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List of which calculations are completed at LSDA /STO-3G

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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 cation 2SKh
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 cation 2ΣC∞v
32 KH Potassium hydride 1ΣC∞v
33 KH+ Potassium hydrogen cation 2ΣC∞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 CaH+ Calcium monohydride cation 2ΣC∞v
53 TiH Titanium monohydride 4ΦC∞v
54 ZnH Zinc monohydride 2ΣC∞v
55 BeH2 beryllium dihydride 1ΣgD∞h
56 BeH2+ Beryllium dihydride cation 2ΣC∞v
57 BeH2+ Beryllium dihydride cation 2ΣuD∞h
58 MgH2 magnesium dihydride 1ΣgD∞h
59 CaH2 Calcium Hydride 1ΣgD∞h
60 ZnH2 Zinc hydride 1A1C2v
61 B Boron atom 2PKh
62 B Boron atom 4PKh
63 B- Boron atom anion 3PKh
64 B+ Boron atom cation 1SKh
65 Al Aluminum atom 2PKh
66 Al- Aluminum atom anion 3PKh
67 Al+ Aluminum atom cation 1SKh
68 Sc Scandium atom 2DKh
69 Sc+ Scandium cation 3DKh
70 Ga Gallium atom 2P 
71 Ga- Gallium atom anion 3POh
72 Ga+ Gallium atom cation 1S 
73 BH Boron monohydride 1ΣC∞v
74 BH Boron monohydride 3ΠC∞v
75 BH- boron monohydride anion 2ΠC∞v
76 BH- boron monohydride anion 4ΣC∞v
77 AlH aluminum monohydride 1ΣC∞v
78 AlH- aluminum monohydride anion 2ΠC∞v
79 AlH+ aluminum monohydride cation 2ΣC∞v
80 ScH Scandium monohydride 1ΣC∞v
81 ScH+ Scandium monohydride cation 2ΣC∞v
82 GaH Gallium monohydride 1ΣC∞v
83 GaH+ Gallium monohydride cation 2ΣC∞v
84 BH2 boron dihydride 2A1C2v
85 BH2- boron dihydride anion 3B1C2v
86 BH2- boron dihydride anion 1A1C2v
87 BH2+ Boron dihydride cation 1ΣgD∞h
88 AlH2 aluminum dihydride 2A1C2v
89 AlH2- aluminum dihydride anion 1A1C2v
90 AlH2+ aluminum dihydride cation 1ΣgD∞h
91 BH3 boron trihydride 1A1'D3h
92 BH3- boron trihydride anion 2A2"D3h
93 BH3+ boron trihydride cation 2E'D3h
94 BH3+ boron trihydride cation 2B2C2v
95 AlH3 aluminum trihydride 1A1'D3h
96 AlH3- aluminum trihydride anion 2A2"D3h
97 AlH3+ aluminum trihydride cation 2ED3h
98 AlH3+ aluminum trihydride cation 2A1C2v
99 ScH3 Scandium trihydride 1A1'D3h
100 ScH3 Scandium trihydride 1A1C3v
101 GaH3 Gallium trihydride 1A1'D3h
102 BH4 borohydride 2B2C2v
103 BH4 borohydride 2B2D2d
104 BH4- borohydride anion 1A1Td
105 AlH4- Aluminum tetrahydride anion 1A1Td
106 C Carbon atom 3P0Kh
107 C Carbon atom 3P1Kh
108 C- Carbon atom anion 4SKh
109 C- Carbon atom anion 2DKh
110 C+ Carbon atom cation 2PKh
111 Si Silicon atom 3PKh
112 Si Silicon atom 1SKh
113 Si- Silicon atom anion 4SKh
114 Si+ Silicon atom cation 2PKh
115 Ti Titanium atom 3FKh
116 Ge Germanium atom 3PKh
117 Ge- Germanium anion 4SKh
118 Ge+ Germanium cation 2PKh
119 CH Methylidyne 2Π1/2C∞v
120 CH Methylidyne 4Σ-C∞v
121 CH- methylidyne anion 3ΣC∞v
122 CH+ Methylidyne cation 1ΣC∞v
123 SiH Silylidyne 2ΠC∞v
124 SiH- silicon monohydride anion 3ΣC∞v
125 SiH+ silicon monohydride cation 1ΣC∞v
126 GeH germylidene 2ΠC∞v
127 GeH+ Germaniun monohyrdide cation 1ΣC∞v
128 CH2 Methylene 3B1C2v
129 CH2 Methylene 3ΣGD∞h
130 CH2 Methylene 1A1C2v
131 CH2+ methylene cation 2A1C2v
132 CH2+ methylene cation 2ΠD∞h
133 SiH2 silicon dihydride 1A1C2v
134 SiH2 silicon dihydride 3B1C2v
135 SiH2- silicon dihydride anion 2B1C2v
136 SiH2+ silicon dihydride cation 2A1C2v
137 GeH2 germylene 1A1C2v
138 GeH2- germylene anion 2B1C2v
139 CH3 Methyl radical 2A1D3h
140 CH3- methyl anion 1A1C3v
141 CH3+ methyl cation 1A1'D3h
142 SiH3 Silyl radical 2A1C3v
143 SiH3- Silyl anion 1A1C3v
144 SiH3+ Silyl cation 1A1'D3h
145 GeH3 Germyl radical 2A1C3v
146 GeH3+ germyl cation 1A1'D3h
147 CD4 methane-d4 1A1Td
148 CH2D2 methane-d2 1A1C2v
149 CH3D methane-d 1A1C3v
150 CHD3 methane-d3 1A1C3v
151 SiH4 Silane 1A1Td
152 GeH4 Germane 1A1Td
153 N- Nitrogen atom anion 3SKh
154 N+ Nitrogen atom cation 3PKh
155 P Phosphorus atom 4SKh
156 P- Phosphorus atom anion 3PKh
157 P+ Phosphorus atom cation 3PKh
158 V Vanadium atom 4FKh
159 V+ Vanadium atom cation 5DKh
160 As- Arsenic anion 3PKh
161 As+ Arsenic cation 3PKh
162 NH Imidogen 3Σ-C∞v
163 NH Imidogen 1Σ+C∞v
164 NH- Imidogen anion 2ΠC∞v
165 NH+ imidogen cation 2ΠC∞v
166 PH phosphorus monohydride 3Σ-C∞v
167 PH phosphorus monohydride 1ΔC∞v
168 PH- phosphorus monohydride anion 2ΠC∞v
169 PH+ phosphorus monohydride cation 2ΠC∞v
170 AsH Arsenic monohydride 3ΣC∞v
171 AsH Arsenic monohydride 1ΣC∞v
172 AsH+ Arsenic monohydride cation 2ΠC∞v
173 ND2 Amidogen-d2 2B1C2v
174 NH2 Amino radical 2B1C2v
175 NH2- amino anion 1A1C2v
176 NH2+ Amino cation 3B1C2v
177 NH2+ Amino cation 1A1C2v
178 PH2 Phosphino radical 2B1C2v
179 PH2- Phosphino anion 1A1C2v
180 PH2+ Phosphino cation 1A1C2v
181 AsH2 Arsenic dihydride 2A1C2v
182 AsH2+ Arsenic dihydride cation 1A1C2v
183 ND3 Ammonia-d3 1A1C3v
184 NH3 Ammonia 1A1C3v
185 NH3- Ammonia anion 2A1C3v
186 NH3+ ammonia cation 2A2"D3h
187 PH3 Phosphine 1A1C3v
188 PH3+ Phosphine cation 2A1C3v
189 AsH3 Arsine 1A1C3v
190 NH4+ ammonium cation 1A1Td
191 PH4+ phosphonium cation   
192 O Oxygen atom 3SKh
193 O- Oxygen atom anion 2PKh
194 O+ Oxygen atom cation 4SKh
195 S Sulfur atom 3PKh
196 S- Sulfur atom anion 2PKh
197 S+ Sulfur atom cation 4SKh
198 Se Selenium atom 3PKh
199 Se+ Selenium atom cation 4SKh
200 DO Hydroxyl-d 2ΠC∞v
201 OH Hydroxyl radical 2ΠC∞v
202 OH- hydroxide anion 1ΣC∞v
203 OH+ hydoxyl cation 1ΣC∞v
204 DS Mercapto-d 2ΠC∞v
205 HS Mercapto radical 2ΠC∞v
206 HS- mercapto anion 1ΣC∞v
207 HS+ sulfur monohydride cation 3ΣC∞v
208 CrH Chromium hydride 6ΣC∞v
209 CrH+ Chromium hydride cation 5ΣC∞v
210 HSe Selenium monohydride 2ΠC∞v
211 HSe- selenium monohydride anion 1ΣC∞v
212 HSe+ selenium monohydride cation 3ΣC∞v
213 HSe+ selenium monohydride cation 1ΣC∞v
214 D2O Deuterium oxide 1A1C2v
215 H2O Water 1A1C2v
216 HDO Water-d1 1A1C2v
217 D2S Hydrogen sulfide-d2 1A1C2v
218 H2S Hydrogen sulfide 1A1C2v
219 H2S- Hydrogen sulfide anion 2A'Cs
220 H2S+ Hydrogen sulfide cation 2B1C2v
221 H2Se Hydrogen selenide 1A1C2v
222 H2Se+ Hydrogen selenide cation 2B1C2v
223 H3O+ hydronium cation 1A1C3v
224 H3S+ Sulfonium cation 1A1C3v
225 H3Se+ Hydrogen Selenide, protonated 1A1C3v
226 F Fluorine atom 2PKh
227 F- Fluorine atom anion 1SKh
228 F+ Fluorine atom cation 3SKh
229 F+ Fluorine atom cation 1DKh
230 Cl Chlorine atom 2PKh
231 Cl- Chlorine atom anion 1SKh
232 Cl+ Chlorine atom cation 3PKh
233 Cl+ Chlorine atom cation 1DKh
234 Br Bromine atom 2PKh
235 Br- Bromine atom anion 1SKh
236 Br+ Bromine atom cation 3PKh
237 I Iodine atom 2PKh
238 DF Hydrofluoric acid-d 1ΣC∞v
239 HF Hydrogen fluoride 1ΣC∞v
240 HF- hydrogen fluoride anion 2ΣC∞v
241 HF+ hydrogen fluoride cation 2ΠC∞v
242 DCl Hydrochloric acid-d 1ΣC∞v
243 HCl Hydrogen chloride 1ΣC∞v
244 HCl- hydrogen chloride anion 2ΣC∞v
245 HCl+ hydrogen chloride cation 2ΠC∞v
246 HBr hydrogen bromide 1ΣC∞v
247 HBr- hydrogen bromide anion 2ΣC∞v
248 HBr+ hydrogen bromide cation 2ΠC∞v
249 H2F+ dihydrogen fluoride cation 1A1C2v
250 H2Cl+ dihydrogen monochloride cation 1A1C2v
251 H2Br+ protonated hydrogen bromide 2A1C2v
252 Ne Neon atom 1SKh
253 Ne+ Neon atom cation 2PKh
254 Ar Argon atom 1SKh
255 Ar+ Argon atom cation 2PKh
256 Kr Krypton atom 1SKh
257 Kr+ Krypton cation 2PKh
258 Xe Xenon atom 1SKh
259 NeH neon hydrogen 2ΣC∞v
260 NeH+ neon hydrogen cation 1ΣC∞v
261 ArH+ Argon hydride cation 1ΣC∞v
262 KrH+ Protonated Krypton 1ΣC∞v
263 H2Ar H2 Ar dimer 1ΣC∞v
264 Li2 Lithium diatomic 1ΣgD∞v
265 Li2- lithium diatomic anion 2ΣuD∞h
266 NaLi lithium sodium 1ΣC∞v
267 NaLi- lithium sodium anion 2ΣC∞v
268 NaLi+ lithium sodium cation 2ΣC∞v
269 LiK Lithium Potassium 1ΣC∞v
270 Na2 Sodium diatomic 1ΣgD∞h
271 Na2+ sodium diatomic cation 2ΣgD∞h
272 NaK Sodium Potassium 1ΣC∞v
273 NaK+ Sodium Potassium diatomic cation 1
274 K2 Potassium diatomic 1ΣgD∞h
275 LiBe Lithium Beryllium 2ΣC∞v
276 LiMg Lithium magnesium 2ΣC∞v
277 NaBe Sodium Beryllium 2ΣC∞v
278 NaMg Sodium Magnesium 2ΣC∞v
279 Be2 Beryllium diatomic 1ΣgD∞h
280 Be2 Beryllium diatomic 3ΠgD∞h
281 Be2- Beryllium diatomic anion 2ΠuD∞h
282 Be2+ Beryllium diatomic cation 2ΣuD∞h
283 BeMg Beryllium Magnesium 1ΣC∞v
284 Mg2 Magnesium diatomic 1ΣgD∞h
285 Mg2+ magnesium diatomic cation 2ΣuD∞h
286 Ca2 Calcium diatomic 1ΣGD∞h
287 LiB Lithium boride 3ΠC∞v
288 NaAl Sodium aluminum 1ΣC∞v
289 BeB Beryllium monoboride 2ΠC∞v
290 B2 Boron diatomic 3ΣgD∞h
291 B2 Boron diatomic 1ΣgD∞h
292 B2 Boron diatomic 5ΣuD∞h
293 B2+ Boron diatomic cation 2ΠD∞h
294 BAl Boron Aluminum 3ΣC∞v
295 Al2 Aluminum diatomic 3ΣgD∞h
296 Al2 Aluminum diatomic 1ΣgD∞h
297 Al2- aluminum diatomic anion 4ΣgD∞h
298 Al2+ aluminum diatomic cation 2ΣgD∞h
299 BGa Boron Gallium 3ΣC∞v
300 AlGa Aluminum Gallium 3ΣC∞v
301 AlGa Aluminum Gallium 1ΣC∞v
302 Ga2 Gallium diatomic 3Piu 
303 LiBH4 Lithium borohydride 1A1C3v
304 B2H4 Diborane(4) D2d 1A1D2d
305 HBHHBH Diborane(4) C2V 1A1C2v
306 B2H6 Diborane 1AgD2h
307 Al2H6 dialane 1AGD2h
308 Ga2H6 digallane 1AGD2h
309 LiC Lithium Carbide 4ΣC∞v
310 BeC Beryllium Carbide 3Σ-C∞v
311 BeC Beryllium Carbide   
312 BC boron monocarbide 4Σ-C∞v
313 BC- boron monocarbide anion 3ΠuC∞v
314 BC- boron monocarbide anion 1Σg+C∞v
315 BC+ boron monocarbide cation 3ΣC∞v
316 BC+ boron monocarbide cation 1ΣC∞v
317 AlC Aluminum carbide 4ΣC∞v
318 BSi Boron silicide 4ΣC∞v
319 BSi Boron silicide 2ΣC∞v
320 C2 Carbon diatomic 1Σg+D∞h
321 C2 Carbon diatomic 3ΠuD∞h
322 C2- carbon diatomic anion 2ΣgD∞h
323 C2+ carbon diatomic cation 4ΣgD∞h
324 SiC silicon monocarbide 3ΣC∞v
325 SiC silicon monocarbide 1ΣC∞v
326 SiC- silicon monocarbide anion 2ΣgC∞v
327 SiC+ silicon monocarbide cation 2ΠC∞v
328 Si2 Silicon diatomic 3ΣgD∞h
329 Si2 Silicon diatomic 1ΣgD∞h
330 Si2- silcon diatomic anion 2ΣgD∞h
331 Si2+ silcon diatomic cation 2ΠD∞h
332 GeC Germanium monocarbide 1ΣC∞v
333 GeC Germanium monocarbide   
334 Ge2 Germanium diatomic 3ΣgD∞h
335 C2H Ethynyl radical 2ΣC∞v
336 C2H- Ethynyl anion 1ΣC∞v
337 C2H+ Ethynyl cation 3ΠC∞v
338 C2H+ Ethynyl cation 1ΣC∞v
339 ZnCH2 Zinc methylene 3B1C2v
340 ZnCH2 Zinc methylene 1A1C2v
341 ZnCH2 Zinc methylene 1A'Cs
342 CCH2 vinylidene 1A1C2v
343 CCH2 vinylidene 3B2C2v
344 CH3Li methyl lithium 1A1C3v
345 CH2BH methyleneborane 1A1C2v
346 C2H3 vinyl 2A'Cs
347 C2H3- vinyl anion 1A'Cs
348 C2H3+ vinyl cation 1A1C2V bridging H
349 C2H3+ vinyl cation 1A1C2V HCCH2
350 CH3CH methylmethylene 3A"Cs
351 CH2SiH2 silaethylene 1A1C2v
352 CH3BH2 methylborane 1A'Cs
353 C2H5 Ethyl radical 2A'Cs
354 C2H5- Ethyl anion 1A'Cs
355 C2H5+ Ethyl cation 1A1C2v
356 C2H5+ Ethyl cation 1A'Cs
357 CH3SiH3 methyl silane 1A1C3
358 Si2H6 disilane 1EuD3d
359 GeH3CH3 methyl germane 1A1C3v
360 C2H7+ Ethane, protonated 1AC2
361 LiN Lithium Nitride 3ΣC∞v
362 LiN Lithium Nitride 1ΣC∞v
363 LiN+ Lithium Nitride cation 4ΣC∞v
364 BeN Beryllium mononitride 4ΣC∞v
