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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.F.1. (I.A.4.)

List of which calculations are completed at HF /CEP-31G*

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count Species Name State Conformation
1 D Deuterium atom 1SKh
2 H Hydrogen atom 1SKh
3 H- Hydrogen atom anion 2SKh
4 H+ Hydrogen atom cation  Kh
5 D2 Deuterium diatomic 1ΣgD∞h
6 H2 Hydrogen diatomic 1ΣgD∞h
7 H2- hydrogen diatomic anion 2Σu+D∞h
8 H2+ Hydrogen cation 2Σg+D∞h
9 HD Deuterium hydride 1ΣgD∞h
10 H3+ hydrogen trimer cation 1A1'D3h
11 HeH+ Helium hydride cation 1ΣC∞v
12 Li Lithium atom 2SKh
13 Li- Lithium atom anion 1SKh
14 Na Sodium atom 2SKh
15 Na- Sodium atom anion 1SKh
16 LiH Lithium Hydride 1ΣC∞v
17 LiH- lithium hydride anion 2ΣC∞v
18 LiH+ lithium hydride cation 2ΣC∞v
19 NaH sodium hydride 1ΣC∞v
20 NaH- sodium hydride anion 2ΣC∞v
21 NaH+ sodium hydride cation 2ΣC∞v
22 Be Beryllium atom 1SKh
23 Be- Beryllium atom anion 2PKh
24 Be+ Beryllium atom cation 2SKh
25 Mg Magnesium atom 1SKh
26 Mg- Magnesium atom anion 2PKh
27 Mg+ Magnesium atom cation 2SKh
28 BeH beryllium monohydride 2ΣC∞v
29 BeH- berylium monohydride anion 1ΣC∞v
30 BeH+ beryllium monohydride cation 1ΣC∞v
31 MgH magnesium monohydride 2ΣC∞v
32 MgH- magnesium monohydride anion 1ΣC∞v
33 MgH+ magnesium monohydride cation 1ΣC∞v
34 BeH2 beryllium dihydride 1ΣgD∞h
35 BeH2+ Beryllium dihydride cation 2ΣC∞v
36 BeH2+ Beryllium dihydride cation 2ΣuD∞h
37 BeH2+ Beryllium dihydride cation   
38 MgH2 magnesium dihydride 1ΣgD∞h
39 B Boron atom 2PKh
40 B Boron atom 4PKh
41 B- Boron atom anion 3PKh
42 B+ Boron atom cation 1SKh
43 Al Aluminum atom 2PKh
44 Al- Aluminum atom anion 3PKh
45 Al+ Aluminum atom cation 1SKh
46 BH Boron monohydride 1ΣC∞v
47 BH Boron monohydride 3ΠC∞v
48 BH- boron monohydride anion 2ΠC∞v
49 BH- boron monohydride anion 4ΣC∞v
50 BH+ boron monohydride cation 2ΣC∞v
51 AlH aluminum monohydride 1ΣC∞v
52 AlH- aluminum monohydride anion 2ΠC∞v
53 AlH+ aluminum monohydride cation 2ΣC∞v
54 BH2 boron dihydride 2A1C2v
55 BH2- boron dihydride anion 3B1C2v
56 BH2- boron dihydride anion 1A1C2v
57 BH2+ Boron dihydride cation 1ΣgD∞h
58 AlH2 aluminum dihydride 2A1C2v
59 AlH2- aluminum dihydride anion 1A1C2v
60 AlH2+ aluminum dihydride cation 1ΣgD∞h
61 BH3 boron trihydride 1A1'D3h
62 BH3- boron trihydride anion 2A2"D3h
