anion 2SKh
220 Ar+ Argon atom cation 2PKh
221 Fe Iron atom 5DKh
222 NeH neon hydrogen 2ΣC∞v
223 NeH+ neon hydrogen cation 1ΣC∞v
224 ArH+ Argon hydride cation 1ΣC∞v
225 Li2 Lithium diatomic 1ΣgD∞v
226 Li2 Lithium diatomic 3ΣuD∞v
227 Li2- lithium diatomic anion 2ΣuD∞h
228 Li2+ lithium diatomic cation 2ΣgD∞h
229 NaLi lithium sodium 1ΣC∞v
230 NaLi- lithium sodium anion 2ΣC∞v
231 NaLi+ lithium sodium cation 2ΣC∞v
232 Na2 Sodium diatomic 1ΣgD∞h
233 Na2- sodium diatomic anion 2ΣuD∞h
234 Na2+ sodium diatomic cation 2ΣgD∞h
235 Cu2 Copper diatomic 1ΣgD∞h
236 Be2 Beryllium diatomic 1ΣgD∞h
237 Be2- Beryllium diatomic anion 2ΠuD∞h
238 Be2+ Beryllium diatomic cation 2ΣuD∞h
239 Mg2 Magnesium diatomic 1ΣgD∞h
240 Mg2- magnesium diatomic anion 2ΠUD∞h
241 Mg2+ magnesium diatomic cation 2ΣuD∞h
242 B2 Boron diatomic 3ΣgD∞h
243 B2 Boron diatomic 1ΣgD∞h
244 B2 Boron diatomic 5ΣuD∞h
245 B2- Boron diatomic anion 4ΣgD∞h
246 Al2 Aluminum diatomic 3ΣgD∞h
247 Al2 Aluminum diatomic 1ΣgD∞h
248 Al2 Aluminum diatomic 5ΣuD∞h
249 Al2- aluminum diatomic anion 4ΣgD∞h
250 Al2+ aluminum diatomic cation 2ΣgD∞h
251 LiBH4 Lithium borohydride 1A1C3v
252 B2H4 Diborane(4) D2d 1A1D2d
253 HBHHBH Diborane(4) C2V 1A1C2v
254 B2H6 Diborane 1AgD2h
255 BC boron monocarbide 4Σ-C∞v
256 BC- boron monocarbide anion 3ΠuC∞v
257 BC- boron monocarbide anion 1Σg+C∞v
258 BC+ boron monocarbide cation 3ΣC∞v
259 BC+ boron monocarbide cation 1ΣC∞v
260 C2 Carbon diatomic 1Σg+D∞h
261 C2 Carbon diatomic 3ΠuD∞h
262 C2- carbon diatomic anion 2ΣgD∞h
263 C2+ carbon diatomic cation 4ΣgD∞h
264 SiC silicon monocarbide 3ΣC∞v
265 SiC silicon monocarbide 1ΣC∞v
266 SiC- silicon monocarbide anion 2ΣgC∞v
267 SiC+ silicon monocarbide cation 2ΠC∞v
268 Si2 Silicon diatomic 3ΣgD∞h
269 Si2 Silicon diatomic 1ΣgD∞h
270 Si2- silcon diatomic anion 2ΣgD∞h
271 Si2+ silcon diatomic cation 2ΠD∞h
272 C2H Ethynyl radical 2ΣC∞v
273 C2H- Ethynyl anion 1ΣC∞v
274 C2H+ Ethynyl cation 3ΠC∞v
275 C2H+ Ethynyl cation 1ΣC∞v
276 ZnCH2 Zinc methylene 3B1C2v
277 ZnCH2 Zinc methylene 1A1C2v
278 ZnCH2 Zinc methylene 1A'Cs
279 C2H2 Acetylene 1ΣgD∞h
280 CCH2 vinylidene 1A1C2v
281 CCH2 vinylidene 3B2C2v
282 CH3Li methyl lithium 1A1C3v
283 ZnCH3 Zinc monomethyl 2A1C3v
284 C2H3 vinyl 2A'Cs
285 C2H3+ vinyl cation 1A1C2V bridging H
286 C2H4 Ethylene 1AgD2h
287 C2H4- Ethylene anion 2B2gD2h
288 C2H4- Ethylene anion 2AgC2h
289 C2H4+ Ethylene cation 2B3uD2h
290 C2H4+ Ethylene cation 2B3D2
291 CH3CH methylmethylene 3A"Cs
292 CH2SiH2 silaethylene 1A1C2v
293 C2H5 Ethyl radical 2A'Cs
294 C2H5+ Ethyl cation 1A1C2v
295 C2H5+ Ethyl cation 1A'Cs
296 C2H6 Ethane 1A1gD3d
297 C2H6 Ethane 1A1'D3h
298 C2H6+ ethane cation 2BgC2h
299 C2H6+ ethane cation 2AgCi
300 CH3SiH3 methyl silane 1A1C3
301 Si2H6 disilane 1EuD3d
302 LiN Lithium Nitride 3ΣC∞v
303 LiN+ Lithium Nitride cation 4ΣC∞v
304 BeN Beryllium mononitride 4ΣC∞v
305 BeN Beryllium mononitride 2ΠC∞v
306 BeN- Beryllium mononitride anion 1ΣC∞v
307 BeN+ Beryllium mononitride cation 3ΣC∞v
308 BeN+ Beryllium mononitride cation 1ΣC∞v
309 BN- boron nitride anion 2ΣC∞v
310 AlN- aluminum mononitride anion 2ΣC∞v
311 AlN+ aluminum mononitride cation 2ΠC∞v
312 BN boron nitride 3ΠC∞v
313 BN boron nitride 1ΣC∞v
314 BN+ boron nitride cation 2ΠC∞v
315 AlN Aluminum nitride 3ΠiC∞v
316 AlN Aluminum nitride 1ΣC∞v
317 CN Cyano radical 2ΣC∞v
318 CN- cyanide anion 1ΣC∞v
319 CN+ Cyano cation 1ΣC∞v
320 CP Carbon monophosphide 2ΣC∞v
321 CP- carbon monophosphide anion 1ΣC∞v
322 CP+ carbon monophosphide cation 3ΣC∞v
323 CP+ carbon monophosphide cation 1ΣC∞v
324 SiN Silicon nitride 2ΣC∞v
325 SiN- silicon mononitride anion 1ΣC∞v
326 SiN+ silicon mononitride cation 3ΠC∞v
327 SiP Silicon monophosphide 2ΠC∞v
328 SiP- Silicon monophosphide anion 1ΣC∞v
329 SiP+ Silicon monophosphide cation 3ΣC∞v
330 SiP+ Silicon monophosphide cation 1ΣC∞v
331 TiN Titanium mononitride 2ΣC∞v
332 N2 Nitrogen diatomic 1ΣgD∞h
333 N2- nitrogen diatomic anion 2ΠgD∞h
334 N2+ diatomic nitrogen cation 2ΣgD∞h
335 PN Phosphorus mononitride 1ΣC∞v
336 PN- phosphorus nitride anion 2ΠC∞v
337 PN+ phosphorus nitride cation 2ΠC∞v
338 P2 Phosphorus diatomic 1ΣgD∞h
339 P2- phosphorus diatomic anion 2ΠgD∞h
340 P2+ phosphorus diatomic cation 2ΠUD∞h
341 As2 Arsenic diatomic 1ΣgD∞h
342 HNB hydrogen nitrogen boron 2ΣC∞v
343 HNC hydrogen isocyanide 1ΣC∞v
344 HCN Hydrogen cyanide 1ΣC∞v
345 HCN- Hydrogen cyanide anion 2A'Cs
346 HCN+ hydrogen cyanide cation 2ΠC∞v
347 HCP Phosphaethyne 1ΣC∞v
348 NNH Dinitrogen monohydride 2A'Cs
349 NNH+ Dinitrogen monohydride cation 1ΣC∞v
350 HPO Hydrogen phosphorus oxide 1A'Cs
351 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
352 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
353 H2CN+ hydrocyanonium cation 1A1C2v
354 N2H2 (E)-diazene 1AgC2h
355 CH2NH Methanimine 1A'Cs
356 CH2PH Phosphaethene 1A'Cs
357 CH2NH2+ methyleneamine cation 1A1C2v
358 N2H4 Hydrazine 1AC2
359 N2H4+ hydrazine cation 2AGC2h
360 P2H4 Diphosphine 1AC2
361 CH3NH2 methyl amine 1A'Cs
362 CH3NH2+ methyl amine cation 2A'Cs
363 CH3PH2 Methyl phosphine 1A'Cs
364 BH3NH3 borane ammonia 1A1C3v
365 CH3NH3 methyl ammonium radical 2A1C3v
366 CH3NH3+ protonated methylamine 1A1C3v
367 NH3NH3 Ammonia Dimer 1AgC2h
368 NH3NH3 Ammonia Dimer 1A'Cs
369 LiO lithium oxide 2ΣC∞v
370 LiO- lithium oxide anion 1ΣC∞v
371 LiO- lithium oxide anion 3ΣC∞v
372 LiO+ lithium oxide cation 3ΣC∞v
373 LiO+ lithium oxide cation 1ΣC∞v
374 NaO sodium monoxide 2ΣC∞v
375 NaO- sodium oxide anion 1ΣC∞v
376 NaO+ sodium oxide cation 3ΣC∞v
377 CuO Copper Monoxide 2ΠC∞v
378 BeO beryllium oxide 1ΣC∞v
379 BeO- Beryllium monoxide anion 2ΣC∞v
380 BeO+ Beryllium monoxide cation 2ΠC∞v
381 BeS beryllium sulfide 1ΣC∞v
382 MgO magnesium oxide 1Σ+C∞v
383 MgO- magnesium oxide anion 2ΣC∞v
384 MgO+ magnesium oxide cation 2ΠC∞v
385 CaO Calcium monoxide 1ΣC∞v
386 MgS magnesium sulfide 1ΣC∞v
387 MgS- magnesium sulfide anion 2ΣC∞v
388 MgS+ magnesium sulfide cation 2ΠC∞v
389 ZnO zinc monoxide 1ΣC∞v
390 ZnS Zinc sulfide 1Σ+C∞v
391 BeS- Beryllium monosulfide anion 2ΣC∞v
392 BeS+ Beryllium monosulfide cation 2ΠC∞v
393 BO boron monoxide 2ΣC∞v
394 BO- boron monoxide anion 1ΣC∞v
395 AlO Aluminum monoxide 2ΣC∞v
396 AlO- Aluminum monoxide anion 1ΣC∞v
397 AlO+ aluminum monoxide cation 1ΣC∞v
398 BS boron sulfide 2ΣC∞v
399 BS- boron monosulfide anion 1ΣC∞v
400 BS+ boron monosulfide cation 1ΣC∞v
401 AlS Aluminum sulfide 2ΣC∞v
402 AlS- aluminum monosulfide anion 1ΣC∞v
403 AlS+ aluminum monosulfide cation 1ΣC∞v
404 BO+ boron monoxide cation 1ΣC∞v
405 CO Carbon monoxide 1ΣC∞v
406 CO- carbon monoxide anion 2ΠC∞v
407 CS carbon monosulfide 1ΣC∞v
408 CS- carbon monosulfide anion 2ΠC∞v
409 CS+ carbon monosulfide cation 2ΣC∞v
410 SiO Silicon monoxide 1ΣC∞v
411 SiO- silicon monoxide anion 2ΠC∞v
412 SiO+ silicon monoxide cation 2ΣC∞v
413 SiS silicon monosulfide 1ΣC∞v
414 SiS- silicon monosulfide anion 2ΠC∞v
415 SiS+ silicon monosulfide cation 2ΣC∞v
416 TiO Titanium monoxide 3ΔC∞v
417 CSe Carbon monoselenide 1ΣC∞v
418 CSe- Carbon monoselenide anion 2ΠC∞v
419 CSe+ Carbon monoselenide cation 2ΣC∞v
420 GeO Germanium monoxide 1ΣC∞v
421 NO Nitric oxide 2ΠC∞v
422 NO- nitric oxide anion 3ΣC∞v
423 NO- nitric oxide anion 1ΔC∞v
424 NO+ nitric oxide cation 1ΣC∞v
425 NS Mononitrogen monosulfide 2ΠC∞v
426 NS- nitrogen sulfide anion 3ΣC∞v
427 NS- nitrogen sulfide anion 1ΣC∞v
428 NS+ nitrogen sulfide cation 1ΣC∞v
429 PO Phosphorus monoxide 2ΠC∞v
430 PO- phosphorus monoxide anion 3ΣC∞v
431 PO+ phosphorus monoxide cation 1ΣC∞v
432 PS phosphorus sulfide 2ΣC∞v
433 PS- phosphorus monosulfide anion 3ΣC∞v
434 PS- phosphorus monosulfide anion 1ΣC∞v
435 PS+ phosphorus monosulfide cation 1ΣC∞v
436 AsO Arsenic monoxide 2ΠC∞v
437 O2 Oxygen diatomic 3ΣgD∞h
438 O2 Oxygen diatomic 1ΔgD∞h
439 O2- oxygen diatomic anion 2ΠD∞h
440 O2+ diatomic oxygen cation 2ΠgD∞h
441 SO Sulfur monoxide 3ΣC∞v
442 SO Sulfur monoxide 1ΣC∞v
443 SO- sulfur monoxide anion 2ΠC∞v
444 SO+ sulfur monoxide cation 2ΠC∞v
445 S2 Sulfur diatomic 3ΣgD∞h
446 S2 Sulfur diatomic 1ΣD∞h
447 S2- sulfur diatomic anion 2ΠD∞h
448 S2+ sulfur diatomic cation 2ΠD∞h
449 SeO Selenium monoxide 3ΣC∞v
450 SeO Selenium monoxide 1?C∞v
451 SeO- selenium monoxide anion 2ΠC∞v
452 SeO+ selenium monoxide cation 2ΠC∞v
453 SeS Selenium monosulfide 3ΣC∞v
454 SeS- selenium monosulfide anion 2ΠC∞v
455 SeS+ selenium monosulfide cation 2ΠC∞v
456 Se2 Selenium diatomic 3ΣgD∞h
457 Se2 Selenium diatomic 1Σg+D∞h
458 Se2- selenium diatomic anion 2ΠD∞h
459 Se2+ selenium diatomic cation 2ΠgD∞h
460 LiOH lithium hydroxide 1ΣC∞v
461 NaOH sodium hydroxide 1ΣC∞v
462 BeOH beryllium monohydroxide 2A'Cs
463 MgOH magnesium hydroxide 2A'Cs
464 CaOH Calcium monohydroxide 2Σ+C∞v
465 HBO Boron hydride oxide 1ΣC∞v
466 HBS hydrogen boron sulfide 1ΣC∞v
467 HCO Formyl radical 2A'Cs
468 HCO- formyl anion 1A'Cs
469 HCO+ Formyl cation 1ΣC∞v
470 HCS Thioformyl radical 2A'Cs
471 HCS- Thioformyl anion 1A'Cs
472 HCS+ Thioformyl cation 1ΣC∞v
473 HNO Nitrosyl hydride 1A'Cs
474 HNO- Nitrosyl hydride anion 2A"Cs
475 HNO+ Nitrosyl hydride cation 2A'Cs
476 HNS- Sulfur imide anion 2ACs
477 HO2- Hydroperoxy anion 1A'Cs
478 HO2+ Hydroperoxy cation 3A"Cs
479 H2CO Formaldehyde 1A1C2v
480 H2CO- formaldehyde anion 2A'Cs
481 H2CO+ formaldehyde cation 2B2C2v
482 H2CS Thioformaldehyde 1A1C2v
483 H2O2 Hydrogen peroxide 1AC2
484 H2O2+ Hydrogen peroxide cation 2BgC2h
485 H2S2 Disulfane 1AC2
486 CH2OH Hydroxymethyl radical 2AC1
487 CH2OH+ hydroxymethyl cation 1A'Cs
488 CH3O Methoxy radical 2A'C1
489 CH3O- methoxy anion 1A1C3v
490 CH3S thiomethoxy 2A'C3v
491 NH2OH hydroxylamine 1A'Cs
492 H3O2+ hydrogen peroxide, protonated 1A'Cs
493 CH3OH Methyl alcohol 1A'Cs
494 CH3OH- Methyl alcohol anion 2A'Cs
495 CH3OH- Methyl alcohol anion 2A'CS eclipsed
496 CH3OH+ Methyl alcohol cation 2A"Cs
497 CH3OH+ Methyl alcohol cation 2AC1
