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List of which calculations are completed at LSDA /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 anion 2SKh
13 He+ Helium atom cation 2SKh
14 HeH+ Helium hydride cation 1ΣC∞v
15 He2+ helium diatomic cation 2ΣuD∞h
16 Li Lithium atom 2SKh
17 Li- Lithium atom anion 1SKh
18 Li+ Lithium atom cation 1SKh
19 Na Sodium atom 2SKh
20 Na- Sodium atom anion 1SKh
21 Na+ Sodium atom cation 1SKh
22 K Potassium atom 2SKh
23 K- Potassium atom anion 1SKh
24 K+ Potassium atom cation 1SKh
25 Cu Copper atom 2SKh
26 Cu- Copper atom anion 1SKh
27 Cu+ Copper atom cation 1SKh
28 LiH Lithium Hydride 1ΣC∞v
29 LiH- lithium hydride anion 2ΣC∞v
30 LiH+ lithium hydride cation 2ΣC∞v
31 NaH sodium hydride 1ΣC∞v
32 NaH+ sodium hydride cation 2ΣC∞v
33 KH Potassium hydride 1ΣC∞v
34 KH+ Potassium hydrogen cation 2ΣC∞v
35 CuH Copper monohydride 1ΣC∞v
36 Be Beryllium atom 1SKh
37 Be- Beryllium atom anion 2PKh
38 Be+ Beryllium atom cation 2SKh
39 Mg Magnesium atom 1SKh
40 Mg- Magnesium atom anion 2PKh
41 Mg+ Magnesium atom cation 2SKh
42 Ca Calcium atom 1SKh
43 Ca- Calcium atom anion 2DKh
44 Ca+ Calcium atom cation 2SKh
45 Zn Zinc atom 1SKh
46 BeH beryllium monohydride 2ΣC∞v
47 BeH- berylium monohydride anion 1ΣC∞v
48 BeH+ beryllium monohydride cation 1ΣC∞v
49 MgH magnesium monohydride 2ΣC∞v
50 MgH- magnesium monohydride anion 1ΣC∞v
51 MgH+ magnesium monohydride cation 1ΣC∞v
52 CaH Calcium monohydride 2ΣC∞v
53 CaH+ Calcium monohydride cation 2ΣC∞v
54 TiH Titanium monohydride 4ΦC∞v
55 ZnH Zinc monohydride 2ΣC∞v
56 BeH2 beryllium dihydride 1ΣgD∞h
57 BeH2+ Beryllium dihydride cation 2ΣC∞v
58 BeH2+ Beryllium dihydride cation 2ΣuD∞h
59 MgH2 magnesium dihydride 1ΣgD∞h
60 CaH2 Calcium Hydride 1ΣgD∞h
61 ZnH2 Zinc hydride 1A1C2v
62 B Boron atom 2PKh
63 B Boron atom 4PKh
64 B- Boron atom anion 3PKh
65 B+ Boron atom cation 1SKh
66 Al Aluminum atom 2PKh
67 Al- Aluminum atom anion 3PKh
68 Al+ Aluminum atom cation 1SKh
69 Sc Scandium atom 2DKh
70 Sc+ Scandium cation 3DKh
71 BH Boron monohydride 1ΣC∞v
72 BH Boron monohydride 3ΠC∞v
73 BH- boron monohydride anion 2ΠC∞v
74 BH- boron monohydride anion 4ΣC∞v
75 AlH aluminum monohydride 1ΣC∞v
76 AlH- aluminum monohydride anion 2ΠC∞v
77 AlH+ aluminum monohydride cation 2ΣC∞v
78 ScH Scandium monohydride 1ΣC∞v
79 ScH+ Scandium monohydride cation 2ΣC∞v
80 BH2 boron dihydride 2A1C2v
81 BH2- boron dihydride anion 3B1C2v
82 BH2- boron dihydride anion 1A1C2v
83 BH2+ Boron dihydride cation 1ΣgD∞h
84 AlH2 aluminum dihydride 2A1C2v
85 AlH2- aluminum dihydride anion 1A1C2v
86 AlH2+ aluminum dihydride cation 1ΣgD∞h
87 BH3 boron trihydride 1A1'D3h
88 BH3- boron trihydride anion 2A2"D3h
89 BH3+ boron trihydride cation 2E'D3h
90 BH3+ boron trihydride cation 2B2C2v
91 AlH3 aluminum trihydride 1A1'D3h
92 AlH3- aluminum trihydride anion 2A2"D3h
93 AlH3+ aluminum trihydride cation 2ED3h
94 AlH3+ aluminum trihydride cation 2A1C2v
95 ScH3 Scandium trihydride 1A1'D3h
96 ScH3 Scandium trihydride 1A1C3v
97 BH4 borohydride 2B2C2v
98 BH4- borohydride anion 1A1Td
99 AlH4- Aluminum tetrahydride anion 1A1Td
100 C Carbon atom 3P0Kh
101 C Carbon atom 3P1Kh
102 C- Carbon atom anion 4SKh
103 C- Carbon atom anion 2DKh
104 C+ Carbon atom cation 2PKh
105 Si Silicon atom 3PKh
106 Si Silicon atom 1SKh
107 Si- Silicon atom anion 4SKh
108 Si+ Silicon atom cation 2PKh
109 Ti Titanium atom 3FKh
110 Ge Germanium atom 3PKh
111 CH Methylidyne 2Π1/2C∞v
112 CH Methylidyne 4Σ-C∞v
113 CH- methylidyne anion 3ΣC∞v
114 CH+ Methylidyne cation 1ΣC∞v
115 SiH Silylidyne 2ΠC∞v
116 SiH- silicon monohydride anion 3ΣC∞v
117 SiH+ silicon monohydride cation 1ΣC∞v
118 GeH germylidene 2ΠC∞v
119 CH2 Methylene 3B1C2v
120 CH2 Methylene 3ΣGD∞h
121 CH2 Methylene 1A1C2v
122 CH2+ methylene cation 2A1C2v
123 CH2+ methylene cation 2ΠD∞h
124 SiH2 silicon dihydride 1A1C2v
125 SiH2 silicon dihydride 3B1C2v
126 SiH2- silicon dihydride anion 2B1C2v
127 SiH2+ silicon dihydride cation 2A1C2v
128 GeH2 germylene 1A1C2v
129 CH3 Methyl radical 2A1D3h
130 CH3- methyl anion 1A1C3v
131 CH3+ methyl cation 1A1'D3h
132 SiH3 Silyl radical 2A1C3v
133 SiH3- Silyl anion 1A1C3v
134 SiH3+ Silyl cation 1A1'D3h
135 CD4 methane-d4 1A1Td
136 CH2D2 methane-d2 1A1C2v
137 CH3D methane-d 1A1C3v
138 CH4- Methane anion 2A1Td
139 CH4- Methane anion 2A1C3v
140 CHD3 methane-d3 1A1C3v
141 SiH4 Silane 1A1Td
142 GeH4 Germane 1A1Td
143 N Nitrogen atom 4SKh
144 N- Nitrogen atom anion 3SKh
145 N+ Nitrogen atom cation 3PKh
146 P Phosphorus atom 4SKh
147 P- Phosphorus atom anion 3PKh
148 P+ Phosphorus atom cation 3PKh
149 V Vanadium atom 4FKh
150 V+ Vanadium atom cation 5DKh
151 As- Arsenic anion 3PKh
152 NH Imidogen 3Σ-C∞v
153 NH Imidogen 1Σ+C∞v
154 NH- Imidogen anion 2ΠC∞v
155 NH+ imidogen cation 2ΠC∞v
156 PH phosphorus monohydride 3Σ-C∞v
157 PH phosphorus monohydride 1ΔC∞v
158 PH- phosphorus monohydride anion 2ΠC∞v
159 PH+ phosphorus monohydride cation 2ΠC∞v
160 AsH Arsenic monohydride 3ΣC∞v
161 ND2 Amidogen-d2 2B1C2v
162 NH2 Amino radical 2B1C2v
163 NH2- amino anion 1A1C2v
164 NH2+ Amino cation 3B1C2v
165 NH2+ Amino cation 1A1C2v
166 PH2 Phosphino radical 2B1C2v
167 PH2- Phosphino anion 1A1C2v
168 PH2+ Phosphino cation 1A1C2v
169 AsH2 Arsenic dihydride 2A1C2v
170 ND3 Ammonia-d3 1A1C3v
171 NH3 Ammonia 1A1C3v
172 NH3- Ammonia anion 2A1C3v
173 NH3+ ammonia cation 2A2"D3h
174 PH3 Phosphine 1A1C3v
175 PH3+ Phosphine cation 2A1C3v
176 AsH3 Arsine 1A1C3v
177 NH4+ ammonium cation 1A1Td
178 PH4+ phosphonium cation   
179 O Oxygen atom 3SKh
180 O- Oxygen atom anion 2PKh
181 O+ Oxygen atom cation 4SKh
182 S Sulfur atom 3PKh
183 S- Sulfur atom anion 2PKh
184 S+ Sulfur atom cation 4SKh
185 Se Selenium atom 3PKh
186 Se- Selenium atom anion 2PKh
187 Se+ Selenium atom cation 4SKh
188 DO Hydroxyl-d 2ΠC∞v
189 OH Hydroxyl radical 2ΠC∞v
190 OH- hydroxide anion 1ΣC∞v
191 OH+ hydoxyl cation 3ΣC∞v
192 OH+ hydoxyl cation 1ΣC∞v
193 DS Mercapto-d 2ΠC∞v
194 HS Mercapto radical 2ΠC∞v
195 HS- mercapto anion 1ΣC∞v
196 HS+ sulfur monohydride cation 3ΣC∞v
197 CrH Chromium hydride 6ΣC∞v
198 CrH+ Chromium hydride cation 5ΣC∞v
199 HSe Selenium monohydride 2ΠC∞v
200 HSe- selenium monohydride anion 1ΣC∞v
201 HSe+ selenium monohydride cation 3ΣC∞v
202 HSe+ selenium monohydride cation 1ΣC∞v
203 D2O Deuterium oxide 1A1C2v
204 H2O Water 1A1C2v
205 HDO Water-d1 1A1C2v
206 D2S Hydrogen sulfide-d2 1A1C2v
207 H2S Hydrogen sulfide 1A1C2v
208 H2S+ Hydrogen sulfide cation 2B1C2v
209 H2Se Hydrogen selenide 1A1C2v
210 H2Se+ Hydrogen selenide cation 2B1C2v
211 H3O+ hydronium cation 1A1C3v
212 H3S+ Sulfonium cation 1A1C3v
213 H3Se+ Hydrogen Selenide, protonated 1A1C3v
214 F Fluorine atom 2PKh
215 F- Fluorine atom anion 1SKh
216 F+ Fluorine atom cation 3SKh
217 F+ Fluorine atom cation 1DKh
218 Cl Chlorine atom 2PKh
219 Cl- Chlorine atom anion 1SKh
220 Cl+ Chlorine atom cation 3PKh
221 Br Bromine atom 2PKh
222 Br- Bromine atom anion 1SKh
223 Br+ Bromine atom cation 3PKh
224 I Iodine atom 2PKh
225 DF Hydrofluoric acid-d 1ΣC∞v
226 HF Hydrogen fluoride 1ΣC∞v
227 HF- hydrogen fluoride anion 2ΣC∞v
228 HF+ hydrogen fluoride cation 2ΠC∞v
229 DCl Hydrochloric acid-d 1ΣC∞v
230 HCl Hydrogen chloride 1ΣC∞v
231 HCl- hydrogen chloride anion 2ΣC∞v
232 HCl+ hydrogen chloride cation 2ΠC∞v
233 HBr hydrogen bromide 1ΣC∞v
234 HBr- hydrogen bromide anion 2ΣC∞v
235 HBr+ hydrogen bromide cation 2ΠC∞v
236 H2F+ dihydrogen fluoride cation 1A1C2v
237 H2Cl+ dihydrogen monochloride cation 1A1C2v
238 Ne Neon atom 1SKh
239 Ne- Neon atom anion 2SKh
240 Ne+ Neon atom cation 2PKh
241 Ar Argon atom 1SKh
242 Ar- Argon atom anion 2SKh
243 Ar+ Argon atom cation 2PKh
244 Xe Xenon atom 1SKh
245 NeH neon hydrogen 2ΣC∞v
246 NeH+ neon hydrogen cation 1ΣC∞v
247 ArH+ Argon hydride cation 1ΣC∞v
248 Li2 Lithium diatomic 1ΣgD∞v
249 Li2- lithium diatomic anion 2ΣuD∞h
250 NaLi lithium sodium 1ΣC∞v
251 NaLi- lithium sodium anion 2ΣC∞v
252 NaLi+ lithium sodium cation 2ΣC∞v
253 LiK Lithium Potassium 1ΣC∞v
254 Na2 Sodium diatomic 1ΣgD∞h
255 Na2- sodium diatomic anion 2ΣuD∞h
256 Na2+ sodium diatomic cation 2ΣgD∞h
257 NaK Sodium Potassium 1ΣC∞v
258 NaK+ Sodium Potassium diatomic cation 1
259 K2 Potassium diatomic 1ΣgD∞h
260 LiBe Lithium Beryllium 2ΣC∞v
261 LiMg Lithium magnesium 2ΣC∞v
262 NaBe Sodium Beryllium 2ΣC∞v
263 NaMg Sodium Magnesium 2ΣC∞v
264 Be2 Beryllium diatomic 1ΣgD∞h
265 Be2 Beryllium diatomic 3ΠgD∞h
266 Be2- Beryllium diatomic anion 2ΠuD∞h
267 Be2+ Beryllium diatomic cation 2ΣuD∞h
268 BeMg Beryllium Magnesium 1ΣC∞v
269 Mg2 Magnesium diatomic 1ΣgD∞h
270 Mg2- magnesium diatomic anion 2ΠUD∞h
271 Mg2+ magnesium diatomic cation 2ΣuD∞h
272 Ca2 Calcium diatomic 1ΣGD∞h
273 LiB Lithium boride 3ΠC∞v
274 NaAl Sodium aluminum 1ΣC∞v
275 BeB Beryllium monoboride 2ΠC∞v
276 B2 Boron diatomic 3ΣgD∞h
277 B2 Boron diatomic 1ΣgD∞h
278 B2 Boron diatomic 5ΣuD∞h
279 B2+ Boron diatomic cation 2ΠD∞h
280 BAl Boron Aluminum 3ΣC∞v
281 Al2 Aluminum diatomic 3ΣgD∞h
282 Al2 Aluminum diatomic 1ΣgD∞h
283 Al2- aluminum diatomic anion 4ΣgD∞h
284 Al2+ aluminum diatomic cation 2ΣgD∞h
285 AlGa Aluminum Gallium 3ΣC∞v
286 LiBH4 Lithium borohydride 1A1C3v
287 B2H4 Diborane(4) D2d 1A1D2d
288 HBHHBH Diborane(4) C2V 1A1C2v
289 B2H6 Diborane 1AgD2h
290 LiC Lithium Carbide 4ΣC∞v
291 BeC Beryllium Carbide 3Σ-C∞v
292 BeC Beryllium Carbide   
293 BC boron monocarbide 4Σ-C∞v
294 BC- boron monocarbide anion 3ΠuC∞v
295 BC- boron monocarbide anion 1Σg+C∞v
296 BC+ boron monocarbide cation 3ΣC∞v
297 BC+ boron monocarbide cation 1ΣC∞v
298 AlC Aluminum carbide 4ΣC∞v
299 BSi Boron silicide 4ΣC∞v
300 BSi Boron silicide 2ΣC∞v
301 C2 Carbon diatomic 1Σg+D∞h
302 C2 Carbon diatomic 3ΠuD∞h
303 C2- carbon diatomic anion 2ΣgD∞h
304 C2+ carbon diatomic cation 4ΣgD∞h
305 SiC silicon monocarbide 3ΣC∞v
306 SiC silicon monocarbide 1ΣC∞v
307 SiC- silicon monocarbide anion 2ΣgC∞v
308 SiC+ silicon monocarbide cation 2ΠC∞v
309 Si2 Silicon diatomic 3ΣgD∞h
310 Si2 Silicon diatomic 1ΣgD∞h
311 Si2- silcon diatomic anion 2ΣgD∞h
312 Si2+ silcon diatomic cation 2ΠD∞h
313 GeC Germanium monocarbide 1ΣC∞v
314 C2H Ethynyl radical 2ΣC∞v
315 C2H- Ethynyl anion 1ΣC∞v
316 C2H+ Ethynyl cation 3ΠC∞v
317 C2H+ Ethynyl cation 1ΣC∞v
318 ZnCH2 Zinc methylene 3B1C2v
319 ZnCH2 Zinc methylene 1A1C2v
320 ZnCH2 Zinc methylene 1A'Cs
321 C2H2+ acetylene cation 2ΠuD∞h
322 CCH2 vinylidene 1A1C2v
323 CCH2 vinylidene 3B2C2v
324 CH3Li methyl lithium 1A1C3v
325 ZnCH3 Zinc monomethyl 2A1C3v
326 CH2BH methyleneborane 1A1C2v
327 C2H3 vinyl 2A'Cs
328 C2H3- vinyl anion 1A'Cs
329 C2H3+ vinyl cation 1A1C2V bridging H
330 C2H3+ vinyl cation 1A1C2V HCCH2
331 C2H4- Ethylene anion 2AgC2h
332 C2H4+ Ethylene cation 2B3D2
333 CH3CH methylmethylene 3A"Cs
334 CH2SiH2 silaethylene 1A1C2v
335 CH3BH2 methylborane 1A'Cs