365 BeN Beryllium mononitride 2ΠC∞v
366 BeN- Beryllium mononitride anion 1ΣC∞v
367 BeN+ Beryllium mononitride cation 3ΣC∞v
368 BeN+ Beryllium mononitride cation 1ΣC∞v
369 AlN- aluminum mononitride anion 2ΣC∞v
370 AlN+ aluminum mononitride cation 2ΠC∞v
371 BP Boron monophosphide 3ΠC∞v
372 BP Boron monophosphide 1ΣC∞v
373 AlP Aluminum monophosphide 3ΣC∞v
374 AlP Aluminum monophosphide 3ΠC∞v
375 AlP Aluminum monophosphide 1ΣC∞v
376 GaN Gallium mononitride 3ΠC∞v
377 GaN Gallium mononitride 1ΣC∞v
378 GaP Gallium monophosphide 3ΣC∞v
379 GaP Gallium monophosphide 1ΣC∞v
380 GaAs Gallium arsenide 3Π 
381 GaAs Gallium arsenide 1Σ 
382 BN boron nitride 3ΠC∞v
383 BN boron nitride 1ΣC∞v
384 AlN Aluminum nitride 3ΠiC∞v
385 AlN Aluminum nitride 1ΣC∞v
386 CN Cyano radical 2ΣC∞v
387 CN- cyanide anion 1ΣC∞v
388 CN+ Cyano cation 1ΣC∞v
389 CP Carbon monophosphide 2ΣC∞v
390 CP- carbon monophosphide anion 1ΣC∞v
391 CP+ carbon monophosphide cation 3ΣC∞v
392 CP+ carbon monophosphide cation 1ΣC∞v
393 SiN Silicon nitride 2ΣC∞v
394 SiN- silicon mononitride anion 1ΣC∞v
395 SiN+ silicon mononitride cation 3ΠC∞v
396 SiP Silicon monophosphide 2ΠC∞v
397 SiP- Silicon monophosphide anion 1ΣC∞v
398 SiP+ Silicon monophosphide cation 3ΣC∞v
399 SiP+ Silicon monophosphide cation 1ΣC∞v
400 N2 Nitrogen diatomic 1ΣgD∞h
401 N2- nitrogen diatomic anion 2ΠgD∞h
402 N2+ diatomic nitrogen cation 2ΣgD∞h
403 PN Phosphorus mononitride 1ΣC∞v
404 PN- phosphorus nitride anion 2ΠC∞v
405 PN+ phosphorus nitride cation 2ΠC∞v
406 P2 Phosphorus diatomic 1ΣgD∞h
407 P2- phosphorus diatomic anion 2ΠgD∞h
408 P2+ phosphorus diatomic cation 2ΠUD∞h
409 AsN Arsenic mononitride 1ΣC∞v
410 AsP Arsenic monophosphide 1ΣC∞v
411 As2 Arsenic diatomic 1ΣgD∞h
412 HNB hydrogen nitrogen boron 2ΣC∞v
413 HNC hydrogen isocyanide 1ΣC∞v
414 HCN Hydrogen cyanide 1ΣC∞v
415 HCN+ hydrogen cyanide cation 2ΠC∞v
416 HCP Phosphaethyne 1ΣC∞v
417 NNH Dinitrogen monohydride 2A'Cs
418 NNH+ Dinitrogen monohydride cation 1ΣC∞v
419 HPO Hydrogen phosphorus oxide 1A'Cs
420 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
421 HBNH Boranimine 1ΣC∞v
422 CNH2 Aminomethylidyne radical 2B2C2v
423 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
424 H2CN Dihydrogen cyanide radical 2B2C2v
425 H2CN+ hydrocyanonium cation 1A1C2v
426 HCNH methyleneazane 2A'CS cis
427 HCNH methyleneazane 2A'CS trans
428 HCNH+ N-protonated HCN 1ΣC∞v
429 N2H2 (E)-diazene 1AgC2h
430 N2H2 (Z)-Diazene 1A1C2v
431 N2H2+ trans-diazene cation 2AGC2h
432 CH2NH Methanimine 1A'Cs
433 CH2PH Phosphaethene 1A'Cs
434 CH2NH2+ methyleneamine cation 1A1C2v
435 P2H4 Diphosphine 1AC2
436 CH3PH2 Methyl phosphine 1A'Cs
437 N2H5+ protonated hydrazine 1A'Cs
438 BH3NH3 borane ammonia 1A1C3v
439 CH3NH3 methyl ammonium radical 2A1C3v
440 CH3NH3+ protonated methylamine 1A1C3v
441 CH3PH3+ methyl phosphine, protonated 1A1C3v
442 LiO lithium oxide 2ΣC∞v
443 LiO- lithium oxide anion 1ΣC∞v
444 LiO- lithium oxide anion 3ΣC∞v
445 LiO+ lithium oxide cation 3ΣC∞v
446 LiO+ lithium oxide cation 1ΣC∞v
447 LiS Lithium monosulfide 2ΠC∞v
448 LiS+ Lithium sulfide cation 3ΣC∞v
449 NaO sodium monoxide 2ΣC∞v
450 KO Potassium monoxide 2ΣC∞v
451 KO+ Potassium monoxide cation 3ΣC∞v
452 NaS Sodium sulfide 2ΠC∞v
453 CuO Copper Monoxide 2ΠC∞v
454 BeO beryllium oxide 1ΣC∞v
455 BeO- Beryllium monoxide anion 2ΣC∞v
456 BeO+ Beryllium monoxide cation 2ΠC∞v
457 BeS beryllium sulfide 1ΣC∞v
458 MgO magnesium oxide 1Σ+C∞v
459 MgO- magnesium oxide anion 2ΣC∞v
460 MgO+ magnesium oxide cation 2ΠC∞v
461 CaO Calcium monoxide 1ΣC∞v
462 MgS magnesium sulfide 1ΣC∞v
463 MgS- magnesium sulfide anion 2ΣC∞v
464 MgS+ magnesium sulfide cation 2ΠC∞v
465 CaS Calcium sulfide 1ΣC∞v
466 ZnS Zinc sulfide 1Σ+C∞v
467 BeS- Beryllium monosulfide anion 2ΣC∞v
468 BeS+ Beryllium monosulfide cation 2ΠC∞v
469 BO boron monoxide 2ΣC∞v
470 BO- boron monoxide anion 1ΣC∞v
471 AlO Aluminum monoxide 2ΣC∞v
472 AlO- Aluminum monoxide anion 1ΣC∞v
473 AlO+ aluminum monoxide cation 1ΣC∞v
474 BS boron sulfide 2ΣC∞v
475 BS- boron monosulfide anion 1ΣC∞v
476 BS+ boron monosulfide cation 1ΣC∞v
477 AlS Aluminum sulfide 2ΣC∞v
478 AlS- aluminum monosulfide anion 1ΣC∞v
479 AlS+ aluminum monosulfide cation 1ΣC∞v
480 ScO Scandium monoxide 2ΣC∞v
481 GaO Gallium monoxide 2ΣC∞v
482 CO Carbon monoxide 1ΣC∞v
483 CO Carbon monoxide 3ΠC∞v
484 CO- carbon monoxide anion 2ΠC∞v
485 CO+ carbon monoxide cation 2ΣC∞v
486 CS carbon monosulfide 1ΣC∞v
487 CS- carbon monosulfide anion 2ΠC∞v
488 CS+ carbon monosulfide cation 2ΣC∞v
489 SiO Silicon monoxide 1ΣC∞v
490 SiO- silicon monoxide anion 2ΠC∞v
491 SiO+ silicon monoxide cation 2ΣC∞v
492 SiS silicon monosulfide 1ΣC∞v
493 SiS- silicon monosulfide anion 2ΠC∞v
494 SiS+ silicon monosulfide cation 2ΣC∞v
495 TiO Titanium monoxide 3ΔC∞v
496 CSe Carbon monoselenide 1ΣC∞v
497 CSe- Carbon monoselenide anion 2ΠC∞v
498 CSe+ Carbon monoselenide cation 2ΣC∞v
499 GeO Germanium monoxide 1ΣC∞v
500 GeO+ Germanium monoxide cation 2ΣC∞v
501 GeS Germanium monosulfide 1ΣC∞v
502 NO Nitric oxide 2ΠC∞v
503 NO- nitric oxide anion 3ΣC∞v
504 NO- nitric oxide anion 1ΔC∞v
505 NO+ nitric oxide cation 1ΣC∞v
506 NS Mononitrogen monosulfide 2ΠC∞v
507 NS- nitrogen sulfide anion 3ΣC∞v
508 NS- nitrogen sulfide anion 1ΣC∞v
509 NS+ nitrogen sulfide cation 1ΣC∞v
510 PO Phosphorus monoxide 2ΠC∞v
511 PO- phosphorus monoxide anion 3ΣC∞v
512 PO+ phosphorus monoxide cation 1ΣC∞v
513 PS phosphorus sulfide 2ΣC∞v
514 PS- phosphorus monosulfide anion 3ΣC∞v
515 PS- phosphorus monosulfide anion 1ΣC∞v
516 PS+ phosphorus monosulfide cation 1ΣC∞v
517 VO Vanadium monoxide 4Σ- 
518 AsO Arsenic monoxide 2ΠC∞v
519 NSe Nitrogen monoselenide 2ΠC∞v
520 AsS Arsenic monosulfide 2ΠC∞v
521 PSe Phosphorus monoselenide 2ΠC∞v
522 AsSe Arsenic monoselenide 2ΠC∞v
523 O2 Oxygen diatomic 3ΣgD∞h
524 O2 Oxygen diatomic 1ΔgD∞h
525 O2- oxygen diatomic anion 2ΠD∞h
526 O2+ diatomic oxygen cation 2ΠgD∞h
527 SO Sulfur monoxide 3ΣC∞v
528 SO Sulfur monoxide 1ΣC∞v
529 SO- sulfur monoxide anion 2ΠC∞v
530 SO+ sulfur monoxide cation 2ΠC∞v
531 S2 Sulfur diatomic 3ΣgD∞h
532 S2 Sulfur diatomic 1ΣD∞h
533 S2- sulfur diatomic anion 2ΠD∞h
534 S2+ sulfur diatomic cation 2ΠD∞h
535 SeO Selenium monoxide 3ΣC∞v
536 SeO Selenium monoxide 1?C∞v
537 SeO- selenium monoxide anion 2ΠC∞v
538 SeO+ selenium monoxide cation 2ΠC∞v
539 SeS Selenium monosulfide 3ΣC∞v
540 SeS- selenium monosulfide anion 2ΠC∞v
541 SeS+ selenium monosulfide cation 2ΠC∞v
542 Se2 Selenium diatomic 3ΣgD∞h
543 Se2 Selenium diatomic 1Σg+D∞h
544 Se2- selenium diatomic anion 2ΠD∞h
545 Se2+ selenium diatomic cation 2ΠgD∞h
546 LiOH lithium hydroxide 1ΣC∞v
547 NaOH sodium hydroxide 1ΣC∞v
548 KOH Potassium hydroxide 1ΣC∞v
549 BeOH beryllium monohydroxide 2A'Cs
550 BeOH beryllium monohydroxide 2ΣC∞v
551 MgOH magnesium hydroxide 2A'Cs
552 HBO Boron hydride oxide 1ΣC∞v
553 HBS hydrogen boron sulfide 1ΣC∞v
554 COH+ Carbon Monoxide, protonated 1ΣC∞v
555 HCO Formyl radical 2A'Cs
556 HCO- formyl anion 1A'Cs
557 HCO+ Formyl cation 1ΣC∞v
558 HCS Thioformyl radical 2A'Cs
559 HCS- Thioformyl anion 1A'Cs
560 HCS+ Thioformyl cation 1ΣC∞v
561 HNO Nitrosyl hydride 1A'Cs
562 HNO+ Nitrosyl hydride cation 2A'Cs
563 NOH Hydroxyimidogen 3A"Cs
564 NOH+ O-protonated nitric oxide 2A'Cs
565 HNS Sulfur imide 1A'Cs
566 HNS- Sulfur imide anion 2ACs
567 HO2 Hydroperoxy radical 2A"Cs
568 HO2- Hydroperoxy anion 1A'Cs
569 HO2+ Hydroperoxy cation 3A"Cs
570 HO2+ Hydroperoxy cation 1A'Cs
571 HS2 Thiosulfeno radical 2A"Cs
572 H2CO- formaldehyde anion 2A'Cs
573 H2CO- formaldehyde anion   
574 HOCH hydroxycarbene 1A'CS trans
575 HOCH hydroxycarbene 1A'CS cis
576 H2CS Thioformaldehyde 1A1C2v
577 H2CS- thioformaldehyde anion   
578 H2CS- thioformaldehyde anion   
579 H2CS+ thioformaldehyde cation 2B2C2v
580 H2NO nitroxide 2B1C2v
581 H2NO nitroxide 2A'Cs
582 H2O2 Hydrogen peroxide 1AC2
583 H2O2 Hydrogen peroxide 1AgC2h
584 H2O2+ Hydrogen peroxide cation 2BgC2h
585 H2O2+ Hydrogen peroxide cation 2A1C2v
586 H2S2 Disulfane 1AC2
587 H2S2+ hydrogen disulfide cation 2BgC2h
588 CH2OH Hydroxymethyl radical 2AC1
589 CH2OH+ hydroxymethyl cation 1A'Cs
590 CH3O Methoxy radical 2A'C1
591 CH3O- methoxy anion 1A1C3v
592 CH3O+ Methoxy cation 3A1C3v
593 CH3S thiomethoxy 2A'C3v
594 H2CSH+ Thioformaldehyde, protonated 1A'Cs
595 NH2OH hydroxylamine 1A'Cs
596 NH3O Ammonia Oxide 1A1C3v
597 H2POH Phosphinous acid 1A1'CS trans
598 H2POH Phosphinous acid 1A1'CS cis
599 H3PO Phosphine oxide 1A1C3v
600 H3O2+ hydrogen peroxide, protonated 1A'Cs
601 CH3OH+ Methyl alcohol cation 2A"Cs
602 H2OH2O water dimer 1A'Cs
603 CH3OH2+ Methanol, protonated 1A'Cs
604 CH3SH2+ protonated methylsulfide 1A'Cs
605 H5O2+ Dihydroxonium ion 1AC2
606 LiF lithium fluoride 1ΣC∞v
607 LiCl lithium chloride 1ΣC∞v
608 LiCl- lithium chloride anion 2ΣC∞v
609 LiCl+ lithium chloride cation 2ΠC∞v
610 NaF sodium fluoride 1ΣC∞v
611 NaF- sodium fluoride anion 2ΣC∞v
612 NaF+ sodium fluoride cation 2ΣC∞v
613 KF Potassium Fluoride 1ΣC∞v
614 NaCl Sodium Chloride 1ΣC∞v
615 NaCl- sodium chloride anion 2ΣC∞v
616 NaCl+ sodium chloride cation 2ΠC∞v
617 KCl Potassium Chloride 1ΣC∞v
618 CuF Copper monofluoride 1ΣC∞v
619 LiBr Lithium Bromide 1ΣC∞v
620 LiBr- lithium bromide anion 2ΣC∞v
621 LiBr+ lithium bromide cation 2ΠC∞v
622 CuCl Copper monochloride 1ΣC∞v
623 NaBr Sodium Bromide 1ΣC∞v
624 NaBr- sodium bromide anion 2ΣC∞v
625 NaBr+ sodium bromide cation 2ΠC∞v
626 KBr Potassium Bromide 1ΣC∞v
627 LiF- lithium fluoride anion 2ΣC∞v
628 LiF+ lithium fluoride cation 2ΠC∞v
629 BeF Beryllium monofluoride 2ΣC∞v
630 BeF- Beryllium monofluoride anion 1ΣC∞v
631 BeF+ Beryllium monofluoride cation 1ΣC∞v
632 BeCl beryllium monochloride 2ΣC∞v
633 MgF Magnesium monofluoride 2ΣC∞v
634 MgF- magnesium fluoride anion 1ΣC∞v
635 MgF+ magnesium fluoride cation 1ΣC∞v
636 CaF Calcium monofluoride 2ΣC∞v
637 MgCl magnesium monochloride 2ΣC∞v
638 MgCl- magnesium monochloride anion 1ΣC∞v
639 MgCl+ magnesium monochloride cation 1ΣC∞v
640 CaCl calcium monochloride 2ΣC∞v
641 TiCl Titanium Monochloride 4ΣC∞v
642 ZnF Zinc monofluoride 2ΣC∞v
643 ZnCl Zinc monochloride 2ΣC∞v
644 BeCl- beryllium monochloride anion 1ΣC∞v
645 BeCl+ beryllium monochloride cation 1ΣC∞v
646 BF Boron monofluoride 1ΣC∞v
647 AlF Aluminum monofluoride 1Σ+C∞v
648 AlF- Aluminum monofluoride anion 2ΠC∞v
649 AlF+ Aluminum monofluoride cation 2ΣC∞v
650 BCl boron monochloride 1ΣC∞v
651 BCl- boron monochloride anion 2ΠC∞v
652 BCl+ boron monochloride cation 2ΣC∞v
653 AlCl Aluminum monochloride 1ΣC∞v
654 AlCl- aluminum monochloride anion 2ΠC∞v
655 AlCl+ aluminum monochloride cation 2ΣC∞v
656 ScF Scandium monofluoride 1ΣC∞v
657 BBr Boron monobromide 1ΣC∞v
658 GaF Gallium monofluoride 1ΣC∞v
