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

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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 B Boron atom 2PKh
50 B Boron atom 4PKh
51 B- Boron atom anion 3PKh
52 B+ Boron atom cation 1SKh
53 Al Aluminum atom 2PKh
54 Al- Aluminum atom anion 3PKh
55 Al+ Aluminum atom cation 1SKh
56 Sc Scandium atom 2DKh
57 Sc+ Scandium cation 3DKh
58 Ga Gallium atom 2P 
59 Ga- Gallium atom anion 3POh
60 Ga+ Gallium atom cation 1S 
61 BH Boron monohydride 1ΣC∞v
62 BH Boron monohydride 3ΠC∞v
63 BH- boron monohydride anion 2ΠC∞v
64 BH- boron monohydride anion 4ΣC∞v
65 BH+ boron monohydride cation 2ΣC∞v
66 AlH aluminum monohydride 1ΣC∞v
67 AlH- aluminum monohydride anion 2ΠC∞v
68 AlH+ aluminum monohydride cation 2ΣC∞v
69 ScH Scandium monohydride 1ΣC∞v
70 ScH+ Scandium monohydride cation 2ΣC∞v
71 GaH Gallium monohydride 1ΣC∞v
72 GaH+ Gallium monohydride cation 2ΣC∞v
73 BH2 boron dihydride 2A1C2v
74 BH2- boron dihydride anion 3B1C2v
75 BH2- boron dihydride anion 1A1C2v
76 BH2+ Boron dihydride cation 1ΣgD∞h
77 AlH2 aluminum dihydride 2A1C2v
78 AlH2- aluminum dihydride anion 1A1C2v
79 AlH2+ aluminum dihydride cation 1ΣgD∞h
80 BH3 boron trihydride 1A1'D3h
81 BH3- boron trihydride anion 2A2"D3h
82 BH3+ boron trihydride cation 2E'D3h
83 BH3+ boron trihydride cation 2B2C2v
84 BH3+ boron trihydride cation  C2v
85 AlH3 aluminum trihydride 1A1'D3h
86 AlH3- aluminum trihydride anion 2A2"D3h
87 AlH3- aluminum trihydride anion  C3v
88 AlH3+ aluminum trihydride cation 2ED3h
89 AlH3+ aluminum trihydride cation 2A1C2v
90 ScH3 Scandium trihydride 1A1'D3h
91 ScH3 Scandium trihydride 1A1C3v
92 GaH3 Gallium trihydride 1A1'D3h
93 BH4 borohydride 2B2C2v
94 BH4- borohydride anion 1A1Td
95 C Carbon atom 3P0Kh
96 C Carbon atom 3P1Kh
97 C- Carbon atom anion 4SKh
98 C- Carbon atom anion 2DKh
99 C+ Carbon atom cation 2PKh
100 Si Silicon atom 3PKh
101 Si Silicon atom 1SKh
102 Si- Silicon atom anion 4SKh
103 Si+ Silicon atom cation 2PKh
104 Ge Germanium atom 3PKh
105 Ge- Germanium anion 4SKh
106 Ge+ Germanium cation 2PKh
107 CH Methylidyne 2Π1/2C∞v
108 CH Methylidyne 4Σ-C∞v
109 CH- methylidyne anion 3ΣC∞v
110 CH+ Methylidyne cation 1ΣC∞v
111 SiH Silylidyne 2ΠC∞v
112 SiH- silicon monohydride anion 3ΣC∞v
113 SiH+ silicon monohydride cation 1ΣC∞v
114 GeH germylidene 2ΠC∞v
115 GeH+ Germaniun monohyrdide cation 1ΣC∞v
116 CH2 Methylene 3B1C2v
117 CH2 Methylene 3ΣGD∞h
118 CH2 Methylene 1A1C2v
119 CH2- methylene anion 2B1C2v
120 CH2+ methylene cation 2A1C2v
121 CH2+ methylene cation 2ΠD∞h
122 SiH2 silicon dihydride 1A1C2v
123 SiH2 silicon dihydride 3B1C2v
124 SiH2- silicon dihydride anion 2B1C2v
125 SiH2+ silicon dihydride cation 2A1C2v
126 GeH2 germylene 1A1C2v
127 GeH2- germylene anion 2B1C2v
128 CH3 Methyl radical 2A1D3h
129 CH3- methyl anion 1A1C3v
130 CH3+ methyl cation 1A1'D3h
131 SiH3 Silyl radical 2A1C3v
132 SiH3- Silyl anion 1A1C3v
133 SiH3+ Silyl cation 1A1'D3h
134 GeH3 Germyl radical 2A1C3v
135 GeH3+ germyl cation 1A1'D3h
136 CD4 methane-d4 1A1Td
137 CH2D2 methane-d2 1A1C2v
138 CH3D methane-d 1A1C3v
139 CH4 Methane 1A1Td
140 CH4- Methane anion 2A1Td
141 CH4- Methane anion 2A1C3v
142 CH4+ Methane cation 2B1C2v
143 CH4+ Methane cation 2T2Td
144 CH4+ Methane cation 2B2D2d
145 CHD3 methane-d3 1A1C3v
146 SiH2D2 silane-d2   
147 SiH4 Silane 1A1Td
148 GeH4 Germane 1A1Td
149 SiH5+ Silane, protonated   
150 N Nitrogen atom 4SKh
151 N- Nitrogen atom anion 3SKh
152 N+ Nitrogen atom cation 3PKh
153 P Phosphorus atom 4SKh
154 P- Phosphorus atom anion 3PKh
155 P+ Phosphorus atom cation 3PKh
156 V Vanadium atom 4FKh
157 V+ Vanadium atom cation 5DKh
158 As Arsenic atomic 4SKh
159 As- Arsenic anion 3PKh
160 As+ Arsenic cation 3PKh
161 NH Imidogen 3Σ-C∞v
162 NH Imidogen 1Σ+C∞v
163 NH- Imidogen anion 2ΠC∞v
164 NH+ imidogen cation 2ΠC∞v
165 PH phosphorus monohydride 3Σ-C∞v
166 PH phosphorus monohydride 1ΔC∞v
167 PH- phosphorus monohydride anion 2ΠC∞v
168 PH+ phosphorus monohydride cation 2ΠC∞v
169 AsH Arsenic monohydride 3ΣC∞v
170 AsH Arsenic monohydride 1ΣC∞v
171 AsH+ Arsenic monohydride cation 2ΠC∞v
172 ND2 Amidogen-d2 2B1C2v
173 NH2 Amino radical 2B1C2v
174 NH2- amino anion 1A1C2v
175 NH2+ Amino cation 3B1C2v
176 NH2+ Amino cation 1A1C2v
177 PH2 Phosphino radical 2B1C2v
178 PH2- Phosphino anion 1A1C2v
179 PH2+ Phosphino cation 1A1C2v
180 AsH2 Arsenic dihydride 2A1C2v
181 AsH2+ Arsenic dihydride cation 1A1C2v
182 ND3 Ammonia-d3 1A1C3v
183 NH3 Ammonia 1A1C3v
184 NH3- Ammonia anion 2A1C3v
185 NH3+ ammonia cation 2A2"D3h
186 PH3 Phosphine 1A1C3v
187 PH3+ Phosphine cation 2A1C3v
188 AsH3 Arsine 1A1C3v
189 AsH3+ Arsine cation 2A1C3v
190 AsH4+ Arsonium   
191 NH4 Ammonium radical   
192 NH4+ ammonium cation 1A1Td
193 PH4 Phosphoranyl radical   
194 PH4+ phosphonium cation   
195 O Oxygen atom 3SKh
196 O- Oxygen atom anion 2PKh
197 O+ Oxygen atom cation 4SKh
198 S Sulfur atom 3PKh
199 S Sulfur atom   
200 S- Sulfur atom anion 2PKh
201 S+ Sulfur atom cation 4SKh
202 Se Selenium atom 3PKh
203 Se- Selenium atom anion 2PKh
204 Se+ Selenium atom cation 4SKh
205 DO Hydroxyl-d 2ΠC∞v
206 OH Hydroxyl radical 2ΠC∞v
207 OH- hydroxide anion 1ΣC∞v
208 OH+ hydoxyl cation 3ΣC∞v
209 OH+ hydoxyl cation 1ΣC∞v
210 DS Mercapto-d 2ΠC∞v
211 HS Mercapto radical 2ΠC∞v
212 HS- mercapto anion 1ΣC∞v
213 HS+ sulfur monohydride cation 3ΣC∞v
214 CrH+ Chromium hydride cation 5ΣC∞v
215 HSe Selenium monohydride 2ΠC∞v
216 HSe- selenium monohydride anion 1ΣC∞v
217 HSe+ selenium monohydride cation 3ΣC∞v
218 HSe+ selenium monohydride cation 1ΣC∞v
219 D2O Deuterium oxide 1A1C2v
220 H2O Water 1A1C2v
221 H2O- water anion 2A1C2v
222 H2O- water anion 2A'Cs
223 H2O+ water cation 2B1C2v
224 HDO Water-d1 1A1C2v
225 D2S Hydrogen sulfide-d2 1A1C2v
226 H2S Hydrogen sulfide 1A1C2v
227 H2S- Hydrogen sulfide anion 2A'Cs
228 H2S+ Hydrogen sulfide cation 2B1C2v
229 H2Se Hydrogen selenide 1A1C2v
230 H2Se+ Hydrogen selenide cation 2B1C2v
231 H3O+ hydronium cation 1A1C3v
232 H3S+ Sulfonium cation 1A1C3v
233 H3Se+ Hydrogen Selenide, protonated 1A1C3v
234 F Fluorine atom 2PKh
235 F- Fluorine atom anion 1SKh
236 F+ Fluorine atom cation 3SKh
237 F+ Fluorine atom cation 1DKh
238 Cl Chlorine atom 2PKh
239 Cl- Chlorine atom anion 1SKh
240 Cl+ Chlorine atom cation 3PKh
241 Cl+ Chlorine atom cation 1DKh
242 Br Bromine atom 2PKh
243 Br- Bromine atom anion 1SKh
244 Br+ Bromine atom cation 3PKh
245 DF Hydrofluoric acid-d 1ΣC∞v
246 HF Hydrogen fluoride 1ΣC∞v
247 HF- hydrogen fluoride anion 2ΣC∞v
248 HF+ hydrogen fluoride cation 2ΠC∞v
249 DCl Hydrochloric acid-d 1ΣC∞v
250 HCl Hydrogen chloride 1ΣC∞v
251 HCl- hydrogen chloride anion 2ΣC∞v
252 HCl+ hydrogen chloride cation 2ΠC∞v
253 HBr hydrogen bromide 1ΣC∞v
254 HBr- hydrogen bromide anion 2ΣC∞v
255 HBr+ hydrogen bromide cation 2ΠC∞v
256 H2Cl+ dihydrogen monochloride cation 1A1C2v
257 H2Br+ protonated hydrogen bromide 2A1C2v
258 Ne Neon atom 1SKh
259 Ne Neon atom   
260 Ne- Neon atom anion 2SKh
261 Ne+ Neon atom cation 2PKh
262 Ar Argon atom 1SKh
263 Ar- Argon atom anion 2SKh
264 Ar+ Argon atom cation 2PKh
265 Kr Krypton atom 1SKh
266 Kr+ Krypton cation 2PKh
267 HeLi+ Helium Lithium cation   
268 NeH neon hydrogen 2ΣC∞v
269 NeH+ neon hydrogen cation 1ΣC∞v
270 ArH+ Argon hydride cation 1ΣC∞v
271 KrH+ Protonated Krypton 1ΣC∞v
272 H2Ar H2 Ar dimer 1ΣC∞v
273 Li2 Lithium diatomic 1ΣgD∞v
274 Li2- lithium diatomic anion 2ΣuD∞h
275 NaLi lithium sodium 1ΣC∞v
276 NaLi- lithium sodium anion 2ΣC∞v
277 NaLi+ lithium sodium cation 2ΣC∞v
278 Na2 Sodium diatomic 1ΣgD∞h
279 Na2- sodium diatomic anion 2ΣuD∞h
280 Na2+ sodium diatomic cation 2ΣgD∞h
281 LiBe Lithium Beryllium 2ΣC∞v
282 LiMg Lithium magnesium 2ΣC∞v
283 NaBe Sodium Beryllium 2ΣC∞v
284 NaMg Sodium Magnesium 2ΣC∞v
285 Be2 Beryllium diatomic 1ΣgD∞h
286 Be2 Beryllium diatomic 3ΠgD∞h
287 Be2- Beryllium diatomic anion 2ΠuD∞h
288 Be2+ Beryllium diatomic cation 2ΣuD∞h
289 BeMg Beryllium Magnesium 1ΣC∞v
290 Mg2 Magnesium diatomic 1ΣgD∞h
291 Mg2- magnesium diatomic anion 2ΠUD∞h
292 Mg2+ magnesium diatomic cation 2ΣuD∞h
293 Ca2 Calcium diatomic 1ΣGD∞h
294 LiB Lithium boride 3ΠC∞v
295 LiAl Lithium Aluminum   
296 NaAl Sodium aluminum 1ΣC∞v
297 BeB Beryllium monoboride 2ΠC∞v
298 B2 Boron diatomic 3ΣgD∞h
299 B2 Boron diatomic 1ΣgD∞h
300 B2 Boron diatomic 5ΣuD∞h
301 B2- Boron diatomic anion 4ΣgD∞h
302 B2+ Boron diatomic cation 2ΠD∞h
303 BAl Boron Aluminum 3ΣC∞v
304 Al2 Aluminum diatomic 3ΣgD∞h
305 Al2 Aluminum diatomic 1ΣgD∞h
306 Al2- aluminum diatomic anion 4ΣgD∞h
307 Al2+ aluminum diatomic cation 2ΣgD∞h
308 BGa Boron Gallium 3ΣC∞v
309 AlGa Aluminum Gallium 3ΣC∞v
310 AlGa Aluminum Gallium 1ΣC∞v
311 Ga2 Gallium diatomic 3Piu 
312 HBBH Diborane(2) 3ΣGD∞h
313 LiBH4 Lithium borohydride 1A1C3v
314 B2H4 Diborane(4) D2d 1A1D2d
315 HBHHBH Diborane(4) C2V 1A1C2v
316 B2H6 Diborane 1AgD2h
317 B2H6+ Diborane cation   
318 Al2H6 dialane 1AGD2h
319 Ga2H6 digallane 1AGD2h
320 LiC Lithium Carbide 4ΣC∞v
321 BeC Beryllium Carbide 3Σ-C∞v
322 BeC Beryllium Carbide   
323 CaC Calcium monocarbide   
324 BC boron monocarbide 4Σ-C∞v
325 BC boron monocarbide 2ΠC∞v
326 BC- boron monocarbide anion 3ΠuC∞v
327 BC- boron monocarbide anion 1Σg+C∞v
328 BC+ boron monocarbide cation 3ΣC∞v
329 BC+ boron monocarbide cation 1ΣC∞v
330 AlC Aluminum carbide 4ΣC∞v
331 BSi Boron silicide 4ΣC∞v
332 BSi Boron silicide 2ΣC∞v
333 C2 Carbon diatomic 1Σg+D∞h
334 C2 Carbon diatomic 3ΠuD∞h
335 C2- carbon diatomic anion 2ΣgD∞h
336 C2+ carbon diatomic cation 4ΣgD∞h
337 C2+ carbon diatomic cation 2ΠD∞h
338 SiC silicon monocarbide 3ΣC∞v
339 SiC silicon monocarbide 1ΣC∞v
340 SiC- silicon monocarbide anion 2ΣgC∞v
341 SiC+ silicon monocarbide cation 2ΠC∞v
342 Si2 Silicon diatomic 3ΣgD∞h
343 Si2 Silicon diatomic 1ΣgD∞h
344 Si2- silcon diatomic anion 2ΣgD∞h
345 Si2+ silcon diatomic cation 2ΠD∞h
346 GeC Germanium monocarbide 1ΣC∞v
347 GeC Germanium monocarbide   
348 SiGe Silicon Germanium   
349 Ge2 Germanium diatomic 3ΣgD∞h
350 C2H Ethynyl radical 2ΣC∞v
351 C2H- Ethynyl anion 1ΣC∞v
352 C2H+ Ethynyl cation 3ΠC∞v
353 C2H+ Ethynyl cation 1ΣC∞v
354 C2H2 Acetylene 1ΣgD∞h
355 C2H2+ acetylene cation 2ΠuD∞h
356 C2H2+ acetylene cation   
357 CCH2 vinylidene 1A1C2v
358 CCH2 vinylidene 3B2C2v
359 H2CC- vinylidene anion   
360 HCCH- acetylene anion   
361 HCCH- acetylene anion   
362 Si2H2 disilyne   
363 Si2H2 disilyne   
364 Si2H2 disilyne   
365 Si2H2 disilyne   
366 CH3Li methyl lithium 1A1C3v
367 CH2BH methyleneborane 1A1C2v
368 C2H3 vinyl 2A'Cs
369 C2H3- vinyl anion 1A'Cs
370 C2H3+ vinyl cation 1A1C2V bridging H
371 C2H3+ vinyl cation 1A1C2V HCCH2
372 C2H4 Ethylene 1AgD2h
373 C2H4- Ethylene anion 2AgC2h
374 C2H4+ Ethylene cation 2B3uD2h