336 C2H5 Ethyl radical 2A'Cs
337 C2H5- Ethyl anion 1A'Cs
338 C2H5+ Ethyl cation 1A1C2v
339 C2H6 Ethane 1A1gD3d
340 C2H6 Ethane 1A1'D3h
341 C2H6+ ethane cation 2BgC2h
342 C2H6+ ethane cation 2AgCi
343 CH3SiH3 methyl silane 1A1C3
344 Si2H6 disilane 1EuD3d
345 GeH3CH3 methyl germane 1A1C3v
346 C2H7+ Ethane, protonated 1AC2
347 C2H7+ Ethane, protonated 1A1gD3d
348 LiN Lithium Nitride 3ΣC∞v
349 LiN Lithium Nitride 1ΣC∞v
350 LiN+ Lithium Nitride cation 4ΣC∞v
351 BeN Beryllium mononitride 4ΣC∞v
352 BeN Beryllium mononitride 2ΠC∞v
353 BeN- Beryllium mononitride anion 1ΣC∞v
354 BeN+ Beryllium mononitride cation 3ΣC∞v
355 BeN+ Beryllium mononitride cation 1ΣC∞v
356 AlN- aluminum mononitride anion 2ΣC∞v
357 AlN+ aluminum mononitride cation 2ΠC∞v
358 BP Boron monophosphide 3ΠC∞v
359 BP Boron monophosphide 1ΣC∞v
360 AlP Aluminum monophosphide 3ΣC∞v
361 BN boron nitride 3ΠC∞v
362 BN boron nitride 1ΣC∞v
363 AlN Aluminum nitride 3ΠiC∞v
364 AlN Aluminum nitride 1ΣC∞v
365 CN Cyano radical 2ΣC∞v
366 CN- cyanide anion 1ΣC∞v
367 CN+ Cyano cation 1ΣC∞v
368 CP Carbon monophosphide 2ΣC∞v
369 CP- carbon monophosphide anion 1ΣC∞v
370 CP+ carbon monophosphide cation 3ΣC∞v
371 CP+ carbon monophosphide cation 1ΣC∞v
372 SiN Silicon nitride 2ΣC∞v
373 SiN- silicon mononitride anion 1ΣC∞v
374 SiN+ silicon mononitride cation 3ΠC∞v
375 SiP Silicon monophosphide 2ΠC∞v
376 SiP- Silicon monophosphide anion 1ΣC∞v
377 SiP+ Silicon monophosphide cation 3ΣC∞v
378 SiP+ Silicon monophosphide cation 1ΣC∞v
379 N2 Nitrogen diatomic 1ΣgD∞h
380 N2- nitrogen diatomic anion 2ΠgD∞h
381 N2+ diatomic nitrogen cation 2ΣgD∞h
382 PN Phosphorus mononitride 1ΣC∞v
383 PN- phosphorus nitride anion 2ΠC∞v
384 PN+ phosphorus nitride cation 2ΠC∞v
385 P2 Phosphorus diatomic 1ΣgD∞h
386 P2- phosphorus diatomic anion 2ΠgD∞h
387 P2+ phosphorus diatomic cation 2ΠUD∞h
388 As2 Arsenic diatomic 1ΣgD∞h
389 HNB hydrogen nitrogen boron 2ΣC∞v
390 HNC hydrogen isocyanide 1ΣC∞v
391 HCN Hydrogen cyanide 1ΣC∞v
392 HCN+ hydrogen cyanide cation 2ΠC∞v
393 HCP Phosphaethyne 1ΣC∞v
394 NNH Dinitrogen monohydride 2A'Cs
395 NNH+ Dinitrogen monohydride cation 1ΣC∞v
396 HPO Hydrogen phosphorus oxide 1A'Cs
397 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
398 HBNH Boranimine 1ΣC∞v
399 CNH2 Aminomethylidyne radical 2B2C2v
400 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
401 H2CN Dihydrogen cyanide radical 2B2C2v
402 H2CN+ hydrocyanonium cation 1A1C2v
403 HCNH methyleneazane 2A'CS cis
404 HCNH methyleneazane 2A'CS trans
405 HCNH+ N-protonated HCN 1ΣC∞v
406 N2H2 (E)-diazene 1AgC2h
407 N2H2 (Z)-Diazene 1A1C2v
408 N2H2+ trans-diazene cation 2AGC2h
409 CH2NH Methanimine 1A'Cs
410 CH2PH Phosphaethene 1A'Cs
411 CH2NH2+ methyleneamine cation 1A1C2v
412 N2H4+ hydrazine cation 2AGC2h
413 P2H4 Diphosphine 1AC2
414 CH3NH2+ methyl amine cation 2A'Cs
415 CH3PH2 Methyl phosphine 1A'Cs
416 N2H5+ protonated hydrazine 1A'Cs
417 BH3NH3 borane ammonia 1A1C3v
418 CH3NH3 methyl ammonium radical 2A1C3v
419 CH3NH3+ protonated methylamine 1A1C3v
420 NH3NH3 Ammonia Dimer 1AgC2h
421 NH3NH3 Ammonia Dimer 1A'Cs
422 LiO lithium oxide 2ΣC∞v
423 LiO- lithium oxide anion 1ΣC∞v
424 LiO- lithium oxide anion 3ΣC∞v
425 LiO+ lithium oxide cation 3ΣC∞v
426 LiO+ lithium oxide cation 1ΣC∞v
427 LiS Lithium monosulfide 2ΠC∞v
428 LiS+ Lithium sulfide cation 3ΣC∞v
429 NaO sodium monoxide 2ΣC∞v
430 NaO- sodium oxide anion 1ΣC∞v
431 NaO+ sodium oxide cation 3ΣC∞v
432 KO Potassium monoxide 2ΣC∞v
433 KO+ Potassium monoxide cation 3ΣC∞v
434 CuO Copper Monoxide 2ΠC∞v
435 BeO beryllium oxide 1ΣC∞v
436 BeO- Beryllium monoxide anion 2ΣC∞v
437 BeO+ Beryllium monoxide cation 2ΠC∞v
438 BeS beryllium sulfide 1ΣC∞v
439 MgO magnesium oxide 1Σ+C∞v
440 MgO- magnesium oxide anion 2ΣC∞v
441 MgO+ magnesium oxide cation 2ΠC∞v
442 CaO Calcium monoxide 1ΣC∞v
443 MgS magnesium sulfide 1ΣC∞v
444 MgS- magnesium sulfide anion 2ΣC∞v
445 MgS+ magnesium sulfide cation 2ΠC∞v
446 ZnO zinc monoxide 1ΣC∞v
447 ZnS Zinc sulfide 1Σ+C∞v
448 BeS- Beryllium monosulfide anion 2ΣC∞v
449 BeS+ Beryllium monosulfide cation 2ΠC∞v
450 BO boron monoxide 2ΣC∞v
451 BO- boron monoxide anion 1ΣC∞v
452 AlO Aluminum monoxide 2ΣC∞v
453 AlO- Aluminum monoxide anion 1ΣC∞v
454 AlO+ aluminum monoxide cation 1ΣC∞v
455 BS boron sulfide 2ΣC∞v
456 BS- boron monosulfide anion 1ΣC∞v
457 BS+ boron monosulfide cation 1ΣC∞v
458 AlS Aluminum sulfide 2ΣC∞v
459 AlS- aluminum monosulfide anion 1ΣC∞v
460 AlS+ aluminum monosulfide cation 1ΣC∞v
461 ScO Scandium monoxide 2ΣC∞v
462 CO Carbon monoxide 1ΣC∞v
463 CO Carbon monoxide 3ΠC∞v
464 CO- carbon monoxide anion 2ΠC∞v
465 CO+ carbon monoxide cation 2ΣC∞v
466 CS carbon monosulfide 1ΣC∞v
467 CS- carbon monosulfide anion 2ΠC∞v
468 CS+ carbon monosulfide cation 2ΣC∞v
469 SiO Silicon monoxide 1ΣC∞v
470 SiO- silicon monoxide anion 2ΠC∞v
471 SiO+ silicon monoxide cation 2ΣC∞v
472 SiS silicon monosulfide 1ΣC∞v
473 SiS- silicon monosulfide anion 2ΠC∞v
474 SiS+ silicon monosulfide cation 2ΣC∞v
475 TiO Titanium monoxide 3ΔC∞v
476 CSe Carbon monoselenide 1ΣC∞v
477 CSe- Carbon monoselenide anion 2ΠC∞v
478 CSe+ Carbon monoselenide cation 2ΣC∞v
479 GeO Germanium monoxide 1ΣC∞v
480 NO Nitric oxide 2ΠC∞v
481 NO- nitric oxide anion 3ΣC∞v
482 NO- nitric oxide anion 1ΔC∞v
483 NO+ nitric oxide cation 1ΣC∞v
484 NS Mononitrogen monosulfide 2ΠC∞v
485 NS- nitrogen sulfide anion 3ΣC∞v
486 NS- nitrogen sulfide anion 1ΣC∞v
487 NS+ nitrogen sulfide cation 1ΣC∞v
488 PO Phosphorus monoxide 2ΠC∞v
489 PO- phosphorus monoxide anion 3ΣC∞v
490 PO+ phosphorus monoxide cation 1ΣC∞v
491 PS phosphorus sulfide 2ΣC∞v
492 PS- phosphorus monosulfide anion 3ΣC∞v
493 PS- phosphorus monosulfide anion 1ΣC∞v
494 PS+ phosphorus monosulfide cation 1ΣC∞v
495 VO Vanadium monoxide 4Σ- 
496 AsO Arsenic monoxide 2ΠC∞v
497 O2 Oxygen diatomic 3ΣgD∞h
498 O2 Oxygen diatomic 1ΔgD∞h
499 O2- oxygen diatomic anion 2ΠD∞h
500 O2+ diatomic oxygen cation 2ΠgD∞h
501 SO Sulfur monoxide 3ΣC∞v
502 SO Sulfur monoxide 1ΣC∞v
503 SO- sulfur monoxide anion 2ΠC∞v
504 SO+ sulfur monoxide cation 2ΠC∞v
505 S2 Sulfur diatomic 3ΣgD∞h
506 S2 Sulfur diatomic 1ΣD∞h
507 S2- sulfur diatomic anion 2ΠD∞h
508 S2+ sulfur diatomic cation 2ΠD∞h
509 SeO Selenium monoxide 3ΣC∞v
510 SeO Selenium monoxide 1?C∞v
511 SeO- selenium monoxide anion 2ΠC∞v
512 SeO+ selenium monoxide cation 2ΠC∞v
513 SeS Selenium monosulfide 3ΣC∞v
514 SeS- selenium monosulfide anion 2ΠC∞v
515 SeS+ selenium monosulfide cation 2ΠC∞v
516 Se2 Selenium diatomic 3ΣgD∞h
517 Se2+ selenium diatomic cation 2ΠgD∞h
518 LiOH lithium hydroxide 1ΣC∞v
519 NaOH sodium hydroxide 1ΣC∞v
520 KOH Potassium hydroxide 1ΣC∞v
521 BeOH beryllium monohydroxide 2A'Cs
522 BeOH beryllium monohydroxide 2ΣC∞v
523 MgOH magnesium hydroxide 2A'Cs
524 HBO Boron hydride oxide 1ΣC∞v
525 HBS hydrogen boron sulfide 1ΣC∞v
526 COH+ Carbon Monoxide, protonated 1ΣC∞v
527 HCO Formyl radical 2A'Cs
528 HCO- formyl anion 1A'Cs
529 HCO+ Formyl cation 1ΣC∞v
530 HCS Thioformyl radical 2A'Cs
531 HCS- Thioformyl anion 1A'Cs
532 HCS+ Thioformyl cation 1ΣC∞v
533 HNO Nitrosyl hydride 1A'Cs
534 HNO+ Nitrosyl hydride cation 2A'Cs
535 NOH Hydroxyimidogen 3A"Cs
536 NOH+ O-protonated nitric oxide 2A'Cs
537 HNS Sulfur imide 1A'Cs
538 HNS- Sulfur imide anion 2ACs
539 HO2 Hydroperoxy radical 2A"Cs
540 HO2- Hydroperoxy anion 1A'Cs
541 HO2+ Hydroperoxy cation 3A"Cs
542 HO2+ Hydroperoxy cation 1A'Cs
543 H2CO Formaldehyde 1A1C2v
544 H2CO- formaldehyde anion 2A'Cs
545 H2CO- formaldehyde anion   
546 H2CO+ formaldehyde cation 2B2C2v
547 HOCH hydroxycarbene 1A'CS trans
548 HOCH hydroxycarbene 1A'CS cis
549 H2CS Thioformaldehyde 1A1C2v
550 H2CS- thioformaldehyde anion   
551 H2CS- thioformaldehyde anion   
552 H2NO nitroxide 2B1C2v
553 H2NO nitroxide 2A'Cs
554 H2O2 Hydrogen peroxide 1AC2
555 H2O2 Hydrogen peroxide 1AgC2h
556 H2O2+ Hydrogen peroxide cation 2BgC2h
557 H2O2+ Hydrogen peroxide cation 2A1C2v
558 H2S2 Disulfane 1AC2
559 CH2OH Hydroxymethyl radical 2AC1
560 CH2OH+ hydroxymethyl cation 1A'Cs
561 CH3O Methoxy radical 2A'C1
562 CH3O- methoxy anion 1A1C3v
563 CH3O+ Methoxy cation 3A1C3v
564 CH3S thiomethoxy 2A'C3v
565 NH2OH hydroxylamine 1A'Cs
566 NH3O Ammonia Oxide 1A1C3v
567 H3O2+ hydrogen peroxide, protonated 1A'Cs
568 CH3OH Methyl alcohol 1A'Cs
569 CH3OH- Methyl alcohol anion 2A'CS eclipsed
570 CH3OH+ Methyl alcohol cation 2A"Cs
571 CH3OH+ Methyl alcohol cation 2AC1
572 CH3SH Methanethiol 1A'Cs
573 H2OH2O water dimer 1A'Cs
574 CH3OH2+ Methanol, protonated 1A'Cs
575 H5O2+ Dihydroxonium ion 1AC2
576 LiF lithium fluoride 1ΣC∞v
577 LiCl lithium chloride 1ΣC∞v
578 LiCl- lithium chloride anion 2ΣC∞v
579 LiCl+ lithium chloride cation 2ΠC∞v
580 NaF sodium fluoride 1ΣC∞v
581 NaF- sodium fluoride anion 2ΣC∞v
582 NaF+ sodium fluoride cation 2ΣC∞v
583 KF Potassium Fluoride 1ΣC∞v
584 NaCl Sodium Chloride 1ΣC∞v
585 NaCl- sodium chloride anion 2ΣC∞v
586 NaCl+ sodium chloride cation 2ΠC∞v
587 KCl Potassium Chloride 1ΣC∞v
588 CuF Copper monofluoride 1ΣC∞v
589 LiBr Lithium Bromide 1ΣC∞v
590 LiBr- lithium bromide anion 2ΣC∞v
591 LiBr+ lithium bromide cation 2ΠC∞v
592 CuCl Copper monochloride 1ΣC∞v
593 NaBr Sodium Bromide 1ΣC∞v
594 NaBr- sodium bromide anion 2ΣC∞v
595 NaBr+ sodium bromide cation 2ΠC∞v
596 KBr Potassium Bromide 1ΣC∞v
597 LiF- lithium fluoride anion 2ΣC∞v
598 LiF+ lithium fluoride cation 2ΠC∞v
599 BeF Beryllium monofluoride 2ΣC∞v
600 BeF- Beryllium monofluoride anion 1ΣC∞v
601 BeF+ Beryllium monofluoride cation 1ΣC∞v
602 BeCl beryllium monochloride 2ΣC∞v
603 MgF Magnesium monofluoride 2ΣC∞v
604 MgF- magnesium fluoride anion 1ΣC∞v
605 MgF+ magnesium fluoride cation 1ΣC∞v
606 CaF Calcium monofluoride 2ΣC∞v
607 MgCl magnesium monochloride 2ΣC∞v
608 MgCl- magnesium monochloride anion 1ΣC∞v
609 MgCl+ magnesium monochloride cation 1ΣC∞v
610 CaCl calcium monochloride 2ΣC∞v
611 ZnF Zinc monofluoride 2ΣC∞v
612 ZnCl Zinc monochloride 2ΣC∞v
613 BeCl- beryllium monochloride anion 1ΣC∞v
614 BeCl+ beryllium monochloride cation 1ΣC∞v
615 BF Boron monofluoride 1ΣC∞v
616 AlF Aluminum monofluoride 1Σ+C∞v
617 AlF- Aluminum monofluoride anion 2ΠC∞v
618 AlF+ Aluminum monofluoride cation 2ΣC∞v
619 BCl boron monochloride 1ΣC∞v
620 BCl- boron monochloride anion 2ΠC∞v
621 BCl+ boron monochloride cation 2ΣC∞v
622 AlCl Aluminum monochloride 1ΣC∞v
623 AlCl- aluminum monochloride anion 2ΠC∞v
624 AlCl+ aluminum monochloride cation 2ΣC∞v
625 ScF Scandium monofluoride 1ΣC∞v
626 CF Fluoromethylidyne 2ΠC∞v
627 CF- carbon monofluoride anion 3ΣC∞v
628 CF- carbon monofluoride anion 1ΣC∞v
629 CCl carbon monochloride 2ΠC∞v
630 CCl- carbon monochloride anion 3ΣC∞v
631 CCl+ carbon monochloride cation 1ΣC∞v
632 SiF silicon monofluoride 2ΠC∞v
633 SiF- silicon monofluoride anion 3ΣC∞v
634 SiF+ silicon monofluoride cation 1ΣC∞v
