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List of which calculations are completed at CCSD(T) /cc-pVTZ

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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 He Helium atom 1SKh
11 He Helium atom   
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 LiH Lithium Hydride 1ΣC∞v
22 LiH- lithium hydride anion 2ΣC∞v
23 LiH+ lithium hydride cation 2ΣC∞v
24 NaH sodium hydride 1ΣC∞v
25 NaH- sodium hydride anion 2ΣC∞v
26 NaH+ sodium hydride cation 2ΣC∞v
27 Be Beryllium atom 1SKh
28 Be- Beryllium atom anion 2PKh
29 Be+ Beryllium atom cation 2SKh
30 Mg Magnesium atom 1SKh
31 Mg- Magnesium atom anion 2PKh
32 Mg+ Magnesium atom cation 2SKh
33 Ca Calcium atom 1SKh
34 BeH beryllium monohydride 2ΣC∞v
35 BeH- berylium monohydride anion 1ΣC∞v
36 BeH+ beryllium monohydride cation 1ΣC∞v
37 MgH magnesium monohydride 2ΣC∞v
38 MgH- magnesium monohydride anion 1ΣC∞v
39 MgH+ magnesium monohydride cation 1ΣC∞v
40 CaH Calcium monohydride 2ΣC∞v
41 CaH+ Calcium monohydride cation 2ΣC∞v
42 TiH Titanium monohydride 4ΦC∞v
43 ZnH+ Zinc, protonated   
44 BeH2 beryllium dihydride 1ΣgD∞h
45 BeH2+ Beryllium dihydride cation 2ΣC∞v
46 BeH2+ Beryllium dihydride cation 2ΣuD∞h
47 BeH2+ Beryllium dihydride cation   
48 MgH2 magnesium dihydride 1ΣgD∞h
49 CaH2 Calcium Hydride 1ΣgD∞h
50 CaH2 Calcium Hydride 1A1C2v
51 B Boron atom 2PKh
52 B Boron atom 4PKh
53 B- Boron atom anion 3PKh
54 B+ Boron atom cation 1SKh
55 Al Aluminum atom 2PKh
56 Al- Aluminum atom anion 3PKh
57 Al+ Aluminum atom cation 1SKh
58 Sc Scandium atom 2DKh
59 Sc+ Scandium cation 3DKh
60 Ga Gallium atom 2P 
61 Ga- Gallium atom anion 3POh
62 Ga+ Gallium atom cation 1S 
63 BH Boron monohydride 1ΣC∞v
64 BH Boron monohydride 3ΠC∞v
65 BH- boron monohydride anion 2ΠC∞v
66 BH- boron monohydride anion 4ΣC∞v
67 BH+ boron monohydride cation 2ΣC∞v
68 AlH aluminum monohydride 1ΣC∞v
69 AlH- aluminum monohydride anion 2ΠC∞v
70 AlH+ aluminum monohydride cation 2ΣC∞v
71 ScH Scandium monohydride 1ΣC∞v
72 ScH+ Scandium monohydride cation 2ΣC∞v
73 GaH Gallium monohydride 1ΣC∞v
74 GaH+ Gallium monohydride cation 2ΣC∞v
75 BH2 boron dihydride 2A1C2v
76 BH2- boron dihydride anion 3B1C2v
77 BH2- boron dihydride anion 1A1C2v
78 BH2+ Boron dihydride cation 1ΣgD∞h
79 AlH2 aluminum dihydride 2A1C2v
80 AlH2- aluminum dihydride anion 1A1C2v
81 AlH2+ aluminum dihydride cation 1ΣgD∞h
82 BH3 boron trihydride 1A1'D3h
83 BH3- boron trihydride anion 2A2"D3h
84 BH3+ boron trihydride cation 2E'D3h
85 BH3+ boron trihydride cation 2B2C2v
86 BH3+ boron trihydride cation  C2v
87 AlH3 aluminum trihydride 1A1'D3h
88 AlH3- aluminum trihydride anion 2A2"D3h
89 AlH3- aluminum trihydride anion  C3v
90 AlH3+ aluminum trihydride cation 2ED3h
91 AlH3+ aluminum trihydride cation 2A1C2v
92 ScH3 Scandium trihydride 1A1'D3h
93 ScH3 Scandium trihydride 1A1C3v
94 GaH3 Gallium trihydride 1A1'D3h
95 BH4 borohydride 2B2C2v
96 BH4- borohydride anion 1A1Td
97 C Carbon atom 3P0Kh
98 C Carbon atom 3P1Kh
99 C- Carbon atom anion 4SKh
100 C- Carbon atom anion 2DKh
101 C+ Carbon atom cation 2PKh
102 Si Silicon atom 3PKh
103 Si Silicon atom 1SKh
104 Si- Silicon atom anion 4SKh
105 Si+ Silicon atom cation 2PKh
106 Ge Germanium atom 3PKh
107 Ge- Germanium anion 4SKh
108 Ge+ Germanium cation 2PKh
109 CH Methylidyne 2Π1/2C∞v
110 CH Methylidyne 4Σ-C∞v
111 CH- methylidyne anion 3ΣC∞v
112 CH+ Methylidyne cation 1ΣC∞v
113 SiH Silylidyne 2ΠC∞v
114 SiH- silicon monohydride anion 3ΣC∞v
115 SiH+ silicon monohydride cation 1ΣC∞v
116 GeH germylidene 2ΠC∞v
117 GeH+ Germaniun monohyrdide cation 1ΣC∞v
118 CH2 Methylene 3B1C2v
119 CH2 Methylene 3ΣGD∞h
120 CH2 Methylene 1A1C2v
121 CH2- methylene anion 2B1C2v
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 GeH2- germylene anion 2B1C2v
130 CH3 Methyl radical 2A1D3h
131 CH3- methyl anion 1A1C3v
132 CH3+ methyl cation 1A1'D3h
133 SiH3 Silyl radical 2A1C3v
134 SiH3- Silyl anion 1A1C3v
135 SiH3+ Silyl cation 1A1'D3h
136 GeH3 Germyl radical 2A1C3v
137 GeH3+ germyl cation 1A1'D3h
138 CD4 methane-d4 1A1Td
139 CH2D2 methane-d2 1A1C2v
140 CH3D methane-d 1A1C3v
141 CH4 Methane 1A1Td
142 CH4- Methane anion 2A1Td
143 CH4- Methane anion 2A1C3v
144 CH4+ Methane cation 2B1C2v
145 CH4+ Methane cation 2T2Td
146 CH4+ Methane cation 2B2D2d
147 CHD3 methane-d3 1A1C3v
148 SiH2D2 silane-d2   
149 SiH4 Silane 1A1Td
150 GeH4 Germane 1A1Td
151 SiH5+ Silane, protonated   
152 N Nitrogen atom 4SKh
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 atomic 4SKh
161 As- Arsenic anion 3PKh
162 As+ Arsenic cation 3PKh
163 NH Imidogen 3Σ-C∞v
164 NH Imidogen 1Σ+C∞v
165 NH- Imidogen anion 2ΠC∞v
166 NH+ imidogen cation 2ΠC∞v
167 PH phosphorus monohydride 3Σ-C∞v
168 PH phosphorus monohydride 1ΔC∞v
169 PH- phosphorus monohydride anion 2ΠC∞v
170 PH+ phosphorus monohydride cation 2ΠC∞v
171 AsH Arsenic monohydride 3ΣC∞v
172 AsH Arsenic monohydride 1ΣC∞v
173 AsH+ Arsenic monohydride cation 2ΠC∞v
174 ND2 Amidogen-d2 2B1C2v
175 NH2 Amino radical 2B1C2v
176 NH2- amino anion 1A1C2v
177 NH2+ Amino cation 3B1C2v
178 NH2+ Amino cation 1A1C2v
179 PH2 Phosphino radical 2B1C2v
180 PH2- Phosphino anion 1A1C2v
181 PH2+ Phosphino cation 1A1C2v
182 AsH2 Arsenic dihydride 2A1C2v
183 AsH2+ Arsenic dihydride cation 1A1C2v
184 ND3 Ammonia-d3 1A1C3v
185 NH3 Ammonia 1A1C3v
186 NH3- Ammonia anion 2A1C3v
187 NH3+ ammonia cation 2A2"D3h
188 PH3 Phosphine 1A1C3v
189 PH3+ Phosphine cation 2A1C3v
190 AsH3 Arsine 1A1C3v
191 AsH3+ Arsine cation 2A1C3v
192 AsH4+ Arsonium   
193 NH4 Ammonium radical   
194 NH4+ ammonium cation 1A1Td
195 PH4 Phosphoranyl radical   
196 PH4+ phosphonium cation   
197 O Oxygen atom 3SKh
198 O- Oxygen atom anion 2PKh
199 O+ Oxygen atom cation 4SKh
200 S Sulfur atom 3PKh
201 S Sulfur atom   
202 S- Sulfur atom anion 2PKh
203 S+ Sulfur atom cation 4SKh
204 Se Selenium atom 3PKh
205 Se- Selenium atom anion 2PKh
206 Se+ Selenium atom cation 4SKh
207 DO Hydroxyl-d 2ΠC∞v
208 OH Hydroxyl radical 2ΠC∞v
209 OH- hydroxide anion 1ΣC∞v
210 OH+ hydoxyl cation 3ΣC∞v
211 OH+ hydoxyl cation 1ΣC∞v
212 DS Mercapto-d 2ΠC∞v
213 HS Mercapto radical 2ΠC∞v
214 HS- mercapto anion 1ΣC∞v
215 HS+ sulfur monohydride cation 3ΣC∞v
216 CrH+ Chromium hydride cation 5ΣC∞v
217 HSe Selenium monohydride 2ΠC∞v
218 HSe- selenium monohydride anion 1ΣC∞v
219 HSe+ selenium monohydride cation 3ΣC∞v
220 HSe+ selenium monohydride cation 1ΣC∞v
221 D2O Deuterium oxide 1A1C2v
222 H2O Water 1A1C2v
223 H2O- water anion 2A1C2v
224 H2O- water anion 2A'Cs
225 H2O+ water cation 2B1C2v
226 HDO Water-d1 1A1C2v
227 D2S Hydrogen sulfide-d2 1A1C2v
228 H2S Hydrogen sulfide 1A1C2v
229 H2S- Hydrogen sulfide anion 2A'Cs
230 H2S+ Hydrogen sulfide cation 2B1C2v
231 H2Se Hydrogen selenide 1A1C2v
232 H2Se+ Hydrogen selenide cation 2B1C2v
233 H3O+ hydronium cation 1A1C3v
234 H3S+ Sulfonium cation 1A1C3v
235 H3Se+ Hydrogen Selenide, protonated 1A1C3v
236 F Fluorine atom 2PKh
237 F- Fluorine atom anion 1SKh
238 F+ Fluorine atom cation 3SKh
239 F+ Fluorine atom cation 1DKh
240 Cl Chlorine atom 2PKh
241 Cl- Chlorine atom anion 1SKh
242 Cl+ Chlorine atom cation 3PKh
243 Cl+ Chlorine atom cation 1DKh
244 Br Bromine atom 2PKh
245 Br- Bromine atom anion 1SKh
246 Br+ Bromine atom cation 3PKh
247 DF Hydrofluoric acid-d 1ΣC∞v
248 HF Hydrogen fluoride 1ΣC∞v
249 HF- hydrogen fluoride anion 2ΣC∞v
250 HF+ hydrogen fluoride cation 2ΠC∞v
251 DCl Hydrochloric acid-d 1ΣC∞v
252 HCl Hydrogen chloride 1ΣC∞v
253 HCl- hydrogen chloride anion 2ΣC∞v
254 HCl+ hydrogen chloride cation 2ΠC∞v
255 HBr hydrogen bromide 1ΣC∞v
256 HBr- hydrogen bromide anion 2ΣC∞v
257 HBr+ hydrogen bromide cation 2ΠC∞v
258 H2Cl+ dihydrogen monochloride cation 1A1C2v
259 H2Br+ protonated hydrogen bromide 2A1C2v
260 Ne Neon atom 1SKh
261 Ne Neon atom   
262 Ne- Neon atom anion 2SKh
263 Ne+ Neon atom cation 2PKh
264 Ar Argon atom 1SKh
265 Ar- Argon atom anion 2SKh
266 Ar+ Argon atom cation 2PKh
267 Kr Krypton atom 1SKh
268 Kr+ Krypton cation 2PKh
269 HeLi+ Helium Lithium cation   
270 NeH neon hydrogen 2ΣC∞v
271 NeH+ neon hydrogen cation 1ΣC∞v
272 ArH+ Argon hydride cation 1ΣC∞v
273 KrH+ Protonated Krypton 1ΣC∞v
274 H2Ar H2 Ar dimer 1ΣC∞v
275 Li2 Lithium diatomic 1ΣgD∞v
276 Li2- lithium diatomic anion 2ΣuD∞h
277 NaLi lithium sodium 1ΣC∞v
278 NaLi- lithium sodium anion 2ΣC∞v
279 NaLi+ lithium sodium cation 2ΣC∞v
280 Na2 Sodium diatomic 1ΣgD∞h
281 Na2- sodium diatomic anion 2ΣuD∞h
282 Na2+ sodium diatomic cation 2ΣgD∞h
283 LiBe Lithium Beryllium 2ΣC∞v
284 LiMg Lithium magnesium 2ΣC∞v
285 NaBe Sodium Beryllium 2ΣC∞v
286 NaMg Sodium Magnesium 2ΣC∞v
287 Be2 Beryllium diatomic 1ΣgD∞h
288 Be2 Beryllium diatomic 3ΠgD∞h
289 Be2- Beryllium diatomic anion 2ΠuD∞h
290 Be2+ Beryllium diatomic cation 2ΣuD∞h
291 BeMg Beryllium Magnesium 1ΣC∞v
292 Mg2 Magnesium diatomic 1ΣgD∞h
293 Mg2- magnesium diatomic anion 2ΠUD∞h
294 Mg2+ magnesium diatomic cation 2ΣuD∞h
295 Ca2 Calcium diatomic 1ΣGD∞h
296 LiB Lithium boride 3ΠC∞v
297 LiAl Lithium Aluminum   
298 NaAl Sodium aluminum 1ΣC∞v
299 BeB Beryllium monoboride 2ΠC∞v
300 B2 Boron diatomic 3ΣgD∞h
301 B2 Boron diatomic 1ΣgD∞h
302 B2 Boron diatomic 5ΣuD∞h
303 B2- Boron diatomic anion 4ΣgD∞h
304 B2+ Boron diatomic cation 2ΠD∞h
305 BAl Boron Aluminum 3ΣC∞v
306 Al2 Aluminum diatomic 3ΣgD∞h
307 Al2 Aluminum diatomic 1ΣgD∞h
308 Al2- aluminum diatomic anion 4ΣgD∞h
309 Al2+ aluminum diatomic cation 2ΣgD∞h
310 BGa Boron Gallium 3ΣC∞v
311 AlGa Aluminum Gallium 3ΣC∞v
312 AlGa Aluminum Gallium 1ΣC∞v
313 Ga2 Gallium diatomic 3Piu 
314 HBBH Diborane(2) 3ΣGD∞h
315 LiBH4 Lithium borohydride 1A1C3v
316 B2H4 Diborane(4) D2d 1A1D2d
317 HBHHBH Diborane(4) C2V 1A1C2v
318 B2H6 Diborane 1AgD2h
319 B2H6+ Diborane cation   
320 Al2H6 dialane 1AGD2h
321 Ga2H6 digallane 1AGD2h
322 LiC Lithium Carbide 4ΣC∞v
323 BeC Beryllium Carbide 3Σ-C∞v
324 BeC Beryllium Carbide   
325 CaC Calcium monocarbide   
326 BC boron monocarbide 4Σ-C∞v
327 BC- boron monocarbide anion 3ΠuC∞v
328 BC- boron monocarbide anion 1Σg+C∞v
329 BC+ boron monocarbide cation 3ΣC∞v
330 BC+ boron monocarbide cation 1ΣC∞v
331 AlC Aluminum carbide 4ΣC∞v
332 BSi Boron silicide 4ΣC∞v
333 BSi Boron silicide 2ΣC∞v
334 C2 Carbon diatomic 1Σg+D∞h
335 C2 Carbon diatomic 3ΠuD∞h
336 C2- carbon diatomic anion 2ΣgD∞h
337 C2+ carbon diatomic cation 4ΣgD∞h
338 C2+ carbon diatomic cation 2ΠD∞h
339 SiC silicon monocarbide 3ΣC∞v
340 SiC silicon monocarbide 1ΣC∞v
341 SiC- silicon monocarbide anion 2ΣgC∞v
342 SiC+ silicon monocarbide cation 2ΠC∞v
343 Si2 Silicon diatomic 3ΣgD∞h
344 Si2 Silicon diatomic 1ΣgD∞h
345 Si2- silcon diatomic anion 2ΣgD∞h
346 Si2+ silcon diatomic cation 2ΠD∞h
347 GeC Germanium monocarbide 1ΣC∞v
348 GeC Germanium monocarbide   
349 SiGe Silicon Germanium   
350 Ge2 Germanium diatomic 3ΣgD∞h
351 C2H Ethynyl radical 2ΣC∞v
352 C2H- Ethynyl anion 1ΣC∞v
353 C2H+ Ethynyl cation 3ΠC∞v
354 C2H+ Ethynyl cation 1ΣC∞v