375 C2H4+ Ethylene cation 2B3D2
376 CH3CH methylmethylene 3A"Cs
377 CH2SiH2 silaethylene 1A1C2v
378 Si2H4 Disilene   
379 Si2H4 Disilene   
380 Si2H4 Disilene   
381 CH3BH2 methylborane 1A'Cs
382 C2H5 Ethyl radical 2A'Cs
383 C2H5- Ethyl anion 1A'Cs
384 C2H5+ Ethyl cation 1A1C2v
385 C2H6 Ethane 1A1gD3d
386 C2H6 Ethane 1A1'D3h
387 C2H6+ ethane cation 2BgC2h
388 Si2H6 disilane 1EuD3d
389 GeH3CH3 methyl germane 1A1C3v
390 C2H7+ Ethane, protonated 1AC2
391 LiN Lithium Nitride 3ΣC∞v
392 LiN Lithium Nitride 1ΣC∞v
393 LiN+ Lithium Nitride cation 4ΣC∞v
394 LiP Lithium monophosphide   
395 LiP Lithium monophosphide   
396 BeN Beryllium mononitride 4ΣC∞v
397 BeN Beryllium mononitride 2ΠC∞v
398 BeN- Beryllium mononitride anion 1ΣC∞v
399 BeN+ Beryllium mononitride cation 3ΣC∞v
400 BeN+ Beryllium mononitride cation 1ΣC∞v
401 MgN Magnesium Nitride   
402 MgN Magnesium Nitride   
403 BN- boron nitride anion 2ΣC∞v
404 AlN- aluminum mononitride anion 2ΣC∞v
405 AlN+ aluminum mononitride cation 2ΠC∞v
406 BP Boron monophosphide 3ΠC∞v
407 BP Boron monophosphide 1ΣC∞v
408 AlP Aluminum monophosphide 3ΣC∞v
409 AlP Aluminum monophosphide 3ΠC∞v
410 AlP Aluminum monophosphide 1ΣC∞v
411 GaN Gallium mononitride 3ΠC∞v
412 GaN Gallium mononitride 1ΣC∞v
413 GaP Gallium monophosphide 3ΣC∞v
414 GaP Gallium monophosphide 1ΣC∞v
415 GaAs Gallium arsenide 3Π 
416 GaAs Gallium arsenide 1Σ 
417 BN boron nitride 3ΠC∞v
418 BN boron nitride 1ΣC∞v
419 BN+ boron nitride cation 2ΠC∞v
420 AlN Aluminum nitride 3ΠiC∞v
421 AlN Aluminum nitride 1ΣC∞v
422 CN Cyano radical 2ΣC∞v
423 CN- cyanide anion 1ΣC∞v
424 CN+ Cyano cation 1ΣC∞v
425 CP- carbon monophosphide anion 1ΣC∞v
426 CP+ carbon monophosphide cation 3ΣC∞v
427 CP+ carbon monophosphide cation 1ΣC∞v
428 SiN- silicon mononitride anion 1ΣC∞v
429 SiN+ silicon mononitride cation 3ΠC∞v
430 SiP Silicon monophosphide 2ΠC∞v
431 SiP- Silicon monophosphide anion 1ΣC∞v
432 SiP+ Silicon monophosphide cation 3ΣC∞v
433 SiP+ Silicon monophosphide cation 1ΣC∞v
434 N2 Nitrogen diatomic 1ΣgD∞h
435 N2 Nitrogen diatomic   
436 N2- nitrogen diatomic anion 2ΠgD∞h
437 N2+ diatomic nitrogen cation 2ΣgD∞h
438 PN Phosphorus mononitride 1ΣC∞v
439 PN- phosphorus nitride anion 2ΠC∞v
440 PN+ phosphorus nitride cation 2ΠC∞v
441 P2 Phosphorus diatomic 1ΣgD∞h
442 P2- phosphorus diatomic anion 2ΠgD∞h
443 P2+ phosphorus diatomic cation 2ΠUD∞h
444 AsN Arsenic mononitride 1ΣC∞v
445 AsP Arsenic monophosphide 1ΣC∞v
446 As2 Arsenic diatomic 1ΣgD∞h
447 HNB hydrogen nitrogen boron 2ΣC∞v
448 HCN Hydrogen cyanide 1ΣC∞v
449 HCN- Hydrogen cyanide anion 2A'Cs
450 HCN+ hydrogen cyanide cation 2ΠC∞v
451 HNC+ hydrogen isocyanide cation   
452 HCP+ Phosphaethyne cation   
453 NNH+ Dinitrogen monohydride cation 1ΣC∞v
454 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
455 LiNH2 lithium amide   
456 HBNH Boranimine 1ΣC∞v
457 CNH2 Aminomethylidyne radical 2B2C2v
458 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
459 H2CN Dihydrogen cyanide radical 2B2C2v
460 H2CN+ hydrocyanonium cation 1A1C2v
461 HCNH methyleneazane 2A'CS cis
462 HCNH methyleneazane 2A'CS trans
463 HCNH+ N-protonated HCN 1ΣC∞v
464 H2NN Isodiazene   
465 N2H2 (E)-diazene 1AgC2h
466 N2H2 (Z)-Diazene 1A1C2v
467 N2H2+ trans-diazene cation 2AGC2h
468 CH2NH Methanimine 1A'Cs
469 CH2NH+ Methanimine cation   
470 CHNH2 aminomethylene   
471 CHNH2+ Aminocarbene cation   
472 CH2PH Phosphaethene 1A'Cs
473 BH2NH2 Boranamine   
474 CH2NH2+ methyleneamine cation 1A1C2v
475 N2H4 Hydrazine 1AC2
476 N2H4+ hydrazine cation 2AGC2h
477 CH3NH2 methyl amine 1A'Cs
478 CH3NH2+ methyl amine cation 2A'Cs
479 SiH3NH2 Silane, amino   
480 N2H5+ protonated hydrazine 1A'Cs
481 BH3PH3 borane phosphine   
482 BH3NH3 borane ammonia 1A1C3v
483 CH3NH3 methyl ammonium radical 2A1C3v
484 CH3NH3+ protonated methylamine 1A1C3v
485 CH3PH3+ methyl phosphine, protonated 1A1C3v
486 NH3NH3 Ammonia Dimer 1A'Cs
487 N2H7+ ammonia ammonium dimer   
488 LiO lithium oxide 2ΣC∞v
489 LiO- lithium oxide anion 1ΣC∞v
490 LiO- lithium oxide anion 3ΣC∞v
491 LiO+ lithium oxide cation 3ΣC∞v
492 LiO+ lithium oxide cation 1ΣC∞v
493 LiS Lithium monosulfide 2ΠC∞v
494 LiS+ Lithium sulfide cation 3ΣC∞v
495 NaO sodium monoxide 2ΣC∞v
496 NaO- sodium oxide anion 1ΣC∞v
497 NaO+ sodium oxide cation 3ΣC∞v
498 NaS Sodium sulfide 2ΠC∞v
499 LiSe Lithium monoselenide   
500 BeO beryllium oxide 1ΣC∞v
501 BeO- Beryllium monoxide anion 2ΣC∞v
502 BeO+ Beryllium monoxide cation 2ΠC∞v
503 BeS beryllium sulfide 1ΣC∞v
504 MgO- magnesium oxide anion 2ΣC∞v
505 MgO+ magnesium oxide cation 2ΠC∞v
506 CaO Calcium monoxide 1ΣC∞v
507 MgS magnesium sulfide 1ΣC∞v
508 MgS- magnesium sulfide anion 2ΣC∞v
509 MgS+ magnesium sulfide cation 2ΠC∞v
510 CaS Calcium sulfide 1ΣC∞v
511 ZnS Zinc sulfide 1Σ+C∞v
512 BeS- Beryllium monosulfide anion 2ΣC∞v
513 BeS+ Beryllium monosulfide cation 2ΠC∞v
514 BO boron monoxide 2ΣC∞v
515 BO- boron monoxide anion 1ΣC∞v
516 AlO- Aluminum monoxide anion 1ΣC∞v
517 AlO+ aluminum monoxide cation 1ΣC∞v
518 BS- boron monosulfide anion 1ΣC∞v
519 BS+ boron monosulfide cation 1ΣC∞v
520 AlS- aluminum monosulfide anion 1ΣC∞v
521 AlS+ aluminum monosulfide cation 1ΣC∞v
522 ScO Scandium monoxide 2ΣC∞v
523 GaO Gallium monoxide 2ΣC∞v
524 GaS Gallium monosulfide   
525 BO+ boron monoxide cation 1ΣC∞v
526 CO Carbon monoxide 1ΣC∞v
527 CO Carbon monoxide 3ΠC∞v
528 CO- carbon monoxide anion 2ΠC∞v
529 CO+ carbon monoxide cation 2ΣC∞v
530 CS carbon monosulfide 1ΣC∞v
531 CS- carbon monosulfide anion 2ΠC∞v
532 CS+ carbon monosulfide cation 2ΣC∞v
533 SiO Silicon monoxide 1ΣC∞v
534 SiO- silicon monoxide anion 2ΠC∞v
535 SiO+ silicon monoxide cation 2ΣC∞v
536 SiS silicon monosulfide 1ΣC∞v
537 SiS- silicon monosulfide anion 2ΠC∞v
538 SiS+ silicon monosulfide cation 2ΣC∞v
539 TiO Titanium monoxide 3ΔC∞v
540 CSe Carbon monoselenide 1ΣC∞v
541 CSe- Carbon monoselenide anion 2ΠC∞v
542 CSe+ Carbon monoselenide cation 2ΣC∞v
543 GeO Germanium monoxide 1ΣC∞v
544 GeO+ Germanium monoxide cation 2ΣC∞v
545 GeS Germanium monosulfide 1ΣC∞v
546 SiSe Silicon Monoselenide   
547 SiSe+ Silicon Monoselenide cation   
548 GeSe Germanium monoselenide   
549 NO Nitric oxide 2ΠC∞v
550 NO- nitric oxide anion 3ΣC∞v
551 NO- nitric oxide anion 1ΔC∞v
552 NO+ nitric oxide cation 1ΣC∞v
553 NS Mononitrogen monosulfide 2ΠC∞v
554 NS- nitrogen sulfide anion 3ΣC∞v
555 NS- nitrogen sulfide anion 1ΣC∞v
556 NS+ nitrogen sulfide cation 1ΣC∞v
557 PO- phosphorus monoxide anion 3ΣC∞v
558 PO+ phosphorus monoxide cation 1ΣC∞v
559 PS phosphorus sulfide 2ΣC∞v
560 PS- phosphorus monosulfide anion 3ΣC∞v
561 PS- phosphorus monosulfide anion 1ΣC∞v
562 PS+ phosphorus monosulfide cation 1ΣC∞v
563 VO Vanadium monoxide 4Σ- 
564 AsO Arsenic monoxide 2ΠC∞v
565 NSe Nitrogen monoselenide 2ΠC∞v
566 AsS Arsenic monosulfide 2ΠC∞v
567 PSe Phosphorus monoselenide 2ΠC∞v
568 AsSe Arsenic monoselenide 2ΠC∞v
569 O2 Oxygen diatomic 3ΣgD∞h
570 O2 Oxygen diatomic 1ΔgD∞h
571 O2- oxygen diatomic anion 2ΠD∞h
572 O2-- dioxygen dianion   
573 O2+ diatomic oxygen cation 2ΠgD∞h
574 SO Sulfur monoxide 3ΣC∞v
575 SO Sulfur monoxide 1ΣC∞v
576 SO- sulfur monoxide anion 2ΠC∞v
577 SO+ sulfur monoxide cation 2ΠC∞v
578 S2 Sulfur diatomic 3ΣgD∞h
579 S2 Sulfur diatomic 1ΣD∞h
580 S2- sulfur diatomic anion 2ΠD∞h
581 S2+ sulfur diatomic cation 2ΠD∞h
582 SeO Selenium monoxide 3ΣC∞v
583 SeO Selenium monoxide 1?C∞v
584 SeO- selenium monoxide anion 2ΠC∞v
585 SeO+ selenium monoxide cation 2ΠC∞v
586 SeS Selenium monosulfide 3ΣC∞v
587 SeS- selenium monosulfide anion 2ΠC∞v
588 SeS+ selenium monosulfide cation 2ΠC∞v
589 Se2 Selenium diatomic 3ΣgD∞h
590 Se2 Selenium diatomic 1Σg+D∞h
591 Se2- selenium diatomic anion 2ΠD∞h
592 Se2+ selenium diatomic cation 2ΠgD∞h
593 LiOH lithium hydroxide 1ΣC∞v
594 BeOH beryllium monohydroxide 2A'Cs
595 BeOH beryllium monohydroxide 2ΣC∞v
596 HBO Boron hydride oxide 1ΣC∞v
597 HBS hydrogen boron sulfide 1ΣC∞v
598 COH Hydroxymethylidyne   
599 COH+ Carbon Monoxide, protonated 1ΣC∞v
600 HCO Formyl radical 2A'Cs
601 HCO- formyl anion 1A'Cs
602 HCO+ Formyl cation 1ΣC∞v
603 HCS Thioformyl radical 2A'Cs
604 HCS- Thioformyl anion 1A'Cs
605 HCS+ Thioformyl cation 1ΣC∞v
606 HNO Nitrosyl hydride 1A'Cs
607 HNO- Nitrosyl hydride anion 2A"Cs
608 HNO+ Nitrosyl hydride cation 2A'Cs
609 NOH Hydroxyimidogen 3A"Cs
610 NOH+ O-protonated nitric oxide 2A'Cs
611 HNS Sulfur imide 1A'Cs
612 HNS- Sulfur imide anion 2ACs
613 HO2 Hydroperoxy radical 2A"Cs
614 HO2- Hydroperoxy anion 1A'Cs
615 HO2+ Hydroperoxy cation 3A"Cs
616 HO2+ Hydroperoxy cation 1A'Cs
617 HSO+ Sulfur Monoxide, S-protonated   
618 SOH Sulfur Hydroxide   
619 SOH+ Sulfur Monoxide, protonated   
620 HS2 Thiosulfeno radical 2A"Cs
621 H2CO Formaldehyde 1A1C2v
622 H2CO- formaldehyde anion 2A'Cs
623 H2CO- formaldehyde anion   
624 H2CO+ formaldehyde cation 2B2C2v
625 HOCH hydroxycarbene 1A'CS trans
626 HOCH hydroxycarbene 1A'CS cis
627 H2CS Thioformaldehyde 1A1C2v
628 H2CS- thioformaldehyde anion   
629 H2CS- thioformaldehyde anion   
630 H2CS+ thioformaldehyde cation 2B2C2v
631 H2CSe Selenoformaldehyde   
632 H2NO nitroxide 2B1C2v
633 H2NO nitroxide 2A'Cs
634 H2O2 Hydrogen peroxide 1AC2
635 H2O2 Hydrogen peroxide 1AgC2h
636 H2O2+ Hydrogen peroxide cation 2BgC2h
637 H2O2+ Hydrogen peroxide cation 2A1C2v
638 H2OO water oxide   
639 HOSH hydrogen thioperoxide   
640 H2S2 Disulfane 1AC2
641 H2S2+ hydrogen disulfide cation 2BgC2h
642 H2Se2 hydrogen diselenide   
643 CH2OH Hydroxymethyl radical 2AC1
644 CH2OH+ hydroxymethyl cation 1A'Cs
645 CH3O- methoxy anion 1A1C3v
646 CH3O+ Methoxy cation 3A1C3v
647 H2CSH+ Thioformaldehyde, protonated 1A'Cs
648 NH2OH hydroxylamine 1A'Cs
649 NH2OH+ Hydroxylamine cation   
650 NH3O Ammonia Oxide 1A1C3v
651 H2POH Phosphinous acid 1A1'CS trans
652 H2POH Phosphinous acid 1A1'CS cis
653 H3PO Phosphine oxide 1A1C3v
654 NH2SH Thiohydroxylamine   
655 NH2SH Thiohydroxylamine   
656 NH3S sulfidoazane   
657 H3O2+ hydrogen peroxide, protonated 1A'Cs
658 CH3OH Methyl alcohol 1A'Cs
659 CH3OH- Methyl alcohol anion 2A'CS eclipsed
660 CH3OH+ Methyl alcohol cation 2A"Cs
661 CH3OH+ Methyl alcohol cation 2AC1
662 CH3SH Methanethiol 1A'Cs
663 CH3SH+ Methanethiol cation 2A"Cs
664 SiH3OH silanol   
665 NH2OH2+ protonated hydroxylamine   
666 NH3OH+ N-protonated hydroxylamine   
667 H2OH2O water dimer 1A'Cs
668 CH3OH2+ Methanol, protonated 1A'Cs
669 CH3SH2+ protonated methylsulfide 1A'Cs
670 H5O2+ Dihydroxonium ion 1AC2
671 LiF lithium fluoride 1ΣC∞v
672 LiCl lithium chloride 1ΣC∞v
673 LiCl- lithium chloride anion 2ΣC∞v
674 LiCl+ lithium chloride cation 2ΠC∞v
675 NaF sodium fluoride 1ΣC∞v
676 NaF- sodium fluoride anion 2ΣC∞v
677 NaF+ sodium fluoride cation 2ΣC∞v
678 NaCl Sodium Chloride 1ΣC∞v