63 BH3+ boron trihydride cation 2E'D3h
64 BH3+ boron trihydride cation 2B2C2v
65 BH3+ boron trihydride cation  C2v
66 AlH3 aluminum trihydride 1A1'D3h
67 AlH3- aluminum trihydride anion 2A2"D3h
68 AlH3- aluminum trihydride anion  C3v
69 AlH3+ aluminum trihydride cation 2ED3h
70 AlH3+ aluminum trihydride cation 2A1C2v
71 BH4 borohydride 2B2C2v
72 BH4- borohydride anion 1A1Td
73 AlH4- Aluminum tetrahydride anion 1A1Td
74 C Carbon atom 3P0Kh
75 C Carbon atom 3P1Kh
76 C- Carbon atom anion 4SKh
77 C- Carbon atom anion 2DKh
78 C+ Carbon atom cation 2PKh
79 Si Silicon atom 3PKh
80 Si Silicon atom 1SKh
81 Si- Silicon atom anion 4SKh
82 Si+ Silicon atom cation 2PKh
83 CH Methylidyne 2Π1/2C∞v
84 CH Methylidyne 4Σ-C∞v
85 CH- methylidyne anion 3ΣC∞v
86 CH+ Methylidyne cation 1ΣC∞v
87 SiH Silylidyne 2ΠC∞v
88 SiH- silicon monohydride anion 3ΣC∞v
89 SiH+ silicon monohydride cation 1ΣC∞v
90 CH2 Methylene 3B1C2v
91 CH2 Methylene 3ΣGD∞h
92 CH2 Methylene 1A1C2v
93 CH2- methylene anion 2B1C2v
94 CH2+ methylene cation 2A1C2v
95 CH2+ methylene cation 2ΠD∞h
96 SiH2 silicon dihydride 1A1C2v
97 SiH2 silicon dihydride 3B1C2v
98 SiH2- silicon dihydride anion 2B1C2v
99 SiH2+ silicon dihydride cation 2A1C2v
100 CH3 Methyl radical 2A1D3h
101 CH3- methyl anion 1A1C3v
102 CH3+ methyl cation 1A1'D3h
103 SiH3 Silyl radical 2A1C3v
104 SiH3- Silyl anion 1A1C3v
105 SiH3+ Silyl cation 1A1'D3h
106 CD4 methane-d4 1A1Td
107 CH2D2 methane-d2 1A1C2v
108 CH3D methane-d 1A1C3v
109 CH4 Methane 1A1Td
110 CH4- Methane anion 2A1Td
111 CH4- Methane anion 2A1C3v
112 CH4+ Methane cation 2B1C2v
113 CH4+ Methane cation 2T2Td
114 CH4+ Methane cation 2B2D2d
115 CHD3 methane-d3 1A1C3v
116 SiH2D2 silane-d2   
117 SiH4 Silane 1A1Td
118 SiH5+ Silane, protonated   
119 N Nitrogen atom 4SKh
120 N- Nitrogen atom anion 3SKh
121 N+ Nitrogen atom cation 3PKh
122 P Phosphorus atom 4SKh
123 P- Phosphorus atom anion 3PKh
124 P+ Phosphorus atom cation 3PKh
125 NH Imidogen 3Σ-C∞v
126 NH Imidogen 1Σ+C∞v
127 NH- Imidogen anion 2ΠC∞v
128 NH+ imidogen cation 2ΠC∞v
129 PH phosphorus monohydride 3Σ-C∞v
130 PH phosphorus monohydride 1ΔC∞v
131 PH- phosphorus monohydride anion 2ΠC∞v
132 PH+ phosphorus monohydride cation 2ΠC∞v
133 ND2 Amidogen-d2 2B1C2v
134 NH2 Amino radical 2B1C2v
135 NH2- amino anion 1A1C2v
136 NH2+ Amino cation 3B1C2v
137 NH2+ Amino cation 1A1C2v