498 CH3SH Methanethiol 1A'Cs
499 CH3SH+ Methanethiol cation 2A"Cs
500 CH3SeH Methane selenol 1A'Cs
501 H2OH2O water dimer 1A'Cs
502 H2ONH3 Water Ammonia Dimer 1A'C1
503 LiF lithium fluoride 1ΣC∞v
504 LiCl lithium chloride 1ΣC∞v
505 LiCl- lithium chloride anion 2ΣC∞v
506 LiCl+ lithium chloride cation 2ΠC∞v
507 NaF sodium fluoride 1ΣC∞v
508 NaF- sodium fluoride anion 2ΣC∞v
509 NaF+ sodium fluoride cation 2ΣC∞v
510 KF Potassium Fluoride 1ΣC∞v
511 NaCl Sodium Chloride 1ΣC∞v
512 NaCl- sodium chloride anion 2ΣC∞v
513 NaCl+ sodium chloride cation 2ΠC∞v
514 KCl Potassium Chloride 1ΣC∞v
515 CuF Copper monofluoride 1ΣC∞v
516 LiBr Lithium Bromide 1ΣC∞v
517 LiBr- lithium bromide anion 2ΣC∞v
518 LiBr+ lithium bromide cation 2ΠC∞v
519 CuCl Copper monochloride 1ΣC∞v
520 NaBr Sodium Bromide 1ΣC∞v
521 NaBr- sodium bromide anion 2ΣC∞v
522 NaBr+ sodium bromide cation 2ΠC∞v
523 KBr Potassium Bromide 1ΣC∞v
524 LiF- lithium fluoride anion 2ΣC∞v
525 LiF+ lithium fluoride cation 2ΠC∞v
526 BeF Beryllium monofluoride 2ΣC∞v
527 BeF- Beryllium monofluoride anion 1ΣC∞v
528 BeF+ Beryllium monofluoride cation 1ΣC∞v
529 BeCl beryllium monochloride 2ΣC∞v
530 MgF Magnesium monofluoride 2ΣC∞v
531 MgF- magnesium fluoride anion 1ΣC∞v
532 MgF+ magnesium fluoride cation 1ΣC∞v
533 CaF Calcium monofluoride 2ΣC∞v
534 MgCl magnesium monochloride 2ΣC∞v
535 MgCl- magnesium monochloride anion 1ΣC∞v
536 MgCl+ magnesium monochloride cation 1ΣC∞v
537 CaCl calcium monochloride 2ΣC∞v
538 ZnF Zinc monofluoride 2ΣC∞v
539 ZnF- Zinc monofluoride anion 1ΣC∞v
540 ZnCl Zinc monochloride 2ΣC∞v
541 BeCl- beryllium monochloride anion 1ΣC∞v
542 BeCl+ beryllium monochloride cation 1ΣC∞v
543 BF Boron monofluoride 1ΣC∞v
544 BF- Boron monofluoride anion 2ΠC∞v
545 BF+ Boron monofluoride cation 2ΣC∞v
546 AlF Aluminum monofluoride 1Σ+C∞v
547 AlF- Aluminum monofluoride anion 2ΠC∞v
548 AlF+ Aluminum monofluoride cation 2ΣC∞v
549 BCl boron monochloride 1ΣC∞v
550 BCl- boron monochloride anion 2ΠC∞v
551 BCl+ boron monochloride cation 2ΣC∞v
552 AlCl Aluminum monochloride 1ΣC∞v
553 AlCl- aluminum monochloride anion 2ΠC∞v
554 AlCl+ aluminum monochloride cation 2ΣC∞v
555 CF Fluoromethylidyne 2ΠC∞v
556 CF- carbon monofluoride anion 3ΣC∞v
557 CF- carbon monofluoride anion 1ΣC∞v
558 CF+ carbon monofluoride cation 1ΣC∞v
559 CCl carbon monochloride 2ΠC∞v
560 CCl- carbon monochloride anion 3ΣC∞v
561 CCl+ carbon monochloride cation 1ΣC∞v
562 SiF silicon monofluoride 2ΠC∞v
563 SiF- silicon monofluoride anion 3ΣC∞v
564 SiF+ silicon monofluoride cation 1ΣC∞v
565 SiCl Clorosilylidyne 2ΠC∞v
566 SiCl- silicon monochloride anion 3ΣC∞v
567 SiCl+ silicon monochloride cation 1ΣC∞v
568 NF nitrogen fluoride 3ΣC∞v
569 NF nitrogen fluoride 1ΣC∞v
570 NF- nitrogen monofluorine anion 2ΠC∞v
571 NF+ nitrogen monofluoirde cation 2ΠC∞v
572 NCl nitrogen monochloride 3ΣC∞v
573 NCl nitrogen monochloride 1ΣC∞v
574 NCl- nitrogen monochloride anion 2ΠC∞v
575 NCl+ nitrogen monochloride cation 2ΠC∞v
576 PF phosphorus monofluoride 3ΣC∞v
577 PF phosphorus monofluoride 1ΔC∞v
578 PF- phosphorus monofluoride anion 2ΠC∞v
579 PF+ phosphorus monofluoride cation 2ΠC∞v
580 PCl phosphorus chloride 3ΣC∞v
581 PCl phosphorus chloride 1ΣC∞v
582 PCl- phosphorus monochloride anion 2ΠC∞v
583 PCl+ phosphorus monochloride cation 2ΠC∞v
584 AsF Arsenic monofluoride 3ΣC∞v
585 FO Oxygen monofluoride 2ΠC∞v
586 FO- flourine oxide anion 1ΣC∞v
587 FO+ fluorine monoxide cation 3ΣC∞v
588 ClO Monochlorine monoxide 2ΠC∞v
589 ClO- chlorine monoxide anion 1ΣC∞v
590 ClO+ chlorine monoxide cation 3ΣC∞v
591 ClO+ chlorine monoxide cation 1ΣC∞v
592 SF Monosulfur monofluoride 2ΠC∞v
593 SF- sulfur monofluoride anion 1ΣC∞v
594 SF+ sulfur monofluoride cation 3ΣC∞v
595 SF+ sulfur monofluoride cation 1ΣC∞v
596 SCl sulfur monochloride 2ΠC∞v
597 SCl- sulfur monochloride anion 1ΣC∞v
598 SCl+ sulfur monochloride cation 3ΣgC∞v
599 SCl+ sulfur monochloride cation 1ΣC∞v
600 BrO Bromine monoxide 2ΠC∞v
601 BrCl Bromine monochloride 1ΣC∞v
602 F2 Fluorine diatomic 1ΣgD∞h
603 F2- flourine diatomic anion 2ΣuD∞h
604 F2+ flourine diatomic cation 2ΠgD∞h
605 ClF Chlorine monofluoride 1Σ+C∞v
606 ClF- clorine monofluoride anion 2ΣC∞v
607 ClF+ clorine monofluoride cation 2ΠC∞v
608 Cl2 Chlorine diatomic 1ΣgD∞h
609 Cl2- chlorine diatomic anion 2ΣuD∞h
610 Cl2+ chlorine diatomic cation 2ΠgD∞h
611 BrF Bromine monofluoride 1ΣC∞v
612 BrF- bromine fluoride anion 2ΣC∞v
613 BrF+ bromine fluoride cation 2ΠC∞v
614 BrCl- bromine chloride anion 2ΣC∞v
615 BrCl+ bromine chloride cation 2ΠC∞v
616 Br2 Bromine diatomic 1ΣgD∞h
617 Br2- bromine diatomic anion 2ΣuD∞h
618 Br2+ bromine diatomic cation 2ΠgD∞h
619 HCF Fluoromethylene 1A'Cs
620 HCF Fluoromethylene 3A"Cs
621 HOF Hypofluorous acid 1A'Cs
622 DOCl Hypochlorous acid-d 1A'Cs
623 HOCl hypochlorous acid 1A'Cs
624 HOBr Hypobromous acid 1A'Cs
625 CH2F fluoromethyl radical 2ACs
626 CH2Cl chloromethyl radical 2A'Cs
627 NH2F monofluoroamine 1A'Cs
628 NH2Cl chloramine 1A'Cs
629 H2F2 Hydrogen fluoride dimer 1AgCs
630 CH3F Methyl fluoride 1A1C3v
631 CH3Cl Methyl chloride 1A1C3v
632 SiH3F monofluorosilane 1A1C3v
633 SiH3Cl chlorosilane 1A1C1
634 CH3Br methyl bromide 1A1C3v
635 Ne2 Neon diatomic 1ΣgD∞h
636 C3 carbon trimer 1ΣgD∞h
637 C3+ carbon trimer cation 2ΣuD∞h
638 C3+ carbon trimer cation 2B2C2v
639 C3H3 Propargyl radical 2B1Cs
640 C3H3- Propargyl anion 1A'Cs
641 C3H3+ cyclopropenyl cation 1A1D3h
642 C3H3+ Propargyl cation 1A1C2v
643 CH2CCH2 allene 1A1D2d
644 CH3CCH propyne 1A'C3v
645 C3H5 Allyl radical 2A2C2v
646 C3H5+ Allyl cation 1A1C2v
647 Zn(CH3)2 dimethyl zinc 1A1'D3h
648 Zn(CH3)2 dimethyl zinc 1A1GD3d
649 C3H6 Cyclopropane 1A1'D3h
650 CH2CHCH3 Propene 1A'Cs
651 C3H7 n-Propyl radical 2A"C1
652 C3H8 Propane 1A1C2v
653 SiH2(CH3)2 dimethylsilane 1A1C2v
654 NaCN Sodium Cyanide 1ΣC∞v
655 NaCN Sodium Cyanide 1ACs
656 NaCN Sodium Cyanide 1ΣC∞v
657 KCN Potassium cyanide 1ΣC∞v
658 KCN Potassium cyanide 1ΣC∞v
659 N3 azide radical 2ΠgD∞h
660 N3- azide anion 1ΣGD∞h
661 HN3 hydrogen azide 1A'Cs
662 HNCNH diiminomethane 1AC2
663 CH2N2 diazirine 1A1C2v
664 CH2NN diazomethane 1A1C2v
665 NH2CN cyanamide 1A'Cs
666 CH3CN Acetonitrile 1A1C3v
667 CH3CN- acetonitrile anion 2EC3v
668 CH3CN+ Acetonitrile cation 2EC3v
669 CH3CN+ Acetonitrile cation 2A"Cs
670 CH3NC methyl isocyanide 1A1C3v
671 CHNCH2 2H-Azirine   
672 CHNHCH 1H-Azirine   
673 NHCHNH2 aminomethanimine 1AC1
674 C2H5N Aziridine 1A'C1
675 CH2CHNH2 aminoethene 1AC1
676 CH2NCH3 N-methylmethanimine 1A'Cs
677 CH3CHNH ethanimine 1A'CS NH up
678 CH3CH2NH2 Ethylamine 1A'Cs
679 CH3NHCH3 Dimethylamine 1A'Cs
680 Li2O dilithium oxide 1ΣgD∞h
681 Na2O disodium monoxide 1ΣgLinear
682 CCO Dicarbon monoxide 3ΣC∞v
683 CCO Dicarbon monoxide 1ΠC∞v
684 CNO- fulminate 1ΣC∞v
685 NCO isocyanato radical 2ΠC∞v
686 NCO- cyanate 1ΣC∞v
687 SCN thiocyanato radical 2ΠC∞v
688 BO2 Boron dioxide 2A'D∞h
689 BO2- Boron dioxide anion 1ΣgD∞h
690 BO2+ Boron dioxide cation 3ΣgD∞h
691 N2O Nitrous oxide 1ΣC∞v
692 N2O- Nitrous oxide anion 2A'Cs
693 N2O+ Nitrous oxide cation 2ΠC∞v
694 CO2 Carbon dioxide 1ΣgD∞h
695 CO2- Carbon dioxide anion 2A1C2v
696 CO2+ Carbon dioxide cation 2ΠgD∞h
697 CO2+ Carbon dioxide cation 2ΠC∞v
698 OCS Carbonyl sulfide 1ΣC∞v
699 OCS+ Carbonyl sulfide cation 2ΠC∞v
700 SiO2 silicon dioxide 1ΣgD∞h
701 CS2 Carbon disulfide 1ΣgD∞h
702 CS2- Carbon disulfide anion 2A1C2v
703 CS2+ Carbon disulfide cation 2ΠD∞h
704 TiO2 Titanium dioxide 1A1C2v
705 GeO2 Germanium dioxide 1ΣgD∞h
706 OCSe Carbonyl selenide 1ΣC∞v
707 NO2 Nitrogen dioxide 2A1C2v
708 NO2- Nitrogen dioxide anion 1A1C2v
709 NO2+ Nitrogen dioxide cation 1ΣGD∞h
710 PO2 Phosphorus dioxide 2A1C2v
711 PO2- Phosphorus dioxide anion 1A1C2v
712 PO2+ Phosphorus dioxide cation 1ΣGD∞h
713 O3 Ozone 1A1Cs
714 O3- Ozone anion 2B1C2v
715 O3- Ozone anion  Cs
716 O3+ Ozone cation 2A1C2v
717 SO2 Sulfur dioxide 1A1C2v
718 SO2- Sulfur dioxide anion 2B1C2v
719 SO2+ Sulfur dioxide cation 2A1C2v
720 SSO Disulfur monoxide 1A'Cs
721 S3 Sulfur trimer 1A1C2v
722 SeO2 Selenium dioxide 1A1C2v
723 HCCO ketenyl radical 2ΠC∞v
724 HCCO ketenyl radical 2A"Cs
725 HCNO fulminic acid 1ΣC∞v
726 HNCO Isocyanic acid 1A'Cs
727 HOCN cyanic acid 1A'Cs
728 HCO2- formate anion 1A1C2v
729 HOCO Hydrocarboxyl radical 1A'cis
730 HOCO Hydrocarboxyl radical 1A'trans
731 HOCO+ Hydrocarboxyl cation 1A'Cs
732 HNO2 Nitrous acid 1A'Cs
733 HNO2+ nitrous acid cation 2A'Cs
734 C2H2O Oxirene 1A1C2v
735 CH2CO Ketene 1A1C2v
736 CH2CO+ Ketene cation 2B1C2v
737 HCCOH ethynol 1A'Cs
738 CH2O2 Dioxirane 1A1C2v
739 HCOOH Formic acid 1A'Cs
740 NaOCH3 Sodium methoxide 1A1C3v
741 CH2CHO Vinyloxy radical 2A"Cs
742 CH3CO Acetyl radical 2A'Cs
743 CH3CO- Acetyl anion 1A'Cs
744 CH3CO+ acetyl cation 1A1C3v
745 CH2NOH formaldoxime 1A'Cs
746 CHONH2 formamide 1A'Planar
747 CHONH2 formamide 1ANon-Planar
748 CH2OOH CH2OOH radical 2AC1
749 CH3OO methylperoxy radical 2A"Cs
750 CH3OO- methylperoxy anion 1A'Cs
751 CH3OO+ methylperoxy cation 1A'Cs
752 CH3OO+ methylperoxy cation 1A'CS eclipsed
753 C2H4O Ethylene oxide 1A1C2v
754 CH2CHOH ethenol 1A'Cs
755 CH3CHO Acetaldehyde 1A'Cs
756 C2H4S Thiirane 1A1C2v
757 CH3CHS Thioacetaldehyde 1A'C1
758 CH3OOH Methyl peroxide 1AC1
759 H2OH2CO water formaldehyde dimer 1AC1
760 CH3CH2OH Ethanol 1A'Cs
761 CH3OCH3 Dimethyl ether 1A1C2v
762 CH3CH2SH ethanethiol 1A'Cs
763 CH3CH2SH ethanethiol 1AC1
764 CH3SCH3 Dimethyl sulfide 1A1C2v
765 CH3OHH2O methanol water dimer 1A'C1
766 H2OCH3OH water methanol dimer 1AC1
767 ZnF2 Zinc difluoride 1ΣGD∞h
768 FCN Cyanogen fluoride 1ΣC∞v
769 ClCN chlorocyanogen 1ΣC∞v
770 BrCN Cyanogen bromide 1ΣC∞v
771 MgCl2 Magnesium dichloride 1ΣgC2v
772 ZnCl2 Zinc dichloride 1ΣGD∞h
773 CaF2 Calcium difluoride 1ΣgC2v
774 FNO Nitrosyl fluoride 1A'Cs
775 ClNO Nitrosyl chloride 1A'Cs
776 BrNO Nitrosyl bromide 1A'Cs