679 NaCl- sodium chloride anion 2ΣC∞v
680 NaCl+ sodium chloride cation 2ΠC∞v
681 LiBr Lithium Bromide 1ΣC∞v
682 LiBr- lithium bromide anion 2ΣC∞v
683 LiBr+ lithium bromide cation 2ΠC∞v
684 NaBr Sodium Bromide 1ΣC∞v
685 NaBr- sodium bromide anion 2ΣC∞v
686 NaBr+ sodium bromide cation 2ΠC∞v
687 LiF- lithium fluoride anion 2ΣC∞v
688 LiF+ lithium fluoride cation 2ΠC∞v
689 BeF Beryllium monofluoride 2ΣC∞v
690 BeF- Beryllium monofluoride anion 1ΣC∞v
691 BeF+ Beryllium monofluoride cation 1ΣC∞v
692 BeCl beryllium monochloride 2ΣC∞v
693 MgF Magnesium monofluoride 2ΣC∞v
694 MgF- magnesium fluoride anion 1ΣC∞v
695 MgF+ magnesium fluoride cation 1ΣC∞v
696 MgCl magnesium monochloride 2ΣC∞v
697 MgCl- magnesium monochloride anion 1ΣC∞v
698 MgCl+ magnesium monochloride cation 1ΣC∞v
699 TiCl Titanium Monochloride 4ΣC∞v
700 ZnF Zinc monofluoride 2ΣC∞v
701 CaBr Calcium monobromide   
702 BeCl- beryllium monochloride anion 1ΣC∞v
703 BeCl+ beryllium monochloride cation 1ΣC∞v
704 BF Boron monofluoride 1ΣC∞v
705 BF- Boron monofluoride anion 2ΠC∞v
706 BF+ Boron monofluoride cation 2ΣC∞v
707 AlF Aluminum monofluoride 1Σ+C∞v
708 AlF- Aluminum monofluoride anion 2ΠC∞v
709 AlF+ Aluminum monofluoride cation 2ΣC∞v
710 BCl boron monochloride 1ΣC∞v
711 BCl- boron monochloride anion 2ΠC∞v
712 BCl+ boron monochloride cation 2ΣC∞v
713 AlCl Aluminum monochloride 1ΣC∞v
714 AlCl- aluminum monochloride anion 2ΠC∞v
715 AlCl+ aluminum monochloride cation 2ΣC∞v
716 ScF Scandium monofluoride 1ΣC∞v
717 BBr Boron monobromide 1ΣC∞v
718 GaF Gallium monofluoride 1ΣC∞v
719 GaF+ Gallium monofluoride cation 2ΣC∞v
720 AlBr Aluminum monobromide   
721 GaCl Gallium monochloride 1ΣGC∞v
722 GaCl+ Gallium monochloride cation 2ΣC∞v
723 GaBr Gallium monobromide   
724 CF Fluoromethylidyne 2ΠC∞v
725 CF- carbon monofluoride anion 3ΣC∞v
726 CF- carbon monofluoride anion 1ΣC∞v
727 CF+ carbon monofluoride cation 1ΣC∞v
728 CCl- carbon monochloride anion 3ΣC∞v
729 CCl+ carbon monochloride cation 1ΣC∞v
730 SiF silicon monofluoride 2ΠC∞v
731 SiF- silicon monofluoride anion 3ΣC∞v
732 SiF+ silicon monofluoride cation 1ΣC∞v
733 SiCl Clorosilylidyne 2ΠC∞v
734 SiCl- silicon monochloride anion 3ΣC∞v
735 SiCl+ silicon monochloride cation 1ΣC∞v
736 CBr Carbon monobromide 2ΠC∞v
737 GeF Germanium monofluoride 2ΠC∞v
738 GeF+ Germanium monofluoride cation 1ΣC∞v
739 GeCl Germanium monochloride 2ΠC∞v
740 GeCl+ Germanium monochloride cation   
741 SiBr Silicon monobromide 2ΠC∞v
742 SiBr+ Silicon monobromide cation   
743 NF nitrogen fluoride 3ΣC∞v
744 NF nitrogen fluoride 1ΣC∞v
745 NF- nitrogen monofluorine anion 2ΠC∞v
746 NF+ nitrogen monofluoirde cation 2ΠC∞v
747 NCl nitrogen monochloride 3ΣC∞v
748 NCl nitrogen monochloride 1ΣC∞v
749 NCl- nitrogen monochloride anion 2ΠC∞v
750 NCl+ nitrogen monochloride cation 2ΠC∞v
751 PF phosphorus monofluoride 3ΣC∞v
752 PF phosphorus monofluoride 1ΔC∞v
753 PF- phosphorus monofluoride anion 2ΠC∞v
754 PF+ phosphorus monofluoride cation 2ΠC∞v
755 PCl phosphorus chloride 3ΣC∞v
756 PCl phosphorus chloride 1ΣC∞v
757 PCl- phosphorus monochloride anion 2ΠC∞v
758 PCl+ phosphorus monochloride cation 2ΠC∞v
759 AsF Arsenic monofluoride 3ΣC∞v
760 AsF Arsenic monofluoride 1ΔC∞v
761 NBr nitrogen monobromide 3Σ-C∞v
762 AsCl Arsenic monochloride 3ΣC∞v
763 PBr Phosphorus monobromide   
764 FO Oxygen monofluoride 2ΠC∞v
765 FO- flourine oxide anion 1ΣC∞v
766 FO+ fluorine monoxide cation 3ΣC∞v
767 ClO Monochlorine monoxide 2ΠC∞v
768 ClO- chlorine monoxide anion 1ΣC∞v
769 ClO+ chlorine monoxide cation 3ΣC∞v
770 ClO+ chlorine monoxide cation 1ΣC∞v
771 SF Monosulfur monofluoride 2ΠC∞v
772 SF- sulfur monofluoride anion 1ΣC∞v
773 SF+ sulfur monofluoride cation 3ΣC∞v
774 SF+ sulfur monofluoride cation 1ΣC∞v
775 SCl sulfur monochloride 2ΠC∞v
776 SCl- sulfur monochloride anion 1ΣC∞v
777 SCl+ sulfur monochloride cation 3ΣgC∞v
778 SCl+ sulfur monochloride cation 1ΣC∞v
779 BrO Bromine monoxide 2ΠC∞v
780 BrO- Bromine monoxide anion 1ΣC∞v
781 BrO+ Bromine monoxide cation   
782 SeF Selenium monofluoride 2ΠC∞v
783 SBr Sulfur monobromide radical   
784 SBr+ Sulfur monobromide cation   
785 SeCl Selenium monochloride 2ΠC∞v
786 SeBr Selenium monobromide   
787 BrCl Bromine monochloride 1ΣC∞v
788 F2 Fluorine diatomic 1ΣgD∞h
789 F2- flourine diatomic anion 2ΣuD∞h
790 F2+ flourine diatomic cation 2ΠgD∞h
791 ClF Chlorine monofluoride 1Σ+C∞v
792 ClF- clorine monofluoride anion 2ΣC∞v
793 ClF+ clorine monofluoride cation 2ΠC∞v
794 Cl2 Chlorine diatomic 1ΣgD∞h
795 Cl2- chlorine diatomic anion 2ΣuD∞h
796 Cl2+ chlorine diatomic cation 2ΠgD∞h
797 BrF Bromine monofluoride 1ΣC∞v
798 BrF- bromine fluoride anion 2ΣC∞v
799 BrF+ bromine fluoride cation 2ΠC∞v
800 BrCl- bromine chloride anion 2ΣC∞v
801 BrCl+ bromine chloride cation 2ΠC∞v
802 Br2 Bromine diatomic 1ΣgD∞h
803 Br2- bromine diatomic anion 2ΣuD∞h
804 Br2+ bromine diatomic cation 2ΠgD∞h
805 HCF Fluoromethylene 1A'Cs
806 HCF Fluoromethylene 3A"Cs
807 HCCl Chloromethylene 1A'Cs
808 HCCl Chloromethylene 3A"Cs
809 HSiF fluorosilylene   
810 HSiCl Chlorosilylene   
811 HSiBr monobromosilylene   
812 CHBr bromomethylene 1A'Cs
813 CHBr bromomethylene 3A"Cs
814 HOF Hypofluorous acid 1A'Cs
815 HOCl hypochlorous acid 1A'Cs
816 HOCl+ hypochlorous acid cation   
817 HOBr Hypobromous acid 1A'Cs
818 HOBr+ Hypobromous acid cation 2A"Cs
819 F2H+ Fluorine, protonated 1A'Cs
820 FHF- Hydrogen difluoride anion 1ΣgD∞h
821 ClFH+ Chlorine fluoride, F-protonated   
822 FClH+ Chlorine fluoride, Cl-protonated   
823 Cl2H+ Chlorine, protonated 1A'Cs
824 CH2Br bromomethyl radical 2A'Cs
825 CH2Br bromomethyl radical   
826 CH2F fluoromethyl radical 2ACs
827 CH2F+ fluoromethyl cation   
828 CH2Cl+ chloromethyl cation   
829 CH2Cl chloromethyl radical 2A'Cs
830 CH2Cl chloromethyl radical 2B1C2v
831 NH2F monofluoroamine 1A'Cs
832 NH2Cl chloramine 1A'Cs
833 CH3F+ methyl fluoride cation   
834 CD3F methylfluoride-d3 1A1C3v
835 CH3F Methyl fluoride 1A1C3v
836 CD3Cl methyl chloride d3 1A1C3v
837 CH3Cl Methyl chloride 1A1C3v
838 SiH3F monofluorosilane 1A1C3v
839 SiH3Cl chlorosilane 1A1C1
840 CH3Br methyl bromide 1A1C3v
841 GeH3F monofluorogermane   
842 GeH3Cl monochlorogermane   
843 SiH3Br bromosilane 1A1C3v
844 NH3Cl+ protonated monochloroammonia   
845 CH3ClH+ methyl chloride, protonated   
846 NH4Cl Ammonium chloride   
847 LiNe+ Lithium Neon cation   
848 Ne2 Neon diatomic 1ΣgD∞h
849 Ne2+ Neon diatomic cation 2ΣuD∞h
850 Ar2 Argon diatomic 1SgD∞h
851 Ar2+ Argon diatomic cation 2ΣuD∞h
852 Li3 Lithium trimer 2B2C2v
853 Li3+ Lithium trimer cation 1A1'D3h
854 C3 carbon trimer 1ΣgD∞h
855 C3 carbon trimer 1A1C2v
856 C3+ carbon trimer cation 2ΣuD∞h
857 SiC2 Silicon dicarbide   
858 C3H3 cyclopropenyl radical 2A'Cs
859 C3H3+ Propargyl cation 1A1C2v
860 C3H4 cyclopropene 1A1C2v
861 CH2CCH2 allene 1A1D2d
862 CH3CCH propyne 1A'C3v
863 C3H5 Allyl radical 2A2C2v
864 C3H5 Allyl radical 2A"Cs
865 C3H5+ Allyl cation 1A1C2v
866 CH3CHCH 1-propenyl radical 2A'Cs
867 C3H6 Cyclopropane 1A1'D3h
868 CH2CHCH3 Propene 1A'Cs
869 C3H7 n-Propyl radical 2A"C1
870 C3H7+ cyclopropane, protonated   
871 CH3CHCH3 Isopropyl radical 2AC2
872 CH3CHCH3+ Isopropyl cation 1AC2
873 C3H8 Propane 1A1C2v
874 Si3H8 trisilane   
875 LiCN lithium cyanide 1ΣC*V LiCN
876 LiCN lithium cyanide 1A'Cs
877 LiCN lithium cyanide 1ΣC*V LiNC
878 NaCN Sodium Cyanide 1ΣC∞v
879 NaCN Sodium Cyanide 1ACs
880 NaCN Sodium Cyanide 1ΣC∞v
881 ZnCN Zinc monocyanide 2ΣC∞v
882 ZnNC Zinc isocyanide 2ΣC∞v
883 AlCN Aluminum monocyanide   
884 AlNC Aluminum isocyanide   
885 CN2 3H-Diazirin-3-ylidene 1A1C2v
886 CNN Diazocarbene   
887 NCN Cyanoimidogen 3ΣgD∞h
888 NCN Cyanoimidogen 1ΣgD∞h
889 N3 azide radical 2ΠgD∞h
890 N3+ azide cation 3ΣgD∞h
891 N3+ azide cation 3ΣC∞v
892 HCCN cyanomethylene 3A"Cs
893 HCCN cyanomethylene 3ΣC∞v
894 HCCN cyanomethylene   
895 HN3 hydrogen azide 1A'Cs
896 HN3+ Hydrazoic acid cation   
897 HNCNH diiminomethane 1AC2
898 CH2N2 diazirine 1A1C2v
899 CH2NN diazomethane 1A1C2v
900 NH2CN cyanamide 1A1C2v
901 HNNNH+ 1,2-Triazadienium   
902 NH2NN+ hydrazoic acid, protonated   
903 CH3CN Acetonitrile 1A1C3v
904 CH3CN- acetonitrile anion 2EC3v
905 CH3CN- acetonitrile anion 2A'Cs
906 CH3CN+ Acetonitrile cation 2A"Cs
907 CHNCH2 2H-Azirine   
908 CHNHCH 1H-Azirine   
909 H2CCNH Ethenimine   
910 H2CNCH methyleneaminomethylene   
911 HCCNH2 Ethynamine   
912 HCNCH2+ 2H-Azirine cation   
913 HNCNH2+ diiminomethane, protonated 1A'Cs
914 NCNH3+ Cyanamide, protonated 1A1C3v
915 NH2CNH+ cyanamide, cn protonated   
916 NH3CN+ cyanamide, amine protonated   
917 CH2CHNH vinylazine 2A"CS cis
918 CH2CHNH vinylazine 2A"CS trans
919 CH3CHN methylmethaniminyl radical 2A'Cs
920 CH2NCH3 N-methylmethanimine 1A'Cs
921 CH3CHNH ethanimine 1A'CS NH down
922 C2H5NH+ Protonated Aziridine 1A1C2v
923 C2H6N+ aziridine, protonated 1A1C2v
924 NH2CH2NH2 diaminomethane 1A1C2v
925 CH3CH2NH2 Ethylamine   
926 CH3PHCH3 dimethylphosphine 1A'Cs
927 (CH3)2NH2+ dimethylammonium cation 1A1C2v
928 CH3CH2NH3+ ethylamine, protonated 1A'Cs
929 Li2O dilithium oxide 1ΣgD∞h
930 Li2O+ dilithium oxide cation 2ΠD∞h
931 Li2S dilithium sulfide 1ΣGD∞h
932 Li2S dilithium sulfide 1A1C2v
933 Na2O disodium monoxide 1ΣgLinear
934 Na2O disodium monoxide 1A1C2v
935 Na2S Sodium sulfide   
936 Na2S Sodium sulfide   
937 LiO2 Lithium dioxide   
938 NaO2 Sodium superoxide   
939 CCO Dicarbon monoxide 3ΣC∞v
940 CCO Dicarbon monoxide 1ΠC∞v
941 CNO- fulminate 1ΣC∞v
942 NCO isocyanato radical 2ΠC∞v
943 NCO- cyanate 1ΣC∞v
944 SCN thiocyanato radical 2ΠC∞v
945 BO2- Boron dioxide anion 1ΣgD∞h
946 BO2+ Boron dioxide cation 3ΣgD∞h
947 N2O Nitrous oxide 1ΣC∞v
948 N2O- Nitrous oxide anion 2A'Cs
949 N2O+ Nitrous oxide cation 2ΠC∞v
950 NNS Nitrogen sulfide 1ΣC∞v
951 PPO Phosphorus oxide phosphide 1ΣC∞v
952 CO2 Carbon dioxide 1ΣgD∞h
953 CO2- Carbon dioxide anion 2A1C2v
954 CO2+ Carbon dioxide cation 2ΠgD∞h
955 CO2+ Carbon dioxide cation 2ΠC∞v
956 OCS Carbonyl sulfide 1ΣC∞v
957 OCS+ Carbonyl sulfide cation 2ΠC∞v
958 CS2 Carbon disulfide 1ΣgD∞h
959 CS2- Carbon disulfide anion 2A1C2v
960 CS2+ Carbon disulfide cation 2ΠD∞h
961 TiO2 Titanium dioxide 1A1C2v
962 SiS2 Silicon disulfide 1ΣGD∞h
963 GeO2 Germanium dioxide 1ΣgD∞h
964 OCSe Carbonyl selenide 1ΣC∞v
965 SCSe Carbon sulfide selenide   
966 GeS2 Germanium disulfide 1ΣGD∞h
967 CSe2 Carbon diselenide 1A1D∞h
968 NO2 Nitrogen dioxide 2A1C2v
969 NO2- Nitrogen dioxide anion 1A1C2v
970 NO2+ Nitrogen dioxide cation 1ΣGD∞h
971 NSO sulfinyl amidogen   
972 PO2- Phosphorus dioxide anion 1A1C2v
973 PO2+ Phosphorus dioxide cation 1ΣGD∞h
974 SNO Nitrogen oxide sulfide   
975 AsO2 Aresenic dioxide 2A1C2v
976 O3 Ozone 1A1Cs
977 O3- Ozone anion 2B1C2v