138 PH2 Phosphino radical 2B1C2v
139 PH2- Phosphino anion 1A1C2v
140 PH2+ Phosphino cation 1A1C2v
141 ND3 Ammonia-d3 1A1C3v
142 NH3 Ammonia 1A1C3v
143 NH3- Ammonia anion 2A1C3v
144 NH3+ ammonia cation 2A2"D3h
145 PH3 Phosphine 1A1C3v
146 PH3+ Phosphine cation 2A1C3v
147 NH4 Ammonium radical   
148 NH4+ ammonium cation 1A1Td
149 PH4 Phosphoranyl radical   
150 PH4+ phosphonium cation   
151 O Oxygen atom 3SKh
152 O- Oxygen atom anion 2PKh
153 O+ Oxygen atom cation 4SKh
154 S Sulfur atom 3PKh
155 S Sulfur atom   
156 S- Sulfur atom anion 2PKh
157 S+ Sulfur atom cation 4SKh
158 DO Hydroxyl-d 2ΠC∞v
159 OH Hydroxyl radical 2ΠC∞v
160 OH- hydroxide anion 1ΣC∞v
161 OH+ hydoxyl cation 3ΣC∞v
162 OH+ hydoxyl cation 1ΣC∞v
163 DS Mercapto-d 2ΠC∞v
164 HS Mercapto radical 2ΠC∞v
165 HS- mercapto anion 1ΣC∞v
166 HS+ sulfur monohydride cation 3ΣC∞v
167 D2O Deuterium oxide 1A1C2v
168 H2O Water 1A1C2v
169 H2O- water anion 2A1C2v
170 H2O- water anion 2A'Cs
171 H2O+ water cation 2B1C2v
172 HDO Water-d1 1A1C2v
173 D2S Hydrogen sulfide-d2 1A1C2v
174 H2S Hydrogen sulfide 1A1C2v
175 H2S- Hydrogen sulfide anion 2A'Cs
176 H2S+ Hydrogen sulfide cation 2B1C2v
177 H3O+ hydronium cation 1A1C3v
178 H3S+ Sulfonium cation 1A1C3v
179 F Fluorine atom 2PKh
180 F- Fluorine atom anion 1SKh
181 F+ Fluorine atom cation 3SKh
182 F+ Fluorine atom cation 1DKh
183 Cl Chlorine atom 2PKh
184 Cl- Chlorine atom anion 1SKh
185 Cl+ Chlorine atom cation 3PKh
186 Cl+ Chlorine atom cation 1DKh
187 DF Hydrofluoric acid-d 1ΣC∞v
188 HF Hydrogen fluoride 1ΣC∞v
189 HF- hydrogen fluoride anion 2ΣC∞v
190 HF+ hydrogen fluoride cation 2ΠC∞v
191 DCl Hydrochloric acid-d 1ΣC∞v
192 HCl Hydrogen chloride 1ΣC∞v
193 HCl- hydrogen chloride anion 2ΣC∞v
194 HCl+ hydrogen chloride cation 2ΠC∞v
195 H2F+ dihydrogen fluoride cation 1A1C2v
196 H2Cl+ dihydrogen monochloride cation 1A1C2v
197 Ne Neon atom 1SKh
198 Ar Argon atom 1SKh
199 HeLi+ Helium Lithium cation   
200 Li2 Lithium diatomic 1ΣgD∞v
201 Li2- lithium diatomic anion 2ΣuD∞h
202 Li2+ lithium diatomic cation 2ΣgD∞h
203 NaLi lithium sodium 1ΣC∞v
204 NaLi- lithium sodium anion 2ΣC∞v
205 NaLi+ lithium sodium cation 2ΣC∞v
206 Na2 Sodium diatomic 1ΣgD∞h
207 Na2- sodium diatomic anion 2ΣuD∞h
208 Na2+ sodium diatomic cation 2ΣgD∞h
209 LiBe Lithium Beryllium 2ΣC∞v
210 LiMg Lithium magnesium 2ΣC∞v