635 SiCl Clorosilylidyne 2ΠC∞v
636 SiCl- silicon monochloride anion 3ΣC∞v
637 SiCl+ silicon monochloride cation 1ΣC∞v
638 CBr Carbon monobromide 2ΠC∞v
639 SiBr Silicon monobromide 2ΠC∞v
640 NF nitrogen fluoride 3ΣC∞v
641 NF nitrogen fluoride 1ΣC∞v
642 NCl nitrogen monochloride 3ΣC∞v
643 NCl nitrogen monochloride 1ΣC∞v
644 NCl- nitrogen monochloride anion 2ΠC∞v
645 NCl+ nitrogen monochloride cation 2ΠC∞v
646 PF phosphorus monofluoride 3ΣC∞v
647 PF phosphorus monofluoride 1ΔC∞v
648 PF- phosphorus monofluoride anion 2ΠC∞v
649 PF+ phosphorus monofluoride cation 2ΠC∞v
650 PCl phosphorus chloride 3ΣC∞v
651 PCl phosphorus chloride 1ΣC∞v
652 PCl- phosphorus monochloride anion 2ΠC∞v
653 PCl+ phosphorus monochloride cation 2ΠC∞v
654 AsF Arsenic monofluoride 3ΣC∞v
655 FO Oxygen monofluoride 2ΠC∞v
656 ClO Monochlorine monoxide 2ΠC∞v
657 ClO- chlorine monoxide anion 1ΣC∞v
658 ClO+ chlorine monoxide cation 3ΣC∞v
659 ClO+ chlorine monoxide cation 1ΣC∞v
660 SF Monosulfur monofluoride 2ΠC∞v
661 SF- sulfur monofluoride anion 1ΣC∞v
662 SF+ sulfur monofluoride cation 3ΣC∞v
663 SF+ sulfur monofluoride cation 1ΣC∞v
664 SCl sulfur monochloride 2ΠC∞v
665 SCl- sulfur monochloride anion 1ΣC∞v
666 SCl+ sulfur monochloride cation 3ΣgC∞v
667 SCl+ sulfur monochloride cation 1ΣC∞v
668 BrO Bromine monoxide 2ΠC∞v
669 BrCl Bromine monochloride 1ΣC∞v
670 F2 Fluorine diatomic 1ΣgD∞h
671 F2- flourine diatomic anion 2ΣuD∞h
672 F2+ flourine diatomic cation 2ΠgD∞h
673 ClF Chlorine monofluoride 1Σ+C∞v
674 ClF+ clorine monofluoride cation 2ΠC∞v
675 Cl2 Chlorine diatomic 1ΣgD∞h
676 Cl2- chlorine diatomic anion 2ΣuD∞h
677 Cl2+ chlorine diatomic cation 2ΠgD∞h
678 BrF Bromine monofluoride 1ΣC∞v
679 BrF- bromine fluoride anion 2ΣC∞v
680 BrF+ bromine fluoride cation 2ΠC∞v
681 BrCl- bromine chloride anion 2ΣC∞v
682 BrCl+ bromine chloride cation 2ΠC∞v
683 IF Iodine monofluoride 1ΣC∞v
684 Br2 Bromine diatomic 1ΣgD∞h
685 Br2- bromine diatomic anion 2ΣuD∞h
686 Br2+ bromine diatomic cation 2ΠgD∞h
687 ICl Iodine monochloride 1ΣC∞v
688 IBr Iodine monobromide 1ΣC∞v
689 I2+ Iodine diatomic cation 2ΠgD∞v
690 HCF Fluoromethylene 1A'Cs
691 HOF Hypofluorous acid 1A'Cs
692 DOCl Hypochlorous acid-d 1A'Cs
693 HOCl hypochlorous acid 1A'Cs
694 HOBr Hypobromous acid 1A'Cs
695 F2H+ Fluorine, protonated 1A'Cs
696 FHF- Hydrogen difluoride anion 1ΣgD∞h
697 CH2F fluoromethyl radical 2ACs
698 CH2Cl chloromethyl radical 2A'Cs
699 CH2Cl chloromethyl radical 2B1C2v
700 NH2F monofluoroamine 1A'Cs
701 CD3F methylfluoride-d3 1A1C3v
702 CH3F Methyl fluoride 1A1C3v
703 CH3Cl Methyl chloride 1A1C3v
704 SiH3F monofluorosilane 1A1C3v
705 SiH3Cl chlorosilane 1A1C1
706 CH3Br methyl bromide 1A1C3v
707 Ne2 Neon diatomic 1ΣgD∞h
708 Ne2+ Neon diatomic cation 2ΣuD∞h
709 Ar2 Argon diatomic 1SgD∞h
710 Li3 Lithium trimer 2B2C2v
711 Li3+ Lithium trimer cation 1A1'D3h
712 C3 carbon trimer 1ΣgD∞h
713 C3 carbon trimer 1A1C2v
714 C3+ carbon trimer cation 2ΣuD∞h
715 C3H3 cyclopropenyl radical 2A'Cs
716 C3H3 Propargyl radical 2B1Cs
717 C3H3- Propargyl anion 1A'Cs
718 C3H3+ cyclopropenyl cation 1A1D3h
719 C3H3+ Propargyl cation 1A1C2v
720 CH2CCH2 allene 1A1D2d
721 CH3CCH propyne 1A'C3v
722 C3H5 Allyl radical 2A2C2v
723 C3H5+ Allyl cation 1A1C2v
724 CH3CHCH 1-propenyl radical 2A'Cs
725 Zn(CH3)2 dimethyl zinc 1A1'D3h
726 Zn(CH3)2 dimethyl zinc 1A1GD3d
727 C3H7 n-Propyl radical 2A"C1
728 C3H7+ cyclopropane, protonated   
729 CH3CHCH3 Isopropyl radical 2AC2
730 CH3CHCH3+ Isopropyl cation 1AC2
731 C3H8 Propane 1A1C2v
732 SiH2(CH3)2 dimethylsilane 1A1C2v
733 LiCN lithium cyanide 1ΣC*V LiCN
734 LiCN lithium cyanide 1A'Cs
735 LiCN lithium cyanide 1ΣC*V LiNC
736 NaCN Sodium Cyanide 1ΣC∞v
737 NaCN Sodium Cyanide 1ACs
738 NaCN Sodium Cyanide 1ΣC∞v
739 KCN Potassium cyanide 1ΣC∞v
740 KCN Potassium cyanide 1ΣC∞v
741 KCN Potassium cyanide 1A'Cs
742 ZnCN Zinc monocyanide 2ΣC∞v
743 ZnNC Zinc isocyanide 2ΣC∞v
744 CN2 3H-Diazirin-3-ylidene 1A1C2v
745 NCN Cyanoimidogen 3ΣgD∞h
746 NCN Cyanoimidogen 1ΣgD∞h
747 N3 azide radical 2ΠgD∞h
748 N3+ azide cation 3ΣgD∞h
749 N3+ azide cation 3ΣC∞v
750 HCCN cyanomethylene 3A"Cs
751 HCCN cyanomethylene 3ΣC∞v
752 HCCN cyanomethylene   
753 HN3 hydrogen azide 1A'Cs
754 HNCNH diiminomethane 1AC2
755 NH2CN cyanamide 1A1C2v
756 CH3CN Acetonitrile 1A1C3v
757 CH3NC methyl isocyanide 1A1C3v
758 CHNCH2 2H-Azirine   
759 CHNHCH 1H-Azirine   
760 H2CCNH Ethenimine   
761 H2CNCH methyleneaminomethylene   
762 HCCNH2 Ethynamine   
763 HNCNH2+ diiminomethane, protonated 1A'Cs
764 NCNH3+ Cyanamide, protonated 1A1C3v
765 CH2CHNH vinylazine 2A"CS cis
766 CH2CHNH vinylazine 2A"CS trans
767 CH3CHN methylmethaniminyl radical 2A'Cs
768 CH2CHNH2 aminoethene 1AC1
769 CH2NCH3 N-methylmethanimine 1A'Cs
770 CH3CHNH ethanimine 1A'CS NH up
771 CH3CHNH ethanimine 1A'CS NH down
772 C2H5NH+ Protonated Aziridine 1A1C2v
773 C2H6N+ aziridine, protonated 1A1C2v
774 NH2CH2NH2 diaminomethane 1A1C2v
775 CH3CH2NH2 Ethylamine   
776 (CH3)2NH2+ dimethylammonium cation 1A1C2v
777 CH3CH2NH3+ ethylamine, protonated 1A'Cs
778 Li2O dilithium oxide 1ΣgD∞h
779 Li2O+ dilithium oxide cation 2ΠD∞h
780 Li2S dilithium sulfide 1ΣGD∞h
781 Li2S dilithium sulfide 1A1C2v
782 Na2O disodium monoxide 1ΣgLinear
783 Na2O disodium monoxide 1A1C2v
784 CCO Dicarbon monoxide 3ΣC∞v
785 CCO Dicarbon monoxide 1ΠC∞v
786 CNO- fulminate 1ΣC∞v
787 NCO isocyanato radical 2ΠC∞v
788 NCO- cyanate 1ΣC∞v
789 SCN thiocyanato radical 2ΠC∞v
790 SCN- thiocyanide anion 1ΣC∞v
791 BO2 Boron dioxide 2A'D∞h
792 BO2- Boron dioxide anion 1ΣgD∞h
793 BO2+ Boron dioxide cation 3ΣgD∞h
794 N2O Nitrous oxide 1ΣC∞v
795 N2O- Nitrous oxide anion 2A'Cs
796 N2O+ Nitrous oxide cation 2ΠC∞v
797 CO2+ Carbon dioxide cation 2ΠC∞v
798 OCS Carbonyl sulfide 1ΣC∞v
799 OCS+ Carbonyl sulfide cation 2ΠC∞v
800 SiO2 silicon dioxide 1ΣgD∞h
801 TiO2 Titanium dioxide 1A1C2v
802 GeO2 Germanium dioxide 1ΣgD∞h
803 OCSe Carbonyl selenide 1ΣC∞v
804 NO2 Nitrogen dioxide 2A1C2v
805 NO2- Nitrogen dioxide anion 1A1C2v
806 NO2+ Nitrogen dioxide cation 1ΣGD∞h
807 PO2 Phosphorus dioxide 2A1C2v
808 PO2- Phosphorus dioxide anion 1A1C2v
809 PO2+ Phosphorus dioxide cation 1ΣGD∞h
810 O3 Ozone 1A1Cs
811 O3- Ozone anion 2B1C2v
812 O3+ Ozone cation 2A1C2v
813 SO2 Sulfur dioxide 1A1C2v
814 SO2- Sulfur dioxide anion 2B1C2v
815 SO2+ Sulfur dioxide cation 2A1C2v
816 SSO Disulfur monoxide 1A'Cs
817 S3 Sulfur trimer 1A1C2v
818 S3+ Sulfur trimer cation 2B2C2v
819 SeO2 Selenium dioxide 1A1C2v
820 HCCO ketenyl radical 2ΠC∞v
821 HCCO ketenyl radical 2A"Cs
822 HCNO fulminic acid 1ΣC∞v
823 HCNO fulminic acid 1A'Cs
824 HOCN cyanic acid 1A'Cs
825 HCO2- formate anion 1A1C2v
826 HNNO+ Nitrous oxide, N-protonated 1A'Cs
827 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
828 HCOO formate neutral radical 2A'Cs
829 HOCO Hydrocarboxyl radical 1A'cis
830 HOCO+ Hydrocarboxyl cation 1A'Cs
831 HNO2 Nitrous acid 1A'Cs
832 HNO2+ nitrous acid cation 2A'Cs
833 O3H+ protonated ozone 1A'Cs
834 CH2CO Ketene 1A1C2v
835 CH2CO+ Ketene cation 2B1C2v
836 HCCOH ethynol 1A'Cs
837 Be(OH)2 Beryllium hydroxide   
838 Be(OH)2 Beryllium hydroxide   
839 Be(OH)2 Beryllium hydroxide   
840 Mg(OH)2 Magnesium dihydroxide 1AC2
841 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
842 NH2NO Nitrosamide 1AC1
843 H2COO Dioxymethyl radical 2A'Cs
844 H2COO+ dioxymethyl cation 2A'Cs
845 HCOOH Formic acid 1A'Cs
846 HCOOH Formic acid   
847 H2O3 Hydrogen trioxide 1AC2
848 NaOCH3 Sodium methoxide 1A1C3v
849 CH2BOH hydroxy(methylene)borane 1A'Cs
850 BH3CO Borane carbonyl 1A1C3v
851 CH3BO Borane, methyloxo- 1A1C3v
852 CH2CHO Vinyloxy radical 2A"Cs
853 CH2COH+ ketene, protonated   
854 CH3CO Acetyl radical 2A'Cs
855 CH3CO+ acetyl cation 1A1C3v
856 CH2NOH formaldoxime 1A'Cs
857 CH3NO nitrosomethane 1A'Cs
858 CHONH2 formamide 1A'Planar
859 CHONH2 formamide 1ANon-Planar
860 CNOH3 1,2-oxaziridine 1AC1
861 HOCHNH hydroxymethylimine 1A'CS H all up
862 HOCHNH hydroxymethylimine 1A'CS OH down
863 HOCHNH hydroxymethylimine 1A'CS CH up
864 CH2OOH CH2OOH radical 2AC1
865 CH3OO methylperoxy radical 2A"Cs
866 CH3OO- methylperoxy anion 1A'Cs
867 CH2CHOH ethenol 1A'Cs
868 CH3CHO Acetaldehyde 1A'Cs
869 C2H4S Thiirane 1A1C2v
870 CH3CHS Thioacetaldehyde 1A'C1
871 H2CONH2+ protonated formamide 1A'Cs
872 CH2(OH)2 methanediol 1AC2
873 CH3OOH Methyl peroxide 1AC1
874 C2H4OH+ ethylene oxide, protonated 1A'Cs
875 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
876 CH2CH2OH 2-hydroxy ethyl radical 2AC1
877 CH3CH2O Ethoxy radical 2A'Cs
878 CH3CHOH 1-hydroxy-ethyl radical 2AC1
879 CH3CHOH+ acetaldehyde, protonated 1A'Cs
880 CH3OCH2 methoxymethyl radical 2AC1
881 CH3CH2SH ethanethiol 1A'Cs
882 CH3CH2SH ethanethiol 1AC1
883 CH3SCH3 Dimethyl sulfide 1A1C2v
884 CuF2 Copper difluoride 2ΠgD∞h
885 ZnF2 Zinc difluoride 1ΣGD∞h
886 CNF iso cyanogen fluoride 1ΣC∞v
887 FCN Cyanogen fluoride 1ΣC∞v
888 ClCN chlorocyanogen 1ΣC∞v
889 BrCN Cyanogen bromide 1ΣC∞v
890 ICN Cyanogen iodide 1ΣC∞v
891 BeF2 Beryllium fluoride 1ΣgD∞h
892 MgF2 Magnesium fluoride 1ΣgD∞h
893 MgCl2 Magnesium dichloride 1ΣgC2v
894 ZnCl2 Zinc dichloride 1ΣGD∞h
895 ZnCl2 Zinc dichloride 1A1C2v
896 CaF2 Calcium difluoride 1ΣgC2v
897 FCO Carbonyl fluoride 2A'Cs
898 FCO+ Carbonyl fluoride cation 1ΣC∞v
899 BF2 Boron difluoride radical 2A1C2v
900 FNO Nitrosyl fluoride 1A'Cs
901 ClNO Nitrosyl chloride 1A'Cs
902 BrNO Nitrosyl bromide 1A'Cs
903 INO Nitrosyl iodide 1A'Cs
904 CF2 Difluoromethylene 1A1D∞h
905 CF2 Difluoromethylene 3B1C2v
906 CF2- Difluoromethylene anion 2B1C2v
907 CF2+ Difluoromethylene cation 2A1C2v
908 SiF2 Silicon difluoride 1A1C2v
909 CCl2 dichloromethylene 1A1C2v
910 CCl2- dichloromethylene anion 2B1C2v
911 CCl2+ dichloromethylene cation 2A1C2v
912 SiCl2 Dichlorosilylene 1A1C2v
913 GeCl2 Germanium dichloride 1A1C2v
914 FOO Dioxygen monofluoride radical 2A"Cs
915 ClOO chloroperoxy radical 2A"Cs
916 ClOO+ chloroperoxy cation 1A'Cs
917 OClO Chlorine dioxide 2B1D∞h
918 OClO- Chlorine dioxide anion 1A'Cs
919 OClO+ Chlorine dioxide cation 1A1C2v
920 ClS2 Sulfur chloride 2A"Cs
921 OBrO Bromine dioxide radical 2B1C2v
922 NF2 Difluoroamino radical 2B1C2v
923 NF2+ Difluoroamino cation 1A1C2v
924 F2O Difluorine monoxide 1A1C2v
925 SF2 sulfur difluoride 1A1C2v
926 SF2+ sulfur difluoride cation 2B1C2v
927 Cl2O Dichlorine monoxide 1A1C2v
928 SCl2 Sulfur dichloride 1A1C2v
929 BrOCl Bromine hypochlorite 1A'Cs
930 BrOBr Bromine oxide 1A1C2v
931 F3- trifluoride anion 1ΣgD∞h
932 HCCF Fluoroacetylene 1ΣC∞v
933 HCCF+ fluoroacetylene cation 2ΠC∞v
934 HFCO formyl fluoride 1A'Cs
935 HFCO+ formyl fluoride cation 2A'Cs
936 COHCl Formyl chloride 1A'Cs
937 COHBr Formyl bromide 1A'Cs
938 BHF2 Difluoroborane 1A1C2v
939 BHCl2 Borane, dichloro- 1A1C2v
940 CHF2 difluoromethyl radical 2ACs