978 O3+ Ozone cation 2A1C2v
979 SO2 Sulfur dioxide 1A1C2v
980 SO2- Sulfur dioxide anion 2B1C2v
981 SO2+ Sulfur dioxide cation 2A1C2v
982 SSO Disulfur monoxide 1A'Cs
983 S3 Sulfur trimer 1A1C2v
984 S3 Sulfur trimer   
985 S3- Sulfur trimer anion 2B1C2v
986 S3+ Sulfur trimer cation 2B2C2v
987 SeO2 Selenium dioxide 1A1C2v
988 SeO2+ Selenium dioxide cation 2A1C2v
989 HCCO ketenyl radical 2ΠC∞v
990 HCCO ketenyl radical 2A"Cs
991 HCNO fulminic acid 1ΣC∞v
992 HCNO fulminic acid 1A'Cs
993 HNCS Isothiocyanic acid   
994 HSCN thiocyanic acid 1A'Cs
995 HNNO+ Nitrous oxide, N-protonated 1A'Cs
996 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
997 HCOO formate neutral radical 2A'Cs
998 HOCO Hydrocarboxyl radical 1A'cis
999 HOCO Hydrocarboxyl radical 1A'trans
1000 HOCO+ Hydrocarboxyl cation 1A'Cs
1001 HNO2+ nitrous acid cation 2A'Cs
1002 O3H+ protonated ozone 1A'Cs
1003 O3H+ protonated ozone   
1004 SO2H+ protonated sulfur dioxide 1A'Cs
1005 C2H2O Oxirene 1A1C2v
1006 CH2CO Ketene 1A1C2v
1007 CH2CO+ Ketene cation 2B1C2v
1008 CH2CS Thioketene   
1009 Be(OH)2 Beryllium hydroxide   
1010 Be(OH)2 Beryllium hydroxide   
1011 Mg(OH)2 Magnesium dihydroxide 1AC2
1012 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1013 NH2NO Nitrosamide 1AC1
1014 H2COO Dioxymethyl radical 2A'Cs
1015 H2COO+ dioxymethyl cation 2A'Cs
1016 HCOOH Formic acid   
1017 H2O3 Hydrogen trioxide 1AC2
1018 HSSSH trisulfane 1AC2
1019 HSSSH trisulfane 1A'Cs
1020 NaOCH3 Sodium methoxide 1A1C3v
1021 CH2BOH hydroxy(methylene)borane 1A'Cs
1022 BH3CO Borane carbonyl 1A1C3v
1023 CH3BO Borane, methyloxo- 1A1C3v
1024 CH2CHO Vinyloxy radical 2A"Cs
1025 CH2COH+ ketene, protonated   
1026 CH3CO Acetyl radical 2A'Cs
1027 CH3CO+ acetyl cation 1A1C3v
1028 CH2NOH formaldoxime 1A'Cs
1029 CH3NO nitrosomethane 1A'Cs
1030 CHONH2 formamide 1A'Planar
1031 CHONH2 formamide 1ANon-Planar
1032 CNOH3 1,2-oxaziridine 1AC1
1033 HOCHNH hydroxymethylimine 1A'CS H all up
1034 HOCHNH hydroxymethylimine 1A'CS OH down
1035 HOCHNH hydroxymethylimine 1A'CS CH up
1036 CHSNH2 thioformamide   
1037 NHCHSH Methanimidothioic acid   
1038 CH2OOH CH2OOH radical 2AC1
1039 CH3OO- methylperoxy anion 1A'Cs
1040 CH3OO+ methylperoxy cation 1A'Cs
1041 C2H4O Ethylene oxide 1A1C2v
1042 C2H4O+ ethylene oxide cation   
1043 CH3CHO Acetaldehyde 1A'Cs
1044 CH3CHO+ acetaldehyde cation   
1045 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1046 C2H4S Thiirane 1A1C2v
1047 CH2CHSH Ethenethiol   
1048 CH3CHS Thioacetaldehyde 1A'C1
1049 H2CONH2+ protonated formamide 1A'Cs
1050 NH2CHOH+ Formamide, O-protonated   
1051 CH2(OH)2 methanediol 1AC2
1052 CH3SSH Hydrogen methyl disulfide   
1053 HSCH2SH Methanedithiol   
1054 C2H4OH+ ethylene oxide, protonated 1A'Cs
1055 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1056 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1057 CH3CH2O Ethoxy radical 2A'Cs
1058 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1059 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1060 CH3OCH2 methoxymethyl radical 2AC1
1061 NH2CH2OH aminomethanol   
1062 CH3CH2SH ethanethiol 1A'Cs
1063 CH3CH2SH ethanethiol 1AC1
1064 CH3SCH3 Dimethyl sulfide 1A1C2v
1065 CH3SCH3+ dimethyl sulfide cation   
1066 CH3SeCH3 dimethylselenide 1A1C2v
1067 CuF2 Copper difluoride 2ΠgD∞h
1068 CNF iso cyanogen fluoride 1ΣC∞v
1069 BrCN Cyanogen bromide 1ΣC∞v
1070 FBO Boron monofluoride monoxide   
1071 BeF2 Beryllium fluoride 1ΣgD∞h
1072 MgF2 Magnesium fluoride 1ΣgD∞h
1073 BeCl2 Beryllium chloride 1ΣgD∞h
1074 CaCl2 Calcium Chloride 1ΣgD∞h
1075 BeBr2 Beryllium bromide   
1076 CaBr2 Calcium dibromide   
1077 FCO Carbonyl fluoride 2A'Cs
1078 FCO+ Carbonyl fluoride cation 1ΣC∞v
1079 ClCO carbonyl monochloride 2A'Cs
1080 BF2 Boron difluoride radical 2A1C2v
1081 FNO Nitrosyl fluoride 1A'Cs
1082 ClNO Nitrosyl chloride 1A'Cs
1083 FNS Thionitrosyl fluoride 1A'Cs
1084 FSN Thiazyl fluoride 1A'Cs
1085 OPCl Phosphorus oxychloride   
1086 BrNO Nitrosyl bromide 1A'Cs
1087 CF2 Difluoromethylene 1A1D∞h
1088 CF2 Difluoromethylene 3B1C2v
1089 CF2- Difluoromethylene anion 2B1C2v
1090 CF2+ Difluoromethylene cation 2A1C2v
1091 CFCl chlorofluoromethylene 1A'Cs
1092 SiF2 Silicon difluoride 1A1C2v
1093 SiF2 Silicon difluoride 3B1C2v
1094 SiF2+ Silicon difluoride cation 2A1C2v
1095 CCl2- dichloromethylene anion 2B1C2v
1096 CCl2+ dichloromethylene cation 2A1C2v
1097 GeF2 Germanium difluoride 1A1C2v
1098 GeCl2 Germanium dichloride 1A1C2v
1099 CBr2 dibromomethylene 1A1C2v
1100 CBr2 dibromomethylene 3B1C2v
1101 FOO+ Fluorine dioxide cation   
1102 ClOO+ chloroperoxy cation 1A'Cs
1103 OClO Chlorine dioxide 2B1D∞h
1104 OClO- Chlorine dioxide anion 1A'Cs
1105 OClO+ Chlorine dioxide cation 1A1C2v
1106 ClSO Sulfur chloride oxide 2A"Cs
1107 BrOO Bromine dioxide   
1108 OBrO Bromine dioxide radical 2B1C2v
1109 NF2+ Difluoroamino cation 1A1C2v
1110 PF2 Phosphorus difluoride   
1111 PF2+ Phosphorus difluoride cation   
1112 FClO chlorosyl fluoride 1A'Cs
1113 ClOF Chlorine hypofluorite 1A'Cs
1114 SF2 sulfur difluoride 1A1C2v
1115 SF2- sulfur difluoride anion 2A'Cs
1116 SF2- sulfur difluoride anion 2ΠD∞h
1117 SF2+ sulfur difluoride cation 2B1C2v
1118 SCl2 Sulfur dichloride 1A1C2v
1119 SeF2 Selenium difluoride   
1120 BrOCl Bromine hypochlorite 1A'Cs
1121 SeCl2 Selenium Dichloride   
1122 SBr2 Sulfur dibromide   
1123 SeBr2 Selenium dibromide   
1124 BrOBr Bromine oxide 1A1C2v
1125 F3- trifluoride anion 1ΣgD∞h
1126 Cl3- trichloride anion 1ΣgD∞h
1127 Br3- tribromide anion   
1128 SFCl Sulfur chloride fluoride   
1129 HCCF Fluoroacetylene 1ΣC∞v
1130 HCCF+ fluoroacetylene cation 2ΠC∞v
1131 HCCCl Chloroacetylene 1ΣC∞v
1132 HCCBr bromoacetylene 1ΣC∞v
1133 HFCO+ formyl fluoride cation 2A'Cs
1134 COHCl Formyl chloride 1A'Cs
1135 COHBr Formyl bromide 1A'Cs
1136 CHCl2 dichloromethyl radical 2B1C2v
1137 CHCl2 dichloromethyl radical 2A'Cs
1138 CHF2 difluoromethyl radical 2ACs
1139 CHF2+ difluoromethyl cation   
1140 CHFCl Chlorofluoromethyl radical   
1141 CHFCl+ Chlorofluoromethyl cation   
1142 CHCl2+ dichloromethyl cation   
1143 CHBr2 dibromomethyl radical   
1144 HOClO Chlorous acid 1AC1
1145 NHF2 difluoramine   
1146 NHCl2 dichloroamine   
1147 CH2F2 Methane, difluoro- 1A1C2v
1148 SiH2F2 difluorosilane   
1149 CH2Cl2 Methylene chloride 1A1C2v
1150 CH2BrF Methane, bromofluoro- 1A'Cs
1151 CH2BrCl Methane, bromochloro- 1A'Cs
1152 CH2Br2 dibromomethane 1A1C2v
1153 SiH2Cl2 dichlorosilane 1A1C2v
1154 CH3MgBr Methyl Magnesium Bromide   
1155 CH2CHF Ethene, fluoro- 1A'Cs
1156 CH2FOH fluoromethanol   
1157 CH3OCl methyl hypochlorite 1A'Cs
1158 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1159 CHClCH3 1-chloroethyl radical 2AC1
1160 C2H5Br Ethyl bromide 1A'Cs
1161 KrF2 Krypton difluoride 1ΣGD∞h
1162 B4H10 Tetraborane(10) 1A1C2v
1163 C4 Carbon tetramer 3ΣgD∞h
1164 C4 Carbon tetramer   
1165 C4+ Carbon tetramer cation 2ΠgD∞h
1166 C4H2 Diacetylene 1ΣgD∞h
1167 C4H2+ diacetlyene cation 2ΠgD∞h
1168 C4H4 cyclobutadiene 1AgD2h
1169 C4H4 Tetrahedrane   
1170 CH2CHCHCH2 1,3-Butadiene 1AC2
1171 CHCCH2CH3 1-Butyne 1A'Cs
1172 CH3CHCHCH2 methylallyl radical 2A"Cs
1173 C4H8 methylcyclopropane 1A'Cs
1174 CH2CHCH2CH3 1-Butene 1AC1
1175 CH3CH2CH2CH3 Butane 1AgAnti
1176 CH3CH2CH2CH3 Butane 1AGauche
1177 Li3N trilithium nitride 1A'D3h
1178 Li3N trilithium nitride 1A1C3v
1179 C2N2 Cyanogen 1ΣgD∞h
1180 C2N2+ Cyanogen cation 2ΠgD∞h
1181 P4 Phosphorus tetramer 1A1Td
1182 As4 Arsenic tetramer 1A1Td
1183 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1184 H2CNCN cyanamide, methylene   
1185 HNCCNH Ethenediimine   
1186 C3H3N+ acrylonitrile cation 2A"Cs
1187 CH3N3 methyl azide 1A'Cs
1188 NH2CCNH2 Diaminoacetylene 1AC2
1189 NH2CH2CN Aminoacetonitrile 1A'Cs
1190 CH3NHN2+ methyl azide, protonated 1AC1
1191 C2H5CN ethyl cyanide 1A'Cs
1192 CH5N3 Guanidine 1AC1
1193 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1194 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1195 H2NCHCHNH2 diaminoethylene   
1196 CH6N3+ guanidinium 1A1'D3h
1197 CH6N3+ guanidinium 1A1D3
1198 CH7N3 triaminomethane   
1199 C4H8 cyclobutane 1A1D2d
1200 CH3NHNHCH3 dimethyl hydrazine 1AC2
1201 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1202 P(CH3)3 trimethylphosphine 1A1C3v
1203 N(SiH3)3 trisilylamine   
1204 As(CH3)3 trimethyl arsine 1A1C3v
1205 (CH3)3NH+ protonated trimethyl amine   
1206 C3H7NH3+ n-propylamine, protonated 1A'Cs
1207 Na2O2 disodium dioxide   
1208 C3O Tricarbon monoxide 1ΣC∞v
1209 ONNO NO dimer 1Agtrans C2H
1210 ONNO NO dimer 1A1cis C2V
1211 S2N2 Disulfur dinitride 1AGD2h
1212 CS3-- Carbonotrithioate   
1213 NO3- nitrate anion 1A1'D3h
1214 NO3+ nitrogen trioxide cation 1A1C2v
1215 NO3+ nitrogen trioxide cation 1A1'D3h
1216 SO3 Sulfur trioxide 1A1'D3h
1217 SO3- Sulfur trioxide anion 2A1pyramidal
1218 SO3- Sulfur trioxide anion 2A2"planar
1219 SO3-- Sulfate dianion   
1220 SO3+ Sulfur trioxide cation 2A2'D3h
1221 SeO3 selenium trioxide 1A1'D3h
1222 S4 Sulfur tetramer   
1223 S4 Sulfur tetramer   
1224 S4 Sulfur tetramer   
1225 HCO3- bicarbonate anion   
1226 HNO3 Nitric acid 1A'Cs
1227 HSO3 Hydroxysulfonyl radical 2AC1
1228 NH2NO2 nitramide 1A'Cs
1229 C3H2O Propadienal   
1230 C3H2O Propadienal   
1231 C2H2O2 Ethanedial 1AgC2h
1232 H2CO3 Carbonic acid 1A1C2v
1233 H2NO3+ Nitric Acid, Protonated 1A1C2v
1234 H2SO3 Sulfurous acid 1A'Cs
1235 CH3NCO methylisocyante   
1236 HOCH2CN cyanomethanol   
1237 CH3NO2 Methane, nitro- 1A'Cs
1238 NH2COOH Carbamic acid 1A'Cs
1239 NH2COOH Carbamic acid 1AC1
1240 H3AlO3 Aluminum hydroxide   
1241 H3CO3+ carbonic acid, protonated 1A'C3h
1242 CH2CHCHO Acrolein 1A'Cs
1243 CH2CHCHO Acrolein   
1244 NH2CONH2 Urea 1A'Cs
1245 NH2CONH2 Urea 1A1C2v
1246 C2H4O2 1,3-dioxetane 1AgD2h
1247 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1248 NH3COOH+ protonated Carbamic acid 1A'Cs
1249 CH3COCH2 Acetonyl radical 2A"Cs
1250 CH2C(OH)NH2 1-amino vinyl alchohol   
1251 CH3C(OH)=NH Ethaninidic acid   
1252 CH3CHNOH Acetaldoxime 1A'CS cis
1253 HCONHCH3 N-methylformamide 1A'CS cis
1254 HCONHCH3 N-methylformamide 1A'CS trans
1255 CH3CSNH2 Ethanethioamide   
1256 CH5N2O+ urea, N-protonated 1A'Cs
1257 H2NCOHNH2+ urea, protonated 1A'Cs
1258 C2H5OO ethylperoxy radical 2A'Cs
1259 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1260 C3H5OH Cyclopropanol 1AC1
1261 C3H6O 2-Propen-1-ol 1AC1
1262 C3H6O Acetone enol 1A'Cs
1263 C3H6O Oxetane 1A1C2v
1264 C3H6O Oxetane 1A'Cs
1265 CH3CH2CHO Propanal 1A'Cs
1266 CH3COCH3- acetone anion 2A'Cs
1267 CH3CSCH3 Thioacetone 1A1C2v
1268 CH3OOCH3 dimethylperoxide 1AgC2h
1269 CH3OOCH3 dimethylperoxide 1AC2
1270 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1271 C3H7OH 1-Propanol   