659 GaF+ Gallium monofluoride cation 2ΣC∞v
660 GaCl Gallium monochloride 1ΣGC∞v
661 GaCl+ Gallium monochloride cation 2ΣC∞v
662 CF Fluoromethylidyne 2ΠC∞v
663 CF- carbon monofluoride anion 3ΣC∞v
664 CF- carbon monofluoride anion 1ΣC∞v
665 CCl carbon monochloride 2ΠC∞v
666 CCl- carbon monochloride anion 3ΣC∞v
667 CCl+ carbon monochloride cation 1ΣC∞v
668 SiF silicon monofluoride 2ΠC∞v
669 SiF- silicon monofluoride anion 3ΣC∞v
670 SiF+ silicon monofluoride cation 1ΣC∞v
671 SiCl Clorosilylidyne 2ΠC∞v
672 SiCl- silicon monochloride anion 3ΣC∞v
673 SiCl+ silicon monochloride cation 1ΣC∞v
674 CBr Carbon monobromide 2ΠC∞v
675 GeF+ Germanium monofluoride cation 1ΣC∞v
676 GeCl Germanium monochloride 2ΠC∞v
677 SiBr Silicon monobromide 2ΠC∞v
678 NF nitrogen fluoride 3ΣC∞v
679 NF nitrogen fluoride 1ΣC∞v
680 NCl nitrogen monochloride 3ΣC∞v
681 NCl nitrogen monochloride 1ΣC∞v
682 NCl- nitrogen monochloride anion 2ΠC∞v
683 NCl+ nitrogen monochloride cation 2ΠC∞v
684 PF phosphorus monofluoride 3ΣC∞v
685 PF phosphorus monofluoride 1ΔC∞v
686 PF- phosphorus monofluoride anion 2ΠC∞v
687 PF+ phosphorus monofluoride cation 2ΠC∞v
688 PCl phosphorus chloride 3ΣC∞v
689 PCl phosphorus chloride 1ΣC∞v
690 PCl- phosphorus monochloride anion 2ΠC∞v
691 PCl+ phosphorus monochloride cation 2ΠC∞v
692 AsF Arsenic monofluoride 3ΣC∞v
693 AsF Arsenic monofluoride 1ΔC∞v
694 NBr nitrogen monobromide 3Σ-C∞v
695 AsCl Arsenic monochloride 3ΣC∞v
696 FO Oxygen monofluoride 2ΠC∞v
697 ClO Monochlorine monoxide 2ΠC∞v
698 ClO- chlorine monoxide anion 1ΣC∞v
699 ClO+ chlorine monoxide cation 3ΣC∞v
700 ClO+ chlorine monoxide cation 1ΣC∞v
701 SF Monosulfur monofluoride 2ΠC∞v
702 SF- sulfur monofluoride anion 1ΣC∞v
703 SF+ sulfur monofluoride cation 3ΣC∞v
704 SF+ sulfur monofluoride cation 1ΣC∞v
705 SCl sulfur monochloride 2ΠC∞v
706 SCl- sulfur monochloride anion 1ΣC∞v
707 SCl+ sulfur monochloride cation 3ΣgC∞v
708 SCl+ sulfur monochloride cation 1ΣC∞v
709 BrO Bromine monoxide 2ΠC∞v
710 BrO- Bromine monoxide anion 1ΣC∞v
711 SeF Selenium monofluoride 2ΠC∞v
712 SeCl Selenium monochloride 2ΠC∞v
713 BrCl Bromine monochloride 1ΣC∞v
714 F2 Fluorine diatomic 1ΣgD∞h
715 F2- flourine diatomic anion 2ΣuD∞h
716 F2+ flourine diatomic cation 2ΠgD∞h
717 ClF Chlorine monofluoride 1Σ+C∞v
718 ClF+ clorine monofluoride cation 2ΠC∞v
719 Cl2 Chlorine diatomic 1ΣgD∞h
720 Cl2- chlorine diatomic anion 2ΣuD∞h
721 Cl2+ chlorine diatomic cation 2ΠgD∞h
722 BrF Bromine monofluoride 1ΣC∞v
723 BrF- bromine fluoride anion 2ΣC∞v
724 BrF+ bromine fluoride cation 2ΠC∞v
725 BrCl- bromine chloride anion 2ΣC∞v
726 BrCl+ bromine chloride cation 2ΠC∞v
727 Br2 Bromine diatomic 1ΣgD∞h
728 Br2- bromine diatomic anion 2ΣuD∞h
729 Br2+ bromine diatomic cation 2ΠgD∞h
730 I2+ Iodine diatomic cation 2ΠgD∞v
731 HCF Fluoromethylene 1A'Cs
732 HCCl Chloromethylene 1A'Cs
733 HCCl Chloromethylene 3A"Cs
734 CHBr bromomethylene 1A'Cs
735 CHBr bromomethylene 3A"Cs
736 HOF Hypofluorous acid 1A'Cs
737 DOCl Hypochlorous acid-d 1A'Cs
738 HOCl hypochlorous acid 1A'Cs
739 HOBr Hypobromous acid 1A'Cs
740 HOBr+ Hypobromous acid cation 2A"Cs
741 F2H+ Fluorine, protonated 1A'Cs
742 FHF- Hydrogen difluoride anion 1ΣgD∞h
743 Cl2H+ Chlorine, protonated 1A'Cs
744 CH2Br bromomethyl radical 2A'Cs
745 CH2F fluoromethyl radical 2ACs
746 CH2Cl chloromethyl radical 2A'Cs
747 CH2Cl chloromethyl radical 2B1C2v
748 NH2F monofluoroamine 1A'Cs
749 CD3F methylfluoride-d3 1A1C3v
750 CH3F Methyl fluoride 1A1C3v
751 CD3Cl methyl chloride d3 1A1C3v
752 SiH3F monofluorosilane 1A1C3v
753 SiH3Cl chlorosilane 1A1C1
754 SiH3Br bromosilane 1A1C3v
755 Ne2 Neon diatomic 1ΣgD∞h
756 Ne2+ Neon diatomic cation 2ΣuD∞h
757 Ar2 Argon diatomic 1SgD∞h
758 Ar2+ Argon diatomic cation 2ΣuD∞h
759 Li3 Lithium trimer 2B2C2v
760 Li3+ Lithium trimer cation 1A1'D3h
761 C3 carbon trimer 1ΣgD∞h
762 C3 carbon trimer 1A1C2v
763 C3+ carbon trimer cation 2ΣuD∞h
764 C3H3 cyclopropenyl radical 2A'Cs
765 C3H3 Propargyl radical 2B1Cs
766 C3H3- Propargyl anion 1A'Cs
767 C3H3+ cyclopropenyl cation 1A1D3h
768 C3H3+ Propargyl cation 1A1C2v
769 CH2CCH2 allene 1A1D2d
770 C3H5 Allyl radical 2A2C2v
771 C3H5 Allyl radical 2A"Cs
772 C3H5+ Allyl cation 1A1C2v
773 CH3CHCH 1-propenyl radical 2A'Cs
774 C3H7 n-Propyl radical 2A"C1
775 C3H7+ cyclopropane, protonated   
776 CH3CHCH3 Isopropyl radical 2AC2
777 CH3CHCH3+ Isopropyl cation 1AC2
778 C3H8 Propane 1A1C2v
779 SiH2(CH3)2 dimethylsilane 1A1C2v
780 LiCN lithium cyanide 1ΣC*V LiCN
781 LiCN lithium cyanide 1A'Cs
782 LiCN lithium cyanide 1ΣC*V LiNC
783 KCN Potassium cyanide 1A'Cs
784 ZnCN Zinc monocyanide 2ΣC∞v
785 ZnNC Zinc isocyanide 2ΣC∞v
786 CN2 3H-Diazirin-3-ylidene 1A1C2v
787 NCN Cyanoimidogen 3ΣgD∞h
788 NCN Cyanoimidogen 1ΣgD∞h
789 N3 azide radical 2ΠgD∞h
790 N3+ azide cation 3ΣgD∞h
791 N3+ azide cation 3ΣC∞v
792 HCCN cyanomethylene 3A"Cs
793 HCCN cyanomethylene 3ΣC∞v
794 HCCN cyanomethylene   
795 HN3 hydrogen azide 1A'Cs
796 HNCNH diiminomethane 1AC2
797 NH2CN cyanamide 1A1C2v
798 CH3NC methyl isocyanide 1A1C3v
799 H2CCNH Ethenimine   
800 H2CNCH methyleneaminomethylene   
801 HCCNH2 Ethynamine   
802 HNCNH2+ diiminomethane, protonated 1A'Cs
803 NCNH3+ Cyanamide, protonated 1A1C3v
804 CH2CHNH vinylazine 2A"CS cis
805 CH2CHNH vinylazine 2A"CS trans
806 CH3CHN methylmethaniminyl radical 2A'Cs
807 CH2CHNH2 aminoethene 1AC1
808 CH2NCH3 N-methylmethanimine 1A'Cs
809 CH3CHNH ethanimine 1A'CS NH up
810 CH3CHNH ethanimine 1A'CS NH down
811 C2H5NH+ Protonated Aziridine 1A1C2v
812 C2H6N+ aziridine, protonated 1A1C2v
813 NH2CH2NH2 diaminomethane 1A1C2v
814 CH3CH2NH2 Ethylamine   
815 CH3PHCH3 dimethylphosphine 1A'Cs
816 (CH3)2NH2+ dimethylammonium cation 1A1C2v
817 CH3CH2NH3+ ethylamine, protonated 1A'Cs
818 Li2O dilithium oxide 1ΣgD∞h
819 Li2O+ dilithium oxide cation 2ΠD∞h
820 Li2S dilithium sulfide 1ΣGD∞h
821 Li2S dilithium sulfide 1A1C2v
822 Na2O disodium monoxide 1ΣgLinear
823 Na2O disodium monoxide 1A1C2v
824 CCO Dicarbon monoxide 3ΣC∞v
825 CCO Dicarbon monoxide 1ΠC∞v
826 CNO- fulminate 1ΣC∞v
827 NCO isocyanato radical 2ΠC∞v
828 NCO- cyanate 1ΣC∞v
829 SCN thiocyanato radical 2ΠC∞v
830 SCN- thiocyanide anion 1ΣC∞v
831 BO2 Boron dioxide 2A'D∞h
832 BO2- Boron dioxide anion 1ΣgD∞h
833 BO2+ Boron dioxide cation 3ΣgD∞h
834 N2O Nitrous oxide 1ΣC∞v
835 N2O- Nitrous oxide anion 2A'Cs
836 N2O+ Nitrous oxide cation 2ΠC∞v
837 NNS Nitrogen sulfide 1ΣC∞v
838 PPO Phosphorus oxide phosphide 1ΣC∞v
839 OCS Carbonyl sulfide 1ΣC∞v
840 OCS+ Carbonyl sulfide cation 2ΠC∞v
841 SiO2 silicon dioxide 1ΣgD∞h
842 TiO2 Titanium dioxide 1A1C2v
843 SiS2 Silicon disulfide 1ΣGD∞h
844 GeO2 Germanium dioxide 1ΣgD∞h
845 OCSe Carbonyl selenide 1ΣC∞v
846 GeS2 Germanium disulfide 1ΣGD∞h
847 CSe2 Carbon diselenide 1A1D∞h
848 NO2 Nitrogen dioxide 2A1C2v
849 NO2- Nitrogen dioxide anion 1A1C2v
850 NO2+ Nitrogen dioxide cation 1ΣGD∞h
851 PO2 Phosphorus dioxide 2A1C2v
852 PO2- Phosphorus dioxide anion 1A1C2v
853 PO2+ Phosphorus dioxide cation 1ΣGD∞h
854 AsO2 Aresenic dioxide 2A1C2v
855 O3 Ozone 1A1Cs
856 O3- Ozone anion 2B1C2v
857 O3+ Ozone cation 2A1C2v
858 SO2 Sulfur dioxide 1A1C2v
859 SO2- Sulfur dioxide anion 2B1C2v
860 SO2+ Sulfur dioxide cation 2A1C2v
861 SSO Disulfur monoxide 1A'Cs
862 S3 Sulfur trimer 1A1C2v
863 S3- Sulfur trimer anion 2B1C2v
864 S3+ Sulfur trimer cation 2B2C2v
865 SeO2 Selenium dioxide 1A1C2v
866 SeO2+ Selenium dioxide cation 2A1C2v
867 HCCO ketenyl radical 2A"Cs
868 HCNO fulminic acid 1ΣC∞v
869 HCNO fulminic acid 1A'Cs
870 HOCN cyanic acid 1A'Cs
871 HCO2- formate anion 1A1C2v
872 HNNO+ Nitrous oxide, N-protonated 1A'Cs
873 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
874 HCOO formate neutral radical 2A'Cs
875 HOCO Hydrocarboxyl radical 1A'cis
876 HOCO+ Hydrocarboxyl cation 1A'Cs
877 HNO2 Nitrous acid 1A'Cs
878 HNO2+ nitrous acid cation 2A'Cs
879 O3H+ protonated ozone 1A'Cs
880 SO2H+ protonated sulfur dioxide 1A'Cs
881 CH2CO Ketene 1A1C2v
882 CH2CO+ Ketene cation 2B1C2v
883 HCCOH ethynol 1A'Cs
884 Be(OH)2 Beryllium hydroxide   
885 Be(OH)2 Beryllium hydroxide   
886 Be(OH)2 Beryllium hydroxide   
887 Mg(OH)2 Magnesium dihydroxide 1AC2
888 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
889 NH2NO Nitrosamide 1AC1
890 H2COO Dioxymethyl radical 2A'Cs
891 H2COO+ dioxymethyl cation 2A'Cs
892 HCOOH Formic acid 1A'Cs
893 HCOOH Formic acid   
894 H2O3 Hydrogen trioxide 1AC2
895 HSSSH trisulfane 1AC2
896 HSSSH trisulfane 1A'Cs
897 CH2BOH hydroxy(methylene)borane 1A'Cs
898 BH3CO Borane carbonyl 1A1C3v
899 CH3BO Borane, methyloxo- 1A1C3v
900 CH2CHO Vinyloxy radical 2A"Cs
901 CH2COH+ ketene, protonated   
902 CH3CO Acetyl radical 2A'Cs
903 CH3CO+ acetyl cation 1A1C3v
904 CH3NO nitrosomethane 1A'Cs
905 CNOH3 1,2-oxaziridine 1AC1
906 HOCHNH hydroxymethylimine 1A'CS H all up
907 HOCHNH hydroxymethylimine 1A'CS OH down
908 HOCHNH hydroxymethylimine 1A'CS CH up
909 CH2OOH CH2OOH radical 2AC1
910 CH3OO methylperoxy radical 2A"Cs
911 CH3OO- methylperoxy anion 1A'Cs
912 CH2CHOH ethenol 1A'Cs
913 C2H4S Thiirane 1A1C2v
914 CH3CHS Thioacetaldehyde 1A'C1
915 H2CONH2+ protonated formamide 1A'Cs
916 CH2(OH)2 methanediol 1AC2
917 CH3OOH Methyl peroxide 1AC1
918 C2H4OH+ ethylene oxide, protonated 1A'Cs
919 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
920 CH2CH2OH 2-hydroxy ethyl radical 2AC1
921 CH3CH2O Ethoxy radical 2A'Cs
922 CH3CHOH 1-hydroxy-ethyl radical 2AC1
923 CH3CHOH+ acetaldehyde, protonated 1A'Cs
924 CH3OCH2 methoxymethyl radical 2AC1
925 CH3CH2SH ethanethiol 1AC1
926 CH3SeCH3 dimethylselenide 1A1C2v
927 CuF2 Copper difluoride 2ΠgD∞h
928 CuF2 Copper difluoride   
929 ZnF2 Zinc difluoride 1A1C2v
930 CNF iso cyanogen fluoride 1ΣC∞v
931 FCN Cyanogen fluoride 1ΣC∞v
932 ClCN chlorocyanogen 1ΣC∞v
933 BrCN Cyanogen bromide 1ΣC∞v
934 ICN Cyanogen iodide 1ΣC∞v
935 BeF2 Beryllium fluoride 1ΣgD∞h
936 MgF2 Magnesium fluoride 1ΣgD∞h
937 BeCl2 Beryllium chloride 1ΣgD∞h
938 MgCl2 Magnesium dichloride 1ΣgC2v
939 CaCl2 Calcium Chloride 1ΣgD∞h
940 CaF2 Calcium difluoride 1ΣgC2v
941 FCO Carbonyl fluoride 2A'Cs
942 FCO+ Carbonyl fluoride cation 1ΣC∞v
943 ClCO carbonyl monochloride 2A'Cs
944 BF2 Boron difluoride radical 2A1C2v
945 FNO Nitrosyl fluoride 1A'Cs
946 ClNO Nitrosyl chloride 1A'Cs
947 FNS Thionitrosyl fluoride 1A'Cs
948 FSN Thiazyl fluoride 1A'Cs
949 BrNO Nitrosyl bromide 1A'Cs
950 INO Nitrosyl iodide 1A'Cs
951 CF2 Difluoromethylene 1A1D∞h
952 CF2 Difluoromethylene 3B1C2v
953 CF2- Difluoromethylene anion 2B1C2v
954 CF2+ Difluoromethylene cation 2A1C2v
955 CFCl chlorofluoromethylene 1A'Cs
956 SiF2 Silicon difluoride 1A1C2v
957 SiF2 Silicon difluoride 3B1C2v
958 SiF2+ Silicon difluoride cation 2A1C2v
959 CCl2 dichloromethylene 1A1C2v