941 HOClO Chlorous acid 1AC1
942 CH2FCl fluorochloromethane 1A'Cs
943 CH2BrCl Methane, bromochloro- 1A'Cs
944 CH2Br2 dibromomethane 1A1C2v
945 SiH2Cl2 dichlorosilane 1A1C2v
946 C2H3Br vinyl bromide 1A'Cs
947 CH3OCl methyl hypochlorite 1A'Cs
948 CHClCH3 1-chloroethyl radical 2AC1
949 C2H5Br Ethyl bromide 1A'Cs
950 B4H10 Tetraborane(10) 1A1C2v
951 C4 Carbon tetramer 3ΣgD∞h
952 C4+ Carbon tetramer cation 2ΠgD∞h
953 C4H2 Diacetylene 1ΣgD∞h
954 C4H2+ diacetlyene cation 2ΠgD∞h
955 C2H3CCH 1-Buten-3-yne 1A'C1
956 C4H4 cyclobutadiene 1AgD2h
957 H2CCCCH2 Butatriene 1AgD2h
958 C4H6 1-Methylcyclopropene 1AC1
959 C4H6 Cyclobutene 1A1C2v
960 C4H6 Methylenecyclopropane 1A1C2v
961 CH2CCHCH3 1,2-Butadiene 1A'C1
962 CH2CHCHCH2 1,3-Butadiene 1AC2
963 CH3CCCH3 2-Butyne 1A1'D3h
964 CHCCH2CH3 1-Butyne 1A'Cs
965 CH3CHCHCH2 methylallyl radical 2A"Cs
966 C4H8 methylcyclopropane 1A'Cs
967 CH2CHCH2CH3 1-Butene 1AC1
968 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
969 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
970 C(CH3)3 Tert-butyl radical 2A"C3v
971 CH2CH(CH3)2 Isobutyl radical 2A'C1
972 CH3CHCH2CH3 2-Butyl radical 1AC1
973 CH3CH2CH2CH3 Butane 1AgAnti
974 CH3CH2CH2CH3 Butane 1AGauche
975 Li3N trilithium nitride 1A'D3h
976 Li3N trilithium nitride 1A1C3v
977 C2N2 Cyanogen 1ΣgD∞h
978 C2N2+ Cyanogen cation 2ΠgD∞h
979 P4 Phosphorus tetramer 1A1Td
980 As4 Arsenic tetramer 1A1Td
981 HCCCN Cyanoacetylene 1ΣC∞v
982 HCCCN+ Cyanoacetylene cation 2ΠC∞v
983 C3H3N+ acrylonitrile cation 2A"Cs
984 CH3N3 methyl azide 1A'Cs
985 NH2CCNH2 Diaminoacetylene 1AC2
986 NH2CCNH2 Diaminoacetylene 1A1D2d
987 NH2CH2CN Aminoacetonitrile 1A'Cs
988 CH3NHN2+ methyl azide, protonated 1AC1
989 CH5N3 Guanidine 1AC1
990 C4H6 Bicyclo[1.1.0]butane 1A1C2v
991 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
992 CH6N3+ guanidinium 1A1'D3h
993 CH6N3+ guanidinium 1A1D3
994 C3H7N Cyclopropylamine 1A'C1
995 CH7N3 triaminomethane   
996 CH3NHNHCH3 dimethyl hydrazine 1AC2
997 NH2CH2CH2CH3 1-Propanamine 1A'Cs
998 (CH3)3NH+ protonated trimethyl amine   
999 C3H7NH3+ n-propylamine, protonated 1A'Cs
1000 C3O Tricarbon monoxide 1ΣC∞v
1001 B2O2 Diboron dioxide 1ΣgD∞h
1002 ONNO NO dimer 1A1cis C2V
1003 CO3-- carbonate 1A1'D3h
1004 NO3 Nitrogen trioxide 2A1'all bonds equal
1005 NO3- nitrate anion 1A1'D3h
1006 NO3+ nitrogen trioxide cation 1A1C2v
1007 NO3+ nitrogen trioxide cation 1A1'D3h
1008 SO3 Sulfur trioxide 1A1'D3h
1009 SO3- Sulfur trioxide anion 2A1pyramidal
1010 SO3- Sulfur trioxide anion 2A2"planar
1011 SO3+ Sulfur trioxide cation 2A2'D3h
1012 HNO3 Nitric acid 1A'Cs
1013 NH2NO2 nitramide 1A'Cs
1014 C2H2O2 Ethanedial 1AgC2h
1015 H2CO3 Carbonic acid 1A1C2v
1016 H2NO3+ Nitric Acid, Protonated 1A1C2v
1017 CH3ONO Methyl nitrite 1A'C1
1018 NH2COOH Carbamic acid 1A'Cs
1019 NH2COOH Carbamic acid 1AC1
1020 H3BO3 Boric acid 1A'C3h
1021 H3CO3+ carbonic acid, protonated 1A'C3h
1022 C3H4O allenol 1A'Cs
1023 C3H4O Cyclopropanone 1A1C2v
1024 C3H4O Methylketene 1A'Cs
1025 NH2CONH2 Urea 1AC2
1026 NH2CONH2 Urea 1A'Cs
1027 NH2CONH2 Urea 1A1C2v
1028 C2H4O2 1,3-dioxetane 1AgD2h
1029 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1030 NH3COOH+ protonated Carbamic acid 1A'Cs
1031 CH3COCH2 Acetonyl radical 2A"Cs
1032 CH3CHNOH Acetaldoxime 1A'CS cis
1033 HCONHCH3 N-methylformamide 1A'CS cis
1034 HCONHCH3 N-methylformamide 1A'CS trans
1035 CH5N2O+ urea, N-protonated 1A'Cs
1036 H2NCOHNH2+ urea, protonated 1A'Cs
1037 C2H5OO ethylperoxy radical 2A'Cs
1038 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1039 C3H5OH Cyclopropanol 1AC1
1040 C3H6O 2-Propen-1-ol 1AC1
1041 C3H6O Acetone enol 1A'Cs
1042 C3H6O Oxetane 1A1C2v
1043 C3H6O Oxetane 1A'Cs
1044 CH3COCH3- acetone anion 2A'Cs
1045 C3H6S Thiirane, methyl- 1AC1
1046 CH3OOCH3 dimethylperoxide 1AgC2h
1047 CH3OOCH3 dimethylperoxide 1AC2
1048 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1049 CH3SSCH3 Disulfide, dimethyl 1AC2
1050 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1051 CH3OC2H5 Ethane, methoxy- 1A'Cs
1052 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1053 Na2Cl2 Disodium dichloride 1AgC2h
1054 C2F2 difluoroacetylene 1ΣgD∞h
1055 C2Cl2 dichloroacetylene 1ΣgC2h
1056 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1057 FNO2 Nitryl fluoride 1A1C2v
1058 FONO Nitrosyl hypofluorite 1A'CS cis
1059 ClNO2 Nitryl chloride 1A1C2v
1060 BrONO Bromine nitrite 1A'CS trans
1061 N2F2 (Z)-Difluorodiazene 1A1C2v
1062 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1063 COBr2 Carbonic dibromide 1A1C2v
1064 BF3 Borane, trifluoro- 1A'D3h
1065 BF3- Borane, trifluoro- anion 2A1D3h
1066 BF3- Borane, trifluoro- anion 2A1C3v
1067 BF3+ boron trifluoride cation 2A2'D3h
1068 BF3+ boron trifluoride cation 2B2C2v
1069 BF3+ boron trifluoride cation   
1070 AlF3 Aluminum trifluoride 1A1'D3h
1071 AlF2Cl Aluminum chloride difluoride 1A1C2v
1072 ScF3 Scandium trifluoride 1A1'D3h
1073 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1074 BCl3 Borane, trichloro- 1A1'D3h
1075 AlCl3 Aluminum trichloride 1A1'D3h
1076 ClO3- chlorate anion 1A1C3v
1077 CF3 Trifluoromethyl radical 2A1C3v
1078 CF3- Trifluoromethyl anion 1A1C3v
1079 CF3+ Trifluoromethyl cation 1A1'D3h
1080 CCl3 Trichloromethyl radical 2A1C3
1081 CCl3- Trichloromethyl anion 1A1C3v
1082 CCl3+ Trichloromethyl cation 1A1'D3h
1083 SiCl3 trichlorosilyl radical 2A1C3v
1084 SiCl3+ trichlorosilyl cation 1A1'D3h
1085 FOOF Perfluoroperoxide 1AC2
1086 FSSF Difluorodisulfane 1AC2
1087 S2F2 Thio-thionyl fluoride 1A'Cs
1088 SOCl2 thionyl chloride 1A'Cs
1089 SeOCl2 selenium oxychloride 1A'Cs
1090 NF3 Nitrogen trifluoride 1A1C3v
1091 NF3- Nitrogen trifluoride anion 2A1C3v
1092 NF3- Nitrogen trifluoride anion 2ACs
1093 NF3+ Nitrogen trifluoride cation 2A1C3v
1094 PF3 Phosphorus trifluoride 1A1C3v
1095 NCl3 nitrogen trichloride 1A1C3v
1096 AsF3 Arsenic trifluoride 1A1C3v
1097 PCl3 Phosphorus trichloride 1A1C3v
1098 NBr3 Nitrogen Tribromide 1A1C3v
1099 ClSSCl Disulfur dichloride 1AC2
1100 BrF3 Bromine trifluoride 1A1C2v
1101 HClO3 Chloric Acid 1A'Cs
1102 CHBrF2 Methane, bromodifluoro- 1A'Cs
1103 SiHCl3 Trichlorosilane 1A1C3v
1104 CHBrCl2 Methane, bromodichloro- 1A'Cs
1105 NF3H+ protonated nitrogen trifluoride 1A1C3v
1106 AsF3H+ Arsenic trifluoride, protonated   
1107 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1108 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1109 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1110 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1111 CH3COF Acetyl fluoride 1A'NULL
1112 C2H4F2 1,2-difluoroethane 1AgC2H anti
1113 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1114 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1115 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1116 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1117 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1118 CH3CHFCH3 2-Fluoropropane 1A'Cs
1119 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1120 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1121 B5H9 pentaborane9   
1122 C5H5 cyclopentadienyl radical 2B1C2v
1123 C5H6 1,3-Cyclopentadiene 1A1C2v
1124 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1125 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1126 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1127 C5H6 Cyclopropylacetylene 1A'C1
1128 C5H6 Propellane 1A1D3h
1129 C5H7 cyclopentenyl radical 2A2C2v
1130 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1131 C5H8 1,2-Pentadiene 1A'C1
1132 C5H8 1,3-Pentadiene, (E)- 1A'C1
1133 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1134 C5H8 1,4-Pentadiene 1AC2
1135 C5H8 1-pentyne 1A'Cs
1136 C5H8 2,3-Pentadiene 1AC1
1137 C5H8 Cyclobutane, methylene- 1A'Cs
1138 C5H8 Ethenylcyclopropane 1A'Cs
1139 C5H10 1-Butene, 2-methyl- 1AC1
1140 C5H10 2-Butene, 2-methyl- 1A'Cs
1141 C5H10 2-Pentene, (E)- 1A'Cs
1142 C5H10 2-Pentene, (Z)- 1AC1
1143 C5H10 Cyclopentane 1AC1
1144 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1145 C5H11 2-Methylbut-2-yl radical 1AC1
1146 C5H12 Propane, 2,2-dimethyl- 1A1Td
1147 N2O3 Dinitrogen trioxide 1A'Cs
1148 CH2N4 1H-Tetrazole 1A'Cs
1149 C3H3N2 imidazolyl radical 2B1C2v
1150 C3H3N2- imidizolyl anion 1A1C2v
1151 C4H4N pyrrolide radical 2A2C2v
1152 C4H4N- pyrrolide anion 1A1C2v
1153 C3H4N2 1H-Imidazole 1A'Cs
1154 C3H4N2 2H-Imidazole 1A1C2v
1155 C3H4N2 4H-Imidazole 1A'Cs
1156 C4H5N (E)-2-Butenenitrile 1A'Cs
1157 C4H5N (Z)-2-Butenenitrile 1A'Cs
1158 C4H5N Cyclopropanecarbonitrile 1A'Cs
1159 C4H5N Pyrrole 1A1C2v
1160 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1161 C4H6N+ pyrrole, beta-protonated 1A'Cs
1162 C4H6N+ pyrrole, protonated 1A1C2v
1163 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1164 CH3CH2CH2CN Butanenitrile 1A'Cs
1165 C4H9N Cyclobutylamine 1A'Cs
1166 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1167 NH(C2H5)2 diethylamine 1A'Cs
1168 NC4H12+ tetramethyl ammonium cation 1A1Td
1169 C3O2 Carbon suboxide 1ΣGD∞h
1170 C3O2+ Carbon suboxide cation 2ΠUD∞h
1171 MgCO3 Magnesium Carbonate 1A1C2v
1172 BeCO3 Beryllium Carbonate 1A1C2v
1173 CaCO3 Calcium Carbonate 1A1C2v
1174 ONONO Nitrosyl nitrite 1A1C2v
1175 PO4--- phosphate 1A1Td
1176 SO4-- sulfate 1A1Td
1177 HOONO2 peroxy nitric acid 1AC1
1178 C3H2O2 Propiolic acid 1A'Cs
1179 CHOCOOH oxo acetic acid 1A'Cs
1180 H2SO4 Sulfuric acid 1AC1
1181 C3H3NO Oxazole 1A'Cs
1182 CH3NO3 Methyl nitrate 1A'Cs
1183 CH3COCCH 3-butyn-2-one 1A'Cs
1184 C3H4O2 Methyl glyoxal 1A'Cs
1185 C3H4O2 propanedial 1AC1
1186 C3H4O2 propenalol 1A'Cs
1187 HOCHCCHOH allenediol 1AC2
1188 C2H4O3 1,2,3-trioxolane 1A'Cs
1189 HOCH2COOH Hydroxyacetic acid 1ACs
1190 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1191 CH3OCH2CN Methoxyacetonitrile 1AC1
1192 C4H6O cis-2-butenal 1ACs
1193 C4H6O Cyclobutanone 1A1C2v
1194 C4H6O Furan, 2,3-dihydro- 1AC1
1195 C4H6O Furan, 2,5-dihydro- 1A1Cs
1196 CH2CHOCHCH2 Vinyl ether 1AC1
1197 CHOCHCHCH3 2-Butenal 1A'Cs
1198 C4H6S Thiophene, 2,3-dihydro- 1AC1
1199 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1200 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1201 CH2CHSCHCH2 Divinyl sulfide   
1202 C2H6N2O Urea, methyl- 1AC1
1203 C3H6O2 1,3-Dioxolane 1AC2
1204 CH3CH2COOH Propanoic Acid 1A'Cs
1205 C2H6O2S Dimethyl sulfone 1A1C2v
1206 CH3SSSCH3 dimethyl trisulfide 1AC2
1207 C4H8O Cyclobutanol 1A'C1
1208 C4H8S Thiophene, tetrahydro- 1AC1
1209 C3H8O2 1,3-Propanediol 1A1C1
1210 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1211 C4H10O 1-Butanol 1A'Cs
1212 C4H10O 2-Butanol, (.+/-.)- 1AC1
1213 C4H10O Methyl propyl ether 1AC1
1214 C4H10O Propane, 2-methoxy- 1A'Cs
1215 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1216 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1217 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1218 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1219 FNO3 Fluorine nitrate 1A'Cs