777 CF2 Difluoromethylene 1A1D∞h
778 CF2 Difluoromethylene 3B1C2v
779 CF2- Difluoromethylene anion 2B1C2v
780 CF2+ Difluoromethylene cation 2A1C2v
781 SiF2 Silicon difluoride 1A1C2v
782 CCl2 dichloromethylene 1A1C2v
783 CCl2- dichloromethylene anion 2B1C2v
784 CCl2+ dichloromethylene cation 2A1C2v
785 SiCl2 Dichlorosilylene 1A1C2v
786 FOO Dioxygen monofluoride radical 2A"Cs
787 ClOO chloroperoxy radical 2A"Cs
788 ClOO+ chloroperoxy cation 1A'Cs
789 OClO Chlorine dioxide 2B1D∞h
790 OClO- Chlorine dioxide anion 1A'Cs
791 OClO+ Chlorine dioxide cation 1A1C2v
792 ClS2 Sulfur chloride 2A"Cs
793 OBrO Bromine dioxide radical 2B1C2v
794 NF2 Difluoroamino radical 2B1C2v
795 NF2+ Difluoroamino cation 1A1C2v
796 F2O Difluorine monoxide 1A1C2v
797 SF2 sulfur difluoride 1A1C2v
798 SF2- sulfur difluoride anion 2A'Cs
799 SF2- sulfur difluoride anion 2ΠD∞h
800 SF2+ sulfur difluoride cation 2B1C2v
801 Cl2O Dichlorine monoxide 1A1C2v
802 SCl2 Sulfur dichloride 1A1C2v
803 BrOCl Bromine hypochlorite 1A'Cs
804 BrOBr Bromine oxide 1A1C2v
805 HCCF Fluoroacetylene 1ΣC∞v
806 HCCF+ fluoroacetylene cation 2ΠC∞v
807 HFCO formyl fluoride 1A'Cs
808 COHCl Formyl chloride 1A'Cs
809 COHBr Formyl bromide 1A'Cs
810 BHF2 Difluoroborane 1A1C2v
811 BHCl2 Borane, dichloro- 1A1C2v
812 CHF2 difluoromethyl radical 2ACs
813 HOClO Chlorous acid 1AC1
814 CH2F2 Methane, difluoro- 1A1C2v
815 CH2FCl fluorochloromethane 1A'Cs
816 CH2Cl2 Methylene chloride 1A1C2v
817 CH2BrF Methane, bromofluoro- 1A'Cs
818 CH2BrCl Methane, bromochloro- 1A'Cs
819 CH2Br2 dibromomethane 1A1C2v
820 SiH2Cl2 dichlorosilane 1A1C2v
821 CH2CHF Ethene, fluoro- 1A'Cs
822 CH2CHF+ fluoroethene cation 2A"Cs
823 C2H3Cl Ethene, chloro- 1A'Cs
824 C2H3Br vinyl bromide 1A'Cs
825 CH3OCl methyl hypochlorite 1A'Cs
826 C2H5F fluoroethane 1A'Cs
827 CH3CH2Cl Ethyl chloride 1A'Cs
828 C2H5Br Ethyl bromide 1A'Cs
829 C4 Carbon tetramer 3ΣgD∞h
830 C4+ Carbon tetramer cation 2ΠgD∞h
831 C4H2 Diacetylene 1ΣgD∞h
832 C4H2+ diacetlyene cation 2ΠgD∞h
833 C2H3CCH 1-Buten-3-yne 1A'C1
834 C4H4 cyclobutadiene 1AgD2h
835 H2CCCCH2 Butatriene 1AgD2h
836 C4H6 1-Methylcyclopropene 1AC1
837 C4H6 Cyclobutene 1A1C2v
838 C4H6 Methylenecyclopropane 1A1C2v
839 CH2CCHCH3 1,2-Butadiene 1A'C1
840 CH2CHCHCH2 1,3-Butadiene 1AgC2h
841 CH2CHCHCH2 1,3-Butadiene 1AC2
842 CH3CCCH3 2-Butyne 1A1'D3h
843 CHCCH2CH3 1-Butyne 1A'Cs
844 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
845 CH2CHCH2CH3 1-Butene 1AC1
846 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
847 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
848 Al(CH3)3 trimethyl aluminum 1A'C3h
849 C(CH3)3 Tert-butyl radical 2A"C3v
850 CH2CH(CH3)2 Isobutyl radical 2A'C1
851 CH3CHCH2CH3 2-Butyl radical 1AC1
852 CH3CH(CH3)CH3 Isobutane 1A1C3v
853 CH3CH2CH2CH3 Butane 1AGauche
854 SiH(CH3)3 trimethylsilane 1A1C3v
855 C2N2 Cyanogen 1ΣgD∞h
856 C2N2+ Cyanogen cation 2ΠgD∞h
857 P4 Phosphorus tetramer 1A1Td
858 HCCCN Cyanoacetylene 1ΣC∞v
859 HCCCN+ Cyanoacetylene cation 2ΠC∞v
860 C3H3N acrylonitrile 1A'Cs
861 C3H3N+ acrylonitrile cation 2A"Cs
862 C2H5CN ethyl cyanide 1A'Cs
863 CH5N3 Guanidine 1AC1
864 C4H6 Bicyclo[1.1.0]butane 1A1C2v
865 C3H7N Cyclopropylamine 1A'C1
866 C4H8 cyclobutane 1A1D2d
867 C2H8N2 Ethylenediamine 1AgC2h
868 CH3NHNHCH3 dimethyl hydrazine 1AC2
869 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
870 N(CH3)3 Trimethylamine 1A1C3v
871 NH2CH2CH2CH3 1-Propanamine 1A'Cs
872 As(CH3)3 trimethyl arsine 1A1C3v
873 B2O2 Diboron dioxide 1ΣgD∞h
874 CO3-- carbonate 1A1'D3h
875 NO3 Nitrogen trioxide 2A1'all bonds equal
876 SO3 Sulfur trioxide 1A1'D3h
877 SO3- Sulfur trioxide anion 2A1pyramidal
878 SO3- Sulfur trioxide anion 2A2"planar
879 SO3+ Sulfur trioxide cation 2A2'D3h
880 HCO3- bicarbonate anion 1A'Cs
881 HNO3 Nitric acid 1A'Cs
882 C2H2O2 Ethanedial 1AgC2h
883 C2H2O2+ Ethanedial cation 2AGC2h
884 H2CO3 Carbonic acid 1A1C2v
885 CH3COO- acetate anion 1A'eclipsed
886 CH3NO2 Methane, nitro- 1A'Cs
887 CH3ONO Methyl nitrite 1A'C1
888 H3BO3 Boric acid 1A'C3h
889 C3H4O 2-Propyn-1-ol 1A'Cs
890 C3H4O allenol 1A'Cs
891 C3H4O Cyclopropanone 1A1C2v
892 C3H4O Methylketene 1A'Cs
893 CH2CHCHO Acrolein 1A'Cs
894 NH2CONH2 Urea 1AC2
895 NH2CONH2 Urea 1A'Cs
896 NH2CONH2 Urea 1A1C2v
897 NH2CONH2+ Urea cation 2A2C2
898 NH2CSNH2 Thiourea 1AC2
899 C2H4O2 1,3-dioxetane 1AgD2h
900 CH3COOH Acetic acid 1A'Cs
901 CH3OCHO methyl formate 1A'Cs
902 CHOCH2OH hydroxy acetaldehyde   
903 H2OHCOOH Water formic acid dimer 1 1AC1
904 H2OHCOOH Water formic acid dimer 2 1AC1
905 HCOOHH2O Formic acid water dimer 1AC1
906 HOCH2OOH hydroxy methyl peroxide 1AC1
907 CH3CHNOH Acetaldoxime 1A'CS trans
908 CH3CHNOH Acetaldoxime 1A'CS cis
909 CH3CONH2 Acetamide 1A'C1
910 HCONHCH3 N-methylformamide 1A'CS cis
911 HCONHCH3 N-methylformamide 1A'CS trans
912 C2H5OO ethylperoxy radical 2A'Cs
913 C3H6O 2-Propen-1-ol 1AC1
914 C3H6O Propylene oxide 1AC1
915 CH3CH2CHO Propanal 1A'Cs
916 CH3COCH3 Acetone 1A1C2v
917 CH3COCH3 Acetone 1AC2
918 CH3COCH3 Acetone 3A"Cs
919 CH3COCH3- acetone anion 2A'Cs
920 C3H6S Thietane 1A'Cs
921 C3H6S Thiirane, methyl- 1AC1
922 C2H6O2 1,2-Ethanediol 1AgC2h
923 CH3OOCH3 dimethylperoxide 1AgC2h
924 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
925 CH3SSCH3 Disulfide, dimethyl 1AC2
926 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
927 C3H7OH 1-Propanol 1A'Cs
928 CH3CHOHCH3 Isopropyl alcohol 1AC1
929 C3H7SH 1-Propanethiol 1A'Cs
930 CH3CHSHCH3 2-Propanethiol 1A'Cs
931 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
932 H2OCH3OCH3 water dimethylether dimer 1AC1
933 Na2Cl2 Disodium dichloride 1AgC2h
934 C2F2 difluoroacetylene 1ΣgD∞h
935 C2Cl2 dichloroacetylene 1ΣgC2h
936 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
937 ClNO2 Nitryl chloride 1A1C2v
938 BrONO Bromine nitrite 1A'CS trans
939 N2F2 (Z)-Difluorodiazene 1A1C2v
940 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
941 CF2O Carbonic difluoride 1A1C2v
942 COFCl Carbonic chloride fluoride 1A'Cs
943 CCl2O Phosgene 1A1C2v
944 COBr2 Carbonic dibromide 1A1C2v
945 BF3 Borane, trifluoro- 1A'D3h
946 BF3- Borane, trifluoro- anion 2A1C3v
947 BF3+ boron trifluoride cation 2A2'D3h
948 AlF3 Aluminum trifluoride 1A1'D3h
949 AlF2Cl Aluminum chloride difluoride 1A1C2v
950 AlFCl2 Aluminum dichloride fluoride 1A1C2v
951 BCl3 Borane, trichloro- 1A1'D3h
952 AlCl3 Aluminum trichloride 1A1'D3h
953 ClO3- chlorate anion 1A1C3v
954 CF3 Trifluoromethyl radical 2A1C3v
955 CF3- Trifluoromethyl anion 1A1C3v
956 CF3+ Trifluoromethyl cation 1A1'D3h
957 CCl3 Trichloromethyl radical 2A1C3
958 CCl3- Trichloromethyl anion 1A1C3v
959 CCl3+ Trichloromethyl cation 1A1'D3h
960 SiCl3 trichlorosilyl radical 2A1C3v
961 SiCl3+ trichlorosilyl cation 1A1'D3h
962 ClOOCl Dichlorine dioxide 1AC2
963 FSSF Difluorodisulfane 1AC2
964 S2F2 Thio-thionyl fluoride 1A'Cs
965 SOCl2 thionyl chloride 1A'Cs
966 SeOCl2 selenium oxychloride 1A'Cs
967 NF3 Nitrogen trifluoride 1A1C3v
968 NF3- Nitrogen trifluoride anion 2A1C3v
969 NF3- Nitrogen trifluoride anion 2ACs
970 NF3+ Nitrogen trifluoride cation 2A1C3v
971 PF3 Phosphorus trifluoride 1A1C3v
972 NCl3 nitrogen trichloride 1A1C3v
973 AsF3 Arsenic trifluoride 1A1C3v
974 PCl3 Phosphorus trichloride 1A1C3v
975 ClSSCl Disulfur dichloride 1AC2
976 BrF3 Bromine trifluoride 1A1C2v
977 CHF3 Methane, trifluoro- 1A1C3v
978 CHF2Cl difluorochloromethane 1A'Cs
979 CHFCl2 fluorodichloromethane 1A'Cs
980 CHCl3 Chloroform 1A1C3v
981 CHBrF2 Methane, bromodifluoro- 1A'Cs
982 SiHCl3 Trichlorosilane 1A1C3v
983 CHBrCl2 Methane, bromodichloro- 1A'Cs
984 CHClBr2 Methane, dibromochloro- 1A'Cs
985 CHBr3 bromoform 1A1C3v
986 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
987 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
988 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
989 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
990 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
991 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
992 CH3COF Acetyl fluoride 1A'NULL
993 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
994 CH3COCl Acetyl Chloride 1A'Cs
995 C2H4F2 1,2-difluoroethane 1AgC2H anti
996 C2H4F2 1,2-difluoroethane 1AC2 gauche
997 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
998 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
999 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1000 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1001 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1002 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1003 C3H5Cl 1-Propene, 3-chloro- 1AC1
1004 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1005 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1006 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1007 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1008 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1009 CH3CH2CH2Br n-propyl bromide 1A'Cs
1010 CH3CHBrCH3 i-propyl bromide 1A'Cs
1011 C5H5 cyclopentadienyl radical 2E1"D5h
1012 C5H5- cylopentadienyl anion 1A1'D5h
1013 C5H6 1,3-Cyclopentadiene 1A1C2v
1014 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1015 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1016 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1017 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1018 C5H6 Cyclopropylacetylene 1A'C1
1019 C5H7 1,3-pentadienyl radical 2B1C2v
1020 C5H7 cyclopentenyl radical 2A2C2v
1021 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1022 C5H8 1,2-Pentadiene 1A'C1
1023 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1024 C5H8 1,3-Pentadiene, (E)- 1A'C1
1025 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1026 C5H8 1,4-Pentadiene 1AC2
1027 C5H8 2,3-Pentadiene 1AC1
1028 C5H8 Cyclobutane, methylene- 1A'Cs
1029 C5H8 Cyclopentene 1A'Cs
1030 C5H10 1-Butene, 2-methyl- 1AC1