355 C2H2 Acetylene 1ΣgD∞h
356 C2H2+ acetylene cation 2ΠuD∞h
357 C2H2+ acetylene cation   
358 CCH2 vinylidene 1A1C2v
359 CCH2 vinylidene 3B2C2v
360 H2CC- vinylidene anion   
361 HCCH- acetylene anion   
362 HCCH- acetylene anion   
363 Si2H2 disilyne   
364 Si2H2 disilyne   
365 Si2H2 disilyne   
366 Si2H2 disilyne   
367 CH3Li methyl lithium 1A1C3v
368 CH2BH methyleneborane 1A1C2v
369 C2H3 vinyl 2A'Cs
370 C2H3- vinyl anion 1A'Cs
371 C2H3+ vinyl cation 1A1C2V bridging H
372 C2H3+ vinyl cation 1A1C2V HCCH2
373 C2H4 Ethylene 1AgD2h
374 C2H4- Ethylene anion 2AgC2h
375 C2H4+ Ethylene cation 2B3uD2h
376 C2H4+ Ethylene cation 2B3D2
377 CH3CH methylmethylene 3A"Cs
378 CH2SiH2 silaethylene 1A1C2v
379 Si2H4 Disilene   
380 Si2H4 Disilene   
381 Si2H4 Disilene   
382 CH3BH2 methylborane 1A'Cs
383 C2H5 Ethyl radical 2A'Cs
384 C2H5- Ethyl anion 1A'Cs
385 C2H5+ Ethyl cation 1A1C2v
386 C2H6 Ethane 1A1gD3d
387 C2H6 Ethane 1A1'D3h
388 C2H6+ ethane cation 2BgC2h
389 Si2H6 disilane 1EuD3d
390 GeH3CH3 methyl germane 1A1C3v
391 C2H7+ Ethane, protonated 1AC2
392 LiN Lithium Nitride 3ΣC∞v
393 LiN Lithium Nitride 1ΣC∞v
394 LiN+ Lithium Nitride cation 4ΣC∞v
395 LiP Lithium monophosphide   
396 LiP Lithium monophosphide   
397 BeN Beryllium mononitride 4ΣC∞v
398 BeN Beryllium mononitride 2ΠC∞v
399 BeN- Beryllium mononitride anion 1ΣC∞v
400 BeN+ Beryllium mononitride cation 3ΣC∞v
401 BeN+ Beryllium mononitride cation 1ΣC∞v
402 MgN Magnesium Nitride   
403 MgN Magnesium Nitride   
404 BN- boron nitride anion 2ΣC∞v
405 AlN- aluminum mononitride anion 2ΣC∞v
406 AlN+ aluminum mononitride cation 2ΠC∞v
407 BP Boron monophosphide 3ΠC∞v
408 BP Boron monophosphide 1ΣC∞v
409 AlP Aluminum monophosphide 3ΣC∞v
410 AlP Aluminum monophosphide 3ΠC∞v
411 AlP Aluminum monophosphide 1ΣC∞v
412 GaN Gallium mononitride 3ΠC∞v
413 GaN Gallium mononitride 1ΣC∞v
414 GaP Gallium monophosphide 3ΣC∞v
415 GaP Gallium monophosphide 1ΣC∞v
416 GaAs Gallium arsenide 3Π 
417 GaAs Gallium arsenide 1Σ 
418 BN boron nitride 3ΠC∞v
419 BN boron nitride 1ΣC∞v
420 BN+ boron nitride cation 2ΠC∞v
421 AlN Aluminum nitride 3ΠiC∞v
422 AlN Aluminum nitride 1ΣC∞v
423 CN Cyano radical 2ΣC∞v
424 CN- cyanide anion 1ΣC∞v
425 CN+ Cyano cation 1ΣC∞v
426 CP Carbon monophosphide 2ΣC∞v
427 CP- carbon monophosphide anion 1ΣC∞v
428 CP+ carbon monophosphide cation 3ΣC∞v
429 CP+ carbon monophosphide cation 1ΣC∞v
430 SiN Silicon nitride 2ΣC∞v
431 SiN- silicon mononitride anion 1ΣC∞v
432 SiN+ silicon mononitride cation 3ΠC∞v
433 SiP Silicon monophosphide 2ΠC∞v
434 SiP- Silicon monophosphide anion 1ΣC∞v
435 SiP+ Silicon monophosphide cation 3ΣC∞v
436 SiP+ Silicon monophosphide cation 1ΣC∞v
437 N2 Nitrogen diatomic 1ΣgD∞h
438 N2 Nitrogen diatomic   
439 N2- nitrogen diatomic anion 2ΠgD∞h
440 N2+ diatomic nitrogen cation 2ΣgD∞h
441 PN Phosphorus mononitride 1ΣC∞v
442 PN- phosphorus nitride anion 2ΠC∞v
443 PN+ phosphorus nitride cation 2ΠC∞v
444 P2 Phosphorus diatomic 1ΣgD∞h
445 P2- phosphorus diatomic anion 2ΠgD∞h
446 P2+ phosphorus diatomic cation 2ΠUD∞h
447 AsN Arsenic mononitride 1ΣC∞v
448 AsP Arsenic monophosphide 1ΣC∞v
449 As2 Arsenic diatomic 1ΣgD∞h
450 HNB hydrogen nitrogen boron 2ΣC∞v
451 HNC hydrogen isocyanide 1ΣC∞v
452 HCN Hydrogen cyanide 1ΣC∞v
453 HCN- Hydrogen cyanide anion 2A'Cs
454 HCN+ hydrogen cyanide cation 2ΠC∞v
455 HNC+ hydrogen isocyanide cation   
456 HCP+ Phosphaethyne cation   
457 NNH+ Dinitrogen monohydride cation 1ΣC∞v
458 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
459 LiNH2 lithium amide   
460 HBNH Boranimine 1ΣC∞v
461 CNH2 Aminomethylidyne radical 2B2C2v
462 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
463 H2CN Dihydrogen cyanide radical 2B2C2v
464 H2CN+ hydrocyanonium cation 1A1C2v
465 HCNH methyleneazane 2A'CS cis
466 HCNH methyleneazane 2A'CS trans
467 HCNH+ N-protonated HCN 1ΣC∞v
468 H2NN Isodiazene   
469 N2H2 (E)-diazene 1AgC2h
470 N2H2 (Z)-Diazene 1A1C2v
471 N2H2+ trans-diazene cation 2AGC2h
472 CH2NH Methanimine 1A'Cs
473 CH2NH+ Methanimine cation   
474 CHNH2 aminomethylene   
475 CHNH2+ Aminocarbene cation   
476 CH2PH Phosphaethene 1A'Cs
477 BH2NH2 Boranamine   
478 CH2NH2+ methyleneamine cation 1A1C2v
479 N2H4 Hydrazine 1AC2
480 N2H4+ hydrazine cation 2AGC2h
481 CH3NH2 methyl amine 1A'Cs
482 CH3NH2+ methyl amine cation 2A'Cs
483 SiH3NH2 Silane, amino   
484 N2H5+ protonated hydrazine 1A'Cs
485 BH3PH3 borane phosphine   
486 BH3NH3 borane ammonia 1A1C3v
487 CH3NH3 methyl ammonium radical 2A1C3v
488 CH3NH3+ protonated methylamine 1A1C3v
489 CH3PH3+ methyl phosphine, protonated 1A1C3v
490 NH3NH3 Ammonia Dimer 1AgC2h
491 N2H7+ ammonia ammonium dimer   
492 LiO lithium oxide 2ΣC∞v
493 LiO- lithium oxide anion 1ΣC∞v
494 LiO- lithium oxide anion 3ΣC∞v
495 LiO+ lithium oxide cation 3ΣC∞v
496 LiO+ lithium oxide cation 1ΣC∞v
497 LiS Lithium monosulfide 2ΠC∞v
498 LiS+ Lithium sulfide cation 3ΣC∞v
499 NaO sodium monoxide 2ΣC∞v
500 NaO- sodium oxide anion 1ΣC∞v
501 NaO+ sodium oxide cation 3ΣC∞v
502 NaS Sodium sulfide 2ΠC∞v
503 LiSe Lithium monoselenide   
504 BeO beryllium oxide 1ΣC∞v
505 BeO- Beryllium monoxide anion 2ΣC∞v
506 BeO+ Beryllium monoxide cation 2ΠC∞v
507 BeS beryllium sulfide 1ΣC∞v
508 MgO magnesium oxide 1Σ+C∞v
509 MgO- magnesium oxide anion 2ΣC∞v
510 MgO+ magnesium oxide cation 2ΠC∞v
511 CaO Calcium monoxide 1ΣC∞v
512 MgS magnesium sulfide 1ΣC∞v
513 MgS- magnesium sulfide anion 2ΣC∞v
514 MgS+ magnesium sulfide cation 2ΠC∞v
515 CaS Calcium sulfide 1ΣC∞v
516 ZnO zinc monoxide 1ΣC∞v
517 ZnS Zinc sulfide 1Σ+C∞v
518 BeS- Beryllium monosulfide anion 2ΣC∞v
519 BeS+ Beryllium monosulfide cation 2ΠC∞v
520 BO boron monoxide 2ΣC∞v
521 BO- boron monoxide anion 1ΣC∞v
522 AlO Aluminum monoxide 2ΣC∞v
523 AlO- Aluminum monoxide anion 1ΣC∞v
524 AlO+ aluminum monoxide cation 1ΣC∞v
525 BS boron sulfide 2ΣC∞v
526 BS- boron monosulfide anion 1ΣC∞v
527 BS+ boron monosulfide cation 1ΣC∞v
528 AlS Aluminum sulfide 2ΣC∞v
529 AlS- aluminum monosulfide anion 1ΣC∞v
530 AlS+ aluminum monosulfide cation 1ΣC∞v
531 ScO Scandium monoxide 2ΣC∞v
532 GaO Gallium monoxide 2ΣC∞v
533 GaS Gallium monosulfide   
534 BO+ boron monoxide cation 1ΣC∞v
535 CO Carbon monoxide 1ΣC∞v
536 CO Carbon monoxide 3ΠC∞v
537 CO- carbon monoxide anion 2ΠC∞v
538 CO+ carbon monoxide cation 2ΣC∞v
539 CS carbon monosulfide 1ΣC∞v
540 CS- carbon monosulfide anion 2ΠC∞v
541 CS+ carbon monosulfide cation 2ΣC∞v
542 SiO Silicon monoxide 1ΣC∞v
543 SiO- silicon monoxide anion 2ΠC∞v
544 SiO+ silicon monoxide cation 2ΣC∞v
545 SiS silicon monosulfide 1ΣC∞v
546 SiS- silicon monosulfide anion 2ΠC∞v
547 SiS+ silicon monosulfide cation 2ΣC∞v
548 TiO Titanium monoxide 3ΔC∞v
549 CSe Carbon monoselenide 1ΣC∞v
550 CSe- Carbon monoselenide anion 2ΠC∞v
551 CSe+ Carbon monoselenide cation 2ΣC∞v
552 GeO Germanium monoxide 1ΣC∞v
553 GeO+ Germanium monoxide cation 2ΣC∞v
554 GeS Germanium monosulfide 1ΣC∞v
555 SiSe Silicon Monoselenide   
556 SiSe+ Silicon Monoselenide cation   
557 GeSe Germanium monoselenide   
558 NO Nitric oxide 2ΠC∞v
559 NO- nitric oxide anion 3ΣC∞v
560 NO- nitric oxide anion 1ΔC∞v
561 NO+ nitric oxide cation 1ΣC∞v
562 NS Mononitrogen monosulfide 2ΠC∞v
563 NS- nitrogen sulfide anion 3ΣC∞v
564 NS- nitrogen sulfide anion 1ΣC∞v
565 NS+ nitrogen sulfide cation 1ΣC∞v
566 PO Phosphorus monoxide 2ΠC∞v
567 PO- phosphorus monoxide anion 3ΣC∞v
568 PO+ phosphorus monoxide cation 1ΣC∞v
569 PS phosphorus sulfide 2ΣC∞v
570 PS- phosphorus monosulfide anion 3ΣC∞v
571 PS- phosphorus monosulfide anion 1ΣC∞v
572 PS+ phosphorus monosulfide cation 1ΣC∞v
573 VO Vanadium monoxide 4Σ- 
574 AsO Arsenic monoxide 2ΠC∞v
575 NSe Nitrogen monoselenide 2ΠC∞v
576 AsS Arsenic monosulfide 2ΠC∞v
577 PSe Phosphorus monoselenide 2ΠC∞v
578 AsSe Arsenic monoselenide 2ΠC∞v
579 O2 Oxygen diatomic 3ΣgD∞h
580 O2 Oxygen diatomic 1ΔgD∞h
581 O2- oxygen diatomic anion 2ΠD∞h
582 O2-- dioxygen dianion   
583 O2+ diatomic oxygen cation 2ΠgD∞h
584 SO Sulfur monoxide 3ΣC∞v
585 SO Sulfur monoxide 1ΣC∞v
586 SO- sulfur monoxide anion 2ΠC∞v
587 SO+ sulfur monoxide cation 2ΠC∞v
588 S2 Sulfur diatomic 3ΣgD∞h
589 S2 Sulfur diatomic 1ΣD∞h
590 S2- sulfur diatomic anion 2ΠD∞h
591 S2+ sulfur diatomic cation 2ΠD∞h
592 SeO Selenium monoxide 3ΣC∞v
593 SeO Selenium monoxide 1?C∞v
594 SeO- selenium monoxide anion 2ΠC∞v
595 SeO+ selenium monoxide cation 2ΠC∞v
596 SeS Selenium monosulfide 3ΣC∞v
597 SeS- selenium monosulfide anion 2ΠC∞v
598 SeS+ selenium monosulfide cation 2ΠC∞v
599 Se2 Selenium diatomic 3ΣgD∞h
600 Se2 Selenium diatomic 1Σg+D∞h
601 Se2- selenium diatomic anion 2ΠD∞h
602 Se2+ selenium diatomic cation 2ΠgD∞h
603 LiOH lithium hydroxide 1ΣC∞v
604 BeOH beryllium monohydroxide 2A'Cs
605 BeOH beryllium monohydroxide 2ΣC∞v
606 MgOH magnesium hydroxide 2A'Cs
607 HBO Boron hydride oxide 1ΣC∞v
608 HBS hydrogen boron sulfide 1ΣC∞v
609 COH Hydroxymethylidyne   
610 COH+ Carbon Monoxide, protonated 1ΣC∞v
611 HCO Formyl radical 2A'Cs
612 HCO- formyl anion 1A'Cs
613 HCO+ Formyl cation 1ΣC∞v
614 HCS Thioformyl radical 2A'Cs
615 HCS- Thioformyl anion 1A'Cs
616 HCS+ Thioformyl cation 1ΣC∞v
617 HNO Nitrosyl hydride 1A'Cs
618 HNO- Nitrosyl hydride anion 2A"Cs
619 HNO+ Nitrosyl hydride cation 2A'Cs
620 NOH Hydroxyimidogen 3A"Cs
621 NOH+ O-protonated nitric oxide 2A'Cs
622 HNS Sulfur imide 1A'Cs
623 HNS- Sulfur imide anion 2ACs
624 HO2 Hydroperoxy radical 2A"Cs
625 HO2- Hydroperoxy anion 1A'Cs
626 HO2+ Hydroperoxy cation 3A"Cs
627 HO2+ Hydroperoxy cation 1A'Cs
628 HSO+ Sulfur Monoxide, S-protonated   
629 SOH Sulfur Hydroxide   
630 SOH+ Sulfur Monoxide, protonated   
631 HS2 Thiosulfeno radical 2A"Cs
632 H2CO Formaldehyde 1A1C2v
633 H2CO- formaldehyde anion 2A'Cs
634 H2CO- formaldehyde anion   
635 H2CO+ formaldehyde cation 2B2C2v
636 HOCH hydroxycarbene 1A'CS trans
637 HOCH hydroxycarbene 1A'CS cis
638 H2CS Thioformaldehyde 1A1C2v
639 H2CS- thioformaldehyde anion   
640 H2CS- thioformaldehyde anion   
641 H2CS+ thioformaldehyde cation 2B2C2v
642 H2CSe Selenoformaldehyde   
643 H2NO nitroxide 2B1C2v
644 H2NO nitroxide 2A'Cs
645 H2O2 Hydrogen peroxide 1AC2
646 H2O2 Hydrogen peroxide 1AgC2h
647 H2O2+ Hydrogen peroxide cation 2BgC2h
648 H2O2+ Hydrogen peroxide cation 2A1C2v
649 H2OO water oxide   
650 HOSH hydrogen thioperoxide   
651 H2S2 Disulfane 1AC2
652 H2S2+ hydrogen disulfide cation 2BgC2h
653 H2Se2 hydrogen diselenide   
654 CH2OH Hydroxymethyl radical 2AC1
655 CH2OH+ hydroxymethyl cation 1A'Cs
656 CH3O- methoxy anion 1A1C3v
657 CH3O+ Methoxy cation 3A1C3v
658 H2CSH+ Thioformaldehyde, protonated 1A'Cs
659 NH2OH hydroxylamine 1A'Cs
660 NH2OH+ Hydroxylamine cation   
661 NH3O Ammonia Oxide 1A1C3v
662 H2POH Phosphinous acid 1A1'CS trans
663 H2POH Phosphinous acid 1A1'CS cis
664 H3PO Phosphine oxide 1A1C3v
665 NH2SH Thiohydroxylamine   
666 NH2SH Thiohydroxylamine   
667 NH3S sulfidoazane   
668 H3O2+ hydrogen peroxide, protonated 1A'Cs