211 NaBe Sodium Beryllium 2ΣC∞v
212 NaMg Sodium Magnesium 2ΣC∞v
213 Be2 Beryllium diatomic 1ΣgD∞h
214 Be2 Beryllium diatomic 3ΠgD∞h
215 Be2- Beryllium diatomic anion 2ΠuD∞h
216 Be2+ Beryllium diatomic cation 2ΣuD∞h
217 BeMg Beryllium Magnesium 1ΣC∞v
218 Mg2 Magnesium diatomic 1ΣgD∞h
219 Mg2- magnesium diatomic anion 2ΠUD∞h
220 Mg2+ magnesium diatomic cation 2ΣuD∞h
221 LiB Lithium boride 3ΠC∞v
222 LiAl Lithium Aluminum   
223 NaAl Sodium aluminum 1ΣC∞v
224 BeB Beryllium monoboride 2ΠC∞v
225 B2 Boron diatomic 3ΣgD∞h
226 B2 Boron diatomic 1ΣgD∞h
227 B2 Boron diatomic 5ΣuD∞h
228 B2- Boron diatomic anion 4ΣgD∞h
229 B2+ Boron diatomic cation 2ΠD∞h
230 BAl Boron Aluminum 3ΣC∞v
231 Al2 Aluminum diatomic 3ΣgD∞h
232 Al2 Aluminum diatomic 1ΣgD∞h
233 Al2- aluminum diatomic anion 4ΣgD∞h
234 Al2+ aluminum diatomic cation 2ΣgD∞h
235 HBBH Diborane(2) 3ΣGD∞h
236 LiBH4 Lithium borohydride 1A1C3v
237 B2H4 Diborane(4) D2d 1A1D2d
238 HBHHBH Diborane(4) C2V 1A1C2v
239 B2H6 Diborane 1AgD2h
240 B2H6+ Diborane cation   
241 LiC Lithium Carbide 4ΣC∞v
242 BeC Beryllium Carbide 3Σ-C∞v
243 BeC Beryllium Carbide   
244 BC boron monocarbide 4Σ-C∞v
245 BC boron monocarbide 2ΠC∞v
246 BC- boron monocarbide anion 3ΠuC∞v
247 BC- boron monocarbide anion 1Σg+C∞v
248 BC+ boron monocarbide cation 3ΣC∞v
249 BC+ boron monocarbide cation 1ΣC∞v
250 AlC Aluminum carbide 4ΣC∞v
251 BSi Boron silicide 4ΣC∞v
252 BSi Boron silicide 2ΣC∞v
253 C2 Carbon diatomic 1Σg+D∞h
254 C2 Carbon diatomic 3ΠuD∞h
255 C2- carbon diatomic anion 2ΣgD∞h
256 C2+ carbon diatomic cation 4ΣgD∞h
257 C2+ carbon diatomic cation 2ΠD∞h
258 SiC silicon monocarbide 3ΣC∞v
259 SiC silicon monocarbide 1ΣC∞v
260 SiC- silicon monocarbide anion 2ΣgC∞v
261 SiC+ silicon monocarbide cation 2ΠC∞v
262 Si2 Silicon diatomic 3ΣgD∞h
263 Si2 Silicon diatomic 1ΣgD∞h
264 Si2- silcon diatomic anion 2ΣgD∞h
265 Si2+ silcon diatomic cation 2ΠD∞h
266 C2H Ethynyl radical 2ΣC∞v
267 C2H- Ethynyl anion 1ΣC∞v
268 C2H+ Ethynyl cation 3ΠC∞v
269 C2H+ Ethynyl cation 1ΣC∞v
270 C2H2 Acetylene 1ΣgD∞h
271 C2H2+ acetylene cation 2ΠuD∞h
272 C2H2+ acetylene cation   
273 CCH2 vinylidene 1A1C2v
274 CCH2 vinylidene 3B2C2v
275 H2CC- vinylidene anion   
276 HCCH- acetylene anion   
277 HCCH- acetylene anion   
278 Si2H2 disilyne   
279 Si2H2 disilyne   
280 Si2H2 disilyne   
281 Si2H2 disilyne   
282 CH3Li methyl lithium 1A1C3v