1031 C5H10 2-Butene, 2-methyl- 1A'Cs
1032 C5H10 2-Pentene, (E)- 1A'Cs
1033 C5H10 2-Pentene, (Z)- 1AC1
1034 C5H10 Cyclopentane 1AC1
1035 C5H10 Cyclopentane   
1036 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1037 CH2CHCH2CH2CH3 1-pentene 1AC1
1038 C5H11 2-Methylbut-2-yl radical 1AC1
1039 C5H12 Butane, 2-methyl- 1AC1
1040 C5H12 Pentane 1A1C2v
1041 C5H12 Propane, 2,2-dimethyl- 1A1Td
1042 Si(CH3)4 tetramethylsilane 1A1Td
1043 N2O3 Dinitrogen trioxide 1A'Cs
1044 C3H2N2 Malononitrile 1A1Cs
1045 CH2N4 1H-Tetrazole 1A'Cs
1046 C3H4N2 1H-Imidazole 1A'Cs
1047 C3H4N2 1H-Pyrazole 1A'Cs
1048 C3H4N2 2H-Imidazole 1A1C2v
1049 C3H4N2 4H-Imidazole 1A'Cs
1050 C4H5N (E)-2-Butenenitrile 1A'Cs
1051 C4H5N (Z)-2-Butenenitrile 1A'Cs
1052 C4H5N Cyclopropanecarbonitrile 1A'Cs
1053 C4H5N Pyrrole 1A1C2v
1054 C3H6N2 3-Aminopropionitrile 1A'Cs
1055 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1056 CH3CH2CH2CN Butanenitrile 1A'Cs
1057 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1058 C5H8 Spiropentane 1A1D2d
1059 C4H9N Cyclobutylamine 1A'Cs
1060 C4H9N Pyrrolidine 1A'Cs
1061 C3H10N2 1,2-Diaminopropane 1AC1
1062 C(CH3)3NH2 2-Propanamine, 2-methyl- 1AC1
1063 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1064 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1065 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1066 NH(C2H5)2 diethylamine 1A'Cs
1067 NC4H12+ tetramethyl ammonium cation 1A1Td
1068 C3O2 Carbon suboxide 1ΣGD∞h
1069 C3O2 Carbon suboxide 1A1C2v
1070 C3O2+ Carbon suboxide cation 2ΠUD∞h
1071 C3O2+ Carbon suboxide cation   
1072 CaCO3 Calcium Carbonate 1A1C2v
1073 PO4--- phosphate 1A1Td
1074 SO4-- sulfate 1A1Td
1075 HSO4- bisulfate anion 1A'Cs
1076 CHOCOOH oxo acetic acid 1A'Cs
1077 H2SO4 Sulfuric acid 1AC1
1078 C3H3NO Isoxazole 1A'Cs
1079 C3H3NO Oxazole 1A'Cs
1080 CH3C(O)OO acetyl peroxy radical 1A'Cs
1081 CH3NO3 Methyl nitrate 1A'Cs
1082 C4H4O Furan 1A1C2
1083 C4H4O+ Furan cation 1A1C2
1084 C4H4S Thiophene 1A1C2v
1085 C3H4O2 β–Propiolactone 1A'Cs
1086 C3H4O2 2-Propenoic acid 1A'Cs
1087 C3H4O2 Methyl glyoxal 1A'Cs
1088 C3H4O2 propanedial 1AC1
1089 C3H4O2 propenalol 1A'Cs
1090 C2H4O3 trioxolane124 1AC2
1091 HOCH2COOH Hydroxyacetic acid 1ACs
1092 HOCH2COOH Hydroxyacetic acid 1AC1
1093 CH2CHCONH2 Acrylamide 1ACs
1094 CH3OCH2CN Methoxyacetonitrile 1AC1
1095 CH5N3S Hydrazinecarbothioamide 1AC1
1096 H2NCH2COOH Glycine 1A'Cs
1097 C4H6O cis-2-butenal 1ACs
1098 C4H6O Cyclobutanone 1A1C2v
1099 C4H6O Furan, 2,3-dihydro- 1AC1
1100 C4H6O Furan, 2,5-dihydro- 1A1Cs
1101 CH2CHOCHCH2 Vinyl ether 1A1C2v
1102 CH2CHOCHCH2 Vinyl ether 1AC1
1103 CHOCHCHCH3 2-Butenal 1A'Cs
1104 C4H6S Thiophene, 2,3-dihydro- 1AC1
1105 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1106 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1107 C2H6N2O Urea, methyl- 1AC1
1108 C3H6O2 1,3-Dioxolane 1AC2
1109 C3H6O2 1,3-Dioxolane 1A'Cs
1110 CH3CH2COOH Propanoic Acid 1A'Cs
1111 CH3COOCH3 methyl acetate 1A'Cs
1112 C2H6O2S Dimethyl sulfone 1A1C2v
1113 CH3SSSCH3 dimethyl trisulfide 1AC2
1114 C3H7NO dimethylformamide 1A'Cs
1115 C3H7NO Propanamide 1A'C1
1116 C2H3OC2H5 Ethene, ethoxy- 1AC1
1117 C4H8O Cyclobutanol 1A'C1
1118 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1119 CH3COCH2CH3 2-Butanone 1A'Cs
1120 CH3COCH2CH3 2-Butanone 1AC1
1121 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1122 CHOCH2CH2CH3 Butanal 1A'Cs
1123 C4H8S Thiophene, tetrahydro- 1AC1
1124 C3H8O2 1,3-Propanediol 1AC1
1125 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1126 C3H8O2 Methane, dimethoxy- 1A1C2v
1127 C3H8O2 Propylene glycol 1AC1
1128 C3H8S2 1,3-Propanedithiol 1A1C1
1129 C4H10O 1-Butanol 1A'Cs
1130 C4H10O 1-Propanol, 2-methyl- 1AC1
1131 C4H10O 2-Butanol, (.+/-.)- 1AC1
1132 C4H10O Ethanol, 1,1-dimethyl- 1A'Cs
1133 C4H10O Ethoxy ethane 1A1C2v
1134 C4H10O Propane, 2-methoxy- 1A'Cs
1135 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1136 C2H5SC2H5 Diethyl sulfide 1A1C2v
1137 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1138 CH3C(SCH3)HCH3 Propane, 2-(methylthio)-   
1139 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1140 FNO3 Fluorine nitrate 1A'Cs
1141 BrONO2 Bromine nitrate 1A'Cs
1142 TiCl4 Titanium tetrachloride 1A1Td
1143 ClO4- perchlorate anion 1A1Td
1144 BF4- tetrafluoroboron anion 1A1Td
1145 ClFO3 Perchloryl fluoride 1A1Cs
1146 SO2Cl2 Sulfuryl chloride 1A1C2v
1147 F3NO Nitrogen trifluoride oxide 1A1C3v
1148 F3PO Phosphoryl fluoride 1A1C3v
1149 Cl3PO Phosphoryl chloride 1A1C3v
1150 CF4 Carbon tetrafluoride 1A1Td
1151 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1152 SiF4 Silicon tetrafluoride 1A1Td
1153 CF2Cl2 difluorodichloromethane 1A1C2v
1154 CFCl3 Trichloromonofluoromethane 1A1C3v
1155 CF3Br Bromotrifluoromethane 1A1C3v
1156 GeF4 Germanium tetrafluoride 1A1Td
1157 CCl4 Carbon tetrachloride 1A1Td
1158 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1159 SiCl4 Silane, tetrachloro- 1A1Td
1160 CBrCl3 Methane, bromotrichloro- 1A1C3v
1161 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1162 CFBr3 fluorotribromomethane 1A1C3v
1163 CBr4 Carbon tetrabromide 1A1Td
1164 SF4 Sulfur tetrafluoride 1A1C2v
1165 C2HF3 Trifluoroethylene 1A'Cs
1166 C2HF3+ Trifluoroethylene cation 2A"Cs
1167 CHClCCl2 Trichloroethylene 1A'Cs
1168 CHBrCF2 1-Bromo-2,2-difluoroethylene 1A'Cs
1169 HClO4 perchloric acid 1ACs
1170 HSO3F Fluorosulfonic acid 1AC1
1171 CHCl2CHO dichloroacetaldehyde 1AC1
1172 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1173 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1174 CH3CFCl2 1,1-Dichloro-1-fluoroethane 1A'Cs
1175 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1176 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1177 SiCl3CH3 methyltrichlorosilane 1A1C3v
1178 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1179 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1180 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1181 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1182 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1183 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1184 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1185 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1186 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1187 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1188 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1189 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1190 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1191 C6H2 hexatriyne 1ΣgD∞h
1192 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1193 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1194 C6H4 Benzyne 1A1C2v
1195 C6H5 phenyl 2A1C2v
1196 C6H6 2,4-Hexadiyne 1A1'D3h
1197 C6H6 2,4-Hexadiyne 1A1GD3d
1198 C6H6 Benzene 1A1gD6h
1199 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1200 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1201 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1202 C6H8 1,4-Cyclohexadiene 1AgC2v
1203 C6H8 3-Methylenecyclopentene 1AC1
1204 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1205 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1206 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1207 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1208 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1209 C6H10 1,4-Hexadiene, (E)- 1AC1
1210 C6H10 1,4-Hexadiene, (Z)- 1AC1
1211 C6H10 1,5-Hexadiene 1AgC2
1212 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1213 C6H10 1-Hexyne 1A'Cs
1214 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1215 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1216 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1217 C6H10 2-Hexyne 1A'C1
1218 C6H10 3-Hexyne 1A1C2v
1219 C6H10 cyclohexene 1AC2
1220 C6H10 Cyclopentene, 1-methyl- 1AC1
1221 C6H10 Cyclopentene, 3-methyl- 1AC1
1222 C6H10 Cyclopentene, 4-methyl- 1AC1
1223 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1224 C6H12 (1R,2R)-1,2-dimethylcyclobutane 1ACs
1225 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1AgC2h
1226 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1227 C6H12 (E)-3-methylpent-2-ene 1AC1
1228 C6H12 (Z)-3-methylpent-2-ene 1AC1
1229 C6H12 3-methylenepentane 1AC1
1230 C6H12 cis-1,2-dimethylcyclobutane 1A'Cs
1231 C6H12 cis-1,2-dimethylcyclobutane 1AC1
1232 C6H12 cis-1,3-dimethylcyclobutane 1A1C2v
1233 C6H12 Cyclohexane 1A1gChair
1234 C6H12 Cyclohexane 1Atwist boat
1235 C6H12 Cyclopentane, methyl- 1AC1
1236 C6H12 Ethylcyclobutane 1AC1
1237 C6H12 hex-1-ene 1A'Cs
1238 C6H14 Butane, 2,2-dimethyl- 1A'C1
1239 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1240 C6H14 Hexane 1AgC2h
1241 C6H14 Pentane, 2-methyl- 1AC1
1242 C6H14 Pentane, 3-methyl- 1A'Cs
1243 C4N2 2-Butynedinitrile 1ΣgD∞h
1244 C4H2N2 Fumaronitrile 1AgC2h
1245 C2H2N4 sym-tetrazine 1AgD2h
1246 C3H3N3 1,3,5-Triazine 1A1'D3h
1247 CH3N5 5-Aminotetrazole 1AC1
1248 C4H4N2 1,3-Diazine 1A1C2v
1249 C4H4N2 Pyrazine 1AgD2h
1250 C4H4N2 Pyridazine 1A1C2v
1251 C4H4N2 Succinonitrile 1AgC2h
1252 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1253 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1254 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1255 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1256 C5H5N Pyridine 1A1C2v
1257 B3N3H6 borazine 1A1'D3h
1258 C6H6 Fulvene 1A1C2v
1259 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1260 C5H7N (E)-2-Pentenenitrile 1A'Cs
1261 C5H7N (E)-3-Pentenenitrile 1AC1
1262 C5H7N (Z)-2-Pentenenitrile 1AC1
1263 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1264 C5H7N Cyclobutanecarbonitrile 1A'Cs
1265 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1266 C5H9N Butanenitrile, 2-methyl- 1AC1
1267 C5H9N Pentanenitrile 1A'Cs