960 CCl2- dichloromethylene anion 2B1C2v
961 CCl2+ dichloromethylene cation 2A1C2v
962 SiCl2 Dichlorosilylene 1A1C2v
963 GeF2 Germanium difluoride 1A1C2v
964 GeCl2 Germanium dichloride 1A1C2v
965 CBr2 dibromomethylene 1A1C2v
966 CBr2 dibromomethylene 3B1C2v
967 FOO Dioxygen monofluoride radical 2A"Cs
968 ClOO chloroperoxy radical 2A"Cs
969 ClOO+ chloroperoxy cation 1A'Cs
970 OClO Chlorine dioxide 2B1D∞h
971 OClO- Chlorine dioxide anion 1A'Cs
972 OClO+ Chlorine dioxide cation 1A1C2v
973 ClSO Sulfur chloride oxide 2A"Cs
974 ClS2 Sulfur chloride 2A"Cs
975 OBrO Bromine dioxide radical 2B1C2v
976 NF2 Difluoroamino radical 2B1C2v
977 NF2+ Difluoroamino cation 1A1C2v
978 FClO chlorosyl fluoride 1A'Cs
979 F2O Difluorine monoxide 1A1C2v
980 ClOF Chlorine hypofluorite 1A'Cs
981 SF2 sulfur difluoride 1A1C2v
982 SF2- sulfur difluoride anion 2A'Cs
983 SF2- sulfur difluoride anion 2ΠD∞h
984 SF2+ sulfur difluoride cation 2B1C2v
985 Cl2O Dichlorine monoxide 1A1C2v
986 SCl2 Sulfur dichloride 1A1C2v
987 BrOCl Bromine hypochlorite 1A'Cs
988 BrOBr Bromine oxide 1A1C2v
989 F3- trifluoride anion 1ΣgD∞h
990 Cl3- trichloride anion 1ΣgD∞h
991 HCCF Fluoroacetylene 1ΣC∞v
992 HCCF+ fluoroacetylene cation 2ΠC∞v
993 HCCCl Chloroacetylene 1ΣC∞v
994 HCCBr bromoacetylene 1ΣC∞v
995 HFCO formyl fluoride 1A'Cs
996 HFCO+ formyl fluoride cation 2A'Cs
997 COHCl Formyl chloride 1A'Cs
998 COHBr Formyl bromide 1A'Cs
999 BHF2 Difluoroborane 1A1C2v
1000 BHCl2 Borane, dichloro- 1A1C2v
1001 CHCl2 dichloromethyl radical 2B1C2v
1002 CHCl2 dichloromethyl radical 2A'Cs
1003 CHF2 difluoromethyl radical 2ACs
1004 HOClO Chlorous acid 1AC1
1005 HOClO Chlorous acid 1A'Cs
1006 CH2FCl fluorochloromethane 1A'Cs
1007 CH2BrCl Methane, bromochloro- 1A'Cs
1008 SiH2Cl2 dichlorosilane 1A1C2v
1009 C2H3Br vinyl bromide 1A'Cs
1010 CH3OCl methyl hypochlorite 1A'Cs
1011 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1012 CHClCH3 1-chloroethyl radical 2AC1
1013 KrF2 Krypton difluoride 1ΣGD∞h
1014 B4H10 Tetraborane(10) 1A1C2v
1015 C4 Carbon tetramer 3ΣgD∞h
1016 C4+ Carbon tetramer cation 2ΠgD∞h
1017 C4H2 Diacetylene 1ΣgD∞h
1018 C4H2+ diacetlyene cation 2ΠgD∞h
1019 C2H3CCH 1-Buten-3-yne 1A'C1
1020 C4H4 cyclobutadiene 1AgD2h
1021 H2CCCCH2 Butatriene 1AgD2h
1022 C4H6 1-Methylcyclopropene 1AC1
1023 C4H6 Cyclobutene 1A1C2v
1024 C4H6 Methylenecyclopropane 1A1C2v
1025 CH2CCHCH3 1,2-Butadiene 1A'C1
1026 CH3CHCHCH2 methylallyl radical 2A"Cs
1027 C4H8 methylcyclopropane 1A'Cs
1028 CH2CHCH2CH3 1-Butene 1AC1
1029 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1030 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1031 C(CH3)3 Tert-butyl radical 2A"C3v
1032 CH2CH(CH3)2 Isobutyl radical 2A'C1
1033 CH3CHCH2CH3 2-Butyl radical 1AC1
1034 CH3CH2CH2CH3 Butane 1AgAnti
1035 CH3CH2CH2CH3 Butane 1AGauche
1036 Li3N trilithium nitride 1A'D3h
1037 Li3N trilithium nitride 1A1C3v
1038 C2N2 Cyanogen 1ΣgD∞h
1039 C2N2+ Cyanogen cation 2ΠgD∞h
1040 P4 Phosphorus tetramer 1A1Td
1041 As4 Arsenic tetramer 1A1Td
1042 HCCCN Cyanoacetylene 1ΣC∞v
1043 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1044 CH3N3 methyl azide 1A'Cs
1045 NH2CCNH2 Diaminoacetylene 1AC2
1046 NH2CCNH2 Diaminoacetylene 1A1D2d
1047 NH2CH2CN Aminoacetonitrile 1A'Cs
1048 CH3NHN2+ methyl azide, protonated 1AC1
1049 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1050 CH6N3+ guanidinium 1A1'D3h
1051 CH6N3+ guanidinium 1A1D3
1052 C3H7N Cyclopropylamine 1A'C1
1053 CH7N3 triaminomethane   
1054 CH3NHNHCH3 dimethyl hydrazine 1AC2
1055 P(CH3)3 trimethylphosphine 1A1C3v
1056 (CH3)3NH+ protonated trimethyl amine   
1057 C3H7NH3+ n-propylamine, protonated 1A'Cs
1058 C3O Tricarbon monoxide 1ΣC∞v
1059 B2O2 Diboron dioxide 1ΣgD∞h
1060 ONNO NO dimer 1Agtrans C2H
1061 S2N2 Disulfur dinitride 1AGD2h
1062 CO3-- carbonate 1A1'D3h
1063 NO3 Nitrogen trioxide 2A1'all bonds equal
1064 NO3- nitrate anion 1A1'D3h
1065 NO3+ nitrogen trioxide cation 1A1C2v
1066 NO3+ nitrogen trioxide cation 1A1'D3h
1067 SO3 Sulfur trioxide 1A1'D3h
1068 SO3- Sulfur trioxide anion 2A1pyramidal
1069 SO3- Sulfur trioxide anion 2A2"planar
1070 SO3+ Sulfur trioxide cation 2A2'D3h
1071 SeO3 selenium trioxide 1A1'D3h
1072 HNO3 Nitric acid 1A'Cs
1073 HSO3 Hydroxysulfonyl radical 2AC1
1074 NH2NO2 nitramide 1A'Cs
1075 H2CO3 Carbonic acid 1A1C2v
1076 H2NO3+ Nitric Acid, Protonated 1A1C2v
1077 H2SO3 Sulfurous acid 1A'Cs
1078 CH3ONO Methyl nitrite 1A'C1
1079 NH2COOH Carbamic acid 1A'Cs
1080 NH2COOH Carbamic acid 1AC1
1081 H3BO3 Boric acid 1A'C3h
1082 H3CO3+ carbonic acid, protonated 1A'C3h
1083 C3H4O allenol 1A'Cs
1084 C3H4O Cyclopropanone 1A1C2v
1085 C3H4O Methylketene 1A'Cs
1086 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1087 NH3COOH+ protonated Carbamic acid 1A'Cs
1088 CH3COCH2 Acetonyl radical 2A"Cs
1089 CH5N2O+ urea, N-protonated 1A'Cs
1090 H2NCOHNH2+ urea, protonated 1A'Cs
1091 C2H5OO ethylperoxy radical 2A'Cs
1092 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1093 C3H5OH Cyclopropanol 1AC1
1094 C3H6O Acetone enol 1A'Cs
1095 C3H6O Oxetane 1A1C2v
1096 C3H6O Oxetane 1A'Cs
1097 C3H6S Thiirane, methyl- 1AC1
1098 CH3CSCH3 Thioacetone 1A1C2v
1099 CH3OOCH3 dimethylperoxide 1AgC2h
1100 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1101 CH3SSCH3 Disulfide, dimethyl 1AC2
1102 CH3OC2H5 Ethane, methoxy- 1A'Cs
1103 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1104 Na2Cl2 Disodium dichloride 1AgC2h
1105 C2F2 difluoroacetylene 1ΣgD∞h
1106 C2Cl2 dichloroacetylene 1ΣgC2h
1107 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1108 FNO2 Nitryl fluoride 1A1C2v
1109 FONO Nitrosyl hypofluorite 1A'CS cis
1110 ClNO2 Nitryl chloride 1A1C2v
1111 ClONO chlorine nitrite 1A'CS cis
1112 BrONO Bromine nitrite 1A'CS trans
1113 N2F2 (Z)-Difluorodiazene 1A1C2v
1114 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1115 Cl2CS Thiophosgene 1A1C2v
1116 COBr2 Carbonic dibromide 1A1C2v
1117 BF3 Borane, trifluoro- 1A'D3h
1118 BF3- Borane, trifluoro- anion 2A1D3h
1119 BF3- Borane, trifluoro- anion 2A1C3v
1120 BF3+ boron trifluoride cation 2A2'D3h
1121 BF3+ boron trifluoride cation 2B2C2v
1122 BF3+ boron trifluoride cation   
1123 AlF3 Aluminum trifluoride 1A1'D3h
1124 AlF2Cl Aluminum chloride difluoride 1A1C2v
1125 ScF3 Scandium trifluoride 1A1'D3h
1126 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1127 BCl3 Borane, trichloro- 1A1'D3h
1128 GaF3 Gallium trifluoride 1A1'D3h
1129 AlCl3 Aluminum trichloride 1A1'D3h
1130 GaCl3 Gallium trichloride 1A1'D3h
1131 BBr3 Boron tribromide 1A1'D3h
1132 ClO3- chlorate anion 1A1C3v
1133 CF3 Trifluoromethyl radical 2A1C3v
1134 CF3- Trifluoromethyl anion 1A1C3v
1135 CF3+ Trifluoromethyl cation 1A1'D3h
1136 SiF3 Silicon trifluoride radical 2A1C3v
1137 SiF3+ Silicon trifluoride cation 1A1'D3h
1138 CCl3 Trichloromethyl radical 2A1C3
1139 CCl3- Trichloromethyl anion 1A1C3v
1140 CCl3+ Trichloromethyl cation 1A1'D3h
1141 SiCl3 trichlorosilyl radical 2A1C3v
1142 SiCl3+ trichlorosilyl cation 1A1'D3h
1143 FOOF Perfluoroperoxide 1AC2
1144 ClO2F Chloryl fluoride 1A'Cs
1145 F2SO Thionyl Fluoride 1A'Cs
1146 ClOOCl Dichlorine dioxide 1AC2
1147 FSSF Difluorodisulfane 1AC2
1148 S2F2 Thio-thionyl fluoride 1A'Cs
1149 SOCl2 thionyl chloride 1A'Cs
1150 SeOCl2 selenium oxychloride 1A'Cs
1151 NF3 Nitrogen trifluoride 1A1C3v
1152 NF3- Nitrogen trifluoride anion 2A1C3v
1153 NF3- Nitrogen trifluoride anion 2ACs
1154 NF3+ Nitrogen trifluoride cation 2A1C3v
1155 PF3 Phosphorus trifluoride 1A1C3v
1156 NCl3 nitrogen trichloride 1A1C3v
1157 AsF3 Arsenic trifluoride 1A1C3v
1158 PCl3 Phosphorus trichloride 1A1C3v
1159 AsCl3 Arsenous trichloride 1A1C3v
1160 NBr3 Nitrogen Tribromide 1A1C3v
1161 PBr3 Phosphorus tribromide 1A1C3v
1162 NI3 Nitrogen triiodide   
1163 ClSSCl Disulfur dichloride 1AC2
1164 SF3 Sulfur trifluoride 2A'Cs
1165 ClF3 Chlorine trifluoride 1A1'D3h
1166 ClF3 Chlorine trifluoride 1A1C2v
1167 BrF3 Bromine trifluoride 1A1C2v
1168 HClO3 Chloric Acid 1A'Cs
1169 CDCl3 trichloromethane-d 1A1C3v
1170 CHBrF2 Methane, bromodifluoro- 1A'Cs
1171 SiHCl3 Trichlorosilane 1A1C3v
1172 CHFClBr fluorochlorobromomethane 1AC1
1173 CHBrCl2 Methane, bromodichloro- 1A'Cs
1174 NF3H+ protonated nitrogen trifluoride 1A1C3v
1175 AsF3H+ Arsenic trifluoride, protonated   
1176 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1177 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1178 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1179 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1180 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1181 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1182 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1183 CH3COF Acetyl fluoride 1A'NULL
1184 C2H4F2 1,2-difluoroethane 1AgC2H anti
1185 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1186 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1187 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1188 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1189 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1190 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1191 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1192 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1193 CH3CHFCH3 2-Fluoropropane 1A'Cs
1194 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1195 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1196 B5H9 pentaborane9   
1197 C5H5 cyclopentadienyl radical 2B1C2v
1198 C5H6 1,3-Cyclopentadiene 1A1C2v
1199 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1200 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1201 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1202 C5H6 Cyclopropylacetylene 1A'C1
1203 C5H6 Propellane 1A1D3h
1204 C5H7 cyclopentenyl radical 2A2C2v
1205 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1206 C5H8 1,2-Pentadiene 1A'C1
1207 C5H8 1,3-Pentadiene, (E)- 1A'C1
1208 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1209 C5H8 1,4-Pentadiene 1AC2
1210 C5H8 1-pentyne 1A'Cs
1211 C5H8 2,3-Pentadiene 1AC1
1212 C5H8 Cyclobutane, methylene- 1A'Cs
1213 C5H8 Ethenylcyclopropane 1A'Cs
1214 C5H10 1-Butene, 2-methyl- 1AC1
1215 C5H10 2-Butene, 2-methyl- 1A'Cs
1216 C5H10 2-Pentene, (E)- 1A'Cs
1217 C5H10 2-Pentene, (Z)- 1AC1
1218 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1219 C5H11 2-Methylbut-2-yl radical 1AC1
1220 C5H12 Propane, 2,2-dimethyl- 1A1Td
1221 N2O3 Dinitrogen trioxide 1A'Cs
1222 C3H3N2 imidazolyl radical 2B1C2v
1223 C3H3N2- imidizolyl anion 1A1C2v
1224 C4H4N pyrrolide radical 2A2C2v
1225 C4H4N- pyrrolide anion 1A1C2v
1226 C3H4N2 2H-Imidazole 1A1C2v
1227 C3H4N2 4H-Imidazole 1A'Cs
1228 C4H5N (E)-2-Butenenitrile 1A'Cs
1229 C4H5N (Z)-2-Butenenitrile 1A'Cs