669 CH3OH Methyl alcohol 1A'Cs
670 CH3OH- Methyl alcohol anion 2A'CS eclipsed
671 CH3OH+ Methyl alcohol cation 2A"Cs
672 CH3OH+ Methyl alcohol cation 2AC1
673 CH3SH Methanethiol 1A'Cs
674 CH3SH+ Methanethiol cation 2A"Cs
675 SiH3OH silanol   
676 NH2OH2+ protonated hydroxylamine   
677 NH3OH+ N-protonated hydroxylamine   
678 H2OH2O water dimer 1A'Cs
679 CH3OH2+ Methanol, protonated 1A'Cs
680 CH3SH2+ protonated methylsulfide 1A'Cs
681 H5O2+ Dihydroxonium ion 1AC2
682 LiF lithium fluoride 1ΣC∞v
683 LiCl lithium chloride 1ΣC∞v
684 LiCl- lithium chloride anion 2ΣC∞v
685 LiCl+ lithium chloride cation 2ΠC∞v
686 NaF sodium fluoride 1ΣC∞v
687 NaF- sodium fluoride anion 2ΣC∞v
688 NaF+ sodium fluoride cation 2ΣC∞v
689 NaCl Sodium Chloride 1ΣC∞v
690 NaCl- sodium chloride anion 2ΣC∞v
691 NaCl+ sodium chloride cation 2ΠC∞v
692 LiBr Lithium Bromide 1ΣC∞v
693 LiBr- lithium bromide anion 2ΣC∞v
694 LiBr+ lithium bromide cation 2ΠC∞v
695 NaBr Sodium Bromide 1ΣC∞v
696 NaBr- sodium bromide anion 2ΣC∞v
697 NaBr+ sodium bromide cation 2ΠC∞v
698 LiF- lithium fluoride anion 2ΣC∞v
699 LiF+ lithium fluoride cation 2ΠC∞v
700 BeF Beryllium monofluoride 2ΣC∞v
701 BeF- Beryllium monofluoride anion 1ΣC∞v
702 BeF+ Beryllium monofluoride cation 1ΣC∞v
703 BeCl beryllium monochloride 2ΣC∞v
704 MgF Magnesium monofluoride 2ΣC∞v
705 MgF- magnesium fluoride anion 1ΣC∞v
706 MgF+ magnesium fluoride cation 1ΣC∞v
707 MgCl magnesium monochloride 2ΣC∞v
708 MgCl- magnesium monochloride anion 1ΣC∞v
709 MgCl+ magnesium monochloride cation 1ΣC∞v
710 TiCl Titanium Monochloride 4ΣC∞v
711 ZnF Zinc monofluoride 2ΣC∞v
712 CaBr Calcium monobromide   
713 BeCl- beryllium monochloride anion 1ΣC∞v
714 BeCl+ beryllium monochloride cation 1ΣC∞v
715 BF Boron monofluoride 1ΣC∞v
716 BF- Boron monofluoride anion 2ΠC∞v
717 BF+ Boron monofluoride cation 2ΣC∞v
718 AlF Aluminum monofluoride 1Σ+C∞v
719 AlF- Aluminum monofluoride anion 2ΠC∞v
720 AlF+ Aluminum monofluoride cation 2ΣC∞v
721 BCl boron monochloride 1ΣC∞v
722 BCl- boron monochloride anion 2ΠC∞v
723 BCl+ boron monochloride cation 2ΣC∞v
724 AlCl Aluminum monochloride 1ΣC∞v
725 AlCl- aluminum monochloride anion 2ΠC∞v
726 AlCl+ aluminum monochloride cation 2ΣC∞v
727 ScF Scandium monofluoride 1ΣC∞v
728 BBr Boron monobromide 1ΣC∞v
729 GaF Gallium monofluoride 1ΣC∞v
730 GaF+ Gallium monofluoride cation 2ΣC∞v
731 AlBr Aluminum monobromide   
732 GaCl Gallium monochloride 1ΣGC∞v
733 GaCl+ Gallium monochloride cation 2ΣC∞v
734 GaBr Gallium monobromide   
735 CF Fluoromethylidyne 2ΠC∞v
736 CF- carbon monofluoride anion 3ΣC∞v
737 CF- carbon monofluoride anion 1ΣC∞v
738 CF+ carbon monofluoride cation 1ΣC∞v
739 CCl carbon monochloride 2ΠC∞v
740 CCl- carbon monochloride anion 3ΣC∞v
741 CCl+ carbon monochloride cation 1ΣC∞v
742 SiF silicon monofluoride 2ΠC∞v
743 SiF- silicon monofluoride anion 3ΣC∞v
744 SiF+ silicon monofluoride cation 1ΣC∞v
745 SiCl Clorosilylidyne 2ΠC∞v
746 SiCl- silicon monochloride anion 3ΣC∞v
747 SiCl+ silicon monochloride cation 1ΣC∞v
748 CBr Carbon monobromide 2ΠC∞v
749 GeF Germanium monofluoride 2ΠC∞v
750 GeF+ Germanium monofluoride cation 1ΣC∞v
751 GeCl Germanium monochloride 2ΠC∞v
752 GeCl+ Germanium monochloride cation   
753 SiBr Silicon monobromide 2ΠC∞v
754 SiBr+ Silicon monobromide cation   
755 NF nitrogen fluoride 3ΣC∞v
756 NF nitrogen fluoride 1ΣC∞v
757 NF- nitrogen monofluorine anion 2ΠC∞v
758 NF+ nitrogen monofluoirde cation 2ΠC∞v
759 NCl nitrogen monochloride 3ΣC∞v
760 NCl nitrogen monochloride 1ΣC∞v
761 NCl- nitrogen monochloride anion 2ΠC∞v
762 NCl+ nitrogen monochloride cation 2ΠC∞v
763 PF phosphorus monofluoride 3ΣC∞v
764 PF phosphorus monofluoride 1ΔC∞v
765 PF- phosphorus monofluoride anion 2ΠC∞v
766 PF+ phosphorus monofluoride cation 2ΠC∞v
767 PCl phosphorus chloride 3ΣC∞v
768 PCl phosphorus chloride 1ΣC∞v
769 PCl- phosphorus monochloride anion 2ΠC∞v
770 PCl+ phosphorus monochloride cation 2ΠC∞v
771 AsF Arsenic monofluoride 3ΣC∞v
772 AsF Arsenic monofluoride 1ΔC∞v
773 NBr nitrogen monobromide 3Σ-C∞v
774 AsCl Arsenic monochloride 3ΣC∞v
775 PBr Phosphorus monobromide   
776 FO Oxygen monofluoride 2ΠC∞v
777 FO- flourine oxide anion 1ΣC∞v
778 FO+ fluorine monoxide cation 3ΣC∞v
779 ClO Monochlorine monoxide 2ΠC∞v
780 ClO- chlorine monoxide anion 1ΣC∞v
781 ClO+ chlorine monoxide cation 3ΣC∞v
782 ClO+ chlorine monoxide cation 1ΣC∞v
783 SF Monosulfur monofluoride 2ΠC∞v
784 SF- sulfur monofluoride anion 1ΣC∞v
785 SF+ sulfur monofluoride cation 3ΣC∞v
786 SF+ sulfur monofluoride cation 1ΣC∞v
787 SCl sulfur monochloride 2ΠC∞v
788 SCl- sulfur monochloride anion 1ΣC∞v
789 SCl+ sulfur monochloride cation 3ΣgC∞v
790 SCl+ sulfur monochloride cation 1ΣC∞v
791 BrO Bromine monoxide 2ΠC∞v
792 BrO- Bromine monoxide anion 1ΣC∞v
793 BrO+ Bromine monoxide cation   
794 SeF Selenium monofluoride 2ΠC∞v
795 SBr Sulfur monobromide radical   
796 SBr+ Sulfur monobromide cation   
797 SeCl Selenium monochloride 2ΠC∞v
798 SeBr Selenium monobromide   
799 BrCl Bromine monochloride 1ΣC∞v
800 F2 Fluorine diatomic 1ΣgD∞h
801 F2- flourine diatomic anion 2ΣuD∞h
802 F2+ flourine diatomic cation 2ΠgD∞h
803 ClF Chlorine monofluoride 1Σ+C∞v
804 ClF- clorine monofluoride anion 2ΣC∞v
805 ClF+ clorine monofluoride cation 2ΠC∞v
806 Cl2 Chlorine diatomic 1ΣgD∞h
807 Cl2- chlorine diatomic anion 2ΣuD∞h
808 Cl2+ chlorine diatomic cation 2ΠgD∞h
809 BrF Bromine monofluoride 1ΣC∞v
810 BrF- bromine fluoride anion 2ΣC∞v
811 BrF+ bromine fluoride cation 2ΠC∞v
812 BrCl- bromine chloride anion 2ΣC∞v
813 BrCl+ bromine chloride cation 2ΠC∞v
814 Br2 Bromine diatomic 1ΣgD∞h
815 Br2- bromine diatomic anion 2ΣuD∞h
816 Br2+ bromine diatomic cation 2ΠgD∞h
817 HCF Fluoromethylene 1A'Cs
818 HCF Fluoromethylene 3A"Cs
819 HCCl Chloromethylene 1A'Cs
820 HCCl Chloromethylene 3A"Cs
821 HSiF fluorosilylene   
822 HSiCl Chlorosilylene   
823 HSiBr monobromosilylene   
824 CHBr bromomethylene 1A'Cs
825 CHBr bromomethylene 3A"Cs
826 HOF Hypofluorous acid 1A'Cs
827 HOCl hypochlorous acid 1A'Cs
828 HOCl+ hypochlorous acid cation   
829 HOBr Hypobromous acid 1A'Cs
830 HOBr+ Hypobromous acid cation 2A"Cs
831 F2H+ Fluorine, protonated 1A'Cs
832 FHF- Hydrogen difluoride anion 1ΣgD∞h
833 ClFH+ Chlorine fluoride, F-protonated   
834 FClH+ Chlorine fluoride, Cl-protonated   
835 Cl2H+ Chlorine, protonated 1A'Cs
836 CH2Br bromomethyl radical 2A'Cs
837 CH2Br bromomethyl radical   
838 CH2F fluoromethyl radical 2ACs
839 CH2F+ fluoromethyl cation   
840 CH2Cl+ chloromethyl cation   
841 CH2Cl chloromethyl radical 2A'Cs
842 CH2Cl chloromethyl radical 2B1C2v
843 NH2F monofluoroamine 1A'Cs
844 NH2Cl chloramine 1A'Cs
845 CH3F+ methyl fluoride cation   
846 CD3F methylfluoride-d3 1A1C3v
847 CH3F Methyl fluoride 1A1C3v
848 CD3Cl methyl chloride d3 1A1C3v
849 CH3Cl Methyl chloride 1A1C3v
850 SiH3F monofluorosilane 1A1C3v
851 SiH3Cl chlorosilane 1A1C1
852 CH3Br methyl bromide 1A1C3v
853 GeH3F monofluorogermane   
854 GeH3Cl monochlorogermane   
855 SiH3Br bromosilane 1A1C3v
856 NH3Cl+ protonated monochloroammonia   
857 CH3ClH+ methyl chloride, protonated   
858 NH4Cl Ammonium chloride   
859 LiNe+ Lithium Neon cation   
860 Ne2 Neon diatomic 1ΣgD∞h
861 Ne2+ Neon diatomic cation 2ΣuD∞h
862 Ar2 Argon diatomic 1SgD∞h
863 Ar2+ Argon diatomic cation 2ΣuD∞h
864 Li3 Lithium trimer 2B2C2v
865 Li3+ Lithium trimer cation 1A1'D3h
866 C3 carbon trimer 1ΣgD∞h
867 C3 carbon trimer 1A1C2v
868 SiC2 Silicon dicarbide   
869 C3H3 cyclopropenyl radical 2A'Cs
870 C3H3+ Propargyl cation 1A1C2v
871 C3H4 cyclopropene 1A1C2v
872 CH2CCH2 allene 1A1D2d
873 CH3CCH propyne 1A'C3v
874 C3H5 Allyl radical 2A2C2v
875 C3H5 Allyl radical 2A"Cs
876 C3H5+ Allyl cation 1A1C2v
877 CH3CHCH 1-propenyl radical 2A'Cs
878 C3H6 Cyclopropane 1A1'D3h
879 CH2CHCH3 Propene 1A'Cs
880 C3H7 n-Propyl radical 2A"C1
881 C3H7+ cyclopropane, protonated   
882 CH3CHCH3 Isopropyl radical 2AC2
883 CH3CHCH3+ Isopropyl cation 1AC2
884 C3H8 Propane 1A1C2v
885 Si3H8 trisilane   
886 LiCN lithium cyanide 1ΣC*V LiCN
887 LiCN lithium cyanide 1A'Cs
888 LiCN lithium cyanide 1ΣC*V LiNC
889 NaCN Sodium Cyanide 1ΣC∞v
890 NaCN Sodium Cyanide 1ACs
891 NaCN Sodium Cyanide 1ΣC∞v
892 ZnCN Zinc monocyanide 2ΣC∞v
893 ZnNC Zinc isocyanide 2ΣC∞v
894 AlCN Aluminum monocyanide   
895 AlNC Aluminum isocyanide   
896 CN2 3H-Diazirin-3-ylidene 1A1C2v
897 CNN Diazocarbene   
898 NCN Cyanoimidogen 3ΣgD∞h
899 NCN Cyanoimidogen 1ΣgD∞h
900 N3 azide radical 2ΠgD∞h
901 N3- azide anion 1ΣGD∞h
902 N3+ azide cation 3ΣgD∞h
903 N3+ azide cation 3ΣC∞v
904 HCCN cyanomethylene 3A"Cs
905 HCCN cyanomethylene 3ΣC∞v
906 HCCN cyanomethylene   
907 HN3 hydrogen azide 1A'Cs
908 HN3+ Hydrazoic acid cation   
909 HNCNH diiminomethane 1AC2
910 CH2N2 diazirine 1A1C2v
911 CH2NN diazomethane 1A1C2v
912 NH2CN cyanamide 1A1C2v
913 HNNNH+ 1,2-Triazadienium   
914 NH2NN+ hydrazoic acid, protonated   
915 CH3CN Acetonitrile 1A1C3v
916 CH3CN- acetonitrile anion 2EC3v
917 CH3CN- acetonitrile anion 2A'Cs
918 CH3CN+ Acetonitrile cation 2A"Cs
919 CHNCH2 2H-Azirine   
920 CHNHCH 1H-Azirine   
921 H2CCNH Ethenimine   
922 H2CNCH methyleneaminomethylene   
923 HCCNH2 Ethynamine   
924 HCNCH2+ 2H-Azirine cation   
925 HNCNH2+ diiminomethane, protonated 1A'Cs
926 NCNH3+ Cyanamide, protonated 1A1C3v
927 NH2CNH+ cyanamide, cn protonated   
928 NH3CN+ cyanamide, amine protonated   
929 CH2CHNH vinylazine 2A"CS cis
930 CH2CHNH vinylazine 2A"CS trans
931 CH3CHN methylmethaniminyl radical 2A'Cs
932 CH2NCH3 N-methylmethanimine 1A'Cs
933 CH3CHNH ethanimine 1A'CS NH down
934 C2H5NH+ Protonated Aziridine 1A1C2v
935 C2H6N+ aziridine, protonated 1A1C2v
936 NH2CH2NH2 diaminomethane 1A1C2v
937 CH3CH2NH2 Ethylamine   
938 CH3PHCH3 dimethylphosphine 1A'Cs
939 (CH3)2NH2+ dimethylammonium cation 1A1C2v
940 CH3CH2NH3+ ethylamine, protonated 1A'Cs
941 Li2O dilithium oxide 1ΣgD∞h
942 Li2O+ dilithium oxide cation 2ΠD∞h
943 Li2S dilithium sulfide 1ΣGD∞h
944 Li2S dilithium sulfide 1A1C2v
945 Na2O disodium monoxide 1ΣgLinear
946 Na2O disodium monoxide 1A1C2v
947 Na2S Sodium sulfide   
948 Na2S Sodium sulfide   
949 LiO2 Lithium dioxide   
950 NaO2 Sodium superoxide   
951 CCO Dicarbon monoxide 3ΣC∞v
952 CCO Dicarbon monoxide 1ΠC∞v
953 CNO- fulminate 1ΣC∞v
954 NCO isocyanato radical 2ΠC∞v
955 NCO- cyanate 1ΣC∞v
956 SCN thiocyanato radical 2ΠC∞v
957 BO2- Boron dioxide anion 1ΣgD∞h
958 BO2+ Boron dioxide cation 3ΣgD∞h
959 N2O Nitrous oxide 1ΣC∞v
960 N2O- Nitrous oxide anion 2A'Cs
961 N2O+ Nitrous oxide cation 2ΠC∞v
962 NNS Nitrogen sulfide 1ΣC∞v
963 PPO Phosphorus oxide phosphide 1ΣC∞v
964 CO2 Carbon dioxide 1ΣgD∞h
965 CO2- Carbon dioxide anion 2A1C2v
966 CO2+ Carbon dioxide cation 2ΠgD∞h
967 CO2+ Carbon dioxide cation 2ΠC∞v
968 OCS Carbonyl sulfide 1ΣC∞v
969 OCS+ Carbonyl sulfide cation 2ΠC∞v
970 SiO2 silicon dioxide 1ΣgD∞h
971 CS2 Carbon disulfide 1ΣgD∞h