1268 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1269 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1270 C5H11N Cyclopentanamine 1A'Cs
1271 C5H11N Piperidine 1A'NH equatorial
1272 C5H11N Piperidine 1A'NH axial
1273 C4H12N2 1,2-Butanediamine 1AC1
1274 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1275 C2O4-- oxalate anion 1AgD2h
1276 C2O4-- oxalate anion 1A1D2d
1277 N2O4 Dinitrogen tetroxide 1AgD2d
1278 C2H2O4 Oxalic Acid 1AgC2h
1279 C2H3NO3 Oxamic acid 1A'H out
1280 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1281 C2H4N2O2 Oxalamide 1AgC2h
1282 C2H4N2S2 Ethanedithioamide 1AGC2h
1283 C2H4CO3 Ethylene carbonate 1A1C2v
1284 C2H4CO3 Ethylene carbonate 1AC2
1285 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1286 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1287 C4H5NO 3-Methylisoxazole 1AC1
1288 C4H5NO Isoxazole, 5-methyl- 1AC1
1289 C4H5NS 4-Methylthiazole 1AC1
1290 C5H6S Thiophene, 2-methyl- 1A'Cs
1291 C5H6S Thiophene, 3-methyl- 1A'Cs
1292 C4H6O2 2,3-Butanedione 1AgC2h
1293 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1294 C4H6O2 Crotonic Acid 1A'Cs
1295 C4H6OS 2,3-dihydrothiophene-2-ol 1AC1
1296 C4H6OS 2,5-dihydrothiophene-3-ol 1AC1
1297 C4H6OS 4,5-dihydrothiophene-2-ol 1AC1
1298 C4H6OS 4,5-dihydrothiophene-3-ol 1AC1
1299 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1300 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1301 C4H6OS Vinyl sulfoxide 1A'Cs
1302 CH6N4S Carbonothioic dihydrazide 1AC2
1303 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1304 C2H6N2O2 Dimethylnitroamine 1AC1
1305 C3H6O3 1,3,5-Trioxane 1A1C1
1306 C3H6S3 1,3,5-Trithiane 1A1C3v
1307 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1308 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1309 C4H7NO 2-Pyrrolidinone 1AC1
1310 C4H7NO Ethoxyacetonitrile 1A'Cs
1311 C4H7NO Methacrylamide 1AC1
1312 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1313 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
1314 C3H7ONO Propyl nitrite 1A'Cs
1315 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1316 CH3CH(NH2)COOH Alanine 1AC1
1317 CH3NHCH2COOH Sarcosine 1AC1
1318 NH2CH2CH2COOH β–alanine 1AC1
1319 NH2COOC2H5 Urethane 1AC1
1320 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1321 C5H8O Cyclopentanone 1AC2
1322 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1323 C5H8O Methyl cyclopropyl ketone 1A'Cs
1324 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1325 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1326 NH2CONHC2H5 Urea, ethyl- 1AC1
1327 C4H8O2 1,3-Dioxane 1A'Cs
1328 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1329 C4H8O2 1,4-Dioxane 1AgC2h
1330 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1331 C4H8OS s-Ethyl thioacetate 1AC1
1332 C3H8O3 1,2,3-Propanetriol 1AC1
1333 C3H8O2S (Methylsulfonyl)ethane 1AC1
1334 C4H9NO Butanamide 1AC1
1335 C4H9NO Propanamide, 2-methyl- 1AC1
1336 C5H10O 2-Butanone, 3-methyl- 1AC1
1337 C5H10O 2-Butanone, 3-methyl-   
1338 C5H10O 2H-Pyran, tetrahydro- 1A'C1
1339 C5H10O 2-methylbutyraldehyde 1AC1
1340 C5H10O 2-Pentanone 1A'Cs
1341 C5H10O 2-Pentanone 1AC1
1342 C5H10O 3-Pentanone 1A1C2v
1343 C5H10O Cyclopentanol 1AC1
1344 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
1345 C5H10O Pentanal 1A'C1
1346 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1347 C5H10S 3-Ethylthio-1-propene 1A'C1
1348 C5H10S Cyclopentanethiol 1AC1
1349 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
1350 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
1351 C4H10O2 1,1-Dimethoxyethane 1A'Cs
1352 C4H10O2 1,3-Butanediol 1AC1
1353 C4H10O2 1,4-Butanediol 1AgC2h
1354 C4H10O2 1,4-Butanediol   
1355 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
1356 C4H10OS Diethyl sulfoxide 1AC1
1357 C4H10S2 1,4-Butanedithiol 1AgC2h
1358 C4H11NO Diethylhydroxylamine 1A'Cs
1359 C5H12O 1-Butanol, 2-methyl- 1AC1
1360 C5H12O 1-Butanol, 3-methyl- 1A'Cs
1361 C5H12O 1-Pentanol 1A'Cs
1362 C5H12O 2-Butanol, 3-methyl- 1AC1
1363 C5H12O 2-Pentanol 1AC1
1364 C5H12O 3-Pentanol 1AC1
1365 C5H12O Butane, 1-methoxy- 1A'Cs
1366 C5H12O Propane, 1-ethoxy- 1A'Cs
1367 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
1368 C5H12S 1-Butanethiol, 2-methyl- 1AC1
1369 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
1370 C5H12S 1-Pentanethiol 1A'C1
1371 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
1372 C5H12S 2-Butanethiol, 3-methyl- 1AC1
1373 C5H12S Butane, 1-(methylthio)- 1A'Cs
1374 C5H12S Ethyl propyl sulfide 1A'Cs
1375 C5H12S Propane, 2-(ethylthio)- 1A'C1
1376 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
1377 ClCOClCO Oxalyl chloride 1AGC2h
1378 CF3CN Acetonitrile, trifluoro- 1A1C3v
1379 CF3CN+ Acetonitrile, trifluoro- cation 2A'Cs
1380 B2F4 Diboron tetrafluoride 1AGD2h
1381 B2Cl4 Diboron tetrachloride 1A1D2
1382 C2F4 Tetrafluoroethylene 1AgD2h
1383 C2F4+ Tetrafluoroethylene cation 2B3uD2h
1384 CF2CCl2 difluorodichloroethylene 1A1C2v
1385 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1386 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1387 C2Cl4 Tetrachloroethylene 1AgD2h
1388 CF3OF Trifluoromethylhypofluorite 1A'Cs
1389 PF5 Phosphorus pentafluoride 1A1'D3h
1390 AsF5 Arsenic pentafluoride 1A1'D3h
1391 PCl5 Phosphorus pentachloride 1A1'C4v
1392 BrF5 bromine pentafluoride 1A1C4v
1393 ClF5 chlorinepentafluoride 1A1C4v
1394 CF3CHO trifluoroacetaldehyde 1A'Cs
1395 CCl3CHO trichloroacetaldehyde 1A'Cs
1396 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1397 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1398 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1399 CF3COOH trifluoroacetic acid 1A'Cs
1400 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
1401 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
1402 C3H5Cl3 Propane, 1,2,3-trichloro-   
1403 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
1404 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
1405 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
1406 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
1407 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
1408 C5H11Cl Pentane, 1-chloro- 1A'Cs
1409 C6H5CH2 benzyl radical 2B1Cs
1410 C7H7 cycloheptatrienyl radical 2A2C2v
1411 C7H7 cycloheptatrienyl radical 2A"Cs
1412 C7H7+ cycloheptatrienyl cation 1A1'D7h
1413 C6H5CH3 toluene 1A'Cs
1414 C7H8 Norbornadiene 1A1C2v
1415 C7H12 Norbornane 1A1C2v
1416 C7H14 cycloheptane 1AC2
1417 C7H16 2-methylhexane 1AC1
1418 C7H16 3-methylhexane 1AC1
1419 C7H16 heptane 1A1C2v
1420 C6H7N 2-Methylpyridine 1A'Cs
1421 C6H5NH2 aniline 1A'Cs
1422 C6H13N 2-Methylpiperidine 1AC1
1423 C6H15N triethylamine 1AC3
1424 N2O5 Dinitrogen pentoxide 1A'Cs
1425 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1426 C5H4O2 furfural 1A'OCCO cis
1427 C6H5O phenoxy radical 2B1C2v
1428 C5H5NO 2(1H)-Pyridinone 1A'Cs
1429 C5H5NO 2(3H)-Pyridinone 1ACs
1430 C5H5NO 2(5H)-Pyridinone 1A'Cs
1431 C5H5NO 2-Pyridinol 1A'Cs
1432 C5H5NO 3(2H)-Pyridinone 1A'Cs
1433 C5H5NO 3(4H)-Pyridinone 1A'C1
1434 C5H5NO 3(6H)-Pyridinone 1A'Cs
1435 C5H5NO 3-Pyridinol 1A'Cs
1436 C5H5NO 4(1H)-Pryidinone 1A'Cs
1437 C5H5NO 4(3H)-Pryidinone 1A'Cs
1438 C5H5NO 4-Pyridinol 1A'Cs
1439 C6H5OH phenol 1A'Cs
1440 C6H6O 2,4-Cyclohexadienone 1ACs
1441 HO2CCHNH2CH2OH Serine 1AC1
1442 C5H8O2 Acetylacetone 1AC2
1443 C6H10O cyclohexanone 1A'Cs
1444 C3H7OC3H7 di-n-propyl ether 1A1C2v
1445 C3H7OC3H7 di-n-propyl ether 1AC2
1446 CF3COF trifluoroacetyl fluoride 1A'Cs
1447 CF3COCl trifluoroacetyl chloride 1A'Cs
1448 SF6 Sulfur Hexafluoride 1A1GOh
1449 CF3CHF2 pentafluoroethane 1A'Cs
1450 CF3CHFCl 1,1,1,2-tetrafluorochloroethane 1AC1
1451 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane 1A'Cs
1452 C6H5F Fluorobenzene 1A1C2v
1453 C6H5Cl chlorobenzene 1A1C2v
1454 C6H5Br bromobenzene 1A1C2v
1455 C6H5CCH phenylacetylene 1A1C2v
1456 C8H6 Pentalene 1AgC2h
1457 C6H5CHCH2 Styrene 1A'Cs
1458 C8H8 cubane 1A1GOh
1459 C8H8 cyclooctatetraene 1A1D2d
1460 C6H5CH2CH3 Ethylbenzene 1A'Cs
1461 CH3C6H4CH3 meta-xylene 1A'Cs
1462 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1463 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1464 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3
1465 C8H18 Octane 1AGC2h
1466 C6H5CN phenyl cyanide 1A1C2v
1467 C6H12N2 Triethylenediamine 1A1'D3h
1468 S8 Octasulfur 1A1D4d
1469 C6H4O2 parabenzoquinone 1AgD2h
1470 C6H4O2 parabenzoquinone   
1471 C4H4N2O2 Uracil 1A'Cs
1472 C6H5CHO benzaldehyde 1A'Cs
1473 C6H5OCH3 Anisole 1A'Cs
1474 C5H9NO2 Proline 1AC1
1475 C6H12O2 Hexanoic acid 1A1Cs
1476 CF3CF2Cl pentafluorochloroethane 1A'Cs
1477 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1478 CF3CFCl2 1,1-Dichlorotetrafluoroethane 1A'Cs
1479 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
1480 C2F6 hexafluoroethane 1A1gD3d
1481 C2Cl6 hexachloroethane 1A1gD3d
1482 C6H4F2 orthodifluorobenzene 1A1C2v
1483 C6H4F2 1,4-difluorobenzene 1AgD2h
1484 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1485 C9H8 Indene 1A'Cs
1486 C9H12 n-propyl benzene 1A'Cs
1487 C9H20 Nonane 1A1C2v
1488 C5H4N4 purine 1ACs
1489 C8H7N Indole 1A'Cs
1490 C3H3N3O3 cyanuric acid 1A1'D3h
1491 C6H5NO2 Nitrobenzene 1A1C2v
1492 C6H5COOH benzoic acid 1A'Cs
1493 CH3COC6H5 acetophenone 1AC1
1494 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1495 C10H8 Azulene 1A1C2v
1496 C10H8 Azulene 1A'Cs
1497 C10H8 naphthalene 1AgD2h
1498 C10H16 adamantane 1A1Td
1499 C10H22 Decane 1AGC2h
1500 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1501 C3F8 perfluoropropane 1A1C2v
1502 Fe(C5H5)2 ferrocene 1A1'D5h
1503 C12H8 biphenylene 1AgD2h
1504 C12H10 biphenyl 1AD2
1505 C12H10 Heptalene 1AC2
1506 C6H12O6 Inositol 1A1GD3d
1507 C6F6 hexafluorobenzene 1A1GD6h
1508 C14H10 Anthracene 1AgD2h
1509 C12H10N2 azobenzene 1AGC2h
1510 C16H10 Pyrene 1AgD2h
1511 C24H12 Coronene 1A1GD6h

Species NOT done yet