1220 TiCl4 Titanium tetrachloride 1A1Td
1221 ClO4- perchlorate anion 1A1Td
1222 BF4- tetrafluoroboron anion 1A1Td
1223 ClFO3 Perchloryl fluoride 1A1Cs
1224 SO2Cl2 Sulfuryl chloride 1A1C2v
1225 F3NO Nitrogen trifluoride oxide 1A1C3v
1226 F3PO Phosphoryl fluoride 1A1C3v
1227 Cl3PO Phosphoryl chloride 1A1C3v
1228 SiF4 Silicon tetrafluoride 1A1Td
1229 TiF4 Titanium tetrafluoride 1A1Td
1230 CF3Br Bromotrifluoromethane 1A1C3v
1231 GeF4 Germanium tetrafluoride 1A1Td
1232 SiCl4 Silane, tetrachloro- 1A1Td
1233 GeCl4 Germanium Tetrachloride 1A1Td
1234 CBr2Cl2 dibromodichloromethane 1A1C2v
1235 CBr3Cl tribromochloromethane 1A1C3v
1236 CBr4 Carbon tetrabromide 1A1Td
1237 SF4 Sulfur tetrafluoride 1A1C2v
1238 HSO3F Fluorosulfonic acid 1AC1
1239 CF3OH trifluoromethanol 1A'Cs
1240 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1241 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1242 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1243 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1244 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1245 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1246 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1247 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1248 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1249 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1250 NH3BF3 Amminetrifluoroboron 1A1C3v
1251 C6H2 hexatriyne 1ΣgD∞h
1252 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1253 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1254 C6H4 Benzyne 1A1C2v
1255 C6H5 phenyl 2A1C2v
1256 C6H5- phenyl anion 1A1C2v
1257 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1258 C6H6 Benzvalene 1A1C2v
1259 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1260 C6H6 Trimethylenecycopropane 1A'D3h
1261 C6H7+ benzene, protonated 1A1C2v
1262 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1263 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1264 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1265 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1266 C6H8 1,4-Cyclohexadiene 1AgC2v
1267 C6H8 3-Methylenecyclopentene 1AC1
1268 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1269 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1270 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1271 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1272 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1273 C6H10 1,4-Hexadiene, (E)- 1AC1
1274 C6H10 1,4-Hexadiene, (Z)- 1AC1
1275 C6H10 1,5-Hexadiene 1AgC2
1276 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1277 C6H10 1-Hexyne 1A'Cs
1278 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1279 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1280 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1281 C6H10 2-Hexyne 1A'C1
1282 C6H10 3-Hexyne 1A1C2v
1283 C6H10 Cyclopentene, 1-methyl- 1AC1
1284 C6H10 Cyclopentene, 3-methyl- 1AC1
1285 C6H10 Cyclopentene, 4-methyl- 1AC1
1286 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1287 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1288 C6H12 (E)-2-Hexene 1AC1
1289 C6H12 (E)-3-methylpent-2-ene 1AC1
1290 C6H12 (E)-hex-3-ene 1AGCi
1291 C6H12 (Z)-3-methylpent-2-ene 1AC1
1292 C6H12 (Z)-hex-2-ene 1AC1
1293 C6H12 (Z)-hex-3-ene 1AC2
1294 C6H12 2,3-dimethylbut-1-ene 1A'C2
1295 C6H12 Ethylcyclobutane 1AC1
1296 C6H12 hex-1-ene 1A'Cs
1297 C4N2 2-Butynedinitrile 1ΣgD∞h
1298 C4H2N2 Fumaronitrile 1AgC2h
1299 CH3N5 5-Aminotetrazole 1AC1
1300 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1301 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1302 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1303 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1304 B3N3H6 borazine 1A1'D3h
1305 C6H6 Fulvene 1A1C2v
1306 C5H6N+ Pyridinium 1A1C2v
1307 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1308 C5H7N (E)-2-Pentenenitrile 1A'Cs
1309 C5H7N (E)-3-Pentenenitrile 1AC1
1310 C5H7N (Z)-2-Pentenenitrile 1AC1
1311 C5H7N Cyclobutanecarbonitrile 1A'Cs
1312 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1313 C5H9N Butanenitrile, 2-methyl- 1AC1
1314 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1315 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1316 C5H11N Cyclopentanamine 1A'Cs
1317 C4H12N2 1,2-Butanediamine 1AC1
1318 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1319 Na2CO3 Sodium Carbonate 1A1C2v
1320 C2O4-- oxalate anion 1AgD2h
1321 C2O4-- oxalate anion 1A1D2d
1322 MgSO4 Magnesium Sulfate 1A1C2v
1323 N2O4 Dinitrogen tetroxide 1AgD2d
1324 C2H2O4 Oxalic Acid 1AgC2h
1325 C2H3NO3 Oxamic acid 1A'H out
1326 C2H3NO3 Oxamic acid 1A'H in
1327 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1328 C2H4N2O2 Oxalamide 1AgC2h
1329 C2H4CO3 Ethylene carbonate 1A1C2v
1330 C2H4CO3 Ethylene carbonate 1AC2
1331 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1332 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1333 C2H4O4 Formic acid dimer 1AGC2h
1334 C4H5NO 3-Methylisoxazole 1AC1
1335 C4H5NO Isoxazole, 5-methyl- 1AC1
1336 C4H5NS 4-Methylthiazole 1AC1
1337 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1338 C5H6O 2H-Pyran   
1339 C5H6O 2-methylfuran 1A'Cs
1340 C5H6O 3-Methylfuran 1A'Cs
1341 C5H6O Pentadienal   
1342 C5H6S Thiophene, 2-methyl- 1A'Cs
1343 C5H6S Thiophene, 3-methyl- 1A'Cs
1344 C4H6O2 2,3-Butanedione 1AgC2h
1345 C4H6O2 2,3-Butanedione 1AC2
1346 C4H6O2 2,3-Butanedione 1AgCi
1347 C4H6O2 Crotonic Acid 1A'Cs
1348 C4H6OS 2,3-dihydrothiophene-2-ol 1AC1
1349 C4H6OS 2,5-dihydrothiophene-3-ol 1AC1
1350 C4H6OS 4,5-dihydrothiophene-2-ol 1AC1
1351 C4H6OS 4,5-dihydrothiophene-3-ol 1AC1
1352 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1353 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1354 C4H6OS Vinyl sulfoxide 1A'Cs
1355 CH6N4S Carbonothioic dihydrazide 1AC2
1356 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1357 C2H6N2O2 Dimethylnitroamine 1AC1
1358 C3H6O3 1,3,5-Trioxane 1A1C1
1359 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1360 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1361 C4H7NO 2-Pyrrolidinone 1AC1
1362 C4H7NO Ethoxyacetonitrile 1A'Cs
1363 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1364 C3H7ONO Propyl nitrite 1A'Cs
1365 C3H7ONO Propyl nitrite 1AC1
1366 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1367 C5H8O Cyclopentanone 1AC2
1368 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1369 C5H8O Methyl cyclopropyl ketone 1A'Cs
1370 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1371 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1372 NH2CONHC2H5 Urea, ethyl- 1AC1
1373 C4H8O2 1,3-Dioxane 1A'Cs
1374 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1375 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1376 C4H8O2 Ethyl acetate 1A'Cs
1377 C4H8OS s-Ethyl thioacetate 1AC1
1378 C3H8O2S (Methylsulfonyl)ethane 1AC1
1379 C4H9NO Butanamide 1AC1
1380 C4H9NO Propanamide, 2-methyl- 1AC1
1381 C5H10O 2-Butanone, 3-methyl- 1AC1
1382 C5H10O 2-methylbutyraldehyde 1AC1
1383 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
1384 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1385 C5H10S 3-Ethylthio-1-propene 1A'C1
1386 C5H10S Cyclopentanethiol 1AC1
1387 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
1388 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
1389 C4H10O2 1,1-Dimethoxyethane 1A'Cs
1390 C4H10S2 1,4-Butanedithiol 1AgC2h
1391 C4H11NO Diethylhydroxylamine 1A'Cs
1392 C5H12O 2-Butanol, 3-methyl- 1AC1
1393 C5H12O 2-Pentanol 1AC1
1394 C5H12O 3-Pentanol 1AC1
1395 C5H12O Butane, 1-methoxy- 1A'Cs
1396 C5H12O Propane, 1-ethoxy- 1A'Cs
1397 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
1398 C5H12S 1-Butanethiol, 2-methyl- 1AC1
1399 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
1400 C5H12S 1-Propanethiol, 2,2-dimethyl-   
1401 C5H12S 2-Butanethiol, 3-methyl- 1AC1
1402 C5H12S Butane, 1-(methylthio)- 1A'Cs
1403 C5H12S Ethyl propyl sulfide 1A'Cs
1404 C5H12S Propane, 2-(ethylthio)- 1A'C1
1405 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
1406 B2F4 Diboron tetrafluoride 1AGD2h
1407 B2Cl4 Diboron tetrachloride 1A1D2
1408 PF5 Phosphorus pentafluoride 1A1'D3h
1409 AsF5 Arsenic pentafluoride 1A1'D3h
1410 PCl5 Phosphorus pentachloride 1A1'C4v
1411 BrF5 bromine pentafluoride 1A1C4v
1412 ClF5 chlorinepentafluoride 1A1C4v
1413 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1414 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1415 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1416 CF3COOH trifluoroacetic acid 1A'Cs
1417 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
1418 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
1419 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
1420 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
1421 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
1422 C5H11Cl Pentane, 1-chloro- 1A'Cs
1423 C4H8O2 Butanoic acid 1AC1
1424 C6H5CH2 benzyl radical 2B1Cs
1425 C7H7 cycloheptatrienyl radical 2A2C2v
1426 C7H7+ cycloheptatrienyl cation 1A1'D7h
1427 C7H14 cycloheptane 1AC2
1428 C7H16 2-methylhexane 1AC1
1429 C7H16 3-methylhexane 1AC1
1430 C6H15N triethylamine 1AC3
1431 N2O5 Dinitrogen pentoxide 1A'Cs
1432 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1433 C5H4O2 furfural 1A'OCCO cis
1434 C5H4O2 furfural 1A'OCCO trans
1435 C5H5NO 2(1H)-Pyridinone 1A'Cs
1436 C5H5NO 2(3H)-Pyridinone 1ACs
1437 C5H5NO 2(5H)-Pyridinone 1A'Cs
1438 C5H5NO 3(2H)-Pyridinone 1A'Cs
1439 C5H5NO 3(4H)-Pyridinone 1A'C1
1440 C5H5NO 3(6H)-Pyridinone 1A'Cs
1441 C5H5NO 4(1H)-Pryidinone 1A'Cs
1442 C5H5NO 4(3H)-Pryidinone 1A'Cs
1443 C5H5NO 4-Pyridinol 1A'Cs
1444 C6H6O 2,4-Cyclohexadienone 1ACs
1445 C6H6O 2,5-Cyclohexadienone 1A1C2v
1446 HO2CCHNH2CH2OH Serine 1AC1
1447 C7H10 Norbornene   
1448 C6H12O Oxepane   
1449 C3H7OC3H7 di-n-propyl ether 1A1C2v
1450 C3H7OC3H7 di-n-propyl ether 1AC2
1451 CF3COO- trifluoro acetate anion 1A'Cs
1452 CF3COF trifluoroacetyl fluoride 1A'Cs
1453 SF6 Sulfur Hexafluoride 1A1GOh
1454 CF3CHF2 pentafluoroethane 1A'Cs
1455 C6H5F Fluorobenzene 1A1C2v
1456 C8H6 Calicene 1A1C2v
1457 C6H5CCH phenylacetylene 1A1C2v
1458 C8H6 benzocyclobutadiene 1A1C2v
1459 C8H6 Pentalene 1AgC2h
1460 C8H8 cyclooctatetraene 1A1D2d
1461 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1462 C8H16 cyclooctane 1A1D4d
1463 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1464 S4N4 Tetrasulfur tetranitride   
1465 S8 Octasulfur 1A1D4d
1466 C5H9NO2 Proline 1AC1
1467 C6H12O2 Methyl pivalate 1AC1
1468 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1469 C4F4 tetrafluorcyclobutadiene 1AGC2h