972 CS2- Carbon disulfide anion 2A1C2v
973 CS2+ Carbon disulfide cation 2ΠD∞h
974 TiO2 Titanium dioxide 1A1C2v
975 SiS2 Silicon disulfide 1ΣGD∞h
976 GeO2 Germanium dioxide 1ΣgD∞h
977 OCSe Carbonyl selenide 1ΣC∞v
978 SCSe Carbon sulfide selenide   
979 GeS2 Germanium disulfide 1ΣGD∞h
980 CSe2 Carbon diselenide 1A1D∞h
981 NO2 Nitrogen dioxide 2A1C2v
982 NO2- Nitrogen dioxide anion 1A1C2v
983 NO2+ Nitrogen dioxide cation 1ΣGD∞h
984 NSO sulfinyl amidogen   
985 PO2 Phosphorus dioxide 2A1C2v
986 PO2- Phosphorus dioxide anion 1A1C2v
987 PO2+ Phosphorus dioxide cation 1ΣGD∞h
988 SNO Nitrogen oxide sulfide   
989 AsO2 Aresenic dioxide 2A1C2v
990 O3 Ozone 1A1Cs
991 O3- Ozone anion 2B1C2v
992 O3+ Ozone cation 2A1C2v
993 SO2 Sulfur dioxide 1A1C2v
994 SO2- Sulfur dioxide anion 2B1C2v
995 SO2+ Sulfur dioxide cation 2A1C2v
996 SSO Disulfur monoxide 1A'Cs
997 S3 Sulfur trimer 1A1C2v
998 S3 Sulfur trimer   
999 S3- Sulfur trimer anion 2B1C2v
1000 S3+ Sulfur trimer cation 2B2C2v
1001 SeO2 Selenium dioxide 1A1C2v
1002 SeO2+ Selenium dioxide cation 2A1C2v
1003 HCCO ketenyl radical 2ΠC∞v
1004 HCCO ketenyl radical 2A"Cs
1005 HCNO fulminic acid 1ΣC∞v
1006 HCNO fulminic acid 1A'Cs
1007 HNCS Isothiocyanic acid   
1008 HNCS Isothiocyanic acid   
1009 HSCN thiocyanic acid 1A'Cs
1010 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1011 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1012 HCOO formate neutral radical 2A'Cs
1013 HOCO Hydrocarboxyl radical 1A'cis
1014 HOCO Hydrocarboxyl radical 1A'trans
1015 HOCO+ Hydrocarboxyl cation 1A'Cs
1016 HNO2+ nitrous acid cation 2A'Cs
1017 O3H+ protonated ozone 1A'Cs
1018 O3H+ protonated ozone   
1019 SO2H+ protonated sulfur dioxide 1A'Cs
1020 C2H2O Oxirene 1A1C2v
1021 CH2CO Ketene 1A1C2v
1022 CH2CO+ Ketene cation 2B1C2v
1023 HCCOH ethynol 1A'Cs
1024 CH2CS Thioketene   
1025 Be(OH)2 Beryllium hydroxide   
1026 Be(OH)2 Beryllium hydroxide   
1027 Mg(OH)2 Magnesium dihydroxide 1AC2
1028 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1029 NH2NO Nitrosamide 1AC1
1030 H2COO Dioxymethyl radical 2A'Cs
1031 H2COO+ dioxymethyl cation 2A'Cs
1032 HCOOH Formic acid 1A'Cs
1033 HCOOH Formic acid   
1034 H2O3 Hydrogen trioxide 1AC2
1035 HSSSH trisulfane 1AC2
1036 HSSSH trisulfane 1A'Cs
1037 NaOCH3 Sodium methoxide 1A1C3v
1038 CH2BOH hydroxy(methylene)borane 1A'Cs
1039 BH3CO Borane carbonyl 1A1C3v
1040 CH3BO Borane, methyloxo- 1A1C3v
1041 CH2COH+ ketene, protonated   
1042 CH3CO Acetyl radical 2A'Cs
1043 CH3CO+ acetyl cation 1A1C3v
1044 CH2NOH formaldoxime 1A'Cs
1045 CH3NO nitrosomethane 1A'Cs
1046 CHONH2 formamide 1A'Planar
1047 CHONH2 formamide 1ANon-Planar
1048 CNOH3 1,2-oxaziridine 1AC1
1049 HOCHNH hydroxymethylimine 1A'CS H all up
1050 HOCHNH hydroxymethylimine 1A'CS OH down
1051 HOCHNH hydroxymethylimine 1A'CS CH up
1052 CHSNH2 thioformamide   
1053 NHCHSH Methanimidothioic acid   
1054 CH2OOH CH2OOH radical 2AC1
1055 CH3OO methylperoxy radical 2A"Cs
1056 CH3OO- methylperoxy anion 1A'Cs
1057 CH3OO+ methylperoxy cation 1A'Cs
1058 C2H4O Ethylene oxide 1A1C2v
1059 C2H4O+ ethylene oxide cation   
1060 CH3CHO Acetaldehyde 1A'Cs
1061 CH3CHO+ acetaldehyde cation   
1062 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1063 C2H4S Thiirane 1A1C2v
1064 CH2CHSH Ethenethiol   
1065 CH3CHS Thioacetaldehyde 1A'C1
1066 H2CONH2+ protonated formamide 1A'Cs
1067 NH2CHOH+ Formamide, O-protonated   
1068 CH2(OH)2 methanediol 1AC2
1069 CH3SSH Hydrogen methyl disulfide   
1070 HSCH2SH Methanedithiol   
1071 C2H4OH+ ethylene oxide, protonated 1A'Cs
1072 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1073 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1074 CH3CH2O Ethoxy radical 2A'Cs
1075 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1076 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1077 CH3OCH2 methoxymethyl radical 2AC1
1078 NH2CH2OH aminomethanol   
1079 CH3CH2SH ethanethiol 1A'Cs
1080 CH3CH2SH ethanethiol 1AC1
1081 CH3SCH3 Dimethyl sulfide 1A1C2v
1082 CH3SCH3+ dimethyl sulfide cation   
1083 CH3SeCH3 dimethylselenide 1A1C2v
1084 CuF2 Copper difluoride 2ΠgD∞h
1085 CNF iso cyanogen fluoride 1ΣC∞v
1086 FCN Cyanogen fluoride 1ΣC∞v
1087 ClCN chlorocyanogen 1ΣC∞v
1088 BrCN Cyanogen bromide 1ΣC∞v
1089 FBO Boron monofluoride monoxide   
1090 BeF2 Beryllium fluoride 1ΣgD∞h
1091 MgF2 Magnesium fluoride 1ΣgD∞h
1092 BeCl2 Beryllium chloride 1ΣgD∞h
1093 CaCl2 Calcium Chloride 1ΣgD∞h
1094 BeBr2 Beryllium bromide   
1095 CaBr2 Calcium dibromide   
1096 FCO Carbonyl fluoride 2A'Cs
1097 FCO+ Carbonyl fluoride cation 1ΣC∞v
1098 ClCO carbonyl monochloride 2A'Cs
1099 BF2 Boron difluoride radical 2A1C2v
1100 FNO Nitrosyl fluoride 1A'Cs
1101 ClNO Nitrosyl chloride 1A'Cs
1102 FNS Thionitrosyl fluoride 1A'Cs
1103 FSN Thiazyl fluoride 1A'Cs
1104 OPCl Phosphorus oxychloride   
1105 BrNO Nitrosyl bromide 1A'Cs
1106 CF2 Difluoromethylene 1A1D∞h
1107 CF2 Difluoromethylene 3B1C2v
1108 CF2- Difluoromethylene anion 2B1C2v
1109 CF2+ Difluoromethylene cation 2A1C2v
1110 CFCl chlorofluoromethylene 1A'Cs
1111 SiF2 Silicon difluoride 1A1C2v
1112 SiF2 Silicon difluoride 3B1C2v
1113 SiF2+ Silicon difluoride cation 2A1C2v
1114 CCl2 dichloromethylene 1A1C2v
1115 CCl2- dichloromethylene anion 2B1C2v
1116 CCl2+ dichloromethylene cation 2A1C2v
1117 SiCl2 Dichlorosilylene 1A1C2v
1118 GeF2 Germanium difluoride 1A1C2v
1119 GeCl2 Germanium dichloride 1A1C2v
1120 CBr2 dibromomethylene 1A1C2v
1121 CBr2 dibromomethylene 3B1C2v
1122 FOO Dioxygen monofluoride radical 2A"Cs
1123 FOO+ Fluorine dioxide cation   
1124 ClOO+ chloroperoxy cation 1A'Cs
1125 OClO Chlorine dioxide 2B1D∞h
1126 OClO- Chlorine dioxide anion 1A'Cs
1127 OClO+ Chlorine dioxide cation 1A1C2v
1128 ClSO Sulfur chloride oxide 2A"Cs
1129 BrOO Bromine dioxide   
1130 OBrO Bromine dioxide radical 2B1C2v
1131 NF2+ Difluoroamino cation 1A1C2v
1132 PF2 Phosphorus difluoride   
1133 PF2+ Phosphorus difluoride cation   
1134 FClO chlorosyl fluoride 1A'Cs
1135 F2O Difluorine monoxide 1A1C2v
1136 ClOF Chlorine hypofluorite 1A'Cs
1137 SF2 sulfur difluoride 1A1C2v
1138 SF2- sulfur difluoride anion 2A'Cs
1139 SF2- sulfur difluoride anion 2ΠD∞h
1140 SF2+ sulfur difluoride cation 2B1C2v
1141 Cl2O Dichlorine monoxide 1A1C2v
1142 SCl2 Sulfur dichloride 1A1C2v
1143 SeF2 Selenium difluoride   
1144 BrOCl Bromine hypochlorite 1A'Cs
1145 SeCl2 Selenium Dichloride   
1146 SBr2 Sulfur dibromide   
1147 SeBr2 Selenium dibromide   
1148 BrOBr Bromine oxide 1A1C2v
1149 F3- trifluoride anion 1ΣgD∞h
1150 Cl3- trichloride anion 1ΣgD∞h
1151 Br3- tribromide anion   
1152 SFCl Sulfur chloride fluoride   
1153 HCCF Fluoroacetylene 1ΣC∞v
1154 HCCCl Chloroacetylene 1ΣC∞v
1155 HCCBr bromoacetylene 1ΣC∞v
1156 HFCO+ formyl fluoride cation 2A'Cs
1157 COHCl Formyl chloride 1A'Cs
1158 COHBr Formyl bromide 1A'Cs
1159 CHCl2 dichloromethyl radical 2B1C2v
1160 CHCl2 dichloromethyl radical 2A'Cs
1161 CHF2 difluoromethyl radical 2ACs
1162 CHF2+ difluoromethyl cation   
1163 CHFCl Chlorofluoromethyl radical   
1164 CHFCl+ Chlorofluoromethyl cation   
1165 CHCl2+ dichloromethyl cation   
1166 CHBr2 dibromomethyl radical   
1167 HOClO Chlorous acid 1AC1
1168 NHF2 difluoramine   
1169 NHCl2 dichloroamine   
1170 CH2F2 Methane, difluoro- 1A1C2v
1171 SiH2F2 difluorosilane   
1172 CH2Cl2 Methylene chloride 1A1C2v
1173 CH2BrF Methane, bromofluoro- 1A'Cs
1174 CH2BrCl Methane, bromochloro- 1A'Cs
1175 CH2Br2 dibromomethane 1A1C2v
1176 SiH2Cl2 dichlorosilane 1A1C2v
1177 CH3MgBr Methyl Magnesium Bromide   
1178 CH2CHF Ethene, fluoro- 1A'Cs
1179 CH2FOH fluoromethanol   
1180 CH3OCl methyl hypochlorite 1A'Cs
1181 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1182 CHClCH3 1-chloroethyl radical 2AC1
1183 C2H5Br Ethyl bromide 1A'Cs
1184 KrF2 Krypton difluoride 1ΣGD∞h
1185 B4H10 Tetraborane(10) 1A1C2v
1186 C4 Carbon tetramer 3ΣgD∞h
1187 C4 Carbon tetramer   
1188 C4H2 Diacetylene 1ΣgD∞h
1189 C4H2+ diacetlyene cation 2ΠgD∞h
1190 C4H4 cyclobutadiene 1AgD2h
1191 C4H4 Tetrahedrane   
1192 CH2CHCHCH2 1,3-Butadiene 1AC2
1193 CHCCH2CH3 1-Butyne 1A'Cs
1194 CH3CHCHCH2 methylallyl radical 2A"Cs
1195 C4H8 methylcyclopropane 1A'Cs
1196 CH2CHCH2CH3 1-Butene 1AC1
1197 CH3CH2CH2CH3 Butane 1AgAnti
1198 CH3CH2CH2CH3 Butane 1AGauche
1199 Li3N trilithium nitride 1A'D3h
1200 Li3N trilithium nitride 1A1C3v
1201 C2N2 Cyanogen 1ΣgD∞h
1202 P4 Phosphorus tetramer 1A1Td
1203 As4 Arsenic tetramer 1A1Td
1204 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1205 H2CNCN cyanamide, methylene   
1206 HNCCNH Ethenediimine   
1207 C3H3N+ acrylonitrile cation 2A"Cs
1208 CH3N3 methyl azide 1A'Cs
1209 NH2CCNH2 Diaminoacetylene 1AC2
1210 NH2CH2CN Aminoacetonitrile 1A'Cs
1211 CH3NHN2+ methyl azide, protonated 1AC1
1212 C2H5CN ethyl cyanide 1A'Cs
1213 CH5N3 Guanidine 1AC1
1214 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1215 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1216 H2NCHCHNH2 diaminoethylene   
1217 CH6N3+ guanidinium 1A1'D3h
1218 CH6N3+ guanidinium 1A1D3
1219 CH7N3 triaminomethane   
1220 C4H8 cyclobutane 1A1D2d
1221 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1222 P(CH3)3 trimethylphosphine 1A1C3v
1223 N(SiH3)3 trisilylamine   
1224 As(CH3)3 trimethyl arsine 1A1C3v
1225 (CH3)3NH+ protonated trimethyl amine   
1226 C3H7NH3+ n-propylamine, protonated 1A'Cs
1227 Na2O2 disodium dioxide   
1228 C3O Tricarbon monoxide 1ΣC∞v
1229 ONNO NO dimer 1Agtrans C2H
1230 ONNO NO dimer 1A1cis C2V
1231 S2N2 Disulfur dinitride 1AGD2h
1232 CS3-- Carbonotrithioate   
1233 NO3 Nitrogen trioxide 2A1'all bonds equal
1234 NO3- nitrate anion 1A1'D3h
1235 NO3+ nitrogen trioxide cation 1A1C2v
1236 NO3+ nitrogen trioxide cation 1A1'D3h
1237 SO3 Sulfur trioxide 1A1'D3h
1238 SO3- Sulfur trioxide anion 2A1pyramidal
1239 SO3- Sulfur trioxide anion 2A2"planar
1240 SO3-- Sulfate dianion   
1241 SeO3 selenium trioxide 1A1'D3h
1242 S4 Sulfur tetramer   
1243 S4 Sulfur tetramer   
1244 S4 Sulfur tetramer   
1245 HCO3- bicarbonate anion   
1246 HNO3 Nitric acid 1A'Cs
1247 HSO3 Hydroxysulfonyl radical 2AC1
1248 NH2NO2 nitramide 1A'Cs
1249 C3H2O Propadienal   
1250 C3H2O Propadienal   
1251 C2H2O2 Ethanedial 1AgC2h
1252 H2CO3 Carbonic acid 1A1C2v
1253 H2NO3+ Nitric Acid, Protonated 1A1C2v
1254 H2SO3 Sulfurous acid 1A'Cs
1255 CH3NCO methylisocyante   
1256 HOCH2CN cyanomethanol   
1257 CH3NO2 Methane, nitro- 1A'Cs
1258 NH2COOH Carbamic acid 1A'Cs
1259 NH2COOH Carbamic acid 1AC1
1260 H3AlO3 Aluminum hydroxide   
1261 H3CO3+ carbonic acid, protonated 1A'C3h
1262 CH2CHCHO Acrolein 1A'Cs
1263 CH2CHCHO Acrolein   
1264 NH2CONH2 Urea 1AC2
1265 NH2CONH2 Urea 1A'Cs
1266 NH2CONH2 Urea 1A1C2v
1267 C2H4O2 1,3-dioxetane 1AgD2h
1268 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1269 NH3COOH+ protonated Carbamic acid 1A'Cs
1270 CH3COCH2 Acetonyl radical 2A"Cs
1271 CH2C(OH)NH2 1-amino vinyl alchohol   
1272 CH3C(OH)=NH Ethaninidic acid   