283 CH2BH methyleneborane 1A1C2v
284 C2H3 vinyl 2A'Cs
285 C2H3- vinyl anion 1A'Cs
286 C2H3+ vinyl cation 1A1C2V bridging H
287 C2H3+ vinyl cation 1A1C2V HCCH2
288 C2H4 Ethylene 1AgD2h
289 C2H4- Ethylene anion 2B2gD2h
290 C2H4- Ethylene anion 2AgC2h
291 C2H4+ Ethylene cation 2B3uD2h
292 C2H4+ Ethylene cation 2B3D2
293 CH3CH methylmethylene 3A"Cs
294 CH2SiH2 silaethylene 1A1C2v
295 Si2H4 Disilene   
296 Si2H4 Disilene   
297 Si2H4 Disilene   
298 CH3BH2 methylborane 1A'Cs
299 C2H5 Ethyl radical 2A'Cs
300 C2H5- Ethyl anion 1A'Cs
301 C2H5+ Ethyl cation 1A1C2v
302 C2H6 Ethane 1A1gD3d
303 C2H6 Ethane 1A1'D3h
304 C2H6+ ethane cation 2BgC2h
305 C2H6+ ethane cation 2AgCi
306 CH3SiH3 methyl silane 1A1C3
307 Si2H6 disilane 1EuD3d
308 C2H7+ Ethane, protonated 1AC2
309 LiN Lithium Nitride 3ΣC∞v
310 LiN Lithium Nitride 1ΣC∞v
311 LiN+ Lithium Nitride cation 4ΣC∞v
312 LiP Lithium monophosphide   
313 LiP Lithium monophosphide   
314 BeN Beryllium mononitride 4ΣC∞v
315 BeN Beryllium mononitride 2ΠC∞v
316 BeN- Beryllium mononitride anion 1ΣC∞v
317 BeN+ Beryllium mononitride cation 3ΣC∞v
318 BeN+ Beryllium mononitride cation 1ΣC∞v
319 MgN Magnesium Nitride   
320 MgN Magnesium Nitride   
321 BN- boron nitride anion 2ΣC∞v
322 AlN- aluminum mononitride anion 2ΣC∞v
323 AlN+ aluminum mononitride cation 2ΠC∞v
324 BP Boron monophosphide 3ΠC∞v
325 BP Boron monophosphide 1ΣC∞v
326 AlP Aluminum monophosphide 3ΣC∞v
327 AlP Aluminum monophosphide 3ΠC∞v
328 AlP Aluminum monophosphide 1ΣC∞v
329 BN boron nitride 3ΠC∞v
330 BN boron nitride 1ΣC∞v
331 BN+ boron nitride cation 2ΠC∞v
332 AlN Aluminum nitride 3ΠiC∞v
333 AlN Aluminum nitride 1ΣC∞v
334 CN Cyano radical 2ΣC∞v
335 CN- cyanide anion 1ΣC∞v
336 CN+ Cyano cation 1ΣC∞v
337 CP Carbon monophosphide 2ΣC∞v
338 CP- carbon monophosphide anion 1ΣC∞v
339 CP+ carbon monophosphide cation 3ΣC∞v
340 CP+ carbon monophosphide cation 1ΣC∞v
341 SiN Silicon nitride 2ΣC∞v
342 SiN- silicon mononitride anion 1ΣC∞v
343 SiN+ silicon mononitride cation 3ΠC∞v
344 SiP Silicon monophosphide 2ΠC∞v
345 SiP- Silicon monophosphide anion 1ΣC∞v
346 SiP+ Silicon monophosphide cation 3ΣC∞v
347 SiP+ Silicon monophosphide cation 1ΣC∞v
348 N2 Nitrogen diatomic 1ΣgD∞h
349 N2 Nitrogen diatomic   
350 N2- nitrogen diatomic anion 2ΠgD∞h
351 N2+ diatomic nitrogen cation 2ΣgD∞h
352 PN Phosphorus mononitride 1ΣC∞v