count Species Name file name problem
1 D Deuterium atom d  
2 D- Deuterium atom anion d-  
3 D+ Deuterium atom cation d+  
4 H+ Hydrogen atom cation h+  
5 KH+ Potassium hydrogen cation kh+  
6 Zn- Zinc atom anion zn-  
7 Zn+ Zinc atom cation zn+  
8 CaH+ Calcium monohydride cation cah+  
9 TiH Titanium monohydride tih  
10 ZnH+ Zinc, protonated znh+  
11 BeH2+ Beryllium dihydride cation beh2+  
12 Sc Scandium atom sc  
13 Sc+ Scandium cation sc+  
14 Ga Gallium atom ga  
15 Ga- Gallium atom anion ga-  
16 Ga+ Gallium atom cation ga+  
17 ScH Scandium monohydride sch  
18 ScH+ Scandium monohydride cation sch+  
19 GaH Gallium monohydride gah  
20 GaH+ Gallium monohydride cation gah+  
21 BH2- boron dihydride anion bh2-  
22 BH2+ Boron dihydride cation bh2+  
23 ScH3 Scandium trihydride sch3  
24 GaH3 Gallium trihydride gah3  
25 BH4 borohydride bh4  
26 Ti- Titanium atom anion ti-  
27 Ti+ Titanium atom cation ti+  
28 Ge- Germanium anion ge-  
29 Ge+ Germanium cation ge+  
30 Sn Tin atom sn  
31 Sn+ Tin cation sn+  
32 GeH germylidene geh  
33 GeH+ Germaniun monohyrdide cation geh+  
34 GeH2 germylene geh2  
35 GeH2- germylene anion geh2-  
36 GeH3 Germyl radical geh3  
37 GeH3+ germyl cation geh3+  
38 CD4 methane-d4 cd4  
39 CH2D2 methane-d2 ch2d2  
40 CH3D methane-d ch3d  
41 CHD3 methane-d3 chd3  
42 SiH2D2 silane-d2 sih2d2  
43 SnH4 Stannane snh4  
44 SiH5+ Silane, protonated sih5+  
45 V Vanadium atom v  
46 V+ Vanadium atom cation v+  
47 As- Arsenic anion as-  
48 As+ Arsenic cation as+  
49 Sb Antimony atom sb  
50 AsH+ Arsenic monohydride cation ash+  
51 SbH Antimony monohydride sbh  
52 NH2+ Amino cation nh2+  
53 AsH2+ Arsenic dihydride cation ash2+  
54 NH3- Ammonia anion nh3-  
55 SbH3 Stibine sbh3  
56 AsH4+ Arsonium ash4+  
57 NH4 Ammonium radical nh4  
58 PH4 Phosphoranyl radical ph4  
59 Cr Chromium atom cr  
60 Te Tellurium atom te  
61 Te+ Tellurium atom cation te+  
62 CrH Chromium hydride crh  
63 CrH+ Chromium hydride cation crh+  
64 TeH Telluryl radical teh  
65 H2Te Hydrogen Telluride h2te  
66 H3Se+ Hydrogen Selenide, protonated h3se+  
67 Mn Manganese atom mn  
68 I Iodine atom iodine  
69 I- Iodine atom anion iodine-  
70 I+ Iodine atom cation iodine+  
71 HI Hydrogen iodide hi  
72 HI+ Hydrogen iodide cation hi+  
73 H2Br+ protonated hydrogen bromide h2br+  
74 H2I+ Iodonium h2i+  
75 Kr Krypton atom kr  
76 Kr+ Krypton cation kr+  
77 Xe Xenon atom xe  
78 HeLi+ Helium Lithium cation heli+  
79 KrH+ Protonated Krypton krh+  
80 XeH+ Xenon, protonated xeh+  
81 H2Ar H2 Ar dimer h2ar  
82 Co Cobalt atom cobalt  
83 Ni Nickel atom ni  
84 LiK Lithium Potassium lik  
85 NaK Sodium Potassium nak  
86 NaK+ Sodium Potassium diatomic cation nak+  
87 K2 Potassium diatomic k2  
88 LiBe Lithium Beryllium libe  
89 LiMg Lithium magnesium limg  
90 NaBe Sodium Beryllium nabe  
91 NaMg Sodium Magnesium namg  
92 BeMg Beryllium Magnesium bemg  
93 Ca2 Calcium diatomic ca2  
94 LiB Lithium boride lib  
95 LiAl Lithium Aluminum lial  
96 NaAl Sodium aluminum naal  
97 BeB Beryllium monoboride beb  
98 B2+ Boron diatomic cation b2+  
99 BAl Boron Aluminum bal  
100 BGa Boron Gallium bga  
101 AlGa Aluminum Gallium alga  
102 Ga2 Gallium diatomic ga2  
103 HBBH Diborane(2) hbbh  
104 B2H6+ Diborane cation b2h6  
105 Al2H6 dialane al2h6  
106 Ga2H6 digallane ga2h6  
107 LiC Lithium Carbide lic  
108 BeC Beryllium Carbide bec  
109 CaC Calcium monocarbide cac  
110 AlC Aluminum carbide alc  
111 BSi Boron silicide bsi  
112 GeC Germanium monocarbide gec  
113 SiGe Silicon Germanium sige  
114 Ge2 Germanium diatomic ge2  
115 C2H2+ acetylene cation c2h2+  
116 H2CC- vinylidene anion h2cc-  
117 HCCH- acetylene anion c2h2-  
118 Si2H2 disilyne si2h2  
119 CuCH3 monomethyl copper cuch3  
120 CH2BH methyleneborane ch2bh  
121 C2H3- vinyl anion c2h3-  
122 Si2H4 Disilene si2h4  
123 CH3BH2 methylborane ch3bh2  
124 C2H5- Ethyl anion c2h5-  
125 GeH3CH3 methyl germane geh3ch3  
126 C2H7+ Ethane, protonated c2h7+  
127 LiP Lithium monophosphide lip  
128 MgN Magnesium Nitride mgn  
129 BP Boron monophosphide bp  
130 AlP Aluminum monophosphide alp  
131 GaN Gallium mononitride gan  
132 GaP Gallium monophosphide gap  
133 GaAs Gallium arsenide gaas  
134 AsN Arsenic mononitride asn  
135 AsP Arsenic monophosphide asp  
136 SbN Antimony nitride sbn  
137 HNC+ hydrogen isocyanide cation hnc+  
138 HCP+ Phosphaethyne cation hcp+  
139 LiNH2 lithium amide linh2  
140 HBNH Boranimine hbnh  
141 CNH2 Aminomethylidyne radical cnh2  
142 H2CN Dihydrogen cyanide radical h2cn  
143 HCNH methyleneazane hcnh  
144 HCNH+ N-protonated HCN hcnh+  
145 H2NN Isodiazene h2nn  
146 N2H2 (Z)-Diazene n2h2z  
147 N2H2+ trans-diazene cation n2h2+  
148 CH2NH+ Methanimine cation ch2nh+  
149 CHNH2 aminomethylene chnh2  
150 CHNH2+ Aminocarbene cation chnh2+  
151 BH2NH2 Boranamine bh2nh2  
152 SiH3NH2 Silane, amino sih3nh2  
153 N2H5+ protonated hydrazine n2h5+  
154 BH3PH3 borane phosphine bh3ph3  
155 CH3PH3+ methyl phosphine, protonated ch3ph3+  
156 N2H7+ ammonia ammonium dimer n2h7+  
157 LiS Lithium monosulfide lis  
158 LiS+ Lithium sulfide cation lis+  
159 KO Potassium monoxide ko  
160 KO+ Potassium monoxide cation ko+  
161 NaS Sodium sulfide nas  
162 LiSe Lithium monoselenide lise  
163 CaS Calcium sulfide cas  
164 ScO Scandium monoxide sco  
165 GaO Gallium monoxide gao  
166 GaS Gallium monosulfide gas  
167 CO+ carbon monoxide cation co+  
168 GeO+ Germanium monoxide cation geo+  
169 GeS Germanium monosulfide ges  
170 SiSe Silicon Monoselenide sise  
171 SiSe+ Silicon Monoselenide cation sise+  
172 GeSe Germanium monoselenide gese  
173 VO Vanadium monoxide vo  
174 NSe Nitrogen monoselenide nse  
175 AsS Arsenic monosulfide ass  
176 PSe Phosphorus monoselenide pse  
177 AsSe Arsenic monoselenide asse  
178 O2-- dioxygen dianion o2--  
179 TeO Tellurium monoxide teo  
180 Te2 Tellurium diatomic te2  
181 KOH Potassium hydroxide koh  
182 COH Hydroxymethylidyne coh  
183 COH+ Carbon Monoxide, protonated coh+  
184 NOH Hydroxyimidogen noh  
185 NOH+ O-protonated nitric oxide noh+  
186 HNS Sulfur imide hns  
187 HO2 Hydroperoxy radical ho2  
188 HSO+ Sulfur Monoxide, S-protonated HSO+  
189 SOH Sulfur Hydroxide soh  
190 SOH+ Sulfur Monoxide, protonated soh+  
191 HS2 Thiosulfeno radical hs2  
192 HOCH hydroxycarbene hoch  
193 H2CS- thioformaldehyde anion h2cs-  
194 H2CS+ thioformaldehyde cation h2cs+  
195 H2CSe Selenoformaldehyde h2cse  
196 H2NO nitroxide h2no  
197 H2OO water oxide h2oo  
198 HOSH hydrogen thioperoxide hosh  
199 H2S2+ hydrogen disulfide cation h2s2+  
200 H2Se2 hydrogen diselenide h2se2  
201 CH3O+ Methoxy cation ch3o+  
202 H2CSH+ Thioformaldehyde, protonated h2csh+  
203 NH2OH+ Hydroxylamine cation nh2oh+  
204 NH3O Ammonia Oxide nh3o  
205 H2POH Phosphinous acid h2poh  
206 H3PO Phosphine oxide h3po  
207 NH2SH Thiohydroxylamine nh2sh  
208 NH3S sulfidoazane nh3s  
209 SiH3OH silanol sih3oh  
210 NH2OH2+ protonated hydroxylamine nh2oh2+  
211 NH3OH+ N-protonated hydroxylamine nh3oh+  
212 CH3OH2+ Methanol, protonated ch3oh2+  
213 CH3SH2+ protonated methylsulfide ch3sh2+  
214 H5O2+ Dihydroxonium ion h5o2+  
215 LiI Lithium Iodide lii  
216 NaI Sodium Iodide nai  
217 KI Potassium Iodide ki  
218 TiCl Titanium Monochloride ticl  
219 ZnF+ Zinc monofluoride cation znf+  
220 CaBr Calcium monobromide cabr  
221 ScF Scandium monofluoride scf  
222 BBr Boron monobromide bbr  
223 GaF Gallium monofluoride gaf  
224 GaF+ Gallium monofluoride cation gaf+  
225 AlBr Aluminum monobromide albr  
226 GaCl Gallium monochloride gacl  
227 GaCl+ Gallium monochloride cation gacl+  
228 AlI Aluminum monoiodide ali  
229 GaBr Gallium monobromide gabr  
230 CBr Carbon monobromide cbr  
231 GeF Germanium monofluoride gef  
232 GeF+ Germanium monofluoride cation gef+  
233 GeCl Germanium monochloride gecl  
234 GeCl+ Germanium monochloride cation gecl+  
235 SiBr Silicon monobromide sibr  
236 SiBr+ Silicon monobromide cation sibr+  
237 NBr nitrogen monobromide nbr  
238 AsCl Arsenic monochloride ascl  
239 PBr Phosphorus monobromide pbr  
240 SbF Antimony monofluoride sbf  
241 SbCl Antimony monochloride sbcl  
242 BrO- Bromine monoxide anion bro-  
243 BrO+ Bromine monoxide cation bro+  
244 SeF Selenium monofluoride sef  
245 SBr Sulfur monobromide radical sbr  
246 SBr+ Sulfur monobromide cation sbr+  
247 SeCl Selenium monochloride secl  
248 IO Iodine monoxide io  
249 SeBr Selenium monobromide sebr  
250 IF Iodine monofluoride if  
251 ICl Iodine monochloride icl  
252 IBr Iodine monobromide ibr  
253 I2 Iodine diatomic i2  
254 I2+ Iodine diatomic cation i2+  
255 HCCl Chloromethylene hccl  
256 HSiF fluorosilylene hsif  
257 HSiCl Chlorosilylene hsicl  
258 HSiBr monobromosilylene hsibr  
259 CHBr bromomethylene chbr  
260 HOCl+ hypochlorous acid cation hocl+  
261 HOBr+ Hypobromous acid cation hobr+  
262 HOI Hypoiodous acid hoi  
263 F2H+ Fluorine, protonated f2h+  
264 FHF Hydrogen difluoride fhf  
265 FHF- Hydrogen difluoride anion fhf-  
266 ClFH+ Chlorine fluoride, F-protonated clfh+  
267 FClH+ Chlorine fluoride, Cl-protonated fclh+  
268 Cl2H+ Chlorine, protonated cl2h+  
269 CH2Br bromomethyl radical ch2br  
270 CH2F+ fluoromethyl cation ch2f+  
271 CH2Cl+ chloromethyl cation ch2cl+  
272 CH3F+ methyl fluoride cation ch3f+  
273 CD3F methylfluoride-d3 cd3f  
274 CD3Cl methyl chloride d3 cd3cl  
275 CH3Cl+ Methyl chloride cation ch3cl+  
276 GeH3F monofluorogermane geh3f  
277 GeH3Cl monochlorogermane geh3cl  
278 SiH3Br bromosilane sih3br  
279 CH3I methyl iodide ch3i  
280 SiH3I Silyl Iodide sih3i  
281 NH3Cl+ protonated monochloroammonia nh3cl+  
282 CH3ClH+ methyl chloride, protonated ch3clh+  