1470 C6H4F2 1,4-difluorobenzene 1AgD2h
1471 C6H4Cl2 1,4-dichlorobenzene   
1472 C6H5NO nitrosobenzene 1A'Cs
1473 C9H8 Indene 1A'Cs
1474 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1475 C9H12 n-propyl benzene 1A'Cs
1476 C9H20 Nonane 1A1C2v
1477 C(CN)4 tetracyanomethane 1A1Td
1478 C5H4N4 purine 1ACs
1479 C3H3N3O3 cyanuric acid 1A1'D3h
1480 CH3COC6H5 acetophenone 1AC1
1481 C3F6 hexafluoropropene   
1482 C6H3F3 Benzene trifluoride 123 1A1C2v
1483 C8H18O 1-Octanol   
1484 C10H8 Azulene 1A1C2v
1485 C6N4 Tetracyanoethylene 1AGD2h
1486 C10H22 Decane 1AGC2h
1487 C4F6 perfluorobutadiene 1AgC2h
1488 C4F6 perfluorobutadiene 1AC2
1489 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1490 C12H8 biphenylene 1AgD2h
1491 C12H10 Heptalene 1AC2
1492 C6H12O6 Inositol 1A1GD3d
1493 S2F10 disulphur decafluoride   
1494 C14H14 Bibenzyl 1AC2
1495 C12H10N2 azobenzene 1AGC2h
1496 C6H5COC6H5 benzophenone 1AC2
1497 C16H10 Pyrene 1AgD2h
1498 C19H16 Triphenylmethane 1AC3
1499 C24H12 Coronene 1A1GD6h
1500 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 NaH- sodium hydride anion nah-  
5 Zn- Zinc atom anion zn-  
6 Zn+ Zinc atom cation zn+  
7 ZnH+ Zinc, protonated znh+  
8 Ga Gallium atom ga  
9 Ga- Gallium atom anion ga-  
10 Ga+ Gallium atom cation ga+  
11 GaH Gallium monohydride gah  
12 GaH+ Gallium monohydride cation gah+  
13 GaH3 Gallium trihydride gah3  
14 Ti- Titanium atom anion ti-  
15 Ti+ Titanium atom cation ti+  
16 Ge- Germanium anion ge-  
17 Ge+ Germanium cation ge+  
18 Sn Tin atom sn  
19 Sn+ Tin cation sn+  
20 GeH+ Germaniun monohyrdide cation geh+  
21 CH2- methylene anion ch2-  
22 GeH2- germylene anion geh2-  
23 GeH3 Germyl radical geh3  
24 GeH3+ germyl cation geh3+  
25 CH4 Methane ch4  
26 CH4+ Methane cation ch4+  
27 SiH2D2 silane-d2 sih2d2  
28 SnH4 Stannane snh4  
29 SiH5+ Silane, protonated sih5+  
30 As Arsenic atomic as  
31 As+ Arsenic cation as+  
32 Sb Antimony atom sb  
33 AsH+ Arsenic monohydride cation ash+  
34 SbH Antimony monohydride sbh  
35 AsH2+ Arsenic dihydride cation ash2+  
36 AsH3+ Arsine cation ash3+  
37 SbH3 Stibine sbh3  
38 AsH4+ Arsonium ash4+  
39 NH4 Ammonium radical nh4  
40 PH4 Phosphoranyl radical ph4  
41 Cr Chromium atom cr  
42 Te Tellurium atom te  
43 Te+ Tellurium atom cation te+  
44 TeH Telluryl radical teh  
45 H2O- water anion h2o-  
46 H2O+ water cation h2o+  
47 H2Te Hydrogen Telluride h2te  
48 Mn Manganese atom mn  
49 I- Iodine atom anion iodine-  
50 I+ Iodine atom cation iodine+  
51 HI Hydrogen iodide hi  
52 HI+ Hydrogen iodide cation hi+  
53 H2Br+ protonated hydrogen bromide h2br+  
54 H2I+ Iodonium h2i+  
55 Fe Iron atom fe  
56 Kr Krypton atom kr  
57 Kr+ Krypton cation kr+  
58 HeLi+ Helium Lithium cation heli+  
59 KrH+ Protonated Krypton krh+  
60 XeH+ Xenon, protonated xeh+  
61 H2Ar H2 Ar dimer h2ar  
62 Co Cobalt atom cobalt  
63 Ni Nickel atom ni  
64 Cu2 Copper diatomic cu2  
65 LiAl Lithium Aluminum lial  
66 B2- Boron diatomic anion b2-  
67 BGa Boron Gallium bga  
68 Ga2 Gallium diatomic ga2  
69 HBBH Diborane(2) hbbh  
70 B2H6+ Diborane cation b2h6  
71 Al2H6 dialane al2h6  
72 Ga2H6 digallane ga2h6  
73 CaC Calcium monocarbide cac  
74 SiGe Silicon Germanium sige  
75 Ge2 Germanium diatomic ge2  
76 C2H2 Acetylene c2h2  
77 H2CC- vinylidene anion h2cc-  
78 HCCH- acetylene anion c2h2-  
79 Si2H2 disilyne si2h2  
80 CuCH3 monomethyl copper cuch3  
81 C2H4 Ethylene c2h4  
82 Si2H4 Disilene si2h4  
83 LiP Lithium monophosphide lip  
84 MgN Magnesium Nitride mgn  
85 BN- boron nitride anion bn-  
86 GaP Gallium monophosphide gap  
87 GaAs Gallium arsenide gaas  
88 BN+ boron nitride cation bn+  
89 TiN Titanium mononitride tin  
90 AsN Arsenic mononitride asn  
91 AsP Arsenic monophosphide asp  
92 SbN Antimony nitride sbn  
93 HCN- Hydrogen cyanide anion hcn-  
94 HNC+ hydrogen isocyanide cation hnc+  
95 HCP+ Phosphaethyne cation hcp+  
96 LiNH2 lithium amide linh2  
97 H2NN Isodiazene h2nn  
98 CH2NH+ Methanimine cation ch2nh+  
99 CHNH2 aminomethylene chnh2  
100 CHNH2+ Aminocarbene cation chnh2+  
101 BH2NH2 Boranamine bh2nh2  
102 N2H4 Hydrazine n2h4  
103 CH3NH2 methyl amine ch3nh2  
104 SiH3NH2 Silane, amino sih3nh2  
105 BH3PH3 borane phosphine bh3ph3  
106 CH3PH3+ methyl phosphine, protonated ch3ph3+  
107 N2H7+ ammonia ammonium dimer n2h7+  
108 NaS Sodium sulfide nas  
109 LiSe Lithium monoselenide lise  
110 CaS Calcium sulfide cas  
111 GaO Gallium monoxide gao  
112 GaS Gallium monosulfide gas  
113 BO+ boron monoxide cation bo+  
114 GeO+ Germanium monoxide cation geo+  
115 GeS Germanium monosulfide ges  
116 SiSe Silicon Monoselenide sise  
117 SiSe+ Silicon Monoselenide cation sise+  
118 GeSe Germanium monoselenide gese  
119 NSe Nitrogen monoselenide nse  
120 AsS Arsenic monosulfide ass  
121 PSe Phosphorus monoselenide pse  
122 AsSe Arsenic monoselenide asse  
123 O2-- dioxygen dianion o2--  
124 TeO Tellurium monoxide teo  
125 Se2- selenium diatomic anion se2-  
126 Te2 Tellurium diatomic te2  
127 CaOH Calcium monohydroxide caoh  
128 COH Hydroxymethylidyne coh  
129 HNO- Nitrosyl hydride anion hno-  
130 HSO+ Sulfur Monoxide, S-protonated HSO+  
131 SOH Sulfur Hydroxide soh  
132 SOH+ Sulfur Monoxide, protonated soh+  
133 HS2 Thiosulfeno radical hs2  
134 H2CS+ thioformaldehyde cation h2cs+  
135 H2CSe Selenoformaldehyde h2cse  
136 H2OO water oxide h2oo  
137 HOSH hydrogen thioperoxide hosh  
138 H2S2+ hydrogen disulfide cation h2s2+  
139 H2Se2 hydrogen diselenide h2se2  
140 H2CSH+ Thioformaldehyde, protonated h2csh+  
141 NH2OH+ Hydroxylamine cation nh2oh+  
142 H2POH Phosphinous acid h2poh  
143 H3PO Phosphine oxide h3po  
144 NH2SH Thiohydroxylamine nh2sh  
145 NH3S sulfidoazane nh3s  
146 CH3SH+ Methanethiol cation ch3sh+  
147 SiH3OH silanol sih3oh  
148 CH3SeH Methane selenol ch3seh  
149 NH2OH2+ protonated hydroxylamine nh2oh2+  
150 NH3OH+ N-protonated hydroxylamine nh3oh+  
151 CH3SH2+ protonated methylsulfide ch3sh2+  
152 H2ONH3 Water Ammonia Dimer h2onh3  
153 LiI Lithium Iodide lii  
154 NaI Sodium Iodide nai  
155 KI Potassium Iodide ki  
156 TiCl Titanium Monochloride ticl  
157 ZnF- Zinc monofluoride anion znf-  
158 ZnF+ Zinc monofluoride cation znf+  
159 CaBr Calcium monobromide cabr  
160 BF- Boron monofluoride anion bf-  
161 BF+ Boron monofluoride cation bf+  
162 BBr Boron monobromide bbr  
163 GaF Gallium monofluoride gaf  
164 GaF+ Gallium monofluoride cation gaf+  
165 AlBr Aluminum monobromide albr  
166 GaCl Gallium monochloride gacl  
167 GaCl+ Gallium monochloride cation gacl+  
168 AlI Aluminum monoiodide ali  
169 GaBr Gallium monobromide gabr  
170 CF+ carbon monofluoride cation cf+  
171 GeF+ Germanium monofluoride cation gef+  
172 GeCl Germanium monochloride gecl  
173 GeCl+ Germanium monochloride cation gecl+  
174 SiBr+ Silicon monobromide cation sibr+  
175 NF- nitrogen monofluorine anion nf-  
176 NF+ nitrogen monofluoirde cation nf+  
177 NBr nitrogen monobromide nbr  
178 AsCl Arsenic monochloride ascl  
179 PBr Phosphorus monobromide pbr  
180 SbF Antimony monofluoride sbf  
181 SbCl Antimony monochloride sbcl  
182 FO- flourine oxide anion fo-  
183 FO+ fluorine monoxide cation fo+  
184 BrO- Bromine monoxide anion bro-  
185 BrO+ Bromine monoxide cation bro+  
186 SeF Selenium monofluoride sef  
187 SBr Sulfur monobromide radical sbr  
188 SBr+ Sulfur monobromide cation sbr+  
189 SeCl Selenium monochloride secl  
190 IO Iodine monoxide io  
191 SeBr Selenium monobromide sebr  
192 ClF- clorine monofluoride anion clf-  
193 I2 Iodine diatomic i2  
194 HCCl Chloromethylene hccl  
195 HSiF fluorosilylene hsif  
196 HSiCl Chlorosilylene hsicl  
197 HSiBr monobromosilylene hsibr  
198 CHBr bromomethylene chbr  
199 HOCl+ hypochlorous acid cation hocl+  
200 HOI Hypoiodous acid hoi  
201 FHF Hydrogen difluoride fhf  
202 ClFH+ Chlorine fluoride, F-protonated clfh+  
203 FClH+ Chlorine fluoride, Cl-protonated fclh+  
204 Cl2H+ Chlorine, protonated cl2h+  
205 CH2Br bromomethyl radical ch2br  
206 CH2F+ fluoromethyl cation ch2f+  
207 CH2Cl+ chloromethyl cation ch2cl+  
208 NH2Cl chloramine nh2cl  
209 H2F2 Hydrogen fluoride dimer h2f2  
210 CH3F+ methyl fluoride cation ch3f+  
211 CD3Cl methyl chloride d3 cd3cl  
212 CH3Cl+ Methyl chloride cation ch3cl+  
213 GeH3F monofluorogermane geh3f  
214 GeH3Cl monochlorogermane geh3cl  
215 SiH3Br bromosilane sih3br  
216 CH3I methyl iodide ch3i  
217 SiH3I Silyl Iodide sih3i  
218 NH3Cl+ protonated monochloroammonia nh3cl+  
219 CH3ClH+ methyl chloride, protonated ch3clh+  
220 NH4Cl Ammonium chloride nh4cl  
221 LiNe+ Lithium Neon cation line+  
222 Ar2+ Argon diatomic cation ar2+  
223 SiC2 Silicon dicarbide sic2  
224 C3H6 Cyclopropane c3h6  
225 CH2CHCH3 Propene propene  
226 Si3H8 trisilane si3h8  
227 CuCN Copper cyanide cucn  
228 AlCN Aluminum monocyanide alcn  
229 AlNC Aluminum isocyanide alnc  
230 CNN Diazocarbene cnn  
231 N3- azide anion n3-  
232 HCNN diazomethyl radical hcnn  
233 HN3+ Hydrazoic acid cation hn3+  
234 CH2N2 diazirine ch2n2  
235 CH2NN diazomethane ch2nn  
236 HNNNH+ 1,2-Triazadienium n2h3+  
237 NH2NN+ hydrazoic acid, protonated nh2nn+  
238 CH3CN- acetonitrile anion ch3cn-  
239 CH3CN+ Acetonitrile cation ch3cn+  
240 HCNCH2+ 2H-Azirine cation hcnch2+  
241 NH2CNH+ cyanamide, cn protonated nh2cnh+  
242 NH3CN+ cyanamide, amine protonated nh3cn+  
243 NHCHNH2 aminomethanimine cn2h4  
244 C2H5N Aziridine c2h5n  
245 NH2BHNH2 diaminoborane nh2bhnh2  
246 CH3NHCH3 Dimethylamine ch3nhch3  
247 CH3PHCH3 dimethylphosphine ch3phch3  
248 NH2CH2NH3+ diaminoethane, protonated pdam  
249 Na2S Sodium sulfide na2s  
250 LiO2 Lithium dioxide lio2  
251 NaO2 Sodium superoxide nao2  
252 NNS Nitrogen sulfide nns  
253 PPO Phosphorus oxide phosphide ppo  
254 CO2 Carbon dioxide co2  
255 CO2- Carbon dioxide anion co2-  
256 CS2 Carbon disulfide cs2  
257 CS2- Carbon disulfide anion cs2-  
258 CS2+ Carbon disulfide cation cs2+  
259 SiS2 Silicon disulfide sis2  
260 SCSe Carbon sulfide selenide scse  
261 GeS2 Germanium disulfide ges2  
262 CSe2 Carbon diselenide cse2  
263 SCTe Carbon sulfide Telluride scte  
264 NSO sulfinyl amidogen NSO  
265 SNO Nitrogen oxide sulfide sno  
266 AsO2 Aresenic dioxide aso2  
267 S3- Sulfur trimer anion s3-  
268 SeO2+ Selenium dioxide cation seo2+  
269 TeO2 Tellurium Dioxide teo2  
270 CS2H+ Carbon disulfide, protonated cs2h+  
271 HNCO Isocyanic acid hnco  
272 HNCS Isothiocyanic acid hncs  
273 HSCN thiocyanic acid hscn  
274 HNNO nitrosoazane hnno  
275 SO2H+ protonated sulfur dioxide so2h+  
276 C2H2O Oxirene oxirene  
277 CH2CS Thioketene ch2cs  
278 CH2O2 Dioxirane diox  