1230 C4H5N Cyclopropanecarbonitrile 1A'Cs
1231 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1232 C4H6N+ pyrrole, beta-protonated 1A'Cs
1233 C4H6N+ pyrrole, protonated 1A1C2v
1234 C4H9N Cyclobutylamine 1A'Cs
1235 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1236 C3O2 Carbon suboxide 1ΣGD∞h
1237 C3O2+ Carbon suboxide cation 2ΠUD∞h
1238 MgCO3 Magnesium Carbonate 1A1C2v
1239 BeCO3 Beryllium Carbonate 1A1C2v
1240 CaCO3 Calcium Carbonate 1A1C2v
1241 ONONO Nitrosyl nitrite 1A1C2v
1242 PO4--- phosphate 1A1Td
1243 SO4-- sulfate 1A1Td
1244 HOONO2 peroxy nitric acid 1AC1
1245 HSO4- bisulfate anion 1A'Cs
1246 C3H2O2 Propiolic acid 1A'Cs
1247 H2SO4 Sulfuric acid 1AC1
1248 H2SeO4 Selenic acid 1AC2
1249 CH3NO3 Methyl nitrate 1A'Cs
1250 H3PO4 Phosphoric Acid 1AC3
1251 CH3COCCH 3-butyn-2-one 1A'Cs
1252 C3H4O2 propanedial 1AC1
1253 C3H4O2 propenalol 1A'Cs
1254 HOCHCCHOH allenediol 1AC2
1255 C2H4O3 1,2,3-trioxolane 1A'Cs
1256 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1257 CH3OCH2CN Methoxyacetonitrile 1AC1
1258 CH3SO2NH2 methanesulfonamide 1A'Cs
1259 C4H6O cis-2-butenal 1ACs
1260 C4H6O Cyclobutanone 1A1C2v
1261 C4H6O Furan, 2,3-dihydro- 1AC1
1262 C4H6O Furan, 2,5-dihydro- 1A1Cs
1263 CHOCHCHCH3 2-Butenal 1A'Cs
1264 C4H6S Thiophene, 2,3-dihydro- 1AC1
1265 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1266 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1267 CH2CHSCHCH2 Divinyl sulfide   
1268 C2H6N2O Urea, methyl- 1AC1
1269 C3H6O2 1,3-Dioxolane 1AC1
1270 C2H6O2S Dimethyl sulfone 1A1C2v
1271 CH3SSSCH3 dimethyl trisulfide 1AC2
1272 C4H8O Cyclobutanol 1A'C1
1273 C4H8S Thiophene, tetrahydro- 1AC1
1274 C3H8O2 1,3-Propanediol 1A1C1
1275 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1276 C4H10O 2-Butanol, (.+/-.)- 1AC1
1277 C4H10O Methyl propyl ether 1AC1
1278 C4H10O Propane, 2-methoxy- 1A'Cs
1279 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1280 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1281 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1282 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1283 FNO3 Fluorine nitrate 1A'Cs
1284 ClONO2 Chlorine nitrate 1A'Cs
1285 BrONO2 Bromine nitrate 1A'Cs
1286 TiCl4 Titanium tetrachloride 1A1Td
1287 ClO4- perchlorate anion 1A1Td
1288 BF4- tetrafluoroboron anion 1A1Td
1289 ClFO3 Perchloryl fluoride 1A1Cs
1290 SO2F2 Sulfuryl fluoride 1A1C2v
1291 SO2Cl2 Sulfuryl chloride 1A1C2v
1292 F3NO Nitrogen trifluoride oxide 1A1C3v
1293 F3PO Phosphoryl fluoride 1A1C3v
1294 Cl3PO Phosphoryl chloride 1A1C3v
1295 SiF4 Silicon tetrafluoride 1A1Td
1296 TiF4 Titanium tetrafluoride 1A1Td
1297 CF3Br Bromotrifluoromethane 1A1C3v
1298 GeF4 Germanium tetrafluoride 1A1Td
1299 SiCl4 Silane, tetrachloro- 1A1Td
1300 GeCl4 Germanium Tetrachloride 1A1Td
1301 CBr2Cl2 dibromodichloromethane 1A1C2v
1302 CBr3Cl tribromochloromethane 1A1C3v
1303 CBr4 Carbon tetrabromide 1A1Td
1304 SiBr4 Silicon tetrabromide 1A1Td
1305 ClOF3 Chlorine trifluoride oxide 1A'Cs
1306 SF4 Sulfur tetrafluoride 1A1C2v
1307 HClO4 perchloric acid 1ACs
1308 HSO3F Fluorosulfonic acid 1AC1
1309 CF3OH trifluoromethanol 1A'Cs
1310 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1311 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1312 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1313 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1314 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1315 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1316 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1317 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1318 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1319 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1320 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1321 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1322 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1323 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1324 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1325 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1326 NH3BF3 Amminetrifluoroboron 1A1C3v
1327 C6H2 hexatriyne 1ΣgD∞h
1328 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1329 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1330 C6H4 Benzyne 1A1C2v
1331 C6H5 phenyl 2A1C2v
1332 C6H5- phenyl anion 1A1C2v
1333 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1334 C6H6 Benzvalene 1A1C2v
1335 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1336 C6H6 Trimethylenecycopropane 1A'D3h
1337 C6H7+ benzene, protonated 1A1C2v
1338 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1339 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1340 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1341 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1342 C6H8 1,4-Cyclohexadiene 1AgC2v
1343 C6H8 3-Methylenecyclopentene 1AC1
1344 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1345 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1346 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1347 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1348 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1349 C6H10 1,4-Hexadiene, (E)- 1AC1
1350 C6H10 1,4-Hexadiene, (Z)- 1AC1
1351 C6H10 1,5-Hexadiene 1AgC2
1352 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1353 C6H10 1-Hexyne 1A'Cs
1354 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1355 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1356 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1357 C6H10 2-Hexyne 1A'C1
1358 C6H10 3-Hexyne 1A1C2v
1359 C6H10 Cyclopentene, 1-methyl- 1AC1
1360 C6H10 Cyclopentene, 3-methyl- 1AC1
1361 C6H10 Cyclopentene, 4-methyl- 1AC1
1362 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1363 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1364 C6H12 (E)-3-methylpent-2-ene 1AC1
1365 C6H12 (E)-hex-3-ene 1AGCi
1366 C6H12 (Z)-3-methylpent-2-ene 1AC1
1367 C6H12 (Z)-hex-2-ene 1AC1
1368 C6H12 (Z)-hex-3-ene 1AC2
1369 C6H12 2,3-dimethylbut-1-ene 1A'C2
1370 C6H12 Ethylcyclobutane 1AC1
1371 C6H12 hex-1-ene 1A'Cs
1372 C4N2 2-Butynedinitrile 1ΣgD∞h
1373 C4H2N2 Fumaronitrile 1AgC2h
1374 CH3N5 5-Aminotetrazole 1AC1
1375 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1376 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1377 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1378 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1379 B3N3H6 borazine 1A1'D3h
1380 C6H6 Fulvene 1A1C2v
1381 C5H6N+ Pyridinium 1A1C2v
1382 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1383 C5H7N (E)-2-Pentenenitrile 1A'Cs
1384 C5H7N (E)-3-Pentenenitrile 1AC1
1385 C5H7N (Z)-2-Pentenenitrile 1AC1
1386 C5H7N Cyclobutanecarbonitrile 1A'Cs
1387 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1388 C5H9N Butanenitrile, 2-methyl- 1AC1
1389 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1390 C5H11N Cyclopentanamine 1A'Cs
1391 C4H12N2 1,2-Butanediamine 1AC1
1392 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1393 Na2CO3 Sodium Carbonate 1A1C2v
1394 C2O4-- oxalate anion 1A1D2d
1395 MgSO4 Magnesium Sulfate 1A1C2v
1396 N2O4 Dinitrogen tetroxide 1AgD2d
1397 C2H3NO3 Oxamic acid 1A'H out
1398 C2H3NO3 Oxamic acid 1A'H in
1399 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1400 C2H4N2O2 Oxalamide 1AgC2h
1401 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1402 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1403 C2H4O4 Formic acid dimer 1AGC2h
1404 C4H5NO 3-Methylisoxazole 1AC1
1405 C4H5NO Isoxazole, 5-methyl- 1AC1
1406 C4H5NS 4-Methylthiazole 1AC1
1407 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1408 C5H6O 2H-Pyran   
1409 C5H6O 2-methylfuran 1A'Cs
1410 C5H6O 3-Methylfuran 1A'Cs
1411 C5H6O Pentadienal   
1412 C5H6S Thiophene, 2-methyl- 1A'Cs
1413 C5H6S Thiophene, 3-methyl- 1A'Cs
1414 C4H6O2 2,3-Butanedione 1AgC2h
1415 C4H6O2 2,3-Butanedione 1AC2
1416 C4H6O2 2,3-Butanedione 1AgCi
1417 C4H6OS 2,3-dihydrothiophene-2-ol 1AC1
1418 C4H6OS 2,5-dihydrothiophene-3-ol 1AC1
1419 C4H6OS 4,5-dihydrothiophene-2-ol 1AC1
1420 C4H6OS 4,5-dihydrothiophene-3-ol 1AC1
1421 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1422 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1423 C4H6OS Vinyl sulfoxide 1A'Cs
1424 CH6N4S Carbonothioic dihydrazide 1AC2
1425 C2H6N2O2 (E)-Azodioxymethane 1AGCi
1426 C2H6N2O2 Dimethylnitroamine 1AC1
1427 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1428 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1429 C4H7NO 2-Pyrrolidinone 1AC1
1430 C4H7NO Ethoxyacetonitrile 1A'Cs
1431 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1432 C3H7ONO Propyl nitrite 1A'Cs
1433 C3H7ONO Propyl nitrite 1AC1
1434 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1435 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1436 C5H8O Methyl cyclopropyl ketone 1A'Cs
1437 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1438 NH2CONHC2H5 Urea, ethyl- 1AC1
1439 C4H8O2 1,3-Dioxane 1A'Cs
1440 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1441 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1442 C4H8O2 Ethyl acetate 1A'Cs
1443 C4H8OS s-Ethyl thioacetate 1AC1
1444 C3H8O2S (Methylsulfonyl)ethane 1AC1
1445 C4H9NO Butanamide 1AC1
1446 C4H9NO Propanamide, 2-methyl- 1AC1
1447 C5H10O 2-Butanone, 3-methyl- 1AC1
1448 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
1449 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1450 C5H10S 3-Ethylthio-1-propene 1A'C1
1451 C5H10S Cyclopentanethiol 1AC1
1452 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
1453 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
1454 C4H10O2 1,1-Dimethoxyethane 1A'Cs
1455 C4H10S2 1,4-Butanedithiol 1AgC2h
1456 C4H11NO Diethylhydroxylamine 1A'Cs
1457 C5H12O 2-Butanol, 3-methyl- 1AC1
1458 C5H12O 2-Pentanol 1AC1
1459 C5H12O 3-Pentanol 1AC1
1460 C5H12O Butane, 1-methoxy- 1A'Cs
1461 C5H12O Propane, 1-ethoxy- 1A'Cs
1462 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
1463 C5H12S 1-Butanethiol, 2-methyl- 1AC1
1464 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
1465 C5H12S 2-Butanethiol, 3-methyl- 1AC1
1466 C5H12S Butane, 1-(methylthio)- 1A'Cs
1467 C5H12S Ethyl propyl sulfide 1A'Cs
1468 C5H12S Propane, 2-(ethylthio)- 1A'C1
1469 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
1470 B2F4 Diboron tetrafluoride 1AGD2h
1471 B2Cl4 Diboron tetrachloride 1A1D2
1472 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1473 PF5 Phosphorus pentafluoride 1A1'D3h
1474 AsF5 Arsenic pentafluoride 1A1'D3h
1475 PCl5 Phosphorus pentachloride 1A1'C4v
1476 SF5 Sulfur pentafluoride 2A1C4v
1477 SF5+ pentafluoro sulfur cation 1A1'D3h
1478 BrF5 bromine pentafluoride 1A1C4v
1479 ClF5 chlorinepentafluoride 1A1C4v