1272 CH3OC2H5 Ethane, methoxy- 1A'Cs
1273 Li2F2 Lithium fluoride dimer   
1274 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1275 FNO2 Nitryl fluoride 1A1C2v
1276 FONO Nitrosyl hypofluorite 1A'CS cis
1277 ClONO chlorine nitrite 1A'CS cis
1278 BrONO Bromine nitrite 1A'CS trans
1279 CF2O Carbonic difluoride 1A1C2v
1280 CF2O+ Carbonic difluoride cation   
1281 COFCl Carbonic chloride fluoride 1A'Cs
1282 Cl2CS Thiophosgene 1A1C2v
1283 COBr2 Carbonic dibromide 1A1C2v
1284 BF3 Borane, trifluoro- 1A'D3h
1285 BF3- Borane, trifluoro- anion 2A1D3h
1286 BF3- Borane, trifluoro- anion 2A1C3v
1287 BF3+ boron trifluoride cation 2A2'D3h
1288 BF3+ boron trifluoride cation 2B2C2v
1289 BF3+ boron trifluoride cation   
1290 AlF3 Aluminum trifluoride 1A1'D3h
1291 BClF2 Chlorodifluoroborane   
1292 ScF3 Scandium trifluoride 1A1'D3h
1293 BCl3 Borane, trichloro- 1A1'D3h
1294 BCl3+ Boron Trichloride cation   
1295 GaF3 Gallium trifluoride 1A1'D3h
1296 GaCl3 Gallium trichloride 1A1'D3h
1297 BBr3 Boron tribromide 1A1'D3h
1298 CF3- Trifluoromethyl anion 1A1C3v
1299 CF3+ Trifluoromethyl cation 1A1'D3h
1300 CF2Cl difluorochloromethyl radical   
1301 SiF3 Silicon trifluoride radical 2A1C3v
1302 SiF3+ Silicon trifluoride cation 1A1'D3h
1303 CFCl2 dichlorofluoromethyl radical   
1304 CCl3- Trichloromethyl anion 1A1C3v
1305 CCl3+ Trichloromethyl cation 1A1'D3h
1306 CBr3 tribromomethyl radical   
1307 FOOF Perfluoroperoxide 1AC2
1308 ClO2F Chloryl fluoride 1A'Cs
1309 F2SO Thionyl Fluoride 1A'Cs
1310 ClOOCl Dichlorine dioxide 1AC2
1311 FSSF Difluorodisulfane 1AC2
1312 S2F2 Thio-thionyl fluoride 1A'Cs
1313 SOCl2 thionyl chloride 1A'Cs
1314 SSCl2 Thiothionyl chloride   
1315 NF3 Nitrogen trifluoride 1A1C3v
1316 NF3- Nitrogen trifluoride anion 2A1C3v
1317 NCl3 nitrogen trichloride 1A1C3v
1318 AsF3 Arsenic trifluoride 1A1C3v
1319 AsCl3 Arsenous trichloride 1A1C3v
1320 NBr3 Nitrogen Tribromide 1A1C3v
1321 PBr3 Phosphorus tribromide 1A1C3v
1322 SF3 Sulfur trifluoride 2A'Cs
1323 ClF3 Chlorine trifluoride 1A1'D3h
1324 ClF3 Chlorine trifluoride 1A1C2v
1325 HClO3 Chloric Acid 1A'Cs
1326 HClO3 Chloric Acid 1AC1
1327 CHF3 Methane, trifluoro- 1A1C3v
1328 SiHF3 trifluorosilane   
1329 CDCl3 trichloromethane-d 1A1C3v
1330 CHBrF2 Methane, bromodifluoro- 1A'Cs
1331 CHFClBr fluorochlorobromomethane 1AC1
1332 CHBrCl2 Methane, bromodichloro- 1A'Cs
1333 CHBr2F dibromofluoromethane   
1334 CHClBr2 Methane, dibromochloro- 1A'Cs
1335 NF3H+ protonated nitrogen trifluoride 1A1C3v
1336 AsF3H+ Arsenic trifluoride, protonated   
1337 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1338 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1339 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1340 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1341 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1342 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1343 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1344 C2H4F2 1,2-difluoroethane 1AgC2H anti
1345 C2H4F2 1,2-difluoroethane 1AC2 gauche
1346 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1347 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1348 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1349 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1350 CH2BrCH2Cl 1-bromo-2-chloroethane   
1351 CH2BrCH2Cl 1-bromo-2-chloroethane   
1352 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1353 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1354 CH2CHCH2F Allyl Fluoride   
1355 CH2CHCH2F Allyl Fluoride   
1356 CH3CHCHF trans-1-Fluoro-1-propene   
1357 CH2FCH2OH 2-fluoroethanol   
1358 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1359 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1360 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1361 CH2FCH2CH3 1-Fluoropropane   
1362 CH3CHFCH3 2-Fluoropropane 1A'Cs
1363 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1364 CH3CH2CH2Br n-propyl bromide 1A'Cs
1365 CH3CHBrCH3 i-propyl bromide 1A'Cs
1366 B5H9 pentaborane9   
1367 C5H4 pentatetraene   
1368 C5H5 cyclopentadienyl radical 2B1C2v
1369 C5H5- cylopentadienyl anion 1A1'D5h
1370 C5H6 Propellane 1A1D3h
1371 C5H7 cyclopentenyl radical 2A2C2v
1372 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1373 C5H8 Bicyclo[1.1.1]pentane   
1374 C5H8 Ethenylcyclopropane 1A'Cs
1375 CH2CHCH2CH2CH3 1-pentene 1AC1
1376 CH2N4 1H-Tetrazole 1A'Cs
1377 C3H3N2 imidazolyl radical 2B1C2v
1378 C3H3N2- imidizolyl anion 1A1C2v
1379 C4H4N pyrrolide radical 2A2C2v
1380 C4H4N- pyrrolide anion 1A1C2v
1381 C3H4N2 1H-Imidazole 1A'Cs
1382 C3H4N2 2H-Imidazole 1A1C2v
1383 C3H4N2 4H-Imidazole 1A'Cs
1384 C4H5N Pyrrole 1A1C2v
1385 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1386 C4H6N+ pyrrole, beta-protonated 1A'Cs
1387 C4H6N+ pyrrole, protonated 1A1C2v
1388 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1389 CH3CH2CH2CN Butanenitrile 1A'Cs
1390 NH(C2H5)2 diethylamine 1A'Cs
1391 NC4H12+ tetramethyl ammonium cation 1A1Td
1392 C3O2 Carbon suboxide 1ΣGD∞h
1393 C3O2+ Carbon suboxide cation 2ΠUD∞h
1394 B2O3 diboron trioxide   
1395 B2O3 diboron trioxide   
1396 MgCO3 Magnesium Carbonate 1A1C2v
1397 BeCO3 Beryllium Carbonate 1A1C2v
1398 ONONO Nitrosyl nitrite 1A1C2v
1399 HOONO2 peroxy nitric acid 1AC1
1400 HSO4- bisulfate anion 1A'Cs
1401 C3H2O2 Propiolic acid 1A'Cs
1402 CHOOCHO diformyl ether   
1403 H2SO4 Sulfuric acid 1AC1
1404 H2SeO4 Selenic acid 1AC2
1405 C3H3NO Oxazole 1A'Cs
1406 C3H3NS Thiazole   
1407 H3PO4 Phosphoric Acid 1AC3
1408 CH3COCCH 3-butyn-2-one 1A'Cs
1409 C4H4Se selenophene   
1410 C3H4O2 Methyl glyoxal 1A'Cs
1411 HOCHCCHOH allenediol 1AC2
1412 C2H4O3 1,2,3-trioxolane 1A'Cs
1413 HOCH2COOH Hydroxyacetic acid 1ACs
1414 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1415 CH3OCH2CN Methoxyacetonitrile 1AC1
1416 CH3SO2NH2 methanesulfonamide 1A'Cs
1417 CH2CHSCHCH2 Divinyl sulfide   
1418 CH3CH2COOH Propanoic Acid 1A'Cs
1419 HCOOC2H5 Ethyl formate 1A'Cs
1420 C2H6O2S Dimethyl sulfone 1A1C2v
1421 C4H8S Thiophene, tetrahydro- 1AC1
1422 C4H10O 1-Butanol 1A'Cs
1423 C4H10O Methyl propyl ether 1AC1
1424 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1425 C4H9SH 1-Butanethiol   
1426 ClONO2 Chlorine nitrate 1A'Cs
1427 BrONO2 Bromine nitrate 1A'Cs
1428 SO2F2 Sulfuryl fluoride 1A1C2v
1429 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1430 CF2Cl2 difluorodichloromethane 1A1C2v
1431 TiF4 Titanium tetrafluoride 1A1Td
1432 CF3Br Bromotrifluoromethane 1A1C3v
1433 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1434 CBrCl2F bromodichlorofluoromethane   
1435 CBrCl3 Methane, bromotrichloro- 1A1C3v
1436 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1437 GeCl4 Germanium Tetrachloride 1A1Td
1438 CBr2ClF dibromochlorofluoromethane   
1439 CBr2Cl2 dibromodichloromethane 1A1C2v
1440 CFBr3 fluorotribromomethane 1A1C3v
1441 CBr3Cl tribromochloromethane 1A1C3v
1442 CBr4 Carbon tetrabromide 1A1Td
1443 SiBr4 Silicon tetrabromide 1A1Td
1444 GeBr4 Germanium tetrabromide   
1445 ClOF3 Chlorine trifluoride oxide 1A'Cs
1446 SF4 Sulfur tetrafluoride 1A1C2v
1447 SeF4 Selenium tetrafluoride   
1448 SCl4 Sulfur tetrachloride   
1449 C2HF3+ Trifluoroethylene cation 2A"Cs
1450 HClO4 perchloric acid 1ACs
1451 CF3OH trifluoromethanol 1A'Cs
1452 CH2ClCCCl 1,3-dichloropropyne   
1453 CHCl2CCH 3,3-dichloropropyne   
1454 CHCl2CHO dichloroacetaldehyde 1AC1
1455 CHCl2CHO dichloroacetaldehyde   
1456 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1457 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1458 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1459 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1460 SiCl3CH3 methyltrichlorosilane 1A1C3v
1461 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1462 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1463 CH2FCH2CH2F 1,3-difluoropropane   
1464 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1465 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1466 C2H2N2O Furazan   
1467 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1468 NH3BF3 Amminetrifluoroboron 1A1C3v
1469 C6H2 hexatriyne 1ΣgD∞h
1470 C6H5- phenyl anion 1A1C2v
1471 C6H6 Prismane   
1472 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1473 C6H6 Benzvalene 1A1C2v
1474 C6H6 Dewar Benzene   
1475 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1476 C6H6 Trimethylenecycopropane 1A'D3h
1477 C6H7+ benzene, protonated 1A1C2v
1478 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1479 C6H10 1,5-Hexadiene 1AgC2
1480 C6H10 3-Hexyne 1A1C2v
1481 C6H12 (E)-hex-3-ene 1AGCi
1482 C6H12 (Z)-hex-3-ene 1AC2
1483 C6H12 2,3-dimethylbut-1-ene 1A'C2
1484 C6H12 hex-1-ene 1A'Cs
1485 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1486 C4H2N2 Fumaronitrile 1AgC2h
1487 C5H6N+ Pyridinium 1A1C2v
1488 Na2CO3 Sodium Carbonate 1A1C2v
1489 C2O4-- oxalate anion 1A1D2d
1490 MgSO4 Magnesium Sulfate 1A1C2v
1491 N2O4 Dinitrogen tetroxide 1AgD2d
1492 C3H2O3 vinylene carbonate   
1493 C2H2O4 Oxalic Acid 1AgC2h
1494 C2H4N2S2 Ethanedithioamide 1AGC2h
1495 C2H4CO3 Ethylene carbonate 1A1C2v
1496 C2H4CO3 Ethylene carbonate 1AC2
1497 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1498 C5H6O 2H-Pyran   
1499 C5H6O 3-Methylfuran 1A'Cs
1500 C5H6O Pentadienal   
1501 C4H6O2 γ–Butyrolactone 1AC1
1502 C4H6O2 Crotonic Acid 1A'Cs
1503 C3H6O3 1,3,5-Trioxane 1A1C1
1504 C3H6S3 1,3,5-Trithiane 1A1C3v
1505 C3H7ONO Propyl nitrite 1A'Cs
1506 C5H8O Cyclopentanone 1AC2
1507 C5H8O Methyl cyclopropyl ketone 1A'Cs
1508 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1509 C4H8O2 Ethyl acetate 1A'Cs
1510 C5H10O 2-methylbutyraldehyde 1AC1
1511 C5H10O 3-Pentanone 1A1C2v
1512 C4F2 difluorobutadiyne   
1513 ClCOClCO Oxalyl chloride 1AGC2h
1514 B2Cl4 Diboron tetrachloride 1A1D2
1515 C2ClF3 Ethene, chlorotrifluoro-   
1516 CF2CCl2 difluorodichloroethylene 1A1C2v
1517 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1518 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1519 C2Br4 tetrabromoethene   
1520 CF3OF Trifluoromethylhypofluorite 1A'Cs
1521 SiF5- silicon pentafluoride anion   
1522 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1523 PF5 Phosphorus pentafluoride 1A1'D3h
1524 AsF5 Arsenic pentafluoride 1A1'D3h
1525 SF5 Sulfur pentafluoride 2A1C4v
1526 SF5+ pentafluoro sulfur cation 1A1'D3h
1527 CF3CHO trifluoroacetaldehyde 1A'Cs
1528 CCl3CHO trichloroacetaldehyde 1A'Cs