353 PN- phosphorus nitride anion 2ΠC∞v
354 PN+ phosphorus nitride cation 2ΠC∞v
355 P2 Phosphorus diatomic 1ΣgD∞h
356 P2- phosphorus diatomic anion 2ΠgD∞h
357 P2+ phosphorus diatomic cation 2ΠUD∞h
358 HNB hydrogen nitrogen boron 2ΣC∞v
359 HNC hydrogen isocyanide 1ΣC∞v
360 HCN Hydrogen cyanide 1ΣC∞v
361 HCN- Hydrogen cyanide anion 2A'Cs
362 HCN+ hydrogen cyanide cation 2ΠC∞v
363 HNC+ hydrogen isocyanide cation   
364 HCP Phosphaethyne 1ΣC∞v
365 HCP+ Phosphaethyne cation   
366 NNH Dinitrogen monohydride 2A'Cs
367 NNH+ Dinitrogen monohydride cation 1ΣC∞v
368 HPO Hydrogen phosphorus oxide 1A'Cs
369 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
370 LiNH2 lithium amide   
371 HBNH Boranimine 1ΣC∞v
372 CNH2 Aminomethylidyne radical 2B2C2v
373 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
374 H2CN Dihydrogen cyanide radical 2B2C2v
375 H2CN+ hydrocyanonium cation 1A1C2v
376 HCNH methyleneazane 2A'CS cis
377 HCNH methyleneazane 2A'CS trans
378 HCNH+ N-protonated HCN 1ΣC∞v
379 H2NN Isodiazene   
380 N2H2 (E)-diazene 1AgC2h
381 N2H2 (Z)-Diazene 1A1C2v
382 N2H2+ trans-diazene cation 2AGC2h
383 CH2NH Methanimine 1A'Cs
384 CH2NH+ Methanimine cation   
385 CHNH2 aminomethylene   
386 CHNH2+ Aminocarbene cation   
387 CH2PH Phosphaethene 1A'Cs
388 BH2NH2 Boranamine   
389 CH2NH2+ methyleneamine cation 1A1C2v
390 N2H4 Hydrazine 1AC2
391 N2H4+ hydrazine cation 2AGC2h
392 P2H4 Diphosphine 1AC2
393 CH3NH2 methyl amine 1A'Cs
394 CH3NH2+ methyl amine cation 2A'Cs
395 CH3PH2 Methyl phosphine 1A'Cs
396 SiH3NH2 Silane, amino   
397 N2H5+ protonated hydrazine 1A'Cs
398 BH3PH3 borane phosphine   
399 BH3NH3 borane ammonia 1A1C3v
400 CH3NH3 methyl ammonium radical 2A1C3v
401 CH3NH3+ protonated methylamine 1A1C3v
402 CH3PH3+ methyl phosphine, protonated 1A1C3v
403 NH3NH3 Ammonia Dimer 1AgC2h
404 NH3NH3 Ammonia Dimer 1A'Cs
405 N2H7+ ammonia ammonium dimer   
406 LiO lithium oxide 2ΣC∞v
407 LiO- lithium oxide anion 1ΣC∞v
408 LiO- lithium oxide anion 3ΣC∞v
409 LiO+ lithium oxide cation 3ΣC∞v
410 LiO+ lithium oxide cation 1ΣC∞v
411 LiS Lithium monosulfide 2ΠC∞v
412 LiS+ Lithium sulfide cation 3ΣC∞v
413 NaO sodium monoxide 2ΣC∞v
414 NaO- sodium oxide anion 1ΣC∞v
415 NaO+ sodium oxide cation 3ΣC∞v
416 NaS Sodium sulfide 2ΠC∞v
417 BeO beryllium oxide 1ΣC∞v
418 BeO- Beryllium monoxide anion 2ΣC∞v
419 BeO+ Beryllium monoxide cation 2ΠC∞v