1273 CH3CHNOH Acetaldoxime 1A'CS cis
1274 HCONHCH3 N-methylformamide 1A'CS cis
1275 HCONHCH3 N-methylformamide 1A'CS trans
1276 CH3CSNH2 Ethanethioamide   
1277 CH5N2O+ urea, N-protonated 1A'Cs
1278 H2NCOHNH2+ urea, protonated 1A'Cs
1279 C2H5OO ethylperoxy radical 2A'Cs
1280 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1281 C3H5OH Cyclopropanol 1AC1
1282 C3H6O 2-Propen-1-ol 1AC1
1283 C3H6O Acetone enol 1A'Cs
1284 C3H6O Oxetane 1A1C2v
1285 C3H6O Oxetane 1A'Cs
1286 CH3CH2CHO Propanal 1A'Cs
1287 CH3COCH3- acetone anion 2A'Cs
1288 CH3CSCH3 Thioacetone 1A1C2v
1289 CH3OOCH3 dimethylperoxide 1AgC2h
1290 CH3OOCH3 dimethylperoxide 1AC2
1291 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1292 C3H7OH 1-Propanol   
1293 CH3OC2H5 Ethane, methoxy- 1A'Cs
1294 Li2F2 Lithium fluoride dimer   
1295 C2F2 difluoroacetylene 1ΣgD∞h
1296 C2Cl2 dichloroacetylene 1ΣgC2h
1297 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1298 FNO2 Nitryl fluoride 1A1C2v
1299 FONO Nitrosyl hypofluorite 1A'CS cis
1300 ClONO chlorine nitrite 1A'CS cis
1301 BrONO Bromine nitrite 1A'CS trans
1302 N2F2 (Z)-Difluorodiazene 1A1C2v
1303 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1304 CF2O Carbonic difluoride 1A1C2v
1305 CF2O+ Carbonic difluoride cation   
1306 COFCl Carbonic chloride fluoride 1A'Cs
1307 CCl2O Phosgene 1A1C2v
1308 Cl2CS Thiophosgene 1A1C2v
1309 COBr2 Carbonic dibromide 1A1C2v
1310 BF3 Borane, trifluoro- 1A'D3h
1311 BF3- Borane, trifluoro- anion 2A1C3v
1312 BF3+ boron trifluoride cation 2B2C2v
1313 BF3+ boron trifluoride cation   
1314 AlF3 Aluminum trifluoride 1A1'D3h
1315 BClF2 Chlorodifluoroborane   
1316 ScF3 Scandium trifluoride 1A1'D3h
1317 BCl3 Borane, trichloro- 1A1'D3h
1318 BCl3+ Boron Trichloride cation   
1319 GaF3 Gallium trifluoride 1A1'D3h
1320 GaCl3 Gallium trichloride 1A1'D3h
1321 BBr3 Boron tribromide 1A1'D3h
1322 CF3- Trifluoromethyl anion 1A1C3v
1323 CF3+ Trifluoromethyl cation 1A1'D3h
1324 CF2Cl difluorochloromethyl radical   
1325 SiF3 Silicon trifluoride radical 2A1C3v
1326 SiF3+ Silicon trifluoride cation 1A1'D3h
1327 CFCl2 dichlorofluoromethyl radical   
1328 CCl3+ Trichloromethyl cation 1A1'D3h
1329 CBr3 tribromomethyl radical   
1330 FOOF Perfluoroperoxide 1AC2
1331 ClO2F Chloryl fluoride 1A'Cs
1332 F2SO Thionyl Fluoride 1A'Cs
1333 ClOOCl Dichlorine dioxide 1AC2
1334 FSSF Difluorodisulfane 1AC2
1335 S2F2 Thio-thionyl fluoride 1A'Cs
1336 SOCl2 thionyl chloride 1A'Cs
1337 SSCl2 Thiothionyl chloride   
1338 NF3 Nitrogen trifluoride 1A1C3v
1339 NF3- Nitrogen trifluoride anion 2A1C3v
1340 NF3+ Nitrogen trifluoride cation 2A1C3v
1341 NCl3 nitrogen trichloride 1A1C3v
1342 AsF3 Arsenic trifluoride 1A1C3v
1343 AsCl3 Arsenous trichloride 1A1C3v
1344 NBr3 Nitrogen Tribromide 1A1C3v
1345 PBr3 Phosphorus tribromide 1A1C3v
1346 ClSSCl Disulfur dichloride 1AC2
1347 SF3 Sulfur trifluoride 2A'Cs
1348 ClF3 Chlorine trifluoride 1A1'D3h
1349 ClF3 Chlorine trifluoride 1A1C2v
1350 HClO3 Chloric Acid 1A'Cs
1351 HClO3 Chloric Acid 1AC1
1352 CHF3 Methane, trifluoro- 1A1C3v
1353 SiHF3 trifluorosilane   
1354 CDCl3 trichloromethane-d 1A1C3v
1355 CHBrF2 Methane, bromodifluoro- 1A'Cs
1356 CHFClBr fluorochlorobromomethane 1AC1
1357 CHBrCl2 Methane, bromodichloro- 1A'Cs
1358 CHBr2F dibromofluoromethane   
1359 CHClBr2 Methane, dibromochloro- 1A'Cs
1360 NF3H+ protonated nitrogen trifluoride 1A1C3v
1361 AsF3H+ Arsenic trifluoride, protonated   
1362 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1363 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1364 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1365 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1366 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1367 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1368 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1369 C2H4F2 1,2-difluoroethane 1AgC2H anti
1370 C2H4F2 1,2-difluoroethane 1AC2 gauche
1371 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1372 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1373 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1374 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1375 CH2BrCH2Cl 1-bromo-2-chloroethane   
1376 CH2BrCH2Cl 1-bromo-2-chloroethane   
1377 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1378 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1379 CH2CHCH2F Allyl Fluoride   
1380 CH2CHCH2F Allyl Fluoride   
1381 CH3CHCHF trans-1-Fluoro-1-propene   
1382 CH2FCH2OH 2-fluoroethanol   
1383 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1384 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1385 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1386 CH2FCH2CH3 1-Fluoropropane   
1387 CH3CHFCH3 2-Fluoropropane 1A'Cs
1388 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1389 CH3CH2CH2Br n-propyl bromide 1A'Cs
1390 CH3CHBrCH3 i-propyl bromide 1A'Cs
1391 B5H9 pentaborane9   
1392 C5H4 pentatetraene   
1393 C5H5 cyclopentadienyl radical 2B1C2v
1394 C5H6 Propellane 1A1D3h
1395 C5H7 cyclopentenyl radical 2A2C2v
1396 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1397 C5H8 Bicyclo[1.1.1]pentane   
1398 C5H8 Ethenylcyclopropane 1A'Cs
1399 N2O3 Dinitrogen trioxide 1A'Cs
1400 CH2N4 1H-Tetrazole 1A'Cs
1401 C3H3N2 imidazolyl radical 2B1C2v
1402 C3H3N2- imidizolyl anion 1A1C2v
1403 C4H4N pyrrolide radical 2A2C2v
1404 C4H4N- pyrrolide anion 1A1C2v
1405 C3H4N2 1H-Imidazole 1A'Cs
1406 C3H4N2 2H-Imidazole 1A1C2v
1407 C3H4N2 4H-Imidazole 1A'Cs
1408 C4H5N Pyrrole 1A1C2v
1409 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1410 C4H6N+ pyrrole, beta-protonated 1A'Cs
1411 C4H6N+ pyrrole, protonated 1A1C2v
1412 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1413 CH3CH2CH2CN Butanenitrile 1A'Cs
1414 NH(C2H5)2 diethylamine 1A'Cs
1415 NC4H12+ tetramethyl ammonium cation 1A1Td
1416 C3O2 Carbon suboxide 1ΣGD∞h
1417 C3O2 Carbon suboxide 1A1C2v
1418 C3O2+ Carbon suboxide cation 2ΠUD∞h
1419 B2O3 diboron trioxide   
1420 B2O3 diboron trioxide   
1421 MgCO3 Magnesium Carbonate 1A1C2v
1422 BeCO3 Beryllium Carbonate 1A1C2v
1423 ONONO Nitrosyl nitrite 1A1C2v
1424 HOONO2 peroxy nitric acid 1AC1
1425 HSO4- bisulfate anion 1A'Cs
1426 C3H2O2 Propiolic acid 1A'Cs
1427 CHOOCHO diformyl ether   
1428 H2SO4 Sulfuric acid 1AC1
1429 H2SeO4 Selenic acid 1AC2
1430 C3H3NO Isoxazole 1A'Cs
1431 C3H3NO Oxazole 1A'Cs
1432 C3H3NS Thiazole   
1433 H3PO4 Phosphoric Acid 1AC3
1434 CH3COCCH 3-butyn-2-one 1A'Cs
1435 C4H4Se selenophene   
1436 HOCHCCHOH allenediol 1AC2
1437 C2H4O3 1,2,3-trioxolane 1A'Cs
1438 HOCH2COOH Hydroxyacetic acid 1ACs
1439 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1440 CH3OCH2CN Methoxyacetonitrile 1AC1
1441 CH3SO2NH2 methanesulfonamide 1A'Cs
1442 CH2CHSCHCH2 Divinyl sulfide   
1443 CH3CH2COOH Propanoic Acid 1A'Cs
1444 HCOOC2H5 Ethyl formate 1A'Cs
1445 C2H6O2S Dimethyl sulfone 1A1C2v
1446 C4H8S Thiophene, tetrahydro- 1AC1
1447 C4H10O Methyl propyl ether 1AC1
1448 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1449 C4H9SH 1-Butanethiol   
1450 ClONO2 Chlorine nitrate 1A'Cs
1451 BrONO2 Bromine nitrate 1A'Cs
1452 SO2F2 Sulfuryl fluoride 1A1C2v
1453 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1454 CF2Cl2 difluorodichloromethane 1A1C2v
1455 TiF4 Titanium tetrafluoride 1A1Td
1456 CF3Br Bromotrifluoromethane 1A1C3v
1457 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1458 CBrCl2F bromodichlorofluoromethane   
1459 CBrCl3 Methane, bromotrichloro- 1A1C3v
1460 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1461 GeCl4 Germanium Tetrachloride 1A1Td
1462 CBr2ClF dibromochlorofluoromethane   
1463 CBr2Cl2 dibromodichloromethane 1A1C2v
1464 CFBr3 fluorotribromomethane 1A1C3v
1465 CBr3Cl tribromochloromethane 1A1C3v
1466 CBr4 Carbon tetrabromide 1A1Td
1467 SiBr4 Silicon tetrabromide 1A1Td
1468 GeBr4 Germanium tetrabromide   
1469 ClOF3 Chlorine trifluoride oxide 1A'Cs
1470 SF4 Sulfur tetrafluoride 1A1C2v
1471 SeF4 Selenium tetrafluoride   
1472 SCl4 Sulfur tetrachloride   
1473 HClO4 perchloric acid 1ACs
1474 CF3OH trifluoromethanol 1A'Cs
1475 CH2ClCCCl 1,3-dichloropropyne   
1476 CHCl2CCH 3,3-dichloropropyne   
1477 CHCl2CHO dichloroacetaldehyde 1AC1
1478 CHCl2CHO dichloroacetaldehyde   
1479 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1480 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1481 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1482 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1483 SiCl3CH3 methyltrichlorosilane 1A1C3v
1484 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1485 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1486 CH2FCH2CH2F 1,3-difluoropropane   
1487 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1488 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1489 C2H2N2O Furazan   
1490 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1491 NH3BF3 Amminetrifluoroboron 1A1C3v
1492 C6H2 hexatriyne 1ΣgD∞h
1493 C6H5- phenyl anion 1A1C2v
1494 C6H6 Prismane   
1495 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1496 C6H6 Benzene 1A1gD6h
1497 C6H6 Benzvalene 1A1C2v
1498 C6H6 Dewar Benzene   
1499 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1500 C6H6 Trimethylenecycopropane 1A'D3h
1501 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1502 C6H10 1,5-Hexadiene 1AgC2
1503 C6H10 3-Hexyne 1A1C2v
1504 C6H12 hex-1-ene 1A'Cs
1505 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1506 C4H2N2 Fumaronitrile 1AgC2h
1507 C5H6N+ Pyridinium 1A1C2v
1508 Na2CO3 Sodium Carbonate 1A1C2v
1509 C2O4-- oxalate anion 1A1D2d
1510 MgSO4 Magnesium Sulfate 1A1C2v
1511 N2O4 Dinitrogen tetroxide 1AgD2d
1512 C3H2O3 vinylene carbonate   
1513 C2H2O4 Oxalic Acid 1AgC2h
1514 C2H4N2S2 Ethanedithioamide 1AGC2h
1515 C2H4CO3 Ethylene carbonate 1A1C2v
1516 C2H4CO3 Ethylene carbonate 1AC2
1517 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1518 C5H6O 2H-Pyran   
1519 C5H6O 3-Methylfuran 1A'Cs
1520 C5H6O Pentadienal   
1521 C4H6O2 γ–Butyrolactone 1AC1
1522 C4H6O2 Crotonic Acid 1A'Cs
1523 C3H6O3 1,3,5-Trioxane 1A1C1
1524 C3H6S3 1,3,5-Trithiane 1A1C3v
1525 C3H7ONO Propyl nitrite 1A'Cs
1526 C5H8O Cyclopentanone 1AC2
1527 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1528 C4H8O2 Ethyl acetate 1A'Cs
1529 C5H10O 2-methylbutyraldehyde 1AC1
1530 C5H10O 3-Pentanone 1A1C2v
1531 C4F2 difluorobutadiyne   
1532 ClCOClCO Oxalyl chloride 1AGC2h
1533 B2Cl4 Diboron tetrachloride 1A1D2
1534 C2ClF3 Ethene, chlorotrifluoro-   
1535 CF2CCl2 difluorodichloroethylene 1A1C2v
1536 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1537 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1538 C2Br4 tetrabromoethene   
1539 CF3OF Trifluoromethylhypofluorite 1A'Cs
1540 SiF5- silicon pentafluoride anion   
1541 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1542 PF5 Phosphorus pentafluoride 1A1'D3h