1529 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1530 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1531 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1532 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1533 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1534 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1535 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1536 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1537 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1538 CF3COOH trifluoroacetic acid 1A'Cs
1539 C4H3ClO Furan, 2-chloro 1A'Cs
1540 C4H3ClO Furan,3-chloro 1A'Cs
1541 C7H7 cycloheptatrienyl radical 2A2C2v
1542 C7H7+ cycloheptatrienyl cation 1A1'D7h
1543 C7H8 Norbornadiene 1A1C2v
1544 C7H14 cycloheptane 1AC2
1545 CH(CN)3 tricyanomethane   
1546 HN=C=C(CN)2 Dicyanoketenimine   
1547 C6H6O 2,5-Cyclohexadienone 1A1C2v
1548 C5H8O2 Acetylacetone 1AC2
1549 C7H10 Norbornene   
1550 F2CCCF2 tetrafluoroallene   
1551 CF3COO- trifluoro acetate anion 1A'Cs
1552 CF3COF trifluoroacetyl fluoride 1A'Cs
1553 PF6 Hexafluorophosphate neutral 2B2C2v
1554 PF6- Hexafluorophosphate ion 1A1GOh
1555 SF6 Sulfur Hexafluoride 1A1GOh
1556 SeF6 Selenium hexafluoride 1A1GOh
1557 SF5Cl sulfur chloropentafluoride 1A1C4v
1558 CF3CHF2 pentafluoroethane 1A'Cs
1559 C8H6 Calicene 1A1C2v
1560 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1561 S4N4 Tetrasulfur tetranitride   
1562 C6H4O2 parabenzoquinone 1AgD2h
1563 C6H5CHO benzaldehyde 1A'Cs
1564 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1565 C4F4 tetrafluorcyclobutadiene 1AGC2h
1566 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1567 CF3CF2Cl pentafluorochloroethane 1A'Cs
1568 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1569 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
1570 C2Cl6 hexachloroethane 1A1gD3d
1571 C6H4Cl2 1,4-dichlorobenzene   
1572 C6H5NO nitrosobenzene 1A'Cs
1573 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1574 C9H20 Nonane 1A1C2v
1575 C(CN)4 tetracyanomethane 1A1Td
1576 CH3COC6H5 acetophenone 1AC1
1577 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1578 C3F6 hexafluoropropene   
1579 C8H18O 1-Octanol   
1580 C10H8 naphthalene 1AgD2h
1581 C10H10 bullvalene   
1582 C6N4 Tetracyanoethylene 1AGD2h
1583 C4F6 perfluorobutadiene 1AgC2h
1584 C12H8 biphenylene 1AgD2h
1585 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 CaH2 Calcium Hydride cah2  
22 ZnH2 Zinc hydride znh2  
23 AlH4- Aluminum tetrahydride anion alh4-  
24 Ti Titanium atom ti  
25 Ti- Titanium atom anion ti-  
26 Ti+ Titanium atom cation ti+  
27 Sn Tin atom sn  
28 Sn+ Tin cation sn+  
29 SnH4 Stannane snh4  
30 Sb Antimony atom sb  
31 SbH Antimony monohydride sbh  
32 SbH3 Stibine sbh3  
33 Cr Chromium atom cr  
34 Te Tellurium atom te  
35 Te+ Tellurium atom cation te+  
36 CrH Chromium hydride crh  
37 TeH Telluryl radical teh  
38 H2Te Hydrogen Telluride h2te  
39 Mn Manganese atom mn  
40 I Iodine atom iodine  
41 I- Iodine atom anion iodine-  
42 I+ Iodine atom cation iodine+  
43 HI Hydrogen iodide hi  
44 HI+ Hydrogen iodide cation hi+  
45 H2F+ dihydrogen fluoride cation h2f+  
46 H2I+ Iodonium h2i+  
47 Fe Iron atom fe  
48 Xe Xenon atom xe  
49 XeH+ Xenon, protonated xeh+  
50 Co Cobalt atom cobalt  
51 Ni Nickel atom ni  
52 LiK Lithium Potassium lik  
53 NaK Sodium Potassium nak  
54 NaK+ Sodium Potassium diatomic cation nak+  
55 K2 Potassium diatomic k2  
56 Cu2 Copper diatomic cu2  
57 ZnCH2 Zinc methylene znch2  
58 CuCH3 monomethyl copper cuch3  
59 ZnCH3 Zinc monomethyl znch3  
60 CH3SiH3 methyl silane ch3sih3  
61 CP Carbon monophosphide cp  
62 SiN Silicon nitride sin  
63 TiN Titanium mononitride tin  
64 SbN Antimony nitride sbn  
65 HNC hydrogen isocyanide hnc  
66 HCP Phosphaethyne hcp  
67 NNH Dinitrogen monohydride nnh  
68 HPO Hydrogen phosphorus oxide hpo  
69 P2H4 Diphosphine p2h4  
70 CH3PH2 Methyl phosphine ch3ph2  
71 KO Potassium monoxide ko  
72 KO+ Potassium monoxide cation ko+  
73 CuO Copper Monoxide cuo  
74 MgO magnesium oxide mgo  
75 ZnO zinc monoxide zno  
76 AlO Aluminum monoxide alo  
77 BS boron sulfide bs  
78 AlS Aluminum sulfide als  
79 PO Phosphorus monoxide po  
80 TeO Tellurium monoxide teo  
81 Te2 Tellurium diatomic te2  
82 NaOH sodium hydroxide naoh  
83 KOH Potassium hydroxide koh  
84 MgOH magnesium hydroxide mgoh  
85 CaOH Calcium monohydroxide caoh  
86 CH3O Methoxy radical ch3o  
87 CH3S thiomethoxy ch3s  
88 CH3SeH Methane selenol ch3seh  
89 H2ONH3 Water Ammonia Dimer h2onh3  
90 KF Potassium Fluoride kf  
91 KCl Potassium Chloride kcl  
92 CuF Copper monofluoride cuf  
93 CuCl Copper monochloride cucl  
94 KBr Potassium Bromide kbr  
95 LiI Lithium Iodide lii  
96 NaI Sodium Iodide nai  
97 KI Potassium Iodide ki  
98 CaF Calcium monofluoride caf  
99 CaCl calcium monochloride cacl  
100 ZnF- Zinc monofluoride anion znf-  
101 ZnF+ Zinc monofluoride cation znf+  
102 ZnCl Zinc monochloride zncl  
103 AlI Aluminum monoiodide ali  
104 CCl carbon monochloride ccl  
105 SbF Antimony monofluoride sbf  
106 SbCl Antimony monochloride sbcl  
107 IO Iodine monoxide io  
108 IF Iodine monofluoride if  
109 ICl Iodine monochloride icl  
110 IBr Iodine monobromide ibr  
111 I2 Iodine diatomic i2  
112 I2+ Iodine diatomic cation i2+  
113 DOCl Hypochlorous acid-d docl  
114 HOI Hypoiodous acid hoi  
115 FHF Hydrogen difluoride fhf  
116 H2F2 Hydrogen fluoride dimer h2f2  
117 CH3Cl+ Methyl chloride cation ch3cl+  
118 CH3I methyl iodide ch3i  
119 SiH3I Silyl Iodide sih3i  
120 C3H3 Propargyl radical propargyl  
121 C3H3- Propargyl anion c3h3-  
122 Zn(CH3)2 dimethyl zinc dmz  
123 SiH2(CH3)2 dimethylsilane dms  
124 KCN Potassium cyanide kcn  
125 CuCN Copper cyanide cucn  
126 N3- azide anion n3-  
127 HCNN diazomethyl radical hcnn  
128 CH3NC methyl isocyanide ch3nc  
129 NHCHNH2 aminomethanimine cn2h4  
130 C2H5N Aziridine c2h5n  
131 CH2CHNH2 aminoethene aminoethene  
132 NH2BHNH2 diaminoborane nh2bhnh2  
133 CH3NHCH3 Dimethylamine ch3nhch3  
134 NH2CH2NH3+ diaminoethane, protonated pdam  
135 SCN- thiocyanide anion scn-  
136 BO2 Boron dioxide bo2  
137 SiO2 silicon dioxide sio2  
138 SCTe Carbon sulfide Telluride scte  
139 PO2 Phosphorus dioxide po2  
140 TeO2 Tellurium Dioxide teo2  
141 CS2H+ Carbon disulfide, protonated cs2h+  
142 HNCO Isocyanic acid hnco  
143 HOCN cyanic acid hocn  
144 HCO2- formate anion hco2-  
145 HNNO nitrosoazane hnno  
146 HNO2 Nitrous acid hno2  
147 HCCOH ethynol hccoh  
148 CH2O2 Dioxirane diox  
149 CH3CO- Acetyl anion ch3co-  
150 CH3OO methylperoxy radical ch3oo  
151 CH2CHOH ethenol ch2choh  
152 NH3CHO+ Formamide, N-Protonated nh3cho+  
153 CH3OOH Methyl peroxide ch3ooh  
154 H2OH2CO water formaldehyde dimer h2oh2co  
155 CH3CH2OH Ethanol etoh  
156 CH3OCH3 Dimethyl ether meome  
157 CH3OHH2O methanol water dimer ch3ohh2o  
158 H2OCH3OH water methanol dimer h2och3oh  
159 ZnF2 Zinc difluoride znf2  
160 FCN Cyanogen fluoride fcn  
161 ClCN chlorocyanogen clcn  
162 ICN Cyanogen iodide icn  
163 MgCl2 Magnesium dichloride mgcl2  
164 ZnCl2 Zinc dichloride zncl2  
165 CaF2 Calcium difluoride caf2  
166 INO Nitrosyl iodide ino  
167 CCl2 dichloromethylene ccl2  
168 SiCl2 Dichlorosilylene sicl2  
169 FOO Dioxygen monofluoride radical foo  
170 ClOO chloroperoxy radical cloo  
171 ClS2 Sulfur chloride cls2  
172 NF2 Difluoroamino radical nf2  
173 F2O Difluorine monoxide f2o  
174 Cl2O Dichlorine monoxide cl2o  
175 I3- triiodide i3-  
176 HFCO formyl fluoride hfco  
177 BHF2 Difluoroborane bhf2  
178 BHCl2 Borane, dichloro- bhcl2  
179 CH2FCl fluorochloromethane ch2fcl  
180 CH2FI fluoroiodomethane ch2fi  
181 CH2ClI chloroiodomethane ch2cli  
182 CH2BrI bromoiodomethane ch2bri  
183 CH2I2 Diiodomethane ch2i2  
184 CH2CHF+ fluoroethene cation ch2chf+  
185 C2H3Cl Ethene, chloro- ch2chcl  
186 C2H3Br vinyl bromide c2h3br  
187 C2H3I Vinyl iodide c2h3i  
188 C2H5F fluoroethane c2h5f  
189 CH3CH2Cl Ethyl chloride c2h5cl  
190 CH3SiFH2 fluoromethylsilane ch3sifh2  
191 C2H5I Ethyl iodide c2h5i  
192 XeF2 Xenon difluoride xef2  
193 C2H3CCH 1-Buten-3-yne c2h3cch  
194 H2CCCCH2 Butatriene h2cccch2  
195 C4H6 1-Methylcyclopropene c3100047  
196 C4H6 Cyclobutene c822355  
197 C4H6 Methylenecyclopropane c6142730  
198 CH2CCHCH3 1,2-Butadiene butad12  
199 CH3CCCH3 2-Butyne c503173  
200 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
201 CH3CHCHCH3 2-Butene, (E)- bute2e  
202 CH3CHCHCH3 2-Butene, (Z)- bute2z  
203 B(CH3)3 trimethylborane bme3  
204 Al(CH3)3 trimethyl aluminum tma  
205 C(CH3)3 Tert-butyl radical tbutyl  
206 CH2CH(CH3)2 Isobutyl radical isobutyl  
207 CH3CHCH2CH3 2-Butyl radical butyl2  
208 CH3CH(CH3)CH3 Isobutane isobutane  
209 SiH(CH3)3 trimethylsilane trimsi  
210 HCCCN Cyanoacetylene hcccn  
211 C3H3N acrylonitrile ch2chcn  
212 C3H7N Cyclopropylamine cpram  
213 C3H7N Azetidine azet  
214 C2H8N2 Ethylenediamine ethdiam  
215 CH3CH(NH2)CH3 2-Propanamine pram2  
216 N(CH3)3 Trimethylamine trimeam  
217 Li2O2 dilithium dioxide li2o2  
218 K2O2 dipotassium dioxide k2o2  
219 B2O2 Diboron dioxide b2o2  
220 CO3-- carbonate co3--  
221 NO3 Nitrogen trioxide no3  
222 TeO3 Tellurium trioxide teo3  
223 C2H2CO cyclopropenone c2h2co  
224 HCCCHO 2-propynal hcccho  
225 C2H2O2+ Ethanedial cation c2h2o2+  
226 H2CS3 thiocarbonic acid h2cs3  
227 C2H3NO Nitrosoethylene c2h3no  
228 CH3COO- acetate anion ch3coo-  
229 CH3ONO Methyl nitrite ch3ono  
230 H3BO3 Boric acid h3bo3  
231 C3H4O 2-Propyn-1-ol c107197  
232 C3H4O allenol c9000071  
233 C3H4O Cyclopropanone cpone  
234 C3H4O Methylketene c6004440  
235 NH2CONH2+ Urea cation urea+  
236 NH2CSNH2 Thiourea thiourea  
237 CH3COOH Acetic acid ch3cooh  
238 CH3OCHO methyl formate ch3ocho  
239 CHOCH2OH hydroxy acetaldehyde haa  
240 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
241 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
242 HCOOHH2O Formic acid water dimer hcoohh2o  
243 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
244 CH3CONH2 Acetamide acetamide  
245 C3H6O Propylene oxide prox  
246 CH3COCH3 Acetone acetone  
247 C3H6S Thietane thietane  
248 C3H6S Thiirane, methyl- methiirane  
249 C2H6O2 1,2-Ethanediol ethdiol  
250 CH3SOCH3 Dimethyl sulfoxide dmso  
251 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
252 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
253 CH3COHCH3+ acetone, protonated acetoneh+  
254 CH3CHOHCH3 Isopropyl alcohol isoproh  
255 C3H7SH 1-Propanethiol prsh  
256 CH3CHSHCH3 2-Propanethiol isoprsh  
257 CH3SCH2CH3 Ethane, (methylthio)- etsme  
258 H2OCH3OCH3 water dimethylether dimer h2och3och3  
259 Na2F2 Sodium Fluoride Dimer na2f2  
260 Na2Cl2 Disodium dichloride na2cl2  
261 C2F2 difluoroacetylene c2f2  
262 C2Cl2 dichloroacetylene c2cl2  
263 ClNO2 Nitryl chloride clno2  
264 N2F2 (Z)-Difluorodiazene n2f2_z  