1480 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1481 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1482 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1483 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1484 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1485 C4H3ClO Furan, 2-chloro 1A'Cs
1486 C4H3ClO Furan,3-chloro 1A'Cs
1487 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
1488 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
1489 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
1490 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
1491 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
1492 C5H11Cl Pentane, 1-chloro- 1A'Cs
1493 C4H8O2 Butanoic acid 1AC1
1494 C6H5CH2 benzyl radical 2B1Cs
1495 C7H7 cycloheptatrienyl radical 2A2C2v
1496 C7H7+ cycloheptatrienyl cation 1A1'D7h
1497 C7H16 2-methylhexane 1AC1
1498 C7H16 3-methylhexane 1AC1
1499 N2O5 Dinitrogen pentoxide 1A'Cs
1500 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1501 C5H4O2 furfural 1A'OCCO cis
1502 C5H4O2 furfural 1A'OCCO trans
1503 C5H5NO 2(1H)-Pyridinone 1A'Cs
1504 C5H5NO 2(3H)-Pyridinone 1ACs
1505 C5H5NO 2(5H)-Pyridinone 1A'Cs
1506 C5H5NO 3(2H)-Pyridinone 1A'Cs
1507 C5H5NO 3(4H)-Pyridinone 1A'C1
1508 C5H5NO 3(6H)-Pyridinone 1A'Cs
1509 C5H5NO 4(1H)-Pryidinone 1A'Cs
1510 C5H5NO 4(3H)-Pryidinone 1A'Cs
1511 C5H5NO 4-Pyridinol 1A'Cs
1512 C6H6O 2,4-Cyclohexadienone 1ACs
1513 C6H6O 2,5-Cyclohexadienone 1A1C2v
1514 C7H10 Norbornene   
1515 C6H12O Oxepane   
1516 CF3COO- trifluoro acetate anion 1A'Cs
1517 PF6 Hexafluorophosphate neutral 2B2C2v
1518 PF6- Hexafluorophosphate ion 1A1GOh
1519 SF6 Sulfur Hexafluoride 1A1GOh
1520 SeF6 Selenium hexafluoride 1A1GOh
1521 SF5Cl sulfur chloropentafluoride 1A1C4v
1522 C6H5F Fluorobenzene 1A1C2v
1523 C8H6 Calicene 1A1C2v
1524 C6H5CCH phenylacetylene 1A1C2v
1525 C8H6 benzocyclobutadiene 1A1C2v
1526 C8H8 cyclooctatetraene 1A1D2d
1527 C8H16 cyclooctane 1A1D4d
1528 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1529 S4N4 Tetrasulfur tetranitride   
1530 S8 Octasulfur 1A1D4d
1531 C6H12O2 Methyl pivalate 1AC1
1532 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1533 C4F4 tetrafluorcyclobutadiene 1AGC2h
1534 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1535 C6H4F2 1,4-difluorobenzene 1AgD2h
1536 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1537 C6H4Cl2 1,4-dichlorobenzene   
1538 C6H5NO nitrosobenzene 1A'Cs
1539 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1540 C(CN)4 tetracyanomethane 1A1Td
1541 C3F6 hexafluoropropene   
1542 C6H3F3 Benzene trifluoride 123 1A1C2v
1543 C8H18O 1-Octanol   
1544 C6N4 Tetracyanoethylene 1AGD2h
1545 C4F6 perfluorobutadiene 1AgC2h
1546 C4F6 perfluorobutadiene 1AC2
1547 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1548 S2F10 disulphur decafluoride   
1549 C14H14 Bibenzyl 1AC2
1550 C6H5COC6H5 benzophenone 1AC2
1551 C19H16 Triphenylmethane 1AC3
1552 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 He- Helium atom anion he-  
4 HeH Helium hydride heh  
5 NaH- sodium hydride anion nah-  
6 Zn- Zinc atom anion zn-  
7 Zn+ Zinc atom cation zn+  
8 ZnH+ Zinc, protonated znh+  
9 BH+ boron monohydride cation bh+  
10 Ti- Titanium atom anion ti-  
11 Ti+ Titanium atom cation ti+  
12 Sn Tin atom sn  
13 Sn+ Tin cation sn+  
14 CH2- methylene anion ch2-  
15 CH4 Methane ch4  
16 CH4- Methane anion ch4-  
17 CH4+ Methane cation ch4+  
18 SiH2D2 silane-d2 sih2d2  
19 SnH4 Stannane snh4  
20 SiH5+ Silane, protonated sih5+  
21 N Nitrogen atom n  
22 As Arsenic atomic as  
23 Sb Antimony atom sb  
24 SbH Antimony monohydride sbh  
25 AsH3+ Arsine cation ash3+  
26 SbH3 Stibine sbh3  
27 AsH4+ Arsonium ash4+  
28 NH4 Ammonium radical nh4  
29 PH4 Phosphoranyl radical ph4  
30 Cr Chromium atom cr  
31 Te Tellurium atom te  
32 Te+ Tellurium atom cation te+  
33 TeH Telluryl radical teh  
34 H2O- water anion h2o-  
35 H2O+ water cation h2o+  
36 H2Te Hydrogen Telluride h2te  
37 Mn Manganese atom mn  
38 I- Iodine atom anion iodine-  
39 I+ Iodine atom cation iodine+  
40 HI Hydrogen iodide hi  
41 HI+ Hydrogen iodide cation hi+  
42 H2I+ Iodonium h2i+  
43 Ne- Neon atom anion ne-  
44 Ar- Argon atom anion ar-  
45 Fe Iron atom fe  
46 HeLi+ Helium Lithium cation heli+  
47 XeH+ Xenon, protonated xeh+  
48 Co Cobalt atom cobalt  
49 Ni Nickel atom ni  
50 Na2- sodium diatomic anion na2-  
51 Cu2 Copper diatomic cu2  
52 Mg2- magnesium diatomic anion mg2-  
53 LiAl Lithium Aluminum lial  
54 B2- Boron diatomic anion b2-  
55 HBBH Diborane(2) hbbh  
56 B2H6+ Diborane cation b2h6  
57 CaC Calcium monocarbide cac  
58 SiGe Silicon Germanium sige  
59 C2H2 Acetylene c2h2  
60 C2H2+ acetylene cation c2h2+  
61 H2CC- vinylidene anion h2cc-  
62 HCCH- acetylene anion c2h2-  
63 Si2H2 disilyne si2h2  
64 CuCH3 monomethyl copper cuch3  
65 ZnCH3 Zinc monomethyl znch3  
66 C2H4 Ethylene c2h4  
67 C2H4- Ethylene anion c2h4-  
68 C2H4+ Ethylene cation c2h4+  
69 Si2H4 Disilene si2h4  
70 C2H6 Ethane c2h6  
71 C2H6+ ethane cation c2h6+  
72 LiP Lithium monophosphide lip  
73 MgN Magnesium Nitride mgn  
74 BN- boron nitride anion bn-  
75 BN+ boron nitride cation bn+  
76 TiN Titanium mononitride tin  
77 SbN Antimony nitride sbn  
78 HCN- Hydrogen cyanide anion hcn-  
79 HNC+ hydrogen isocyanide cation hnc+  
80 HCP+ Phosphaethyne cation hcp+  
81 LiNH2 lithium amide linh2  
82 H2NN Isodiazene h2nn  
83 CH2NH+ Methanimine cation ch2nh+  
84 CHNH2 aminomethylene chnh2  
85 CHNH2+ Aminocarbene cation chnh2+  
86 BH2NH2 Boranamine bh2nh2  
87 N2H4 Hydrazine n2h4  
88 N2H4+ hydrazine cation n2h4+  
89 CH3NH2 methyl amine ch3nh2  
90 CH3NH2+ methyl amine cation ch3nh2+  
91 SiH3NH2 Silane, amino sih3nh2  
92 BH3PH3 borane phosphine bh3ph3  
93 NH3NH3 Ammonia Dimer nh3nh3  
94 N2H7+ ammonia ammonium dimer n2h7+  
95 NaO- sodium oxide anion nao-  
96 NaO+ sodium oxide cation nao+  
97 LiSe Lithium monoselenide lise  
98 ZnO zinc monoxide zno  
99 GaS Gallium monosulfide gas  
100 BO+ boron monoxide cation bo+  
101 SiSe Silicon Monoselenide sise  
102 SiSe+ Silicon Monoselenide cation sise+  
103 GeSe Germanium monoselenide gese  
104 O2-- dioxygen dianion o2--  
105 TeO Tellurium monoxide teo  
106 Te2 Tellurium diatomic te2  
107 CaOH Calcium monohydroxide caoh  
108 COH Hydroxymethylidyne coh  
109 HNO- Nitrosyl hydride anion hno-  
110 HSO+ Sulfur Monoxide, S-protonated HSO+  
111 SOH Sulfur Hydroxide soh  
112 SOH+ Sulfur Monoxide, protonated soh+  
113 H2CO Formaldehyde h2co  
114 H2CO+ formaldehyde cation h2co+  
115 H2CSe Selenoformaldehyde h2cse  
116 H2OO water oxide h2oo  
117 HOSH hydrogen thioperoxide hosh  
118 H2Se2 hydrogen diselenide h2se2  
119 NH2OH+ Hydroxylamine cation nh2oh+  
120 NH2SH Thiohydroxylamine nh2sh  
121 NH3S sulfidoazane nh3s  
122 CH3OH Methyl alcohol ch3oh  
123 CH3OH- Methyl alcohol anion ch3oh-  
124 CH3SH Methanethiol ch3sh  
125 CH3SH+ Methanethiol cation ch3sh+  
126 SiH3OH silanol sih3oh  
127 CH3SeH Methane selenol ch3seh  
128 NH2OH2+ protonated hydroxylamine nh2oh2+  
129 NH3OH+ N-protonated hydroxylamine nh3oh+  
130 H2ONH3 Water Ammonia Dimer h2onh3  
131 LiI Lithium Iodide lii  
132 NaI Sodium Iodide nai  
133 KI Potassium Iodide ki  
134 ZnF- Zinc monofluoride anion znf-  
135 ZnF+ Zinc monofluoride cation znf+  
136 CaBr Calcium monobromide cabr  
137 BF- Boron monofluoride anion bf-  
138 BF+ Boron monofluoride cation bf+  
139 AlBr Aluminum monobromide albr  
140 AlI Aluminum monoiodide ali  
141 GaBr Gallium monobromide gabr  
142 CF+ carbon monofluoride cation cf+  
143 GeCl+ Germanium monochloride cation gecl+  
144 SiBr+ Silicon monobromide cation sibr+  
145 NF- nitrogen monofluorine anion nf-  
146 NF+ nitrogen monofluoirde cation nf+  
147 PBr Phosphorus monobromide pbr  
148 SbF Antimony monofluoride sbf  
149 SbCl Antimony monochloride sbcl  
150 FO- flourine oxide anion fo-  
151 FO+ fluorine monoxide cation fo+  
152 BrO+ Bromine monoxide cation bro+  
153 SBr Sulfur monobromide radical sbr  
154 SBr+ Sulfur monobromide cation sbr+  
155 IO Iodine monoxide io  
156 SeBr Selenium monobromide sebr  
157 ClF- clorine monofluoride anion clf-  
158 IF Iodine monofluoride if  
159 ICl Iodine monochloride icl  
160 IBr Iodine monobromide ibr  
161 I2 Iodine diatomic i2  
162 HSiF fluorosilylene hsif  
163 HSiCl Chlorosilylene hsicl  
164 HSiBr monobromosilylene hsibr  
165 HOCl+ hypochlorous acid cation hocl+  
166 HOI Hypoiodous acid hoi  
167 FHF Hydrogen difluoride fhf  
168 ClFH+ Chlorine fluoride, F-protonated clfh+  
169 FClH+ Chlorine fluoride, Cl-protonated fclh+  
170 CH2F+ fluoromethyl cation ch2f+  
171 CH2Cl+ chloromethyl cation ch2cl+  
172 NH2Cl chloramine nh2cl  
173 H2F2 Hydrogen fluoride dimer h2f2  
174 CH3F+ methyl fluoride cation ch3f+  
175 CH3Cl Methyl chloride ch3cl  
176 CH3Cl+ Methyl chloride cation ch3cl+  
177 CH3Br methyl bromide ch3br  
178 GeH3F monofluorogermane geh3f  
179 GeH3Cl monochlorogermane geh3cl  
180 CH3I methyl iodide ch3i  
181 SiH3I Silyl Iodide sih3i  
182 NH3Cl+ protonated monochloroammonia nh3cl+  
183 CH3ClH+ methyl chloride, protonated ch3clh+  
184 NH4Cl Ammonium chloride nh4cl  
185 LiNe+ Lithium Neon cation line+  
186 SiC2 Silicon dicarbide sic2  
187 CH3CCH propyne propyne  
188 Zn(CH3)2 dimethyl zinc dmz  
189 C3H6 Cyclopropane c3h6  
190 CH2CHCH3 Propene propene  
191 Si3H8 trisilane si3h8  
192 NaCN Sodium Cyanide nacn  
193 CuCN Copper cyanide cucn  
194 AlCN Aluminum monocyanide alcn  
195 AlNC Aluminum isocyanide alnc  
196 CNN Diazocarbene cnn  
197 N3- azide anion n3-  
198 HCNN diazomethyl radical hcnn  
199 HN3+ Hydrazoic acid cation hn3+  
200 CH2N2 diazirine ch2n2  
201 CH2NN diazomethane ch2nn  
202 HNNNH+ 1,2-Triazadienium n2h3+  
203 NH2NN+ hydrazoic acid, protonated nh2nn+  
204 CH3CN Acetonitrile ch3cn  
205 CH3CN- acetonitrile anion ch3cn-  
206 CH3CN+ Acetonitrile cation ch3cn+  
207 CHNCH2 2H-Azirine c157164  
208 CHNHCH 1H-Azirine chnhch  
209 HCNCH2+ 2H-Azirine cation hcnch2+  
210 NH2CNH+ cyanamide, cn protonated nh2cnh+  
211 NH3CN+ cyanamide, amine protonated nh3cn+  
212 NHCHNH2 aminomethanimine cn2h4  
213 C2H5N Aziridine c2h5n  
214 NH2BHNH2 diaminoborane nh2bhnh2  
215 CH3NHCH3 Dimethylamine ch3nhch3  
216 NH2CH2NH3+ diaminoethane, protonated pdam  
217 Na2S Sodium sulfide na2s  
218 LiO2 Lithium dioxide lio2  
219 NaO2 Sodium superoxide nao2  
220 CO2 Carbon dioxide co2  
221 CO2- Carbon dioxide anion co2-  
222 CO2+ Carbon dioxide cation co2+  
223 CS2 Carbon disulfide cs2  
224 CS2- Carbon disulfide anion cs2-  
225 CS2+ Carbon disulfide cation cs2+  