279 HSSSH trisulfane hsssh  
280 CH3CO- Acetyl anion ch3co-  
281 CHSNH2 thioformamide chsnh2  
282 NHCHSH Methanimidothioic acid nhchsh  
283 CH3OO+ methylperoxy cation ch3oo+  
284 C2H4O Ethylene oxide c2h4o  
285 C2H4O+ ethylene oxide cation c2h4o+  
286 CH3CHO+ acetaldehyde cation ch3cho+  
287 H2COCH2+ Methyl, (methyleneoxoniumyl)- h2coch2+  
288 CH2CHSH Ethenethiol ch2chsh  
289 NH2CHOH+ Formamide, O-protonated nh2choh+  
290 NH3CHO+ Formamide, N-Protonated nh3cho+  
291 CH3SSH Hydrogen methyl disulfide ch3ssh  
292 HSCH2SH Methanedithiol ch4s2  
293 H2OH2CO water formaldehyde dimer h2oh2co  
294 NH2CH2OH aminomethanol nh2ch2oh  
295 CH3CH2OH Ethanol etoh  
296 CH3OCH3 Dimethyl ether meome  
297 CH3SCH3+ dimethyl sulfide cation mesme+  
298 CH3SeCH3 dimethylselenide dmse  
299 CH3OHH2O methanol water dimer ch3ohh2o  
300 H2OCH3OH water methanol dimer h2och3oh  
301 FBO Boron monofluoride monoxide fbo  
302 BeCl2 Beryllium chloride becl2  
303 CaCl2 Calcium Chloride cacl2  
304 BeBr2 Beryllium bromide bebr2  
305 CaBr2 Calcium dibromide cabr2  
306 ClCO carbonyl monochloride clco  
307 FNS Thionitrosyl fluoride fns  
308 FSN Thiazyl fluoride fsn  
309 OPCl Phosphorus oxychloride opcl  
310 CFCl chlorofluoromethylene cfcl  
311 SiF2+ Silicon difluoride cation sif2+  
312 GeF2 Germanium difluoride gef2  
313 CBr2 dibromomethylene cbr2  
314 FOO+ Fluorine dioxide cation foo+  
315 ClSO Sulfur chloride oxide clso  
316 BrOO Bromine dioxide broo  
317 PF2 Phosphorus difluoride pf2  
318 PF2+ Phosphorus difluoride cation pf2+  
319 FClO chlorosyl fluoride fclo  
320 ClOF Chlorine hypofluorite clof  
321 SF2- sulfur difluoride anion sf2-  
322 SeF2 Selenium difluoride sef2  
323 SeCl2 Selenium Dichloride secl2  
324 SBr2 Sulfur dibromide sbr2  
325 SeBr2 Selenium dibromide sebr2  
326 Cl3- trichloride anion cl3-  
327 Br3- tribromide anion br3-  
328 I3- triiodide i3-  
329 SFCl Sulfur chloride fluoride sfcl  
330 HCCCl Chloroacetylene hcccl  
331 HCCBr bromoacetylene hccbr  
332 CHCl2 dichloromethyl radical chcl2  
333 CHF2+ difluoromethyl cation chf2+  
334 CHFCl Chlorofluoromethyl radical chfcl  
335 CHFCl+ Chlorofluoromethyl cation chfcl+  
336 CHCl2+ dichloromethyl cation chcl2+  
337 CHBr2 dibromomethyl radical chbr2  
338 NHF2 difluoramine nhf2  
339 NHCl2 dichloroamine nhcl2  
340 CH2F2 Methane, difluoro- ch2f2  
341 SiH2F2 difluorosilane sih2f2  
342 CH2Cl2 Methylene chloride ch2cl2  
343 CH2BrF Methane, bromofluoro- ch2fbr  
344 CH2FI fluoroiodomethane ch2fi  
345 CH2ClI chloroiodomethane ch2cli  
346 CH2BrI bromoiodomethane ch2bri  
347 CH2I2 Diiodomethane ch2i2  
348 CH3MgBr Methyl Magnesium Bromide ch3mgbr  
349 CH2CHF Ethene, fluoro- ch2chf  
350 CH2CHF+ fluoroethene cation ch2chf+  
351 C2H3Cl Ethene, chloro- ch2chcl  
352 C2H3I Vinyl iodide c2h3i  
353 CH2FOH fluoromethanol ch2foh  
354 CH2CH2Cl 2-chloroethyl radical ch2ch2cl  
355 C2H5F fluoroethane c2h5f  
356 CH3CH2Cl Ethyl chloride c2h5cl  
357 CH3SiFH2 fluoromethylsilane ch3sifh2  
358 C2H5I Ethyl iodide c2h5i  
359 KrF2 Krypton difluoride krf2  
360 XeF2 Xenon difluoride xef2  
361 C4H4 Tetrahedrane c4h4  
362 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
363 B(CH3)3 trimethylborane bme3  
364 Al(CH3)3 trimethyl aluminum tma  
365 CH3CH(CH3)CH3 Isobutane isobutane  
366 SiH(CH3)3 trimethylsilane trimsi  
367 H2CNCN cyanamide, methylene ch2ncn  
368 HNCCNH Ethenediimine hnccnh  
369 C3H3N acrylonitrile ch2chcn  
370 C2H5CN ethyl cyanide c2h5cn  
371 H2NCHCHNH2 diaminoethylene dae  
372 C3H7N Azetidine azet  
373 C4H8 cyclobutane cbutane  
374 C2H8N2 Ethylenediamine ethdiam  
375 CH3CH(NH2)CH3 2-Propanamine pram2  
376 N(CH3)3 Trimethylamine trimeam  
377 P(CH3)3 trimethylphosphine tmp  
378 N(SiH3)3 trisilylamine tsa  
379 As(CH3)3 trimethyl arsine tmas  
380 Li2O2 dilithium dioxide li2o2  
381 Na2O2 disodium dioxide na2o2  
382 K2O2 dipotassium dioxide k2o2  
383 S2N2 Disulfur dinitride s2n2  
384 CS3-- Carbonotrithioate cs3--  
385 SO3-- Sulfate dianion so3--  
386 SeO3 selenium trioxide seo3  
387 S4 Sulfur tetramer s4  
388 TeO3 Tellurium trioxide teo3  
389 HCO3- bicarbonate anion hco3-  
390 HSO3 Hydroxysulfonyl radical hso3  
391 C2H2CO cyclopropenone c2h2co  
392 C3H2O Propadienal c3h2o  
393 HCCCHO 2-propynal hcccho  
394 C2H2O2+ Ethanedial cation c2h2o2+  
395 H2CS3 thiocarbonic acid h2cs3  
396 H2SO3 Sulfurous acid h2so3  
397 C2H3NO Nitrosoethylene c2h3no  
398 CH3NCO methylisocyante ch3nco  
399 HOCH2CN cyanomethanol hoch2cn  
400 CH3COO- acetate anion ch3coo-  
401 CH3NO2 Methane, nitro- ch3no2  
402 H3AlO3 Aluminum hydroxide h3alo3  
403 C3H4O 2-Propyn-1-ol c107197  
404 CH2CHCHO Acrolein c3h4o  
405 NH2CONH2+ Urea cation urea+  
406 NH2CSNH2 Thiourea thiourea  
407 CH3COOH Acetic acid ch3cooh  
408 CH3OCHO methyl formate ch3ocho  
409 CHOCH2OH hydroxy acetaldehyde haa  
410 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
411 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
412 HCOOHH2O Formic acid water dimer hcoohh2o  
413 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
414 CH2C(OH)NH2 1-amino vinyl alchohol ava  
415 CH3C(OH)=NH Ethaninidic acid eia  
416 CH3CONH2 Acetamide acetamide  
417 CH3CSNH2 Ethanethioamide ch3csnh2  
418 C3H6O Propylene oxide prox  
419 CH3CH2CHO Propanal propanal  
420 CH3COCH3 Acetone acetone  
421 C3H6S Thietane thietane  
422 CH3CSCH3 Thioacetone ch3csch3  
423 C2H6O2 1,2-Ethanediol ethdiol  
424 CH3SOCH3 Dimethyl sulfoxide dmso  
425 CH3COHCH3+ acetone, protonated acetoneh+  
426 C3H7OH 1-Propanol proh  
427 CH3CHOHCH3 Isopropyl alcohol isoproh  
428 C3H7SH 1-Propanethiol prsh  
429 CH3CHSHCH3 2-Propanethiol isoprsh  
430 H2OCH3OCH3 water dimethylether dimer h2och3och3  
431 Li2F2 Lithium fluoride dimer li2f2  
432 Na2F2 Sodium Fluoride Dimer na2f2  
433 ClONO chlorine nitrite clono  
434 CF2O Carbonic difluoride f2co  
435 CF2O+ Carbonic difluoride cation f2co+  
436 COFCl Carbonic chloride fluoride cofcl  
437 CCl2O Phosgene cl2co  
438 Cl2CS Thiophosgene cl2cs  
439 BClF2 Chlorodifluoroborane bclf2  
440 BCl3+ Boron Trichloride cation bcl3+  
441 GaF3 Gallium trifluoride gaf3  
442 GaCl3 Gallium trichloride gacl3  
443 BBr3 Boron tribromide bbr3  
444 AlBr3 Aluminum Bromide albr3  
445 ClO3 Chlorine trioxide clo3  
446 BrO3- Bromate anion bro3-  
447 CF2Cl difluorochloromethyl radical cf2cl  
448 SiF3 Silicon trifluoride radical sif3  
449 SiF3+ Silicon trifluoride cation sif3+  
450 CFCl2 dichlorofluoromethyl radical cfcl2  
451 CBr3 tribromomethyl radical cbr3  
452 ClO2F Chloryl fluoride clo2f  
453 F2SO Thionyl Fluoride f2so  
454 ClOOCl Dichlorine dioxide cloocl  
455 SSCl2 Thiothionyl chloride sscl2  
456 SbF3 Antimony Trifluoride sbf3  
457 AsCl3 Arsenous trichloride ascl3  
458 SbCl3 Antimony Trichloride sbcl3  
459 PBr3 Phosphorus tribromide pbr3  
460 AsBr3 Arsenic tribromide asbr3  
461 NI3 Nitrogen triiodide ni3  
462 PI3 Phosphorus triiodide pi3  
463 SF3 Sulfur trifluoride sf3  
464 ClF3 Chlorine trifluoride clf3  
465 IF3 iodone trifluoride if3  
466 CHF3 Methane, trifluoro- chf3  
467 CHF2Cl difluorochloromethane chf2cl  
468 SiHF3 trifluorosilane sihf3  
469 CHFCl2 fluorodichloromethane chfcl2  
470 CDCl3 trichloromethane-d cdcl3  
471 CHCl3 Chloroform chcl3  
472 CHFClBr fluorochlorobromomethane chfclbr  
473 CHF2I difluoroiodomethane chf2i  
474 CHBr2F dibromofluoromethane chbr2f  
475 CHFClI fluorochloroiodomethane chfcli  
476 CHCl2I dichloroiodomethane chcl2i  
477 CHClBr2 Methane, dibromochloro- chclbr2  
478 CHBr3 bromoform chbr3  
479 CHI3 Iodoform chi3  
480 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
481 C2H2ClF 1-chloro-1-fluoroethylene c2h2clf  
482 CHFCHCl (E)-1-chloro-2-fluoroethene chfchcle  
483 CHFCHClz (Z)-1-Chloro-2-fluoroethene chfchclz  
484 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
485 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
486 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
487 C2H2Br2 1,1-dibromoethene c2h2br2  
488 CH2FCHO Fluoroacetaldehyde ch2fcho  
489 CH2ClCHO chloroacetaldehyde ch2clcho  
490 CH3COCl Acetyl Chloride ch3cocl  
491 CH3CHF2 Ethane, 1,1-difluoro- ch3chf2  
492 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- ch2fch2cl  
493 CH2ClCH2Cl Ethane, 1,2-dichloro- ch2clch2cl  
494 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
495 CH2BrCH2Cl 1-bromo-2-chloroethane ch2brch2cl  
496 CH2CFCH3 2-fluoropropene 2fpro  
497 CH2CHCH2F Allyl Fluoride allylf  
498 CH3CHCHF trans-1-Fluoro-1-propene propene1ft  
499 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
500 CH2FCH2OH 2-fluoroethanol ch2fch2oh  
501 CH2ClCH2OH 2-Chloroethanol ch2clch2oh  
502 CH2ClCH2OH2+ 2-chloroethanol, protonated ch2clch2oh2+  
503 CH3CHClCH3 Propane, 2-chloro- prcl2  
504 CH3CH2CH2Br n-propyl bromide prbr  
505 CH3CHBrCH3 i-propyl bromide iprbr  
506 C3H9O+ trimethyl oxonium cation c3h9o+  
507 C5H4 pentatetraene ptrene  
508 C5H5- cylopentadienyl anion c5h5-  
509 C5H6 1-Buten-3-yne, 2-methyl- c78808  
510 C5H7 1,3-pentadienyl radical pdyl  
511 C5H8 1,3-Butadiene, 2-methyl- c78795  
512 C5H8 Bicyclo[1.1.1]pentane bcp  
513 C5H8 Cyclopentene c142290  
514 CH3CCCH2CH3 2-Pentyne 2pentyne  
515 CH2CHCH2CH2CH3 1-pentene pentene  
516 C5H12 Butane, 2-methyl- buta2  
517 C5H12 Pentane pentane  
518 Si(CH3)4 tetramethylsilane tms  
519 C3H2N2 Malononitrile c3h2n2  
520 C2H3N3 1H-1,2,4-Triazole c288880  
521 C3H4N2 1H-Pyrazole 1hpyraz  
522 C4H5N 2H-pyrrole pyrrole2  
523 C4H5N 3H-pyrrole pyrrole3  
524 CH2CHCH2CN Allylcyanide ch2chch2cn  
525 C3H6N2 3-Aminopropionitrile c151188  
526 C5H8 Bicyclo[2.1.0]pentane c185944  
527 C5H8 Spiropentane c157404  
528 C4H9N Pyrrolidine pyrrolidine  
529 C3H10N2 1,2-Diaminopropane diampr12  
530 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
531 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
532 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
533 B2O3 diboron trioxide b2o3  
534 HSO4- bisulfate anion hso4-  
535 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
536 CHOOCHO diformyl ether choocho  
537 H2SeO4 Selenic acid h2seo4  
538 C3H3NO Isoxazole isox  
539 C3H3NS Thiazole thiazole  
540 CH3C(O)OO acetyl peroxy radical ch3coo2  
541 H3PO4 Phosphoric Acid h3po4  
542 C4H4O Furan furan  
543 C4H4O+ Furan cation furan+  
544 C4H4S Thiophene furans  
545 C4H4Se selenophene c4h4se  
546 C3H4O2 β–Propiolactone beta  
547 C3H4O2 2-Propenoic acid propenoic2  
548 C2H4O3 trioxolane124 triox  
549 CH2CHCONH2 Acrylamide c79061  
550 CH5N3S Hydrazinecarbothioamide c79196  
551 H2NCH2COOH Glycine glycine  
552 CH3SO2NH2 methanesulfonamide ch3so2nh2  
553 CH3COOCH3 methyl acetate aame  