265 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
266 CCl2O Phosgene cl2co  
267 AlF2Cl Aluminum chloride difluoride alclf2  
268 AlFCl2 Aluminum dichloride fluoride alcl2f  
269 AlCl3 Aluminum trichloride alcl3  
270 AlBr3 Aluminum Bromide albr3  
271 ClO3 Chlorine trioxide clo3  
272 ClO3- chlorate anion clo3-  
273 BrO3- Bromate anion bro3-  
274 CF3 Trifluoromethyl radical cf3  
275 CCl3 Trichloromethyl radical ccl3  
276 SiCl3 trichlorosilyl radical sicl3  
277 SiCl3+ trichlorosilyl cation sicl3+  
278 SeOCl2 selenium oxychloride seocl2  
279 NF3+ Nitrogen trifluoride cation nf3+  
280 PF3 Phosphorus trifluoride pf3  
281 PCl3 Phosphorus trichloride pcl3  
282 SbF3 Antimony Trifluoride sbf3  
283 SbCl3 Antimony Trichloride sbcl3  
284 AsBr3 Arsenic tribromide asbr3  
285 NI3 Nitrogen triiodide ni3  
286 PI3 Phosphorus triiodide pi3  
287 ClSSCl Disulfur dichloride s2cl2  
288 BrF3 Bromine trifluoride brf3  
289 IF3 iodone trifluoride if3  
290 CHF2Cl difluorochloromethane chf2cl  
291 CHFCl2 fluorodichloromethane chfcl2  
292 CHCl3 Chloroform chcl3  
293 SiHCl3 Trichlorosilane sihcl3  
294 CHF2I difluoroiodomethane chf2i  
295 CHFClI fluorochloroiodomethane chfcli  
296 CHCl2I dichloroiodomethane chcl2i  
297 CHBr3 bromoform chbr3  
298 CHI3 Iodoform chi3  
299 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
300 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
301 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
302 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
303 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
304 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
305 C2H2Br2 1,1-dibromoethene c2h2br2  
306 CH2FCHO Fluoroacetaldehyde ch2fcho  
307 CH3COF Acetyl fluoride ch3cof  
308 CH3COCl Acetyl Chloride ch3cocl  
309 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
310 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
311 CH2CFCH3 2-fluoropropene 2fpro  
312 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
313 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
314 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
315 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
316 C3H9O+ trimethyl oxonium cation c3h9o+  
317 C5H6 1,3-Cyclopentadiene c542927  
318 C5H6 1-Buten-3-yne, 2-methyl- c78808  
319 C5H6 3-Penten-1-yne, (E)- c2004695  
320 C5H6 3-Penten-1-yne, (Z)- c1574409  
321 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
322 C5H6 Cyclopropylacetylene c6746947  
323 C5H7 1,3-pentadienyl radical pdyl  
324 C5H8 1,2-Butadiene, 3-methyl- c598254  
325 C5H8 1,2-Pentadiene c591957  
326 C5H8 1,3-Butadiene, 2-methyl- c78795  
327 C5H8 1,3-Pentadiene, (E)- c2004708  
328 C5H8 1,4-Pentadiene c591935  
329 C5H8 1-pentyne a1pentyne  
330 C5H8 2,3-Pentadiene c591968  
331 C5H8 Cyclobutane, methylene- c1120565  
332 C5H8 Cyclopentene c142290  
333 CH3CCCH2CH3 2-Pentyne 2pentyne  
334 C5H10 1-Butene, 2-methyl- c563462  
335 C5H10 2-Butene, 2-methyl- c513359  
336 C5H10 2-Pentene, (E)- c646048  
337 C5H10 2-Pentene, (Z)- c627203  
338 C5H10 Cyclopentane c287923  
339 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
340 C5H11 2-Methylbut-2-yl radical c4348350  
341 C5H12 Butane, 2-methyl- buta2  
342 C5H12 Pentane pentane  
343 C5H12 Propane, 2,2-dimethyl- neopentane  
344 Si(CH3)4 tetramethylsilane tms  
345 N2O3 Dinitrogen trioxide n2o3  
346 C3H2N2 Malononitrile c3h2n2  
347 C2H3N3 1H-1,2,4-Triazole c288880  
348 C3H4N2 1H-Pyrazole 1hpyraz  
349 C4H5N (E)-2-Butenenitrile c627269  
350 C4H5N (Z)-2-Butenenitrile c1190767  
351 C4H5N 2H-pyrrole pyrrole2  
352 C4H5N 3H-pyrrole pyrrole3  
353 C4H5N Cyclopropanecarbonitrile c5500210  
354 CH2CHCH2CN Allylcyanide ch2chch2cn  
355 C3H6N2 3-Aminopropionitrile c151188  
356 C5H8 Bicyclo[2.1.0]pentane c185944  
357 C5H8 Spiropentane c157404  
358 C4H9N Cyclobutylamine cbam  
359 C4H9N Pyrrolidine pyrrolidine  
360 C3H10N2 1,2-Diaminopropane diampr12  
361 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
362 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
363 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
364 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
365 CaCO3 Calcium Carbonate caco3  
366 PO4--- phosphate po4---  
367 SO4-- sulfate so4--  
368 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
369 CHOCOOH oxo acetic acid oaa  
370 CH3C(O)OO acetyl peroxy radical ch3coo2  
371 CH3NO3 Methyl nitrate ch3no3  
372 C4H4O Furan furan  
373 C4H4O+ Furan cation furan+  
374 C4H4S Thiophene furans  
375 C3H4O2 β–Propiolactone beta  
376 C3H4O2 2-Propenoic acid propenoic2  
377 C3H4O2 propanedial propanedial  
378 C3H4O2 propenalol propenalol  
379 C2H4O3 trioxolane124 triox  
380 CH2CHCONH2 Acrylamide c79061  
381 CH5N3S Hydrazinecarbothioamide c79196  
382 H2NCH2COOH Glycine glycine  
383 C4H6O cis-2-butenal butenal2c  
384 C4H6O Cyclobutanone cbutone  
385 C4H6O Furan, 2,3-dihydro- furan23h  
386 C4H6O Furan, 2,5-dihydro- furan25h  
387 CH2CHOCHCH2 Vinyl ether vinylether  
388 CHOCHCHCH3 2-Butenal butenal2  
389 C4H6S Thiophene, 2,3-dihydro- thiop23h  
390 C4H6S Thiophene, 2,5-dihydro- thiop25h  
391 C2H6N2O Urea, methyl- c598505  
392 C3H6O2 1,3-Dioxolane dioxolane  
393 CH3COOCH3 methyl acetate aame  
394 CH3SSSCH3 dimethyl trisulfide c2h6s3  
395 C3H7NO dimethylformamide dmf  
396 C3H7NO Propanamide propanam  
397 C2H3OC2H5 Ethene, ethoxy- c109922  
398 C4H8O Cyclobutanol c2919235  
399 C4H8O Furan, tetrahydro- thf  
400 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
401 CH3COCH2CH3 2-Butanone buta2one  
402 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
403 CHOCH2CH2CH3 Butanal butanal  
404 C3H8O2 1,3-Propanediol c504632  
405 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
406 C3H8O2 Methane, dimethoxy- c109875  
407 C3H8O2 Propylene glycol c57556  
408 C3H8S2 1,3-Propanedithiol c109808  
409 C4H10O 1-Propanol, 2-methyl- c78831  
410 C4H10O 2-Butanol, (.+/-.)- butanol2  
411 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
412 C4H10O Ethoxy ethane etoet  
413 C4H10O Propane, 2-methoxy- c598538  
414 C4H10O+ 1-Butanol cation butanol1+  
415 C2H5SC2H5 Diethyl sulfide etset  
416 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
417 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
418 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
419 FNO3 Fluorine nitrate fno3  
420 TiCl4 Titanium tetrachloride ticl4  
421 ClO4- perchlorate anion clo4-  
422 BF4- tetrafluoroboron anion bf4-  
423 ClFO3 Perchloryl fluoride clfo3  
424 SO2Cl2 Sulfuryl chloride so2cl2  
425 F3NO Nitrogen trifluoride oxide f3no  
426 F3PO Phosphoryl fluoride pf3o  
427 Cl3PO Phosphoryl chloride pcl3o  
428 CF4 Carbon tetrafluoride cf4  
429 SiF4 Silicon tetrafluoride sif4  
430 CFCl3 Trichloromonofluoromethane cfcl3  
431 GeF4 Germanium tetrafluoride gef4  
432 CCl4 Carbon tetrachloride ccl4  
433 CCl4+ Carbon tetrachloride cation ccl4+  
434 SiCl4 Silane, tetrachloro- sicl4  
435 CF3I trifluoroiodomethane cf3i  
436 CCl3I trichloroiodomethane ccl3i  
437 CFClBrI fluorochlorobromoiodomethane cfclbri  
438 CF2I2 difluorodiiodomethane cf2i2  
439 CCl2I2 dichlorodiiodomethane ccl2i2  
440 CBr3I tribromoiododmethane cbr3i  
441 CI4 tetraiodomethane ci4  
442 SiI4 silicon tetraiodide sii4  
443 C2HF3 Trifluoroethylene c2hf3  
444 CHClCCl2 Trichloroethylene chclccl2  
445 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
446 HSO3F Fluorosulfonic acid hso3f  
447 CHClCCHCl 1,3-dichloroallene chclcchcl  
448 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
449 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
450 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
451 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
452 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
453 NH3BCl3 Amminetrichloroboron nh3bcl3  
454 C3H5ClO Oxirane, (chloromethyl)- c106898  
455 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
456 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
457 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
458 CH3CCl2CH3 Propane, 2,2-dichloro- prdicl22  
459 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
460 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
461 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
462 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
463 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
464 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
465 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
466 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
467 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
468 C4H9F 1-fluorobutane butaf1  
469 CH3CHFCH2CH3 2-fluorobutane butaf2  
470 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
471 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
472 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
473 XeF4 Xenon tetrafluoride xef4  
474 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
475 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
476 C6H4 Benzyne benzyne  
477 C6H5 phenyl phenyl  
478 C6H6 2,4-Hexadiyne hexadiyne  
479 C6H6 3,4-Dimethylenecyclobutene cb34m  
480 C6H6 Benzene benzene  
481 C6H6+ Benzene cation c6h6+  
482 C6H8 (E)-hexa-1,3,5-triene c821078  
483 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
484 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
485 C6H8 1,3-Cyclohexadiene cyhexadiene13  
486 C6H8 1,4-Cyclohexadiene cyhexadiene14  
487 C6H8 3-Methylenecyclopentene c930267  
488 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
489 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
490 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
491 C6H10 1,3-Hexadiene, (E)- hexdi13e  
492 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
493 C6H10 1,4-Hexadiene, (E)- hexdi14t  
494 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
495 C6H10 1-Butyne, 3,3-dimethyl- c917920  
496 C6H10 1-Hexyne hexyne1  
497 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
498 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
499 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
500 C6H10 2-Hexyne c764352  
501 C6H10 cyclohexene cyclohexene  
502 C6H10 Cyclopentene, 1-methyl- c693890  
503 C6H10 Cyclopentene, 3-methyl- c1120623  
504 C6H10 Cyclopentene, 4-methyl- c1759815  
505 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
506 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
507 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
508 C6H12 (E)-2-Hexene e2hexene  
509 C6H12 (E)-3-methylpent-2-ene c616126  
510 C6H12 (Z)-3-methylpent-2-ene c922623  