226 SCSe Carbon sulfide selenide scse  
227 SCTe Carbon sulfide Telluride scte  
228 NSO sulfinyl amidogen NSO  
229 SNO Nitrogen oxide sulfide sno  
230 TeO2 Tellurium Dioxide teo2  
231 CS2H+ Carbon disulfide, protonated cs2h+  
232 HNCO Isocyanic acid hnco  
233 HNCS Isothiocyanic acid hncs  
234 HSCN thiocyanic acid hscn  
235 HNNO nitrosoazane hnno  
236 C2H2O Oxirene oxirene  
237 CH2CS Thioketene ch2cs  
238 CH2O2 Dioxirane diox  
239 NaOCH3 Sodium methoxide naoch3  
240 CH3CO- Acetyl anion ch3co-  
241 CH2NOH formaldoxime ch2noh  
242 CHONH2 formamide formamide  
243 CHSNH2 thioformamide chsnh2  
244 NHCHSH Methanimidothioic acid nhchsh  
245 CH3OO+ methylperoxy cation ch3oo+  
246 C2H4O Ethylene oxide c2h4o  
247 C2H4O+ ethylene oxide cation c2h4o+  
248 CH3CHO Acetaldehyde ch3cho  
249 CH3CHO+ acetaldehyde cation ch3cho+  
250 H2COCH2+ Methyl, (methyleneoxoniumyl)- h2coch2+  
251 CH2CHSH Ethenethiol ch2chsh  
252 NH2CHOH+ Formamide, O-protonated nh2choh+  
253 NH3CHO+ Formamide, N-Protonated nh3cho+  
254 CH3SSH Hydrogen methyl disulfide ch3ssh  
255 HSCH2SH Methanedithiol ch4s2  
256 H2OH2CO water formaldehyde dimer h2oh2co  
257 NH2CH2OH aminomethanol nh2ch2oh  
258 CH3CH2OH Ethanol etoh  
259 CH3OCH3 Dimethyl ether meome  
260 CH3SCH3 Dimethyl sulfide mesme  
261 CH3SCH3+ dimethyl sulfide cation mesme+  
262 CH3OHH2O methanol water dimer ch3ohh2o  
263 H2OCH3OH water methanol dimer h2och3oh  
264 FBO Boron monofluoride monoxide fbo  
265 ZnCl2 Zinc dichloride zncl2  
266 BeBr2 Beryllium bromide bebr2  
267 CaBr2 Calcium dibromide cabr2  
268 OPCl Phosphorus oxychloride opcl  
269 FOO+ Fluorine dioxide cation foo+  
270 BrOO Bromine dioxide broo  
271 PF2 Phosphorus difluoride pf2  
272 PF2+ Phosphorus difluoride cation pf2+  
273 SeF2 Selenium difluoride sef2  
274 SeCl2 Selenium Dichloride secl2  
275 SBr2 Sulfur dibromide sbr2  
276 SeBr2 Selenium dibromide sebr2  
277 Br3- tribromide anion br3-  
278 I3- triiodide i3-  
279 SFCl Sulfur chloride fluoride sfcl  
280 CHF2+ difluoromethyl cation chf2+  
281 CHFCl Chlorofluoromethyl radical chfcl  
282 CHFCl+ Chlorofluoromethyl cation chfcl+  
283 CHCl2+ dichloromethyl cation chcl2+  
284 CHBr2 dibromomethyl radical chbr2  
285 NHF2 difluoramine nhf2  
286 NHCl2 dichloroamine nhcl2  
287 CH2F2 Methane, difluoro- ch2f2  
288 SiH2F2 difluorosilane sih2f2  
289 CH2Cl2 Methylene chloride ch2cl2  
290 CH2BrF Methane, bromofluoro- ch2fbr  
291 CH2FI fluoroiodomethane ch2fi  
292 CH2Br2 dibromomethane ch2br2  
293 CH2ClI chloroiodomethane ch2cli  
294 CH2BrI bromoiodomethane ch2bri  
295 CH2I2 Diiodomethane ch2i2  
296 CH3MgBr Methyl Magnesium Bromide ch3mgbr  
297 CH2CHF Ethene, fluoro- ch2chf  
298 CH2CHF+ fluoroethene cation ch2chf+  
299 C2H3Cl Ethene, chloro- ch2chcl  
300 C2H3I Vinyl iodide c2h3i  
301 CH2FOH fluoromethanol ch2foh  
302 C2H5F fluoroethane c2h5f  
303 CH3CH2Cl Ethyl chloride c2h5cl  
304 CH3SiFH2 fluoromethylsilane ch3sifh2  
305 C2H5Br Ethyl bromide etbr  
306 C2H5I Ethyl iodide c2h5i  
307 XeF2 Xenon difluoride xef2  
308 C4H4 Tetrahedrane c4h4  
309 CH2CHCHCH2 1,3-Butadiene c106990  
310 CH3CCCH3 2-Butyne c503173  
311 CHCCH2CH3 1-Butyne c107006  
312 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
313 B(CH3)3 trimethylborane bme3  
314 Al(CH3)3 trimethyl aluminum tma  
315 CH3CH(CH3)CH3 Isobutane isobutane  
316 SiH(CH3)3 trimethylsilane trimsi  
317 H2CNCN cyanamide, methylene ch2ncn  
318 HNCCNH Ethenediimine hnccnh  
319 C3H3N acrylonitrile ch2chcn  
320 C3H3N+ acrylonitrile cation ch2chcn+  
321 C2H5CN ethyl cyanide c2h5cn  
322 CH5N3 Guanidine guanidine  
323 C4H6 Bicyclo[1.1.0]butane c157335  
324 H2NCHCHNH2 diaminoethylene dae  
325 C3H7N Azetidine azet  
326 C4H8 cyclobutane cbutane  
327 C2H8N2 Ethylenediamine ethdiam  
328 CH3CH(NH2)CH3 2-Propanamine pram2  
329 N(CH3)3 Trimethylamine trimeam  
330 NH2CH2CH2CH3 1-Propanamine pram1  
331 N(SiH3)3 trisilylamine tsa  
332 As(CH3)3 trimethyl arsine tmas  
333 Li2O2 dilithium dioxide li2o2  
334 Na2O2 disodium dioxide na2o2  
335 K2O2 dipotassium dioxide k2o2  
336 CS3-- Carbonotrithioate cs3--  
337 SO3-- Sulfate dianion so3--  
338 S4 Sulfur tetramer s4  
339 TeO3 Tellurium trioxide teo3  
340 HCO3- bicarbonate anion hco3-  
341 C2H2CO cyclopropenone c2h2co  
342 C3H2O Propadienal c3h2o  
343 HCCCHO 2-propynal hcccho  
344 C2H2O2 Ethanedial c2h2o2  
345 C2H2O2+ Ethanedial cation c2h2o2+  
346 H2CS3 thiocarbonic acid h2cs3  
347 C2H3NO Nitrosoethylene c2h3no  
348 CH3NCO methylisocyante ch3nco  
349 HOCH2CN cyanomethanol hoch2cn  
350 CH3COO- acetate anion ch3coo-  
351 CH3NO2 Methane, nitro- ch3no2  
352 H3AlO3 Aluminum hydroxide h3alo3  
353 C3H4O 2-Propyn-1-ol c107197  
354 CH2CHCHO Acrolein c3h4o  
355 NH2CONH2 Urea urea  
356 NH2CONH2+ Urea cation urea+  
357 NH2CSNH2 Thiourea thiourea  
358 C2H4O2 1,3-dioxetane c2h4o2  
359 CH3COOH Acetic acid ch3cooh  
360 CH3OCHO methyl formate ch3ocho  
361 CHOCH2OH hydroxy acetaldehyde haa  
362 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
363 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
364 HCOOHH2O Formic acid water dimer hcoohh2o  
365 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
366 CH2C(OH)NH2 1-amino vinyl alchohol ava  
367 CH3C(OH)=NH Ethaninidic acid eia  
368 CH3CHNOH Acetaldoxime acetaldoxime  
369 CH3CONH2 Acetamide acetamide  
370 HCONHCH3 N-methylformamide nmfa  
371 CH3CSNH2 Ethanethioamide ch3csnh2  
372 C3H6O 2-Propen-1-ol c107186  
373 C3H6O Propylene oxide prox  
374 CH3CH2CHO Propanal propanal  
375 CH3COCH3 Acetone acetone  
376 CH3COCH3- acetone anion ch3coch3-  
377 C3H6S Thietane thietane  
378 C2H6O2 1,2-Ethanediol ethdiol  
379 CH3SOCH3 Dimethyl sulfoxide dmso  
380 CH3COHCH3+ acetone, protonated acetoneh+  
381 HOCH2CH2NH2 monoethanolamine mea  
382 C3H7OH 1-Propanol proh  
383 CH3CHOHCH3 Isopropyl alcohol isoproh  
384 C3H7SH 1-Propanethiol prsh  
385 CH3CHSHCH3 2-Propanethiol isoprsh  
386 H2OCH3OCH3 water dimethylether dimer h2och3och3  
387 Li2F2 Lithium fluoride dimer li2f2  
388 Na2F2 Sodium Fluoride Dimer na2f2  
389 CF2O Carbonic difluoride f2co  
390 CF2O+ Carbonic difluoride cation f2co+  
391 COFCl Carbonic chloride fluoride cofcl  
392 CCl2O Phosgene cl2co  
393 BClF2 Chlorodifluoroborane bclf2  
394 BCl3+ Boron Trichloride cation bcl3+  
395 AlBr3 Aluminum Bromide albr3  
396 ClO3 Chlorine trioxide clo3  
397 BrO3- Bromate anion bro3-  
398 CF2Cl difluorochloromethyl radical cf2cl  
399 CFCl2 dichlorofluoromethyl radical cfcl2  
400 CBr3 tribromomethyl radical cbr3  
401 SSCl2 Thiothionyl chloride sscl2  
402 SbF3 Antimony Trifluoride sbf3  
403 SbCl3 Antimony Trichloride sbcl3  
404 AsBr3 Arsenic tribromide asbr3  
405 PI3 Phosphorus triiodide pi3  
406 IF3 iodone trifluoride if3  
407 CHF3 Methane, trifluoro- chf3  
408 CHF2Cl difluorochloromethane chf2cl  
409 SiHF3 trifluorosilane sihf3  
410 CHFCl2 fluorodichloromethane chfcl2  
411 CHCl3 Chloroform chcl3  
412 CHF2I difluoroiodomethane chf2i  
413 CHBr2F dibromofluoromethane chbr2f  
414 CHFClI fluorochloroiodomethane chfcli  
415 CHCl2I dichloroiodomethane chcl2i  
416 CHClBr2 Methane, dibromochloro- chclbr2  
417 CHBr3 bromoform chbr3  
418 CHI3 Iodoform chi3  
419 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
420 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
421 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
422 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
423 C2H2Br2 1,1-dibromoethene c2h2br2  
424 CH2FCHO Fluoroacetaldehyde ch2fcho  
425 CH2ClCHO chloroacetaldehyde ch2clcho  
426 CH3COCl Acetyl Chloride ch3cocl  
427 CH3CHF2 Ethane, 1,1-difluoro- ch3chf2  
428 CH2ClCH2Cl Ethane, 1,2-dichloro- ch2clch2cl  
429 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
430 CH2BrCH2Cl 1-bromo-2-chloroethane ch2brch2cl  
431 CH2CFCH3 2-fluoropropene 2fpro  
432 CH2CHCH2F Allyl Fluoride allylf  
433 CH3CHCHF trans-1-Fluoro-1-propene propene1ft  
434 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
435 CH2FCH2OH 2-fluoroethanol ch2fch2oh  
436 CH2ClCH2OH 2-Chloroethanol ch2clch2oh  
437 CH3CHClCH3 Propane, 2-chloro- prcl2  
438 CH3CH2CH2Br n-propyl bromide prbr  
439 CH3CHBrCH3 i-propyl bromide iprbr  
440 C3H9O+ trimethyl oxonium cation c3h9o+  
441 C5H4 pentatetraene ptrene  
442 C5H5- cylopentadienyl anion c5h5-  
443 C5H6 1-Buten-3-yne, 2-methyl- c78808  
444 C5H7 1,3-pentadienyl radical pdyl  
445 C5H8 1,3-Butadiene, 2-methyl- c78795  
446 C5H8 Bicyclo[1.1.1]pentane bcp  
447 C5H8 Cyclopentene c142290  
448 CH3CCCH2CH3 2-Pentyne 2pentyne  
449 C5H10 Cyclopentane c287923  
450 CH2CHCH2CH2CH3 1-pentene pentene  
451 C5H12 Butane, 2-methyl- buta2  
452 C5H12 Pentane pentane  
453 Si(CH3)4 tetramethylsilane tms  
454 C3H2N2 Malononitrile c3h2n2  
455 CH2N4 1H-Tetrazole 1htz  
456 C2H3N3 1H-1,2,4-Triazole c288880  
457 C3H4N2 1H-Imidazole 1himidaz  
458 C3H4N2 1H-Pyrazole 1hpyraz  
459 C4H5N 2H-pyrrole pyrrole2  
460 C4H5N 3H-pyrrole pyrrole3  
461 C4H5N Pyrrole pyrrole  
462 CH2CHCH2CN Allylcyanide ch2chch2cn  
463 C3H6N2 3-Aminopropionitrile c151188  
464 CH3CH(CH3)CN Propanenitrile, 2-methyl- c4h7n  
465 CH3CH2CH2CN Butanenitrile c109740  
466 C5H8 Bicyclo[2.1.0]pentane c185944  
467 C5H8 Spiropentane c157404  
468 C4H9N Pyrrolidine pyrrolidine  
469 C3H10N2 1,2-Diaminopropane diampr12  
470 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
471 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
472 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
473 NH(C2H5)2 diethylamine dea  
474 NC4H12+ tetramethyl ammonium cation nc4h12+  
475 B2O3 diboron trioxide b2o3  
476 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
477 CHOCOOH oxo acetic acid oaa  
478 CHOOCHO diformyl ether choocho  
479 C3H3NO Isoxazole isox  
480 C3H3NO Oxazole oxazole  
481 C3H3NS Thiazole thiazole  
482 CH3C(O)OO acetyl peroxy radical ch3coo2  
483 C4H4O Furan furan  
484 C4H4O+ Furan cation furan+  
485 C4H4S Thiophene furans  
486 C4H4Se selenophene c4h4se  
487 C3H4O2 β–Propiolactone beta  
488 C3H4O2 2-Propenoic acid propenoic2  
489 C3H4O2 Methyl glyoxal megly  
490 C2H4O3 trioxolane124 triox  
491 HOCH2COOH Hydroxyacetic acid hac  
492 CH2CHCONH2 Acrylamide c79061  
493 CH5N3S Hydrazinecarbothioamide c79196  
494 H2NCH2COOH Glycine glycine  
495 CH2CHOCHCH2 Vinyl ether vinylether  
496 CH3CH2COOH Propanoic Acid propanoic  
497 CH3COOCH3 methyl acetate aame  
498 HCOOC2H5 Ethyl formate faee  
499 C3H7NO dimethylformamide dmf  
500 C3H7NO Propanamide propanam  
501 C2H3OC2H5 Ethene, ethoxy- c109922  
502 C4H8O Furan, tetrahydro- thf  