283 NH4Cl Ammonium chloride nh4cl  
284 LiNe+ Lithium Neon cation line+  
285 Ne2+ Neon diatomic cation ne2+  
286 Ar2 Argon diatomic ar2  
287 Ar2+ Argon diatomic cation ar2+  
288 Li3 Lithium trimer li3  
289 Li3+ Lithium trimer cation li3+  
290 SiC2 Silicon dicarbide sic2  
291 C3H3 cyclopropenyl radical cpr  
292 CH3CHCH 1-propenyl radical ch3chch  
293 C3H7+ cyclopropane, protonated c3h7+  
294 CH3CHCH3 Isopropyl radical isopropyl  
295 CH3CHCH3+ Isopropyl cation prop2yl+  
296 Si3H8 trisilane si3h8  
297 LiCN lithium cyanide licn  
298 CuCN Copper cyanide cucn  
299 ZnCN Zinc monocyanide zncn  
300 ZnNC Zinc isocyanide znnc  
301 AlCN Aluminum monocyanide alcn  
302 AlNC Aluminum isocyanide alnc  
303 CN2 3H-Diazirin-3-ylidene cn2  
304 CNN Diazocarbene cnn  
305 NCN Cyanoimidogen ncn  
306 N3+ azide cation n3+  
307 HCCN cyanomethylene hccn  
308 HCNN diazomethyl radical hcnn  
309 HN3+ Hydrazoic acid cation hn3+  
310 HNNNH+ 1,2-Triazadienium n2h3+  
311 NH2NN+ hydrazoic acid, protonated nh2nn+  
312 H2CCNH Ethenimine ch2cnh  
313 H2CNCH methyleneaminomethylene ch2nch  
314 HCCNH2 Ethynamine hccnh2  
315 HCNCH2+ 2H-Azirine cation hcnch2+  
316 HNCNH2+ diiminomethane, protonated hncnh2+  
317 NCNH3+ Cyanamide, protonated ncnh3+  
318 NH2CNH+ cyanamide, cn protonated nh2cnh+  
319 NH3CN+ cyanamide, amine protonated nh3cn+  
320 CH2CHNH vinylazine ch2chnh  
321 CH3CHN methylmethaniminyl radical ch3chn  
322 NH2BHNH2 diaminoborane nh2bhnh2  
323 C2H5NH+ Protonated Aziridine c2h5nh+  
324 C2H6N+ aziridine, protonated c2h6n+  
325 NH2CH2NH2 diaminomethane nh2ch2nh2  
326 CH3PHCH3 dimethylphosphine ch3phch3  
327 NH2CH2NH3+ diaminoethane, protonated pdam  
328 (CH3)2NH2+ dimethylammonium cation dmam  
329 CH3CH2NH3+ ethylamine, protonated pea  
330 Li2O+ dilithium oxide cation li2o+  
331 Li2S dilithium sulfide li2s  
332 Na2S Sodium sulfide na2s  
333 LiO2 Lithium dioxide lio2  
334 NaO2 Sodium superoxide nao2  
335 SCN- thiocyanide anion scn-  
336 NNS Nitrogen sulfide nns  
337 PPO Phosphorus oxide phosphide ppo  
338 SiS2 Silicon disulfide sis2  
339 SCSe Carbon sulfide selenide scse  
340 GeS2 Germanium disulfide ges2  
341 CSe2 Carbon diselenide cse2  
342 SCTe Carbon sulfide Telluride scte  
343 NSO sulfinyl amidogen NSO  
344 SNO Nitrogen oxide sulfide sno  
345 AsO2 Aresenic dioxide aso2  
346 S3- Sulfur trimer anion s3-  
347 S3+ Sulfur trimer cation s3+  
348 SeO2+ Selenium dioxide cation seo2+  
349 TeO2 Tellurium Dioxide teo2  
350 CS2H+ Carbon disulfide, protonated cs2h+  
351 HNCS Isothiocyanic acid hncs  
352 HSCN thiocyanic acid hscn  
353 HNNO nitrosoazane hnno  
354 HNNO+ Nitrous oxide, N-protonated hnno+  
355 NNOH+ Nitrous Oxide, O-protonated nnoh+  
356 HCOO formate neutral radical hcoo  
357 O3H+ protonated ozone o3h+  
358 SO2H+ protonated sulfur dioxide so2h+  
359 CH2CS Thioketene ch2cs  
360 Be(OH)2 Beryllium hydroxide beo2h2  
361 Mg(OH)2 Magnesium dihydroxide h2mgo2  
362 NH2NO Nitrosamide nh2no  
363 H2COO Dioxymethyl radical h2coo  
364 H2COO+ dioxymethyl cation h2coo+  
365 H2O3 Hydrogen trioxide h2o3  
366 HSSSH trisulfane hsssh  
367 CH2BOH hydroxy(methylene)borane ch2boh  
368 BH3CO Borane carbonyl bh3co  
369 CH3BO Borane, methyloxo- ch3bo  
370 CH2COH+ ketene, protonated ch2coh+  
371 CH3NO nitrosomethane ch3no  
372 CNOH3 1,2-oxaziridine cnoh3  
373 HOCHNH hydroxymethylimine hochnh  
374 CHSNH2 thioformamide chsnh2  
375 NHCHSH Methanimidothioic acid nhchsh  
376 C2H4O+ ethylene oxide cation c2h4o+  
377 CH3CHO+ acetaldehyde cation ch3cho+  
378 H2COCH2+ Methyl, (methyleneoxoniumyl)- h2coch2+  
379 CH2CHSH Ethenethiol ch2chsh  
380 H2CONH2+ protonated formamide h2conh2+  
381 NH2CHOH+ Formamide, O-protonated nh2choh+  
382 NH3CHO+ Formamide, N-Protonated nh3cho+  
383 CH2(OH)2 methanediol ch2o2h2  
384 CH3SSH Hydrogen methyl disulfide ch3ssh  
385 HSCH2SH Methanedithiol ch4s2  
386 C2H4OH+ ethylene oxide, protonated c2h4oh+  
387 CH2CH2OH 2-hydroxy ethyl radical ch2ch2oh  
388 CH3CH2O Ethoxy radical ethoxy  
389 CH3CHOH 1-hydroxy-ethyl radical ch3choh  
390 CH3CHOH+ acetaldehyde, protonated ch3choh+  
391 CH3OCH2 methoxymethyl radical ch3och2  
392 NH2CH2OH aminomethanol nh2ch2oh  
393 CH3SCH3+ dimethyl sulfide cation mesme+  
394 CH3SeCH3 dimethylselenide dmse  
395 CuF2 Copper difluoride cuf2  
396 CNF iso cyanogen fluoride cnf  
397 ICN Cyanogen iodide icn  
398 FBO Boron monofluoride monoxide fbo  
399 BeF2 Beryllium fluoride bef2  
400 MgF2 Magnesium fluoride mgf2  
401 BeCl2 Beryllium chloride becl2  
402 CaCl2 Calcium Chloride cacl2  
403 BeBr2 Beryllium bromide bebr2  
404 CaBr2 Calcium dibromide cabr2  
405 FCO Carbonyl fluoride fco  
406 FCO+ Carbonyl fluoride cation fco+  
407 ClCO carbonyl monochloride clco  
408 BF2 Boron difluoride radical bf2  
409 FNS Thionitrosyl fluoride fns  
410 FSN Thiazyl fluoride fsn  
411 OPCl Phosphorus oxychloride opcl  
412 INO Nitrosyl iodide ino  
413 CFCl chlorofluoromethylene cfcl  
414 SiF2+ Silicon difluoride cation sif2+  
415 GeF2 Germanium difluoride gef2  
416 GeCl2 Germanium dichloride gecl2  
417 CBr2 dibromomethylene cbr2  
418 FOO+ Fluorine dioxide cation foo+  
419 ClSO Sulfur chloride oxide clso  
420 BrOO Bromine dioxide broo  
421 PF2 Phosphorus difluoride pf2  
422 PF2+ Phosphorus difluoride cation pf2+  
423 FClO chlorosyl fluoride fclo  
424 ClOF Chlorine hypofluorite clof  
425 SeF2 Selenium difluoride sef2  
426 SeCl2 Selenium Dichloride secl2  
427 SBr2 Sulfur dibromide sbr2  
428 SeBr2 Selenium dibromide sebr2  
429 F3- trifluoride anion f3-  
430 Cl3- trichloride anion cl3-  
431 Br3- tribromide anion br3-  
432 I3- triiodide i3-  
433 SFCl Sulfur chloride fluoride sfcl  
434 HCCCl Chloroacetylene hcccl  
435 HCCBr bromoacetylene hccbr  
436 HFCO+ formyl fluoride cation hfco+  
437 CHCl2 dichloromethyl radical chcl2  
438 CHF2+ difluoromethyl cation chf2+  
439 CHFCl Chlorofluoromethyl radical chfcl  
440 CHFCl+ Chlorofluoromethyl cation chfcl+  
441 CHCl2+ dichloromethyl cation chcl2+  
442 CHBr2 dibromomethyl radical chbr2  
443 NHF2 difluoramine nhf2  
444 NHCl2 dichloroamine nhcl2  
445 SiH2F2 difluorosilane sih2f2  
446 CH2FI fluoroiodomethane ch2fi  
447 CH2ClI chloroiodomethane ch2cli  
448 CH2BrI bromoiodomethane ch2bri  
449 CH2I2 Diiodomethane ch2i2  
450 CH3MgBr Methyl Magnesium Bromide ch3mgbr  
451 C2H3I Vinyl iodide c2h3i  
452 CH2FOH fluoromethanol ch2foh  
453 CH2CH2Cl 2-chloroethyl radical ch2ch2cl  
454 CHClCH3 1-chloroethyl radical chclch3  
455 CH3SiFH2 fluoromethylsilane ch3sifh2  
456 C2H5I Ethyl iodide c2h5i  
457 KrF2 Krypton difluoride krf2  
458 XeF2 Xenon difluoride xef2  
459 B4H10 Tetraborane(10) b4h10  
460 C4H4 Tetrahedrane c4h4  
461 CH3CHCHCH2 methylallyl radical c4h7  
462 C4H8 methylcyclopropane mcp  
463 B(CH3)3 trimethylborane bme3  
464 Li3N trilithium nitride li3n  
465 As4 Arsenic tetramer as4  
466 H2CNCN cyanamide, methylene ch2ncn  
467 HNCCNH Ethenediimine hnccnh  
468 CH3N3 methyl azide ch3n3  
469 NH2CCNH2 Diaminoacetylene daa  
470 NH2CH2CN Aminoacetonitrile aan  
471 CH3NHN2+ methyl azide, protonated ch3nhn2+  
472 CH3NNCH3 (Z)-1,2-Dimethyldiazene dmdiazz  
473 H2NCHCHNH2 diaminoethylene dae  
474 CH6N3+ guanidinium ch6n3+  
475 CH7N3 triaminomethane tam  
476 C3H7N Azetidine azet  
477 P(CH3)3 trimethylphosphine tmp  
478 N(SiH3)3 trisilylamine tsa  
479 (CH3)3NH+ protonated trimethyl amine ptma  
480 C3H7NH3+ n-propylamine, protonated c3h7nh2  
481 Li2O2 dilithium dioxide li2o2  
482 Na2O2 disodium dioxide na2o2  
483 K2O2 dipotassium dioxide k2o2  
484 C3O Tricarbon monoxide c3o  
485 S2N2 Disulfur dinitride s2n2  
486 CO3 Carbon trioxide co3  
487 CS3-- Carbonotrithioate cs3--  
488 NO3- nitrate anion no3-  
489 NO3+ nitrogen trioxide cation no3+  
490 SO3-- Sulfate dianion so3--  
491 SeO3 selenium trioxide seo3  
492 S4 Sulfur tetramer s4  
493 TeO3 Tellurium trioxide teo3  
494 HSO3 Hydroxysulfonyl radical hso3  
495 NH2NO2 nitramide nh2no2  
496 C2H2CO cyclopropenone c2h2co  
497 C3H2O Propadienal c3h2o  
498 HCCCHO 2-propynal hcccho  
499 H2CS3 thiocarbonic acid h2cs3  
500 H2NO3+ Nitric Acid, Protonated h2no3+  
501 H2SO3 Sulfurous acid h2so3  
502 C2H3NO Nitrosoethylene c2h3no  
503 CH3NCO methylisocyante ch3nco  
504 HOCH2CN cyanomethanol hoch2cn  
505 NH2COOH Carbamic acid nh2cooh  
506 H3AlO3 Aluminum hydroxide h3alo3  
507 H3CO3+ carbonic acid, protonated h3co3+  
508 NH2COOH2+ Carbamic acid, O-protonated nh2cooh2+  
509 NH3COOH+ protonated Carbamic acid nh3cooh+  
510 CH3COCH2 Acetonyl radical ch3coch2  
511 CH2C(OH)NH2 1-amino vinyl alchohol ava  
512 CH3C(OH)=NH Ethaninidic acid eia  
513 CH3CSNH2 Ethanethioamide ch3csnh2  
514 CH5N2O+ urea, N-protonated ch4n2o+  
515 H2NCOHNH2+ urea, protonated ureah+  
516 CH3NNCH3 (E)-1,2-Dimethyldiazene dmdiaze  
517 C3H5OH Cyclopropanol cproh  
518 C3H6O Acetone enol enol  
519 C3H6O Oxetane oxetane  
520 CH3CSCH3 Thioacetone ch3csch3  
521 CH3SOCH3 Dimethyl sulfoxide dmso  
522 CH3COHCH3+ acetone, protonated acetoneh+  
523 CH3OC2H5 Ethane, methoxy- etome  
524 Li2F2 Lithium fluoride dimer li2f2  
525 Na2F2 Sodium Fluoride Dimer na2f2  
526 FNO2 Nitryl fluoride fno2  
527 FONO Nitrosyl hypofluorite fono  
528 ClONO chlorine nitrite clono  
529 CF2O+ Carbonic difluoride cation f2co+  
530 Cl2CS Thiophosgene cl2cs  
531 BClF2 Chlorodifluoroborane bclf2  
532 ScF3 Scandium trifluoride ScF3  
533 BCl3+ Boron Trichloride cation bcl3+  
534 GaF3 Gallium trifluoride gaf3  
535 GaCl3 Gallium trichloride gacl3  
536 BBr3 Boron tribromide bbr3  
537 AlBr3 Aluminum Bromide albr3  
538 ClO3 Chlorine trioxide clo3  
539 BrO3- Bromate anion bro3-  
540 CF2Cl difluorochloromethyl radical cf2cl  
541 SiF3 Silicon trifluoride radical sif3  