511 C6H12 (Z)-hex-2-ene z2hexene  
512 C6H12 2,3-dimethyl-but-2-ene tmeet  
513 C6H12 3-methylenepentane c760214  
514 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
515 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
516 C6H12 Cyclohexane cyclohexane  
517 C6H12 Cyclopentane, methyl- c96377  
518 C6H12 Ethylcyclobutane c4806615  
519 C6H14 Butane, 2,2-dimethyl- buta22  
520 C6H14 Butane, 2,3-dimethyl- buta23  
521 C6H14 Hexane hexane  
522 C6H14 Pentane, 2-methyl- penta2  
523 C6H14 Pentane, 3-methyl- penta3  
524 C4N2 2-Butynedinitrile c4n2  
525 C2H2N4 sym-tetrazine ttz  
526 C3H3N3 1,3,5-Triazine triazine135  
527 CH3N5 5-Aminotetrazole c4418615  
528 C4H4N2 1,3-Diazine diazine13  
529 C4H4N2 Pyrazine pyrazine  
530 C4H4N2 Pyridazine pyridazine  
531 C4H4N2 Succinonitrile c110612  
532 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
533 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
534 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
535 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
536 C5H5N E-2,4-pentadienenitrile bdcn  
537 C5H5N Pyridine pyridine  
538 B3N3H6 borazine borazine  
539 C6H6 Fulvene fulvene  
540 C4H6N2 1H-Imidazole, 2-methyl- c693981  
541 C5H7N (E)-2-Pentenenitrile c26294984  
542 C5H7N (E)-3-Pentenenitrile c16529661  
543 C5H7N (Z)-2-Pentenenitrile c25899507  
544 C5H7N 1H-Pyrrole, 1-methyl- c96548  
545 C5H7N Cyclobutanecarbonitrile c4426113  
546 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
547 C5H9N Butanenitrile, 2-methyl- c18936179  
548 C5H9N Pentanenitrile c110598  
549 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
550 C6H10 Bicyclo[3.1.0]hexane c285585  
551 C5H11N Cyclopentanamine cypentam  
552 C5H11N Piperidine piper  
553 C4H12N2 1,2-Butanediamine c4426486  
554 C4H12N2 2-Methyl-1,2-propanediamine c811938  
555 Li2CO3 Lithium Carbonate li2co3  
556 C2H3NO3 Oxamic acid oxamic  
557 C4H4O2 2(5H)-Furanone furanone  
558 C4H4O2 2-Oxetanone, 4-methylene- c674828  
559 C2H4N2O2 Oxalamide oxalamide  
560 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
561 C3H4S3 1,3-Dithiolane-2-thione c822388  
562 C2H4O4 Formic acid dimer fadimer  
563 C4H5NO 3-Methylisoxazole isox3m  
564 C4H5NO Isoxazole, 5-methyl- c5765446  
565 C4H5NS 4-Methylthiazole c693958  
566 C5H6O 2-methylfuran furan2m  
567 C5H6S Thiophene, 2-methyl- c554143  
568 C5H6S Thiophene, 3-methyl- c616444  
569 C4H6O2 2,3-Butanedione c431038  
570 C4H6O2 2-Propenoic acid, methyl ester c96333  
571 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
572 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
573 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
574 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
575 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
576 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
577 C4H6OS Vinyl sulfoxide c1115157  
578 CH6N4S Carbonothioic dihydrazide thiacarb  
579 C2H6N2O2 (E)-Azodioxymethane c37765154  
580 C2H6N2O2 Dimethylnitroamine c4164287  
581 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
582 C2H6O3S Sulfurous acid, dimethyl ester c616422  
583 C4H7NO 2-Pyrrolidinone c616455  
584 C4H7NO Ethoxyacetonitrile etoaccn  
585 C4H7NO Methacrylamide c79390  
586 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
587 HCONH2CN2H4 formamide aminomethanimine dimer d13  
588 CH3CH(CH3)ONO Isopropyl nitrite c541424  
589 CH3CH(NH2)COOH Alanine alanine  
590 CH3NHCH2COOH Sarcosine sarcosine  
591 NH2CH2CH2COOH β–alanine betaalanine  
592 NH2COOC2H5 Urethane urethane  
593 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
594 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
595 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
596 NH2CONHC2H5 Urea, ethyl- c625525  
597 C4H8O2 1,3-Dioxane dioxan13  
598 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
599 C4H8O2 1,4-Dioxane dioxan14  
600 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
601 C4H8OS s-Ethyl thioacetate c625605  
602 C3H8O3 1,2,3-Propanetriol glycerin  
603 C3H8O2S (Methylsulfonyl)ethane c594434  
604 C4H9NO Butanamide c541355  
605 C4H9NO Propanamide, 2-methyl- c563837  
606 C5H10O 2-Butanone, 3-methyl- c563804  
607 C5H10O 2H-Pyran, tetrahydro- c142687  
608 C5H10O 2-Pentanone mpk  
609 C5H10O Cyclopentanol c96413  
610 C5H10O Oxetane, 3,3-dimethyl- c6921353  
611 C5H10O Pentanal pal  
612 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
613 C5H10S 3-Ethylthio-1-propene c5296628  
614 C5H10S Cyclopentanethiol c1679078  
615 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
616 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
617 C4H10O2 1,1-Dimethoxyethane c534156  
618 C4H10O2 1,3-Butanediol budiol13  
619 C4H10O2 1,4-Butanediol budiol14  
620 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
621 C4H10OS Diethyl sulfoxide c70291  
622 C4H10S2 1,4-Butanedithiol budisl14  
623 C4H11NO Diethylhydroxylamine c3710847  
624 C5H12O 1-Butanol, 2-methyl- c137326  
625 C5H12O 1-Butanol, 3-methyl- c123513  
626 C5H12O 1-Pentanol pentanol1  
627 C5H12O 2-Butanol, 3-methyl- c598754  
628 C5H12O 2-Pentanol peol2  
629 C5H12O 3-Pentanol pentan3ol  
630 C5H12O Butane, 1-methoxy- meobu  
631 C5H12O Propane, 1-ethoxy- proet  
632 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
633 C5H12S 1-Butanethiol, 2-methyl- c1878188  
634 C5H12S 1-Butanethiol, 3-methyl- c541311  
635 C5H12S 1-Pentanethiol c110667  
636 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
637 C5H12S 2-Butanethiol, 2-methyl- c1679090  
638 C5H12S 2-Butanethiol, 3-methyl- c2084186  
639 C5H12S Butane, 1-(methylthio)- c628295  
640 C5H12S Ethyl propyl sulfide c4110503  
641 C5H12S Propane, 2-(ethylthio)- c5145993  
642 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
643 CF3CN Acetonitrile, trifluoro- cf3cn  
644 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
645 B2F4 Diboron tetrafluoride b2f4  
646 C2F4 Tetrafluoroethylene c2f4  
647 C2F4+ Tetrafluoroethylene cation c2f4+  
648 C2FCl3 fluorotrichloroethene c2fcl3  
649 C2Cl4 Tetrachloroethylene c2cl4  
650 PCl5 Phosphorus pentachloride pcl5  
651 SbCl5 Antimony pentachloride sbcl5  
652 BrF5 bromine pentafluoride brf5  
653 ClF5 chlorinepentafluoride clf5  
654 IF5 pentafluoroiodine if5  
655 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
656 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
657 C4H8Cl2 1,4-Dichlorobutane c110565  
658 C4H8Cl2 Butane, 1,2-dichloro- c616217  
659 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
660 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
661 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
662 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
663 C5H11Cl Pentane, 1-chloro- pencl1  
664 C6H5CH2 benzyl radical benzyl  
665 C6H5CH3 toluene toluene  
666 C7H8 cycloheptatriene cht  
667 C7H8 Quadricyclane qucy  
668 C7H12 Norbornane nor  
669 C7H16 2-methylhexane 2mhex  
670 C7H16 3-methylhexane hex3m  
671 C7H16 heptane heptane  
672 C6H7N 2-Methylpyridine mp  
673 C6H5NH2 aniline aniline  
674 C6H13N 2-Methylpiperidine pip2m  
675 C6H13N cyclohexanamine cham  
676 C6H15N triethylamine tea  
677 N2O5 Dinitrogen pentoxide n2o5  
678 C4H2O3 Maleic Anhydride malan  
679 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
680 C5H4O2 furfural furfural  
681 C6H5O phenoxy radical phenoxy  
682 C5H5NO 2(1H)-Pyridinone c72762006  
683 C5H5NO 2(3H)-Pyridinone c9000048  
684 C5H5NO 2(5H)-Pyridinone c9000037  
685 C5H5NO 2-Pyridinol c109104  
686 C5H5NO 3(2H)-Pyridinone c9000004  
687 C5H5NO 3(4H)-Pyridinone c9000026  
688 C5H5NO 3(6H)-Pyridinone c9000015  
689 C5H5NO 3-Pyridinol c109002  
690 C5H5NO 4(1H)-Pryidinone c9000060  
691 C5H5NO 4(3H)-Pryidinone c9000059  
692 C5H5NO 4-Pyridinol c626642  
693 C6H5OH phenol phenol  
694 C6H6O 2,4-Cyclohexadienone c24599573  
695 C6H5SH Benzenethiol phsh  
696 HO2CCHNH2CH2OH Serine serine  
697 C4H8O2S Sulfolane sulfolane  
698 CH(C2H3)3 trivinyl methane tvm  
699 C6H10O cyclohexanone chexo  
700 C6H12O hexanal c6h12o  
701 C3H7OC3H7 di-n-propyl ether propr  
702 CF3COCl trifluoroacetyl chloride cf3cocl  
703 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
704 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
705 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
706 CCl3CHCl2 pentachloroethane ccl3chcl2  
707 C6H5F Fluorobenzene bzf  
708 C6H5Cl chlorobenzene bzcl  
709 C6H5Br bromobenzene bzbr  
710 C6H5CCH phenylacetylene phac  
711 C8H6 benzocyclobutadiene bcbd  
712 C8H6 Pentalene pentalene  
713 C6H5CHCH2 Styrene styrene  
714 C8H8 cubane cubane  
715 C8H8 cyclooctatetraene cot  
716 C6H5CH2CH3 Ethylbenzene etbz  
717 CH3C6H4CH3 meta-xylene mxylene  
718 CH3C6H4CH3 paraxylene pxylene  
719 C8H16 cyclooctane cyclooct  
720 (CH3)3CC(CH3)3 tetramethylbutane tmb  
721 C8H18 Octane c8h18  
722 C6H5CN phenyl cyanide phcn  
723 C6H12N2 Triethylenediamine ted  
724 C4O4-- squarate dianion c4o4--  
725 S8 Octasulfur s8  
726 C4H4N2O2 Uracil uracil  
727 C6H5OCH3 Anisole anisole  
728 C5H9NO2 Proline proline  
729 C6H12O2 Methyl pivalate c598981  
730 C6H12O2 Hexanoic acid hexa  
731 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
732 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
733 C2F6 hexafluoroethane c2f6  
734 IF7 Iodine heptafluoride if7  
735 C6H4F2 metadifluorobenzene mdfb  
736 C6H4F2 orthodifluorobenzene odfb  
737 C6H4F2 1,4-difluorobenzene pdfb  
738 C6H4Cl2 1,2-dichlorobenzene dcb12  
739 C6H4Cl2 1,3-dichlorobenzene dcb13  
740 C9H8 Indene indene  
741 C9H12 n-propyl benzene prbz  
742 C5H4N4 purine purine  
743 C8H7N Indole indole  
744 C3H3N3O3 cyanuric acid cyanuric  
745 C6H5NO2 Nitrobenzene c6h5no2  
746 C6H5COOH benzoic acid benzo  
747 C6H3F3 Benzene trifluoride 123 bzf3a  
748 C10H8 Azulene azu  
749 C10H16 adamantane adamantane  
750 C10H22 Decane decane  
751 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
752 C3F8 perfluoropropane c3f8  
753 Fe(CO)5 Iron pentacarbonyl ipc  
754 Fe(C5H5)2 ferrocene fecp2  
755 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
756 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
757 C12H8 Acenaphthylene acenaph  
758 C12H10 biphenyl biphenyl  
759 C12H10 Heptalene heptalene  
760 C6H12O6 Inositol inositol  
761 C6F6 hexafluorobenzene c6f6  
762 C13H10 Fluorene fluorene  
763 C14H10 Anthracene anth  
764 C14H10 Phenanthrene phenanthrene  
765 C12H10N2 azobenzene azobenzene  
766 C6H5COC6H5 benzophenone benzophenone  
767 C16H10 Pyrene pyrene  
768 C18H12 Tetracene tetracene  
769 C19H16 Triphenylmethane tpm  
770 C24H12 Coronene coronene  
771 C60 Buckminsterfullerene c60