420 BeS beryllium sulfide 1ΣC∞v
421 MgO magnesium oxide 1Σ+C∞v
422 MgO- magnesium oxide anion 2ΣC∞v
423 MgO+ magnesium oxide cation 2ΠC∞v
424 MgS magnesium sulfide 1ΣC∞v
425 MgS- magnesium sulfide anion 2ΣC∞v
426 MgS+ magnesium sulfide cation 2ΠC∞v
427 BeS- Beryllium monosulfide anion 2ΣC∞v
428 BeS+ Beryllium monosulfide cation 2ΠC∞v
429 BO boron monoxide 2ΣC∞v
430 BO- boron monoxide anion 1ΣC∞v
431 AlO Aluminum monoxide 2ΣC∞v
432 AlO- Aluminum monoxide anion 1ΣC∞v
433 AlO+ aluminum monoxide cation 1ΣC∞v
434 BS boron sulfide 2ΣC∞v
435 BS- boron monosulfide anion 1ΣC∞v
436 BS+ boron monosulfide cation 1ΣC∞v
437 AlS Aluminum sulfide 2ΣC∞v
438 AlS- aluminum monosulfide anion 1ΣC∞v
439 AlS+ aluminum monosulfide cation 1ΣC∞v
440 BO+ boron monoxide cation 1ΣC∞v
441 CO Carbon monoxide 1ΣC∞v
442 CO Carbon monoxide 3ΠC∞v
443 CO- carbon monoxide anion 2ΠC∞v
444 CO+ carbon monoxide cation 2ΣC∞v
445 CS carbon monosulfide 1ΣC∞v
446 CS- carbon monosulfide anion 2ΠC∞v
447 CS+ carbon monosulfide cation 2ΣC∞v
448 SiO Silicon monoxide 1ΣC∞v
449 SiO- silicon monoxide anion 2ΠC∞v
450 SiO+ silicon monoxide cation 2ΣC∞v
451 SiS silicon monosulfide 1ΣC∞v
452 SiS- silicon monosulfide anion 2ΠC∞v
453 SiS+ silicon monosulfide cation 2ΣC∞v
454 NO Nitric oxide 2ΠC∞v
455 NO- nitric oxide anion 3ΣC∞v
456 NO- nitric oxide anion 1ΔC∞v
457 NO+ nitric oxide cation 1ΣC∞v
458 NS Mononitrogen monosulfide 2ΠC∞v
459 NS- nitrogen sulfide anion 3ΣC∞v
460 NS- nitrogen sulfide anion 1ΣC∞v
461 NS+ nitrogen sulfide cation 1ΣC∞v
462 PO Phosphorus monoxide 2ΠC∞v
463 PO- phosphorus monoxide anion 3ΣC∞v
464 PO+ phosphorus monoxide cation 1ΣC∞v
465 PS phosphorus sulfide 2ΣC∞v
466 PS- phosphorus monosulfide anion 3ΣC∞v
467 PS- phosphorus monosulfide anion 1ΣC∞v
468 PS+ phosphorus monosulfide cation 1ΣC∞v
469 O2 Oxygen diatomic 3ΣgD∞h
470 O2 Oxygen diatomic 1ΔgD∞h
471 O2- oxygen diatomic anion 2ΠD∞h
472 O2-- dioxygen dianion   
473 O2+ diatomic oxygen cation 2ΠgD∞h
474 SO Sulfur monoxide 3ΣC∞v
475 SO Sulfur monoxide 1ΣC∞v
476 SO- sulfur monoxide anion 2ΠC∞v
477 SO+ sulfur monoxide cation 2ΠC∞v
478 S2 Sulfur diatomic 3ΣgD∞h
479 S2 Sulfur diatomic 1ΣD∞h
480 S2- sulfur diatomic anion 2ΠD∞h
481 S2+ sulfur diatomic cation 2ΠD∞h
482 LiOH lithium hydroxide 1ΣC∞v
483 NaOH sodium hydroxide 1ΣC∞v
484 BeOH beryllium monohydroxide 2A'Cs