503 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
504 CH3COCH2CH3 2-Butanone buta2one  
505 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
506 CHOCH2CH2CH3 Butanal butanal  
507 C3H8O2 Methane, dimethoxy- c109875  
508 C3H8O2 Propylene glycol c57556  
509 C3H8S2 1,3-Propanedithiol c109808  
510 C4H10O 1-Butanol butanol1  
511 C4H10O 1-Propanol, 2-methyl- c78831  
512 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
513 C4H10O Ethoxy ethane etoet  
514 C4H10O+ 1-Butanol cation butanol1+  
515 C2H5SC2H5 Diethyl sulfide etset  
516 C4H9SH 1-Butanethiol bush  
517 CF4 Carbon tetrafluoride cf4  
518 CF3Cl Methane, chlorotrifluoro- cf3cl  
519 CF2Cl2 difluorodichloromethane cf2cl2  
520 CFCl3 Trichloromonofluoromethane cfcl3  
521 CCl4 Carbon tetrachloride ccl4  
522 CCl4+ Carbon tetrachloride cation ccl4+  
523 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
524 CBrCl2F bromodichlorofluoromethane cbrcl2f  
525 CF3I trifluoroiodomethane cf3i  
526 CBrCl3 Methane, bromotrichloro- cbrcl3  
527 CBr2F2 Methane, dibromodifluoro- cbr2f2  
528 CBr2ClF dibromochlorofluoromethane cbr2clf  
529 CCl3I trichloroiodomethane ccl3i  
530 CFBr3 fluorotribromomethane cfbr3  
531 CFClBrI fluorochlorobromoiodomethane cfclbri  
532 CF2I2 difluorodiiodomethane cf2i2  
533 CCl2I2 dichlorodiiodomethane ccl2i2  
534 CBr3I tribromoiododmethane cbr3i  
535 GeBr4 Germanium tetrabromide gebr4  
536 CI4 tetraiodomethane ci4  
537 SiI4 silicon tetraiodide sii4  
538 SeF4 Selenium tetrafluoride sef4  
539 SCl4 Sulfur tetrachloride scl4  
540 C2HF3 Trifluoroethylene c2hf3  
541 C2HF3+ Trifluoroethylene cation c2hf3+  
542 CHClCCl2 Trichloroethylene chclccl2  
543 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
544 CH2ClCCCl 1,3-dichloropropyne ch2clcccl  
545 CHClCCHCl 1,3-dichloroallene chclcchcl  
546 CHCl2CCH 3,3-dichloropropyne chcl2cch  
547 CHCl2CHO dichloroacetaldehyde chcl2cho  
548 CHF2CH2F Ethane, 1,1,2-trifluoro ch2fchf2  
549 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
550 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
551 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
552 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
553 SiCl3CH3 methyltrichlorosilane sicl3ch3  
554 NH3BCl3 Amminetrichloroboron nh3bcl3  
555 CH2CClCHCH2 1,3-Butadiene, 2-chloro- c4h5cl  
556 C3H5ClO Oxirane, (chloromethyl)- c106898  
557 CH2FCH2CH2F 1,3-difluoropropane ch2fch2ch2f  
558 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
559 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
560 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
561 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
562 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
563 C4H9F 1-fluorobutane butaf1  
564 CH3CHFCH2CH3 2-fluorobutane butaf2  
565 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
566 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
567 XeF4 Xenon tetrafluoride xef4  
568 C2H2N2O Furazan furazan  
569 C6H6 Prismane prismane  
570 C6H6 2,4-Hexadiyne hexadiyne  
571 C6H6 3,4-Dimethylenecyclobutene cb34m  
572 C6H6 Benzene benzene  
573 C6H6 Dewar Benzene dewar  
574 C6H6+ Benzene cation c6h6+  
575 C6H8 1,3-Cyclohexadiene cyhexadiene13  
576 C6H10 cyclohexene cyclohexene  
577 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
578 C6H12 (E)-2-Hexene e2hexene  
579 C6H12 2,3-dimethyl-but-2-ene tmeet  
580 C6H12 3-methylenepentane c760214  
581 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
582 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
583 C6H12 Cyclohexane cyclohexane  
584 C6H12 Cyclopentane, methyl- c96377  
585 C6H14 Butane, 2,2-dimethyl- buta22  
586 C6H14 Butane, 2,3-dimethyl- buta23  
587 C6H14 Hexane hexane  
588 C6H14 Pentane, 2-methyl- penta2  
589 C6H14 Pentane, 3-methyl- penta3  
590 N3P3 1,3,5,2,4,6-Triazatriphosphorine n3p3  
591 C2H2N4 sym-tetrazine ttz  
592 C3H3N3 1,3,5-Triazine triazine135  
593 C4H4N2 1,3-Diazine diazine13  
594 C4H4N2 Pyrazine pyrazine  
595 C4H4N2 Pyridazine pyridazine  
596 C4H4N2 Succinonitrile c110612  
597 C5H5N E-2,4-pentadienenitrile bdcn  
598 C5H5N Pyridine pyridine  
599 C5H7N 1H-Pyrrole, 1-methyl- c96548  
600 C5H9N Pentanenitrile c110598  
601 C6H10 Bicyclo[3.1.0]hexane c285585  
602 C5H11N Piperidine piper  
603 Li2CO3 Lithium Carbonate li2co3  
604 C3H2O3 vinylene carbonate vica  
605 C2H2O4 Oxalic Acid oxalic  
606 C4H4O2 2(5H)-Furanone furanone  
607 C2H4N2S2 Ethanedithioamide c79403  
608 C2H4CO3 Ethylene carbonate etco3  
609 C4H6O2 γ–Butyrolactone c96480  
610 C4H6O2 2-Propenoic acid, methyl ester c96333  
611 C4H6O2 Crotonic Acid crot  
612 C3H6O3 1,3,5-Trioxane trioxane  
613 C3H6S3 1,3,5-Trithiane c3h6s3  
614 C4H7NO Methacrylamide c79390  
615 HCONH2CN2H4 formamide aminomethanimine dimer d13  
616 CH3CH(NH2)COOH Alanine alanine  
617 CH3NHCH2COOH Sarcosine sarcosine  
618 NH2CH2CH2COOH β–alanine betaalanine  
619 NH2COOC2H5 Urethane urethane  
620 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
621 C5H8O Cyclopentanone c120923  
622 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- c96311  
623 C4H8O2 1,4-Dioxane dioxan14  
624 C3H8O3 1,2,3-Propanetriol glycerin  
625 C5H10O 2H-Pyran, tetrahydro- c142687  
626 C5H10O 2-methylbutyraldehyde 2meba  
627 C5H10O 2-Pentanone mpk  
628 C5H10O 3-Pentanone dek  
629 C5H10O Cyclopentanol c96413  
630 C5H10O Pentanal pal  
631 C4H10O2 1,3-Butanediol budiol13  
632 C4H10O2 1,4-Butanediol budiol14  
633 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
634 C4H10OS Diethyl sulfoxide c70291  
635 C5H12O 1-Butanol, 2-methyl- c137326  
636 C5H12O 1-Butanol, 3-methyl- c123513  
637 C5H12O 1-Pentanol pentanol1  
638 C5H12S 1-Pentanethiol c110667  
639 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
640 C5H12S 2-Butanethiol, 2-methyl- c1679090  
641 C4F2 difluorobutadiyne c4f2  
642 ClCOClCO Oxalyl chloride oxcl  
643 CF3CN Acetonitrile, trifluoro- cf3cn  
644 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
645 C2F4 Tetrafluoroethylene c2f4  
646 C2F4+ Tetrafluoroethylene cation c2f4+  
647 C2ClF3 Ethene, chlorotrifluoro- c2f3cl  
648 CF2CCl2 difluorodichloroethylene cf2ccl2  
649 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene cfclcclf  
650 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene cfclcfcl  
651 C2FCl3 fluorotrichloroethene c2fcl3  
652 C2Cl4 Tetrachloroethylene c2cl4  
653 C2Br4 tetrabromoethene c2br4  
654 CF3OF Trifluoromethylhypofluorite cf3of  
655 SiF5- silicon pentafluoride anion sif5-  
656 SbCl5 Antimony pentachloride sbcl5  
657 IF5 pentafluoroiodine if5  
658 CF3CHO trifluoroacetaldehyde cf3cho  
659 CCl3CHO trichloroacetaldehyde ccl3cho  
660 CHF2CHF2 1,1,2,2-tetrafluoroethane chf2chf2  
661 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
662 CH2ClCCl3 1,1,1,2-tetrachloroethane ch2clccl3  
663 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro- chcl2chcl2  
664 CF3COOH trifluoroacetic acid cf3cooh  
665 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
666 C4H8Cl2 1,4-Dichlorobutane c110565  
667 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
668 C6H5CH3 toluene toluene  
669 C7H8 cycloheptatriene cht  
670 C7H8 Norbornadiene norbor  
671 C7H8 Quadricyclane qucy  
672 C7H12 Norbornane nor  
673 C7H14 cycloheptane c7h14  
674 C7H16 heptane heptane  
675 CH(CN)3 tricyanomethane mecn3  
676 HN=C=C(CN)2 Dicyanoketenimine c4hn3  
677 C6H7N 2-Methylpyridine mp  
678 C6H5NH2 aniline aniline  
679 C6H13N 2-Methylpiperidine pip2m  
680 C6H13N cyclohexanamine cham  
681 C6H15N triethylamine tea  
682 C4H2O3 Maleic Anhydride malan  
683 C5H5NO 2-Pyridinol c109104  
684 C5H5NO 3-Pyridinol c109002  
685 C6H5OH phenol phenol  
686 C6H5SH Benzenethiol phsh  
687 HO2CCHNH2CH2OH Serine serine  
688 C5H8O2 Acetylacetone acac  
689 C4H8O2S Sulfolane sulfolane  
690 CH(C2H3)3 trivinyl methane tvm  
691 C6H10O cyclohexanone chexo  
692 C6H12O hexanal c6h12o  
693 C3H7OC3H7 di-n-propyl ether propr  
694 F2CCCF2 tetrafluoroallene pfa  
695 CF3COF trifluoroacetyl fluoride cf3cof  
696 CF3COCl trifluoroacetyl chloride cf3cocl  
697 CF3CHF2 pentafluoroethane cf3chf2  
698 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
699 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
700 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
701 CCl3CHCl2 pentachloroethane ccl3chcl2  
702 C6H5Cl chlorobenzene bzcl  
703 C6H5Br bromobenzene bzbr  
704 C8H6 Pentalene pentalene  
705 C6H5CHCH2 Styrene styrene  
706 C8H8 cubane cubane  
707 C6H5CH2CH3 Ethylbenzene etbz  
708 CH3C6H4CH3 meta-xylene mxylene  
709 CH3C6H4CH3 paraxylene pxylene  
710 C8H14 Bicyclo[2.2.2]octane bico222  
711 C8H18 Octane c8h18  
712 C6H5CN phenyl cyanide phcn  
713 C6H12N2 Triethylenediamine ted  
714 C4O4-- squarate dianion c4o4--  
715 C6H4O2 parabenzoquinone pbq  
716 C4H4N2O2 Uracil uracil  
717 C6H5CHO benzaldehyde benzal  
718 C6H5OCH3 Anisole anisole  
719 C5H9NO2 Proline proline  
720 C6H12O2 Hexanoic acid hexa  
721 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
722 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
723 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
724 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
725 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
726 C2F6 hexafluoroethane c2f6  
727 C2Cl6 hexachloroethane c2cl6  
728 IF7 Iodine heptafluoride if7  
729 C6H4F2 metadifluorobenzene mdfb  
730 C6H4F2 orthodifluorobenzene odfb  
731 C6H4Cl2 1,2-dichlorobenzene dcb12  
732 C9H8 Indene indene  
733 C9H12 n-propyl benzene prbz  
734 C9H20 Nonane nonane  
735 C5H4N4 purine purine  
736 C8H7N Indole indole  
737 C3H3N3O3 cyanuric acid cyanuric  
738 C6H5NO2 Nitrobenzene c6h5no2  
739 C6H5COOH benzoic acid benzo  
740 CH3COC6H5 acetophenone acph  
741 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
742 C10H8 Azulene azu  
743 C10H8 naphthalene naph  
744 C10H10 bullvalene bullv  
745 C10H16 adamantane adamantane  
746 C10H22 Decane decane  
747 C3F8 perfluoropropane c3f8  
748 Fe(CO)5 Iron pentacarbonyl ipc  
749 Fe(C5H5)2 ferrocene fecp2  
750 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
751 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
752 C12H8 Acenaphthylene acenaph  
753 C12H8 biphenylene biph  
754 C12H10 biphenyl biphenyl  
755 C12H10 Heptalene heptalene  
756 C6H12O6 Inositol inositol  
757 C6F6 hexafluorobenzene c6f6  
758 C13H10 Fluorene fluorene  
759 C14H10 Anthracene anth  
760 C14H10 Phenanthrene phenanthrene  
761 C12H10N2 azobenzene azobenzene  
762 C16H10 Pyrene pyrene  
763 C18H12 Tetracene tetracene  
764 C24H12 Coronene coronene