1543 AsF5 Arsenic pentafluoride 1A1'D3h
1544 SF5 Sulfur pentafluoride 2A1C4v
1545 SF5+ pentafluoro sulfur cation 1A1'D3h
1546 CF3CHO trifluoroacetaldehyde 1A'Cs
1547 CCl3CHO trichloroacetaldehyde 1A'Cs
1548 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1549 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1550 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1551 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1552 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1553 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1554 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1555 CF3COOH trifluoroacetic acid 1A'Cs
1556 C4H3ClO Furan, 2-chloro 1A'Cs
1557 C4H3ClO Furan,3-chloro 1A'Cs
1558 C7H7 cycloheptatrienyl radical 2A2C2v
1559 C7H7+ cycloheptatrienyl cation 1A1'D7h
1560 C7H8 Norbornadiene 1A1C2v
1561 CH(CN)3 tricyanomethane   
1562 HN=C=C(CN)2 Dicyanoketenimine   
1563 C6H6O 2,5-Cyclohexadienone 1A1C2v
1564 C5H8O2 Acetylacetone 1AC2
1565 C7H10 Norbornene   
1566 F2CCCF2 tetrafluoroallene   
1567 CF3COO- trifluoro acetate anion 1A'Cs
1568 CF3COF trifluoroacetyl fluoride 1A'Cs
1569 PF6 Hexafluorophosphate neutral 2B2C2v
1570 PF6- Hexafluorophosphate ion 1A1GOh
1571 SF6 Sulfur Hexafluoride 1A1GOh
1572 SeF6 Selenium hexafluoride 1A1GOh
1573 SF5Cl sulfur chloropentafluoride 1A1C4v
1574 CF3CHF2 pentafluoroethane 1A'Cs
1575 C8H6 Calicene 1A1C2v
1576 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1577 S4N4 Tetrasulfur tetranitride   
1578 C6H4O2 parabenzoquinone 1AgD2h
1579 C6H5CHO benzaldehyde 1A'Cs
1580 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1581 C4F4 tetrafluorcyclobutadiene 1AGC2h
1582 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1583 CF3CF2Cl pentafluorochloroethane 1A'Cs
1584 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1585 C2Cl6 hexachloroethane 1A1gD3d
1586 C6H4Cl2 1,4-dichlorobenzene   
1587 C6H5NO nitrosobenzene 1A'Cs
1588 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1589 C(CN)4 tetracyanomethane 1A1Td
1590 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1591 C3F6 hexafluoropropene   
1592 C8H18O 1-Octanol   
1593 C10H8 Azulene 1A1C2v
1594 C10H8 naphthalene 1AgD2h
1595 C10H10 bullvalene   
1596 S2F10 disulphur decafluoride   

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 H3+ hydrogen trimer cation h3+  
4 HeH Helium hydride heh  
5 Na+ Sodium atom cation na+  
6 K Potassium atom k  
7 K- Potassium atom anion k-  
8 K+ Potassium atom cation k+  
9 Cu Copper atom cu  
10 Cu- Copper atom anion cu-  
11 Cu+ Copper atom cation cu+  
12 KH Potassium hydride kh  
13 KH+ Potassium hydrogen cation kh+  
14 CuH Copper monohydride cuh  
15 Ca- Calcium atom anion ca-  
16 Ca+ Calcium atom cation ca+  
17 Zn Zinc atom zn  
18 Zn- Zinc atom anion zn-  
19 Zn+ Zinc atom cation zn+  
20 ZnH Zinc monohydride znh  
21 ZnH2 Zinc hydride znh2  
22 AlH4- Aluminum tetrahydride anion alh4-  
23 Ti Titanium atom ti  
24 Ti- Titanium atom anion ti-  
25 Ti+ Titanium atom cation ti+  
26 Sn Tin atom sn  
27 Sn+ Tin cation sn+  
28 SnH4 Stannane snh4  
29 Sb Antimony atom sb  
30 SbH Antimony monohydride sbh  
31 SbH3 Stibine sbh3  
32 Cr Chromium atom cr  
33 Te Tellurium atom te  
34 Te+ Tellurium atom cation te+  
35 TeH Telluryl radical teh  
36 H2Te Hydrogen Telluride h2te  
37 Mn Manganese atom mn  
38 I Iodine atom iodine  
39 I- Iodine atom anion iodine-  
40 I+ Iodine atom cation iodine+  
41 HI Hydrogen iodide hi  
42 HI+ Hydrogen iodide cation hi+  
43 H2F+ dihydrogen fluoride cation h2f+  
44 H2I+ Iodonium h2i+  
45 Fe Iron atom fe  
46 Xe Xenon atom xe  
47 XeH+ Xenon, protonated xeh+  
48 Co Cobalt atom cobalt  
49 Ni Nickel atom ni  
50 LiK Lithium Potassium lik  
51 NaK Sodium Potassium nak  
52 NaK+ Sodium Potassium diatomic cation nak+  
53 K2 Potassium diatomic k2  
54 Cu2 Copper diatomic cu2  
55 ZnCH2 Zinc methylene znch2  
56 CuCH3 monomethyl copper cuch3  
57 ZnCH3 Zinc monomethyl znch3  
58 CH3SiH3 methyl silane ch3sih3  
59 TiN Titanium mononitride tin  
60 SbN Antimony nitride sbn  
61 HCP Phosphaethyne hcp  
62 NNH Dinitrogen monohydride nnh  
63 HPO Hydrogen phosphorus oxide hpo  
64 P2H4 Diphosphine p2h4  
65 CH3PH2 Methyl phosphine ch3ph2  
66 KO Potassium monoxide ko  
67 KO+ Potassium monoxide cation ko+  
68 CuO Copper Monoxide cuo  
69 TeO Tellurium monoxide teo  
70 Te2 Tellurium diatomic te2  
71 NaOH sodium hydroxide naoh  
72 KOH Potassium hydroxide koh  
73 CaOH Calcium monohydroxide caoh  
74 CH3O Methoxy radical ch3o  
75 CH3S thiomethoxy ch3s  
76 CH3SeH Methane selenol ch3seh  
77 H2ONH3 Water Ammonia Dimer h2onh3  
78 KF Potassium Fluoride kf  
79 KCl Potassium Chloride kcl  
80 CuF Copper monofluoride cuf  
81 CuCl Copper monochloride cucl  
82 KBr Potassium Bromide kbr  
83 LiI Lithium Iodide lii  
84 NaI Sodium Iodide nai  
85 KI Potassium Iodide ki  
86 CaF Calcium monofluoride caf  
87 CaCl calcium monochloride cacl  
88 ZnF- Zinc monofluoride anion znf-  
89 ZnF+ Zinc monofluoride cation znf+  
90 ZnCl Zinc monochloride zncl  
91 AlI Aluminum monoiodide ali  
92 SbF Antimony monofluoride sbf  
93 SbCl Antimony monochloride sbcl  
94 IO Iodine monoxide io  
95 IF Iodine monofluoride if  
96 ICl Iodine monochloride icl  
97 IBr Iodine monobromide ibr  
98 I2 Iodine diatomic i2  
99 I2+ Iodine diatomic cation i2+  
100 DOCl Hypochlorous acid-d docl  
101 HOI Hypoiodous acid hoi  
102 FHF Hydrogen difluoride fhf  
103 H2F2 Hydrogen fluoride dimer h2f2  
104 CH3Cl+ Methyl chloride cation ch3cl+  
105 CH3I methyl iodide ch3i  
106 SiH3I Silyl Iodide sih3i  
107 C3+ carbon trimer cation c3+  
108 C3H3 Propargyl radical propargyl  
109 C3H3- Propargyl anion c3h3-  
110 Zn(CH3)2 dimethyl zinc dmz  
111 SiH2(CH3)2 dimethylsilane dms  
112 KCN Potassium cyanide kcn  
113 CuCN Copper cyanide cucn  
114 HCNN diazomethyl radical hcnn  
115 CH3NC methyl isocyanide ch3nc  
116 NHCHNH2 aminomethanimine cn2h4  
117 C2H5N Aziridine c2h5n  
118 CH2CHNH2 aminoethene aminoethene  
119 NH2BHNH2 diaminoborane nh2bhnh2  
120 CH3NHCH3 Dimethylamine ch3nhch3  
121 NH2CH2NH3+ diaminoethane, protonated pdam  
122 SCN- thiocyanide anion scn-  
123 BO2 Boron dioxide bo2  
124 SCTe Carbon sulfide Telluride scte  
125 TeO2 Tellurium Dioxide teo2  
126 CS2H+ Carbon disulfide, protonated cs2h+  
127 HNCO Isocyanic acid hnco  
128 HOCN cyanic acid hocn  
129 HCO2- formate anion hco2-  
130 HNNO nitrosoazane hnno  
131 HNO2 Nitrous acid hno2  
132 CH2O2 Dioxirane diox  
133 CH2CHO Vinyloxy radical ch2cho  
134 CH3CO- Acetyl anion ch3co-  
135 CH2CHOH ethenol ch2choh  
136 NH3CHO+ Formamide, N-Protonated nh3cho+  
137 CH3OOH Methyl peroxide ch3ooh  
138 H2OH2CO water formaldehyde dimer h2oh2co  
139 CH3CH2OH Ethanol etoh  
140 CH3OCH3 Dimethyl ether meome  
141 CH3OHH2O methanol water dimer ch3ohh2o  
142 H2OCH3OH water methanol dimer h2och3oh  
143 ZnF2 Zinc difluoride znf2  
144 ICN Cyanogen iodide icn  
145 MgCl2 Magnesium dichloride mgcl2  
146 ZnCl2 Zinc dichloride zncl2  
147 CaF2 Calcium difluoride caf2  
148 INO Nitrosyl iodide ino  
149 ClOO chloroperoxy radical cloo  
150 ClS2 Sulfur chloride cls2  
151 NF2 Difluoroamino radical nf2  
152 I3- triiodide i3-  
153 HCCF+ fluoroacetylene cation hccf+  
154 HFCO formyl fluoride hfco  
155 BHF2 Difluoroborane bhf2  
156 BHCl2 Borane, dichloro- bhcl2  
157 CH2FCl fluorochloromethane ch2fcl  
158 CH2FI fluoroiodomethane ch2fi  
159 CH2ClI chloroiodomethane ch2cli  
160 CH2BrI bromoiodomethane ch2bri  
161 CH2I2 Diiodomethane ch2i2  
162 CH2CHF+ fluoroethene cation ch2chf+  
163 C2H3Cl Ethene, chloro- ch2chcl  
164 C2H3Br vinyl bromide c2h3br  
165 C2H3I Vinyl iodide c2h3i  
166 C2H5F fluoroethane c2h5f  
167 CH3CH2Cl Ethyl chloride c2h5cl  
168 CH3SiFH2 fluoromethylsilane ch3sifh2  
169 C2H5I Ethyl iodide c2h5i  
170 XeF2 Xenon difluoride xef2  
171 C4+ Carbon tetramer cation c4+  
172 C2H3CCH 1-Buten-3-yne c2h3cch  
173 H2CCCCH2 Butatriene h2cccch2  
174 C4H6 1-Methylcyclopropene c3100047  
175 C4H6 Cyclobutene c822355  
176 C4H6 Methylenecyclopropane c6142730  
177 CH2CCHCH3 1,2-Butadiene butad12  
178 CH3CCCH3 2-Butyne c503173  
179 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
180 CH3CHCHCH3 2-Butene, (E)- bute2e  
181 CH3CHCHCH3 2-Butene, (Z)- bute2z  
182 B(CH3)3 trimethylborane bme3  
183 Al(CH3)3 trimethyl aluminum tma  
184 C(CH3)3 Tert-butyl radical tbutyl  
185 CH2CH(CH3)2 Isobutyl radical isobutyl  
186 CH3CHCH2CH3 2-Butyl radical butyl2  
187 CH3CH(CH3)CH3 Isobutane isobutane  
188 SiH(CH3)3 trimethylsilane trimsi  
189 C2N2+ Cyanogen cation c2n2+  
190 HCCCN Cyanoacetylene hcccn  
191 C3H3N acrylonitrile ch2chcn  
192 C3H7N Cyclopropylamine cpram  
193 C3H7N Azetidine azet  
194 C2H8N2 Ethylenediamine ethdiam  
195 CH3NHNHCH3 dimethyl hydrazine dmh  
196 CH3CH(NH2)CH3 2-Propanamine pram2  
197 N(CH3)3 Trimethylamine trimeam  
198 Li2O2 dilithium dioxide li2o2  
199 K2O2 dipotassium dioxide k2o2  
200 B2O2 Diboron dioxide b2o2  
201 CO3-- carbonate co3--  
202 SO3+ Sulfur trioxide cation so3+  
203 TeO3 Tellurium trioxide teo3  
204 C2H2CO cyclopropenone c2h2co  
205 HCCCHO 2-propynal hcccho  
206 C2H2O2+ Ethanedial cation c2h2o2+  
207 H2CS3 thiocarbonic acid h2cs3  
208 C2H3NO Nitrosoethylene c2h3no  
209 CH3COO- acetate anion ch3coo-  
210 CH3ONO Methyl nitrite ch3ono  
211 H3BO3 Boric acid h3bo3  
212 C3H4O 2-Propyn-1-ol c107197  
213 C3H4O allenol c9000071  
214 C3H4O Cyclopropanone cpone  
215 C3H4O Methylketene c6004440  
216 NH2CONH2+ Urea cation urea+  
217 NH2CSNH2 Thiourea thiourea  
218 CH3COOH Acetic acid ch3cooh  
219 CH3OCHO methyl formate ch3ocho  
220 CHOCH2OH hydroxy acetaldehyde haa  
221 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
222 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
223 HCOOHH2O Formic acid water dimer hcoohh2o  
224 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
225 CH3CONH2 Acetamide acetamide  
226 C3H6O Propylene oxide prox  
227 CH3COCH3 Acetone acetone  
228 C3H6S Thietane thietane  
229 C3H6S Thiirane, methyl- methiirane  
230 C2H6O2 1,2-Ethanediol ethdiol  
231 CH3SOCH3 Dimethyl sulfoxide dmso  
232 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
233 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
234 CH3COHCH3+ acetone, protonated acetoneh+  
235 CH3CHOHCH3 Isopropyl alcohol isoproh  
236 C3H7SH 1-Propanethiol prsh  
237 CH3CHSHCH3 2-Propanethiol isoprsh  
238 CH3SCH2CH3 Ethane, (methylthio)- etsme  
239 H2OCH3OCH3 water dimethylether dimer h2och3och3  
240 Na2F2 Sodium Fluoride Dimer na2f2  
241 Na2Cl2 Disodium dichloride na2cl2  
242 ClNO2 Nitryl chloride clno2  
243 AlF2Cl Aluminum chloride difluoride alclf2  
244 AlFCl2 Aluminum dichloride fluoride alcl2f  
245 AlCl3 Aluminum trichloride alcl3  
246 AlBr3 Aluminum Bromide albr3  
247 ClO3 Chlorine trioxide clo3  