554 HCOOC2H5 Ethyl formate faee  
555 C3H7NO dimethylformamide dmf  
556 C3H7NO Propanamide propanam  
557 C2H3OC2H5 Ethene, ethoxy- c109922  
558 C4H8O Furan, tetrahydro- thf  
559 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
560 CH3COCH2CH3 2-Butanone buta2one  
561 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
562 CHOCH2CH2CH3 Butanal butanal  
563 C3H8O2 Methane, dimethoxy- c109875  
564 C3H8O2 Propylene glycol c57556  
565 C3H8S2 1,3-Propanedithiol c109808  
566 C4H10O 1-Propanol, 2-methyl- c78831  
567 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
568 C4H10O Ethoxy ethane etoet  
569 C4H10O+ 1-Butanol cation butanol1+  
570 C2H5SC2H5 Diethyl sulfide etset  
571 C4H9SH 1-Butanethiol bush  
572 ClONO2 Chlorine nitrate clono2  
573 BrONO2 Bromine nitrate brono2  
574 SO2F2 Sulfuryl fluoride so2f2  
575 CF4 Carbon tetrafluoride cf4  
576 CF3Cl Methane, chlorotrifluoro- cf3cl  
577 CF2Cl2 difluorodichloromethane cf2cl2  
578 CFCl3 Trichloromonofluoromethane cfcl3  
579 CCl4 Carbon tetrachloride ccl4  
580 CCl4+ Carbon tetrachloride cation ccl4+  
581 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
582 CBrCl2F bromodichlorofluoromethane cbrcl2f  
583 CF3I trifluoroiodomethane cf3i  
584 CBrCl3 Methane, bromotrichloro- cbrcl3  
585 CBr2F2 Methane, dibromodifluoro- cbr2f2  
586 CBr2ClF dibromochlorofluoromethane cbr2clf  
587 CCl3I trichloroiodomethane ccl3i  
588 CFBr3 fluorotribromomethane cfbr3  
589 CFClBrI fluorochlorobromoiodomethane cfclbri  
590 CF2I2 difluorodiiodomethane cf2i2  
591 CCl2I2 dichlorodiiodomethane ccl2i2  
592 SiBr4 Silicon tetrabromide sibr4  
593 CBr3I tribromoiododmethane cbr3i  
594 GeBr4 Germanium tetrabromide gebr4  
595 CI4 tetraiodomethane ci4  
596 SiI4 silicon tetraiodide sii4  
597 ClOF3 Chlorine trifluoride oxide clof3  
598 SeF4 Selenium tetrafluoride sef4  
599 SCl4 Sulfur tetrachloride scl4  
600 C2HF3 Trifluoroethylene c2hf3  
601 C2HF3+ Trifluoroethylene cation c2hf3+  
602 CHClCCl2 Trichloroethylene chclccl2  
603 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
604 HClO4 perchloric acid hclo4  
605 CH2ClCCCl 1,3-dichloropropyne ch2clcccl  
606 CHClCCHCl 1,3-dichloroallene chclcchcl  
607 CHCl2CCH 3,3-dichloropropyne chcl2cch  
608 CHCl2CHO dichloroacetaldehyde chcl2cho  
609 PF3CH2 phosphorane, trifluoromethylene- pf3ch2  
610 CHF2CH2F Ethane, 1,1,2-trifluoro ch2fchf2  
611 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
612 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
613 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
614 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
615 SiCl3CH3 methyltrichlorosilane sicl3ch3  
616 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
617 NH3BCl3 Amminetrichloroboron nh3bcl3  
618 SiH3CCl3 (trichloromethyl)silane sih3ccl3  
619 CH2CClCHCH2 1,3-Butadiene, 2-chloro- c4h5cl  
620 C3H5ClO Oxirane, (chloromethyl)- c106898  
621 CH2FCH2CH2F 1,3-difluoropropane ch2fch2ch2f  
622 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
623 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
624 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
625 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
626 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
627 CH2ClCHCHCH3 2-Butene, 1-chloro- bute2cl1  
628 C4H9F 1-fluorobutane butaf1  
629 CH3CHFCH2CH3 2-fluorobutane butaf2  
630 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
631 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
632 XeF4 Xenon tetrafluoride xef4  
633 C2H2N2O Furazan furazan  
634 CF3PH2 phosphine, (trifluoromethyl)- cf3ph2  
635 C6H6 Prismane prismane  
636 C6H6 2,4-Hexadiyne hexadiyne  
637 C6H6 3,4-Dimethylenecyclobutene cb34m  
638 C6H6 Benzene benzene  
639 C6H6 Dewar Benzene dewar  
640 C6H6+ Benzene cation c6h6+  
641 C6H8 1,3-Cyclohexadiene cyhexadiene13  
642 C6H10 cyclohexene cyclohexene  
643 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
644 C6H12 2,3-dimethyl-but-2-ene tmeet  
645 C6H12 3-methylenepentane c760214  
646 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
647 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
648 C6H12 Cyclohexane cyclohexane  
649 C6H12 Cyclopentane, methyl- c96377  
650 C6H14 Butane, 2,2-dimethyl- buta22  
651 C6H14 Butane, 2,3-dimethyl- buta23  
652 C6H14 Hexane hexane  
653 C6H14 Pentane, 2-methyl- penta2  
654 C6H14 Pentane, 3-methyl- penta3  
655 N3P3 1,3,5,2,4,6-Triazatriphosphorine n3p3  
656 C2H2N4 sym-tetrazine ttz  
657 C3H3N3 1,3,5-Triazine triazine135  
658 C4H4N2 1,3-Diazine diazine13  
659 C4H4N2 Pyrazine pyrazine  
660 C4H4N2 Pyridazine pyridazine  
661 C4H4N2 Succinonitrile c110612  
662 C5H5N E-2,4-pentadienenitrile bdcn  
663 C5H5N Pyridine pyridine  
664 C5H7N 1H-Pyrrole, 1-methyl- c96548  
665 C5H9N Pentanenitrile c110598  
666 C5H11N Piperidine piper  
667 Li2CO3 Lithium Carbonate li2co3  
668 C3H2O3 vinylene carbonate vica  
669 C4H4O2 2(5H)-Furanone furanone  
670 C2H4N2S2 Ethanedithioamide c79403  
671 C4H6O2 γ–Butyrolactone c96480  
672 C4H6O2 2-Propenoic acid, methyl ester c96333  
673 C3H6S3 1,3,5-Trithiane c3h6s3  
674 C4H7NO Methacrylamide c79390  
675 HCONH2CN2H4 formamide aminomethanimine dimer d13  
676 CH3CH(NH2)COOH Alanine alanine  
677 CH3NHCH2COOH Sarcosine sarcosine  
678 NH2CH2CH2COOH β–alanine betaalanine  
679 NH2COOC2H5 Urethane urethane  
680 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
681 C4H8O2 1,4-Dioxane dioxan14  
682 C3H8O3 1,2,3-Propanetriol glycerin  
683 C5H10O 2H-Pyran, tetrahydro- c142687  
684 C5H10O 2-Pentanone mpk  
685 C5H10O 3-Pentanone dek  
686 C5H10O Cyclopentanol c96413  
687 C5H10O Pentanal pal  
688 C4H10O2 1,3-Butanediol budiol13  
689 C4H10O2 1,4-Butanediol budiol14  
690 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
691 C4H10OS Diethyl sulfoxide c70291  
692 C5H12O 1-Butanol, 2-methyl- c137326  
693 C5H12O 1-Butanol, 3-methyl- c123513  
694 C5H12O 1-Pentanol pentanol1  
695 C5H12S 1-Pentanethiol c110667  
696 C5H12S 2-Butanethiol, 2-methyl- c1679090  
697 C4F2 difluorobutadiyne c4f2  
698 ClCOClCO Oxalyl chloride oxcl  
699 CF3CN Acetonitrile, trifluoro- cf3cn  
700 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
701 C2F4 Tetrafluoroethylene c2f4  
702 C2F4+ Tetrafluoroethylene cation c2f4+  
703 C2ClF3 Ethene, chlorotrifluoro- c2f3cl  
704 CF2CCl2 difluorodichloroethylene cf2ccl2  
705 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene cfclcclf  
706 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene cfclcfcl  
707 C2FCl3 fluorotrichloroethene c2fcl3  
708 C2Cl4 Tetrachloroethylene c2cl4  
709 C2Br4 tetrabromoethene c2br4  
710 CF3OF Trifluoromethylhypofluorite cf3of  
711 SiF5- silicon pentafluoride anion sif5-  
712 SOF4 Sulfur tetrafluoride oxide sof4  
713 SF5 Sulfur pentafluoride sf5  
714 SF5+ pentafluoro sulfur cation sf5+  
715 SbCl5 Antimony pentachloride sbcl5  
716 IF5 pentafluoroiodine if5  
717 CF3CHO trifluoroacetaldehyde cf3cho  
718 CCl3CHO trichloroacetaldehyde ccl3cho  
719 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- chfclchclf  
720 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
721 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR chfclchfcl  
722 CH2ClCCl3 1,1,1,2-tetrachloroethane ch2clccl3  
723 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro- chcl2chcl2  
724 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane c2h2cl2f2  
725 C4H3ClO Furan, 2-chloro fur2cl  
726 C4H3ClO Furan,3-chloro fur3cl  
727 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
728 C4H8Cl2 1,4-Dichlorobutane c110565  
729 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
730 C6H5CH3 toluene toluene  
731 C7H8 cycloheptatriene cht  
732 C7H8 Norbornadiene norbor  
733 C7H8 Quadricyclane qucy  
734 C7H12 Norbornane nor  
735 C7H16 heptane heptane  
736 CH(CN)3 tricyanomethane mecn3  
737 HN=C=C(CN)2 Dicyanoketenimine c4hn3  
738 C6H7N 2-Methylpyridine mp  
739 C6H5NH2 aniline aniline  
740 C6H13N 2-Methylpiperidine pip2m  
741 C6H13N cyclohexanamine cham  
742 C4H2O3 Maleic Anhydride malan  
743 C5H5NO 2-Pyridinol c109104  
744 C5H5NO 3-Pyridinol c109002  
745 C6H5OH phenol phenol  
746 C6H5SH Benzenethiol phsh  
747 C5H8O2 Acetylacetone acac  
748 C4H8O2S Sulfolane sulfolane  
749 CH(C2H3)3 trivinyl methane tvm  
750 C6H10O cyclohexanone chexo  
751 C6H12O hexanal c6h12o  
752 F2CCCF2 tetrafluoroallene pfa  
753 CF3COCl trifluoroacetyl chloride cf3cocl  
754 PF6 Hexafluorophosphate neutral pf6  
755 PF6- Hexafluorophosphate ion pf6-  
756 SeF6 Selenium hexafluoride sef6  
757 SF5Cl sulfur chloropentafluoride sf5cl  
758 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
759 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
760 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
761 CCl3CHCl2 pentachloroethane ccl3chcl2  
762 C6H5Cl chlorobenzene bzcl  
763 C6H5Br bromobenzene bzbr  
764 C6H5CHCH2 Styrene styrene  
765 C8H8 cubane cubane  
766 C6H5CH2CH3 Ethylbenzene etbz  
767 CH3C6H4CH3 meta-xylene mxylene  
768 CH3C6H4CH3 paraxylene pxylene  
769 C8H18 Octane c8h18  
770 C6H5CN phenyl cyanide phcn  
771 C6H12N2 Triethylenediamine ted  
772 C4O4-- squarate dianion c4o4--  
773 C6H4O2 parabenzoquinone pbq  
774 C4H4N2O2 Uracil uracil  
775 C6H5CHO benzaldehyde benzal  
776 C6H5OCH3 Anisole anisole  
777 C6H12O2 Hexanoic acid hexa  
778 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- al2cl6  
779 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
780 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
781 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
782 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
783 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
784 C2F6 hexafluoroethane c2f6  
785 C2Cl6 hexachloroethane c2cl6  
786 IF7 Iodine heptafluoride if7  
787 C6H4F2 metadifluorobenzene mdfb  
788 C6H4F2 orthodifluorobenzene odfb  
789 C6H4Cl2 1,2-dichlorobenzene dcb12  
790 C6H4Cl2 1,3-dichlorobenzene dcb13  
791 C8H7N Indole indole  
792 C6H5NO2 Nitrobenzene c6h5no2  
793 C6H5COOH benzoic acid benzo  
794 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
795 C10H8 naphthalene naph  
796 C10H10 bullvalene bullv  
797 C10H16 adamantane adamantane  
798 C3F8 perfluoropropane c3f8  
799 Fe(CO)5 Iron pentacarbonyl ipc  
800 Fe(C5H5)2 ferrocene fecp2  
801 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
802 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
803 C12H8 Acenaphthylene acenaph  
804 C12H10 biphenyl biphenyl  
805 C6F6 hexafluorobenzene c6f6  
806 C13H10 Fluorene fluorene  
807 C14H10 Anthracene anth  
808 C14H10 Phenanthrene phenanthrene  
809 C18H12 Tetracene tetracene