542 SiF3+ Silicon trifluoride cation sif3+  
543 CFCl2 dichlorofluoromethyl radical cfcl2  
544 CBr3 tribromomethyl radical cbr3  
545 FOOF Perfluoroperoxide foof  
546 ClO2F Chloryl fluoride clo2f  
547 F2SO Thionyl Fluoride f2so  
548 SSCl2 Thiothionyl chloride sscl2  
549 SbF3 Antimony Trifluoride sbf3  
550 AsCl3 Arsenous trichloride ascl3  
551 SbCl3 Antimony Trichloride sbcl3  
552 NBr3 Nitrogen Tribromide nbr3  
553 PBr3 Phosphorus tribromide pbr3  
554 AsBr3 Arsenic tribromide asbr3  
555 NI3 Nitrogen triiodide ni3  
556 PI3 Phosphorus triiodide pi3  
557 SF3 Sulfur trifluoride sf3  
558 ClF3 Chlorine trifluoride clf3  
559 IF3 iodone trifluoride if3  
560 HClO3 Chloric Acid hclo3  
561 SiHF3 trifluorosilane sihf3  
562 CDCl3 trichloromethane-d cdcl3  
563 CHFClBr fluorochlorobromomethane chfclbr  
564 CHF2I difluoroiodomethane chf2i  
565 CHBr2F dibromofluoromethane chbr2f  
566 CHFClI fluorochloroiodomethane chfcli  
567 CHCl2I dichloroiodomethane chcl2i  
568 CHI3 Iodoform chi3  
569 NF3H+ protonated nitrogen trifluoride nf3h+  
570 AsF3H+ Arsenic trifluoride, protonated asf3h+  
571 C2H2ClF 1-chloro-1-fluoroethylene c2h2clf  
572 CHFCHCl (E)-1-chloro-2-fluoroethene chfchcle  
573 CHFCHClz (Z)-1-Chloro-2-fluoroethene chfchclz  
574 C2H2Br2 1,1-dibromoethene c2h2br2  
575 CHBrCHBr Ethene, 1,2-dibromo-, (E)- chbrchbre  
576 CHBrCHBr Ethene, 1,2-dibromo-, (Z)- chbrchbrz  
577 CH2FCHO Fluoroacetaldehyde ch2fcho  
578 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- ch2fch2cl  
579 CH2BrCH2Cl 1-bromo-2-chloroethane ch2brch2cl  
580 CH2CFCH3 2-fluoropropene 2fpro  
581 CH2CHCH2F Allyl Fluoride allylf  
582 CH3CHCHF trans-1-Fluoro-1-propene propene1ft  
583 CH2FCH2OH 2-fluoroethanol ch2fch2oh  
584 CH2ClCH2OH2+ 2-chloroethanol, protonated ch2clch2oh2+  
585 CH2FCH2CH3 1-Fluoropropane prf1  
586 CH3CHFCH3 2-Fluoropropane prf2  
587 C3H9O+ trimethyl oxonium cation c3h9o+  
588 B5H9 pentaborane9 b5h9  
589 C5H4 pentatetraene ptrene  
590 C5H6 Propellane propellane  
591 C5H8 1-pentyne a1pentyne  
592 C5H8 Bicyclo[1.1.1]pentane bcp  
593 C5H8 Ethenylcyclopropane c693867  
594 CH3CCCH2CH3 2-Pentyne 2pentyne  
595 C3H3N2 imidazolyl radical im  
596 C3H3N2- imidizolyl anion im-  
597 C2H3N3 1H-1,2,4-Triazole c288880  
598 C4H4N pyrrolide radical c4h4n  
599 C4H4N- pyrrolide anion c4h4n-  
600 C4H5N 2H-pyrrole pyrrole2  
601 C4H5N 3H-pyrrole pyrrole3  
602 CH2CHCH2CN Allylcyanide ch2chch2cn  
603 C4H6N+ pyrrole, alpha-protonated appyr  
604 C4H6N+ pyrrole, beta-protonated bppyr  
605 C4H6N+ pyrrole, protonated ppyr  
606 B2O3 diboron trioxide b2o3  
607 MgCO3 Magnesium Carbonate mgco3  
608 BeCO3 Beryllium Carbonate beco3  
609 ONONO Nitrosyl nitrite onono  
610 HOONO2 peroxy nitric acid hoono2  
611 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
612 C3H2O2 Propiolic acid c3h2o2  
613 CHOOCHO diformyl ether choocho  
614 H2SeO4 Selenic acid h2seo4  
615 C3H3NS Thiazole thiazole  
616 H3PO4 Phosphoric Acid h3po4  
617 CH3COCCH 3-butyn-2-one c1423605  
618 C4H4Se selenophene c4h4se  
619 HOCHCCHOH allenediol aldiol  
620 C2H4O3 1,2,3-trioxolane c2h4o3  
621 CH3SO2NH2 methanesulfonamide ch3so2nh2  
622 HCOOC2H5 Ethyl formate faee  
623 C4H8O Furan, tetrahydro- thf  
624 C4H10O Methyl propyl ether meopr  
625 C4H10O+ 1-Butanol cation butanol1+  
626 C4H9SH 1-Butanethiol bush  
627 ClONO2 Chlorine nitrate clono2  
628 SO2F2 Sulfuryl fluoride so2f2  
629 TiF4 Titanium tetrafluoride tif4  
630 CCl4+ Carbon tetrachloride cation ccl4+  
631 CBrCl2F bromodichlorofluoromethane cbrcl2f  
632 CF3I trifluoroiodomethane cf3i  
633 GeCl4 Germanium Tetrachloride gecl4  
634 CBr2ClF dibromochlorofluoromethane cbr2clf  
635 CBr2Cl2 dibromodichloromethane cbr2cl2  
636 CCl3I trichloroiodomethane ccl3i  
637 CFClBrI fluorochlorobromoiodomethane cfclbri  
638 CBr3Cl tribromochloromethane cbr3cl  
639 CF2I2 difluorodiiodomethane cf2i2  
640 CCl2I2 dichlorodiiodomethane ccl2i2  
641 SiBr4 Silicon tetrabromide sibr4  
642 CBr3I tribromoiododmethane cbr3i  
643 GeBr4 Germanium tetrabromide gebr4  
644 CI4 tetraiodomethane ci4  
645 SiI4 silicon tetraiodide sii4  
646 ClOF3 Chlorine trifluoride oxide clof3  
647 SeF4 Selenium tetrafluoride sef4  
648 SCl4 Sulfur tetrachloride scl4  
649 CF3OH trifluoromethanol cf3oh  
650 CH2ClCCCl 1,3-dichloropropyne ch2clcccl  
651 CHClCCHCl 1,3-dichloroallene chclcchcl  
652 CHCl2CCH 3,3-dichloropropyne chcl2cch  
653 PF3CH2 phosphorane, trifluoromethylene- pf3ch2  
654 CHF2CH2F Ethane, 1,1,2-trifluoro ch2fchf2  
655 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
656 NH3BCl3 Amminetrichloroboron nh3bcl3  
657 SiH3CCl3 (trichloromethyl)silane sih3ccl3  
658 CH2CClCHCH2 1,3-Butadiene, 2-chloro- c4h5cl  
659 CH2FCH2CH2F 1,3-difluoropropane ch2fch2ch2f  
660 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
661 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
662 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
663 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
664 CH2ClCHCHCH3 2-Butene, 1-chloro- bute2cl1  
665 C4H9F 1-fluorobutane butaf1  
666 CH3CHFCH2CH3 2-fluorobutane butaf2  
667 XeF4 Xenon tetrafluoride xef4  
668 C2H2N2O Furazan furazan  
669 CF3PH2 phosphine, (trifluoromethyl)- cf3ph2  
670 NH3BF3 Amminetrifluoroboron nh3bf3  
671 C6H5- phenyl anion phenyl-  
672 C6H6 Prismane prismane  
673 C6H6 1,2,4,5-Hexatetraene ht1245  
674 C6H6 3,4-Dimethylenecyclobutene cb34m  
675 C6H6 Benzvalene bv  
676 C6H6 Dewar Benzene dewar  
677 C6H6 Hexa-1,5-diene-3-yne hdy153  
678 C6H6 Trimethylenecycopropane tmcp  
679 C6H6+ Benzene cation c6h6+  
680 C6H7+ benzene, protonated c6h7+  
681 C6H8 (E)-hexa-2,3,4-triene c59660650  
682 C6H8 1,3-Cyclohexadiene cyhexadiene13  
683 C6H12 (E)-2-Hexene e2hexene  
684 C6H12 (E)-hex-3-ene e3hexene  
685 C6H12 (Z)-hex-2-ene z2hexene  
686 C6H12 (Z)-hex-3-ene z3hexene  
687 C6H12 2,3-dimethylbut-1-ene c563780  
688 C6H12 2,3-dimethyl-but-2-ene tmeet  
689 N3P3 1,3,5,2,4,6-Triazatriphosphorine n3p3  
690 C5H5N E-2,4-pentadienenitrile bdcn  
691 C5H6N+ Pyridinium c5h6n  
692 Li2CO3 Lithium Carbonate li2co3  
693 Na2CO3 Sodium Carbonate na2co3  
694 MgSO4 Magnesium Sulfate mgso4  
695 C3H2O3 vinylene carbonate vica  
696 C4H4O2 2(5H)-Furanone furanone  
697 C2H4O4 Formic acid dimer fadimer  
698 C2H5NO3 Nitric acid, ethyl ester c625581  
699 C5H6O 2H-Pyran pyran2  
700 C5H6O 2-methylfuran furan2m  
701 C5H6O 3-Methylfuran furan3m  
702 C5H6O Pentadienal pdal  
703 C4H8O2 Ethyl acetate c141786  
704 C5H12S 2-Butanethiol, 2-methyl- c1679090  
705 C4F2 difluorobutadiyne c4f2  
706 C2ClF3 Ethene, chlorotrifluoro- c2f3cl  
707 C2FCl3 fluorotrichloroethene c2fcl3  
708 C2Br4 tetrabromoethene c2br4  
709 SiF5- silicon pentafluoride anion sif5-  
710 SOF4 Sulfur tetrafluoride oxide sof4  
711 SF5 Sulfur pentafluoride sf5  
712 SF5+ pentafluoro sulfur cation sf5+  
713 SbCl5 Antimony pentachloride sbcl5  
714 IF5 pentafluoroiodine if5  
715 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- chfclchclf  
716 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR chfclchfcl  
717 CH2ClCCl3 1,1,1,2-tetrachloroethane ch2clccl3  
718 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro- chcl2chcl2  
719 CH2BrCBr3 1,1,1,2-tetrabromo ethane c2h2br4  
720 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane c2h2cl2f2  
721 C4H3ClO Furan, 2-chloro fur2cl  
722 C4H3ClO Furan,3-chloro fur3cl  
723 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
724 C4H8O2 Butanoic acid bua  
725 C7H8 cycloheptatriene cht  
726 C7H8 Quadricyclane qucy  
727 CH(CN)3 tricyanomethane mecn3  
728 HN=C=C(CN)2 Dicyanoketenimine c4hn3  
729 C6H13N cyclohexanamine cham  
730 C4H2O3 Maleic Anhydride malan  
731 C6H6O 2,5-Cyclohexadienone c5664335  
732 C6H5SH Benzenethiol phsh  
733 C4H8O2S Sulfolane sulfolane  
734 C7H10 Norbornene norbornene  
735 CH(C2H3)3 trivinyl methane tvm  
736 C6H12O hexanal c6h12o  
737 C6H12O Oxepane oxepane  
738 F2CCCF2 tetrafluoroallene pfa  
739 CF3COO- trifluoro acetate anion cf3coo-  
740 PF6 Hexafluorophosphate neutral pf6  
741 PF6- Hexafluorophosphate ion pf6-  
742 SeF6 Selenium hexafluoride sef6  
743 SF5Cl sulfur chloropentafluoride sf5cl  
744 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
745 CCl3CHCl2 pentachloroethane ccl3chcl2  
746 C8H6 Calicene calicene  
747 C8H6 benzocyclobutadiene bcbd  
748 CH3C6H4CH3 paraxylene pxylene  
749 C8H16 cyclooctane cyclooct  
750 C4O4-- squarate dianion c4o4--  
751 S4N4 Tetrasulfur tetranitride s4n4  
752 C6H12O2 Methyl pivalate c598981  
753 C4F4 tetrafluorcyclobutadiene c4f4  
754 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- al2cl6  
755 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
756 IF7 Iodine heptafluoride if7  
757 C6H4F2 metadifluorobenzene mdfb  
758 C6H4Cl2 1,3-dichlorobenzene dcb13  
759 C6H4Cl2 1,4-dichlorobenzene dcb14  
760 C6H5NO nitrosobenzene bzno  
761 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
762 C(CN)4 tetracyanomethane c5n4  
763 C3F6 hexafluoropropene c3f6  
764 C6H3F3 Benzene trifluoride 123 bzf3a  
765 C8H18O 1-Octanol octanol  
766 C10H10 bullvalene bullv  
767 C6N4 Tetracyanoethylene tcne  
768 C6N4- tetracyanoethylene anion tcne-  
769 C4F6 perfluorobutadiene c4f6  
770 Fe(CO)5 Iron pentacarbonyl ipc  
771 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
772 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
773 C12H8 Acenaphthylene acenaph  
774 S2F10 disulphur decafluoride s2f10  
775 C13H10 Fluorene fluorene  
776 C14H10 Phenanthrene phenanthrene  
777 C14H14 Bibenzyl bibenzyl  
778 C6H5COC6H5 benzophenone benzophenone  
779 C18H12 Tetracene tetracene  
780 C19H16 Triphenylmethane tpm  
781 C60 Buckminsterfullerene c60