248 ClO3- chlorate anion clo3-  
249 BrO3- Bromate anion bro3-  
250 CF3 Trifluoromethyl radical cf3  
251 CCl3 Trichloromethyl radical ccl3  
252 CCl3- Trichloromethyl anion ccl3-  
253 SiCl3 trichlorosilyl radical sicl3  
254 SiCl3+ trichlorosilyl cation sicl3+  
255 SeOCl2 selenium oxychloride seocl2  
256 PF3 Phosphorus trifluoride pf3  
257 PCl3 Phosphorus trichloride pcl3  
258 SbF3 Antimony Trifluoride sbf3  
259 SbCl3 Antimony Trichloride sbcl3  
260 AsBr3 Arsenic tribromide asbr3  
261 NI3 Nitrogen triiodide ni3  
262 PI3 Phosphorus triiodide pi3  
263 BrF3 Bromine trifluoride brf3  
264 IF3 iodone trifluoride if3  
265 CHF2Cl difluorochloromethane chf2cl  
266 CHFCl2 fluorodichloromethane chfcl2  
267 CHCl3 Chloroform chcl3  
268 SiHCl3 Trichlorosilane sihcl3  
269 CHF2I difluoroiodomethane chf2i  
270 CHFClI fluorochloroiodomethane chfcli  
271 CHCl2I dichloroiodomethane chcl2i  
272 CHBr3 bromoform chbr3  
273 CHI3 Iodoform chi3  
274 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
275 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
276 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
277 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
278 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
279 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
280 C2H2Br2 1,1-dibromoethene c2h2br2  
281 CH2FCHO Fluoroacetaldehyde ch2fcho  
282 CH3COF Acetyl fluoride ch3cof  
283 CH3COCl Acetyl Chloride ch3cocl  
284 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
285 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
286 CH2CFCH3 2-fluoropropene 2fpro  
287 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
288 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
289 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
290 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
291 C3H9O+ trimethyl oxonium cation c3h9o+  
292 C5H5- cylopentadienyl anion c5h5-  
293 C5H6 1,3-Cyclopentadiene c542927  
294 C5H6 1-Buten-3-yne, 2-methyl- c78808  
295 C5H6 3-Penten-1-yne, (E)- c2004695  
296 C5H6 3-Penten-1-yne, (Z)- c1574409  
297 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
298 C5H6 Cyclopropylacetylene c6746947  
299 C5H7 1,3-pentadienyl radical pdyl  
300 C5H8 1,2-Butadiene, 3-methyl- c598254  
301 C5H8 1,2-Pentadiene c591957  
302 C5H8 1,3-Butadiene, 2-methyl- c78795  
303 C5H8 1,3-Pentadiene, (E)- c2004708  
304 C5H8 1,4-Pentadiene c591935  
305 C5H8 1-pentyne a1pentyne  
306 C5H8 2,3-Pentadiene c591968  
307 C5H8 Cyclobutane, methylene- c1120565  
308 C5H8 Cyclopentene c142290  
309 CH3CCCH2CH3 2-Pentyne 2pentyne  
310 C5H10 1-Butene, 2-methyl- c563462  
311 C5H10 2-Butene, 2-methyl- c513359  
312 C5H10 2-Pentene, (E)- c646048  
313 C5H10 2-Pentene, (Z)- c627203  
314 C5H10 Cyclopentane c287923  
315 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
316 CH2CHCH2CH2CH3 1-pentene pentene  
317 C5H11 2-Methylbut-2-yl radical c4348350  
318 C5H12 Butane, 2-methyl- buta2  
319 C5H12 Pentane pentane  
320 C5H12 Propane, 2,2-dimethyl- neopentane  
321 Si(CH3)4 tetramethylsilane tms  
322 C3H2N2 Malononitrile c3h2n2  
323 C2H3N3 1H-1,2,4-Triazole c288880  
324 C3H4N2 1H-Pyrazole 1hpyraz  
325 C4H5N (E)-2-Butenenitrile c627269  
326 C4H5N (Z)-2-Butenenitrile c1190767  
327 C4H5N 2H-pyrrole pyrrole2  
328 C4H5N 3H-pyrrole pyrrole3  
329 C4H5N Cyclopropanecarbonitrile c5500210  
330 CH2CHCH2CN Allylcyanide ch2chch2cn  
331 C3H6N2 3-Aminopropionitrile c151188  
332 C5H8 Bicyclo[2.1.0]pentane c185944  
333 C5H8 Spiropentane c157404  
334 C4H9N Cyclobutylamine cbam  
335 C4H9N Pyrrolidine pyrrolidine  
336 C3H10N2 1,2-Diaminopropane diampr12  
337 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
338 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
339 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
340 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
341 CaCO3 Calcium Carbonate caco3  
342 PO4--- phosphate po4---  
343 SO4-- sulfate so4--  
344 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
345 CHOCOOH oxo acetic acid oaa  
346 CH3C(O)OO acetyl peroxy radical ch3coo2  
347 CH3NO3 Methyl nitrate ch3no3  
348 C4H4O Furan furan  
349 C4H4O+ Furan cation furan+  
350 C4H4S Thiophene furans  
351 C3H4O2 β–Propiolactone beta  
352 C3H4O2 2-Propenoic acid propenoic2  
353 C3H4O2 Methyl glyoxal megly  
354 C3H4O2 propanedial propanedial  
355 C3H4O2 propenalol propenalol  
356 C2H4O3 trioxolane124 triox  
357 CH2CHCONH2 Acrylamide c79061  
358 CH5N3S Hydrazinecarbothioamide c79196  
359 H2NCH2COOH Glycine glycine  
360 C4H6O cis-2-butenal butenal2c  
361 C4H6O Cyclobutanone cbutone  
362 C4H6O Furan, 2,3-dihydro- furan23h  
363 C4H6O Furan, 2,5-dihydro- furan25h  
364 CH2CHOCHCH2 Vinyl ether vinylether  
365 CHOCHCHCH3 2-Butenal butenal2  
366 C4H6S Thiophene, 2,3-dihydro- thiop23h  
367 C4H6S Thiophene, 2,5-dihydro- thiop25h  
368 C2H6N2O Urea, methyl- c598505  
369 C3H6O2 1,3-Dioxolane dioxolane  
370 CH3COOCH3 methyl acetate aame  
371 CH3SSSCH3 dimethyl trisulfide c2h6s3  
372 C3H7NO dimethylformamide dmf  
373 C3H7NO Propanamide propanam  
374 C2H3OC2H5 Ethene, ethoxy- c109922  
375 C4H8O Cyclobutanol c2919235  
376 C4H8O Furan, tetrahydro- thf  
377 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
378 CH3COCH2CH3 2-Butanone buta2one  
379 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
380 CHOCH2CH2CH3 Butanal butanal  
381 C3H8O2 1,3-Propanediol c504632  
382 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
383 C3H8O2 Methane, dimethoxy- c109875  
384 C3H8O2 Propylene glycol c57556  
385 C3H8S2 1,3-Propanedithiol c109808  
386 C4H10O 1-Butanol butanol1  
387 C4H10O 1-Propanol, 2-methyl- c78831  
388 C4H10O 2-Butanol, (.+/-.)- butanol2  
389 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
390 C4H10O Ethoxy ethane etoet  
391 C4H10O Propane, 2-methoxy- c598538  
392 C4H10O+ 1-Butanol cation butanol1+  
393 C2H5SC2H5 Diethyl sulfide etset  
394 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
395 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
396 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
397 FNO3 Fluorine nitrate fno3  
398 TiCl4 Titanium tetrachloride ticl4  
399 ClO4- perchlorate anion clo4-  
400 BF4- tetrafluoroboron anion bf4-  
401 ClFO3 Perchloryl fluoride clfo3  
402 SO2Cl2 Sulfuryl chloride so2cl2  
403 F3NO Nitrogen trifluoride oxide f3no  
404 F3PO Phosphoryl fluoride pf3o  
405 Cl3PO Phosphoryl chloride pcl3o  
406 CF4 Carbon tetrafluoride cf4  
407 SiF4 Silicon tetrafluoride sif4  
408 CFCl3 Trichloromonofluoromethane cfcl3  
409 GeF4 Germanium tetrafluoride gef4  
410 CCl4 Carbon tetrachloride ccl4  
411 CCl4+ Carbon tetrachloride cation ccl4+  
412 SiCl4 Silane, tetrachloro- sicl4  
413 CF3I trifluoroiodomethane cf3i  
414 CCl3I trichloroiodomethane ccl3i  
415 CFClBrI fluorochlorobromoiodomethane cfclbri  
416 CF2I2 difluorodiiodomethane cf2i2  
417 CCl2I2 dichlorodiiodomethane ccl2i2  
418 CBr3I tribromoiododmethane cbr3i  
419 CI4 tetraiodomethane ci4  
420 SiI4 silicon tetraiodide sii4  
421 C2HF3 Trifluoroethylene c2hf3  
422 C2HF3+ Trifluoroethylene cation c2hf3+  
423 CHClCCl2 Trichloroethylene chclccl2  
424 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
425 HSO3F Fluorosulfonic acid hso3f  
426 CHClCCHCl 1,3-dichloroallene chclcchcl  
427 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
428 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
429 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
430 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
431 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
432 NH3BCl3 Amminetrichloroboron nh3bcl3  
433 C3H5ClO Oxirane, (chloromethyl)- c106898  
434 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
435 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
436 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
437 CH3CCl2CH3 Propane, 2,2-dichloro- prdicl22  
438 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
439 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
440 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
441 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
442 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
443 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
444 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
445 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
446 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
447 C4H9F 1-fluorobutane butaf1  
448 CH3CHFCH2CH3 2-fluorobutane butaf2  
449 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
450 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
451 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
452 XeF4 Xenon tetrafluoride xef4  
453 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
454 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
455 C6H4 Benzyne benzyne  
456 C6H5 phenyl phenyl  
457 C6H6 2,4-Hexadiyne hexadiyne  
458 C6H6 3,4-Dimethylenecyclobutene cb34m  
459 C6H6+ Benzene cation c6h6+  
460 C6H7+ benzene, protonated c6h7+  
461 C6H8 (E)-hexa-1,3,5-triene c821078  
462 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
463 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
464 C6H8 1,3-Cyclohexadiene cyhexadiene13  
465 C6H8 1,4-Cyclohexadiene cyhexadiene14  
466 C6H8 3-Methylenecyclopentene c930267  
467 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
468 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
469 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
470 C6H10 1,3-Hexadiene, (E)- hexdi13e  
471 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
472 C6H10 1,4-Hexadiene, (E)- hexdi14t  
473 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
474 C6H10 1-Butyne, 3,3-dimethyl- c917920  
475 C6H10 1-Hexyne hexyne1  
476 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
477 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
478 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
479 C6H10 2-Hexyne c764352  
480 C6H10 cyclohexene cyclohexene  
481 C6H10 Cyclopentene, 1-methyl- c693890  
482 C6H10 Cyclopentene, 3-methyl- c1120623  
483 C6H10 Cyclopentene, 4-methyl- c1759815  
484 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
485 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
486 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
487 C6H12 (E)-2-Hexene e2hexene  
488 C6H12 (E)-3-methylpent-2-ene c616126  
489 C6H12 (E)-hex-3-ene e3hexene  
490 C6H12 (Z)-3-methylpent-2-ene c922623  
491 C6H12 (Z)-hex-2-ene z2hexene  
492 C6H12 (Z)-hex-3-ene z3hexene  
493 C6H12 2,3-dimethylbut-1-ene c563780  
494 C6H12 2,3-dimethyl-but-2-ene tmeet  
495 C6H12 3-methylenepentane c760214  
496 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
497 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
498 C6H12 Cyclohexane cyclohexane  
499 C6H12 Cyclopentane, methyl- c96377  
500 C6H12 Ethylcyclobutane c4806615  
501 C6H14 Butane, 2,2-dimethyl- buta22  
502 C6H14 Butane, 2,3-dimethyl- buta23  
503 C6H14 Hexane hexane  
504 C6H14 Pentane, 2-methyl- penta2  
505 C6H14 Pentane, 3-methyl- penta3  
506 C4N2 2-Butynedinitrile c4n2  
507 C2H2N4 sym-tetrazine ttz  
508 C3H3N3 1,3,5-Triazine triazine135  
509 CH3N5 5-Aminotetrazole c4418615  
510 C4H4N2 1,3-Diazine diazine13  
511 C4H4N2 Pyrazine pyrazine  
512 C4H4N2 Pyridazine pyridazine  
513 C4H4N2 Succinonitrile c110612  
514 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
515 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
516 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
517 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
518 C5H5N E-2,4-pentadienenitrile bdcn  
519 C5H5N Pyridine pyridine  
520 B3N3H6 borazine borazine  
521 C6H6 Fulvene fulvene  
522 C4H6N2 1H-Imidazole, 2-methyl- c693981  
523 C5H7N (E)-2-Pentenenitrile c26294984  
524 C5H7N (E)-3-Pentenenitrile c16529661  
525 C5H7N (Z)-2-Pentenenitrile c25899507  
526 C5H7N 1H-Pyrrole, 1-methyl- c96548  
527 C5H7N Cyclobutanecarbonitrile c4426113  
528 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
529 C5H9N Butanenitrile, 2-methyl- c18936179  
530 C5H9N Pentanenitrile c110598  
531 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
532 C6H10 Bicyclo[3.1.0]hexane c285585  
533 C5H11N Cyclopentanamine cypentam  
534 C5H11N Piperidine piper  
535 C4H12N2 1,2-Butanediamine c4426486  
536 C4H12N2 2-Methyl-1,2-propanediamine c811938  
537 Li2CO3 Lithium Carbonate li2co3  
538 C2H3NO3 Oxamic acid oxamic  
539 C4H4O2 2(5H)-Furanone furanone  
540 C4H4O2 2-Oxetanone, 4-methylene- c674828  
541 C2H4N2O2 Oxalamide oxalamide  
542 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
543 C3H4S3 1,3-Dithiolane-2-thione c822388  
544 C2H4O4 Formic acid dimer fadimer  
545 C4H5NO 3-Methylisoxazole isox3m  
546 C4H5NO Isoxazole, 5-methyl- c5765446  
547 C4H5NS 4-Methylthiazole c693958  
548 C5H6O 2-methylfuran furan2m  
549 C5H6S Thiophene, 2-methyl- c554143  
550 C5H6S Thiophene, 3-methyl- c616444  
551 C4H6O2 2,3-Butanedione c431038  
552 C4H6O2 2-Propenoic acid, methyl ester c96333  
553 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
554 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
555 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
556 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
557 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
558 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
559 C4H6OS Vinyl sulfoxide c1115157  
560 CH6N4S Carbonothioic dihydrazide thiacarb  
561 C2H6N2O2 (E)-Azodioxymethane c37765154  
562 C2H6N2O2 Dimethylnitroamine c4164287  
563 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
564 C2H6O3S Sulfurous acid, dimethyl ester c616422  
565 C4H7NO 2-Pyrrolidinone c616455  
566 C4H7NO Ethoxyacetonitrile etoaccn  
567 C4H7NO Methacrylamide c79390  
568 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
569 HCONH2CN2H4 formamide aminomethanimine dimer d13  
570 CH3CH(CH3)ONO Isopropyl nitrite c541424  
571 CH3CH(NH2)COOH Alanine alanine  
572 CH3NHCH2COOH Sarcosine sarcosine  
573 NH2CH2CH2COOH β–alanine betaalanine  
574 NH2COOC2H5 Urethane urethane  
575 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
576 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
577 C5H8O Methyl cyclopropyl ketone c765435  
578 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
579 NH2CONHC2H5 Urea, ethyl- c625525  
580 C4H8O2 1,3-Dioxane dioxan13  
581 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
582 C4H8O2 1,4-Dioxane dioxan14  
583 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
584 C4H8OS s-Ethyl thioacetate c625605  
585 C3H8O3 1,2,3-Propanetriol glycerin  
586 C3H8O2S (Methylsulfonyl)ethane c594434  
587 C4H9NO Butanamide c541355  
588 C4H9NO Propanamide, 2-methyl- c563837  
589 C5H10O 2-Butanone, 3-methyl- c563804  
590 C5H10O 2H-Pyran, tetrahydro- c142687  
591 C5H10O 2-Pentanone mpk  
592 C5H10O Cyclopentanol c96413  
593 C5H10O Oxetane, 3,3-dimethyl- c6921353  
594 C5H10O Pentanal pal  
595 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
596 C5H10S 3-Ethylthio-1-propene c5296628  
597 C5H10S Cyclopentanethiol c1679078  
598 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
599 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
600 C4H10O2 1,1-Dimethoxyethane c534156  
601 C4H10O2 1,3-Butanediol budiol13  
602 C4H10O2 1,4-Butanediol budiol14  
603 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
604 C4H10OS Diethyl sulfoxide c70291  
605 C4H10S2 1,4-Butanedithiol budisl14  
606 C4H11NO Diethylhydroxylamine c3710847  
607 C5H12O 1-Butanol, 2-methyl- c137326  
608 C5H12O 1-Butanol, 3-methyl- c123513  
609 C5H12O 1-Pentanol pentanol1  
610 C5H12O 2-Butanol, 3-methyl- c598754  
611 C5H12O 2-Pentanol peol2  
612 C5H12O 3-Pentanol pentan3ol  
613 C5H12O Butane, 1-methoxy- meobu  
614 C5H12O Propane, 1-ethoxy- proet  
615 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
616 C5H12S 1-Butanethiol, 2-methyl- c1878188  
617 C5H12S 1-Butanethiol, 3-methyl- c541311  
618 C5H12S 1-Pentanethiol c110667  
619 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
620 C5H12S 2-Butanethiol, 2-methyl- c1679090  
621 C5H12S 2-Butanethiol, 3-methyl- c2084186  
622 C5H12S Butane, 1-(methylthio)- c628295  
623 C5H12S Ethyl propyl sulfide c4110503  
624 C5H12S Propane, 2-(ethylthio)- c5145993  
625 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
626 CF3CN Acetonitrile, trifluoro- cf3cn  
627 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
628 B2F4 Diboron tetrafluoride b2f4  
629 C2F4 Tetrafluoroethylene c2f4  
630 C2F4+ Tetrafluoroethylene cation c2f4+  
631 C2FCl3 fluorotrichloroethene c2fcl3  
632 C2Cl4 Tetrachloroethylene c2cl4  
633 PCl5 Phosphorus pentachloride pcl5  
634 SbCl5 Antimony pentachloride sbcl5  
635 BrF5 bromine pentafluoride brf5  
636 ClF5 chlorinepentafluoride clf5  
637 IF5 pentafluoroiodine if5  
638 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
639 CH2BrCBr3 1,1,1,2-tetrabromo ethane c2h2br4  
640 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
641 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
642 C4H8Cl2 1,4-Dichlorobutane c110565  
643 C4H8Cl2 Butane, 1,2-dichloro- c616217  
644 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
645 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
646 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
647 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
648 C5H11Cl Pentane, 1-chloro- pencl1  
649 C6H5CH2 benzyl radical benzyl  
650 C6H5CH3 toluene toluene  
651 C7H8 cycloheptatriene cht  
652 C7H8 Quadricyclane qucy  
653 C7H12 Norbornane nor  
654 C7H14 cycloheptane c7h14  
655 C7H16 2-methylhexane 2mhex  
656 C7H16 3-methylhexane hex3m  
657 C7H16 heptane heptane  
658 C6H7N 2-Methylpyridine mp  
659 C6H5NH2 aniline aniline  
660 C6H13N 2-Methylpiperidine pip2m  
661 C6H13N cyclohexanamine cham  
662 C6H15N triethylamine tea  
663 N2O5 Dinitrogen pentoxide n2o5  
664 C4H2O3 Maleic Anhydride malan  
665 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
666 C5H4O2 furfural furfural  
667 C6H5O phenoxy radical phenoxy  
668 C5H5NO 2(1H)-Pyridinone c72762006  
669 C5H5NO 2(3H)-Pyridinone c9000048  
670 C5H5NO 2(5H)-Pyridinone c9000037  
671 C5H5NO 2-Pyridinol c109104  
672 C5H5NO 3(2H)-Pyridinone c9000004  
673 C5H5NO 3(4H)-Pyridinone c9000026  
674 C5H5NO 3(6H)-Pyridinone c9000015  
675 C5H5NO 3-Pyridinol c109002  
676 C5H5NO 4(1H)-Pryidinone c9000060  
677 C5H5NO 4(3H)-Pryidinone c9000059  
678 C5H5NO 4-Pyridinol c626642  
679 C6H5OH phenol phenol  
680 C6H6O 2,4-Cyclohexadienone c24599573  
681 C6H5SH Benzenethiol phsh  
682 HO2CCHNH2CH2OH Serine serine  
683 C4H8O2S Sulfolane sulfolane  
684 CH(C2H3)3 trivinyl methane tvm  
685 C6H10O cyclohexanone chexo  
686 C6H12O hexanal c6h12o  
687 C3H7OC3H7 di-n-propyl ether propr  
688 CF3COCl trifluoroacetyl chloride cf3cocl  
689 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
690 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
691 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
692 CCl3CHCl2 pentachloroethane ccl3chcl2  
693 C6H5F Fluorobenzene bzf  
694 C6H5Cl chlorobenzene bzcl  
695 C6H5Br bromobenzene bzbr  
696 C6H5CCH phenylacetylene phac  
697 C8H6 benzocyclobutadiene bcbd  
698 C8H6 Pentalene pentalene  
699 C6H5CHCH2 Styrene styrene  
700 C8H8 cubane cubane  
701 C8H8 cyclooctatetraene cot  
702 C6H5CH2CH3 Ethylbenzene etbz  
703 CH3C6H4CH3 meta-xylene mxylene  
704 CH3C6H4CH3 paraxylene pxylene  
705 C8H16 cyclooctane cyclooct  
706 (CH3)3CC(CH3)3 tetramethylbutane tmb  
707 C8H18 Octane c8h18  
708 C6H5CN phenyl cyanide phcn  
709 C6H12N2 Triethylenediamine ted  
710 C4O4-- squarate dianion c4o4--  
711 S8 Octasulfur s8  
712 C4H4N2O2 Uracil uracil  
713 C6H5OCH3 Anisole anisole  
714 C5H9NO2 Proline proline  
715 C6H12O2 Methyl pivalate c598981  
716 C6H12O2 Hexanoic acid hexa  
717 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
718 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
719 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
720 C2F6 hexafluoroethane c2f6  
721 IF7 Iodine heptafluoride if7  
722 C6H4F2 metadifluorobenzene mdfb  
723 C6H4F2 orthodifluorobenzene odfb  
724 C6H4F2 1,4-difluorobenzene pdfb  
725 C6H4Cl2 1,2-dichlorobenzene dcb12  
726 C6H4Cl2 1,3-dichlorobenzene dcb13  
727 C9H8 Indene indene  
728 C9H12 n-propyl benzene prbz  
729 C9H20 Nonane nonane  
730 C5H4N4 purine purine  
731 C8H7N Indole indole  
732 C3H3N3O3 cyanuric acid cyanuric  
733 C6H5NO2 Nitrobenzene c6h5no2  
734 C6H5COOH benzoic acid benzo  
735 CH3COC6H5 acetophenone acph  
736 C6H3F3 Benzene trifluoride 123 bzf3a  
737 C10H16 adamantane adamantane  
738 C6N4 Tetracyanoethylene tcne  
739 C10H22 Decane decane  
740 C4F6 perfluorobutadiene c4f6  
741 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
742 C3F8 perfluoropropane c3f8  
743 Fe(CO)5 Iron pentacarbonyl ipc  
744 Fe(C5H5)2 ferrocene fecp2  
745 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
746 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
747 C12H8 Acenaphthylene acenaph  
748 C12H8 biphenylene biph  
749 C12H10 biphenyl biphenyl  
750 C12H10 Heptalene heptalene  
751 C6H12O6 Inositol inositol  
752 C6F6 hexafluorobenzene c6f6  
753 C13H10 Fluorene fluorene  
754 C14H10 Anthracene anth  
755 C14H10 Phenanthrene phenanthrene  
756 C12H10N2 azobenzene azobenzene  
757 C6H5COC6H5 benzophenone benzophenone  
758 C16H10 Pyrene pyrene  
759 C18H12 Tetracene tetracene  
760 C19H16 Triphenylmethane tpm  
761 C24H12 Coronene coronene  
762 C60 Buckminsterfullerene c60