485 BeOH beryllium monohydroxide 2ΣC∞v
486 MgOH magnesium hydroxide 2A'Cs
487 HBO Boron hydride oxide 1ΣC∞v
488 HBS hydrogen boron sulfide 1ΣC∞v
489 COH Hydroxymethylidyne   
490 COH+ Carbon Monoxide, protonated 1ΣC∞v
491 HCO Formyl radical 2A'Cs
492 HCO- formyl anion 1A'Cs
493 HCO+ Formyl cation 1ΣC∞v
494 HCS Thioformyl radical 2A'Cs
495 HCS- Thioformyl anion 1A'Cs
496 HCS+ Thioformyl cation 1ΣC∞v
497 HNO Nitrosyl hydride 1A'Cs
498 HNO- Nitrosyl hydride anion 2A"Cs
499 HNO+ Nitrosyl hydride cation 2A'Cs
500 NOH Hydroxyimidogen 3A"Cs
501 NOH+ O-protonated nitric oxide 2A'Cs
502 HNS Sulfur imide 1A'Cs
503 HNS- Sulfur imide anion 2ACs
504 HO2 Hydroperoxy radical 2A"Cs
505 HO2- Hydroperoxy anion 1A'Cs
506 HO2+ Hydroperoxy cation 3A"Cs
507 HO2+ Hydroperoxy cation 1A'Cs
508 HSO+ Sulfur Monoxide, S-protonated   
509 SOH Sulfur Hydroxide   
510 SOH+ Sulfur Monoxide, protonated   
511 HS2 Thiosulfeno radical 2A"Cs
512 H2CO Formaldehyde 1A1C2v
513 H2CO- formaldehyde anion 2A'Cs
514 H2CO- formaldehyde anion   
515 H2CO+ formaldehyde cation 2B2C2v
516 HOCH hydroxycarbene 1A'CS trans
517 HOCH hydroxycarbene 1A'CS cis
518 H2CS Thioformaldehyde 1A1C2v
519 H2CS- thioformaldehyde anion   
520 H2CS- thioformaldehyde anion   
521 H2CS+ thioformaldehyde cation 2B2C2v
522 H2NO nitroxide 2B1C2v
523 H2NO nitroxide 2A'Cs
524 H2O2 Hydrogen peroxide 1AC2
525 H2O2 Hydrogen peroxide 1AgC2h
526 H2O2+ Hydrogen peroxide cation 2BgC2h
527 H2O2+ Hydrogen peroxide cation 2A1C2v
528 H2OO water oxide   
529 HOSH hydrogen thioperoxide   
530 H2S2 Disulfane 1AC2
531 H2S2+ hydrogen disulfide cation 2BgC2h
532 CH2OH Hydroxymethyl radical 2AC1
533 CH2OH+ hydroxymethyl cation 1A'Cs
534 CH3O Methoxy radical 2A'C1
535 CH3O- methoxy anion 1A1C3v
536 CH3O+ Methoxy cation 3A1C3v
537 CH3S thiomethoxy 2A'C3v
538 H2CSH+ Thioformaldehyde, protonated 1A'Cs
539 NH2OH hydroxylamine 1A'Cs
540 NH2OH+ Hydroxylamine cation   
541 NH3O Ammonia Oxide 1A1C3v
542 H2POH Phosphinous acid 1A1'CS trans
543 H2POH Phosphinous acid 1A1'CS cis
544 H3PO Phosphine oxide 1A1C3v
545 NH2SH Thiohydroxylamine   
546 NH2SH Thiohydroxylamine   
547 NH3S sulfidoazane   
548 H3O2+ hydrogen peroxide, protonated 1A'Cs
549 CH3OH Methyl alcohol 1A'Cs
550 CH3OH- Methyl alcohol anion 2A'Cs
551 CH3OH- Methyl alcohol anion 2A'CS eclipsed
552 CH3OH+ Methyl alcohol cation 2A"Cs
553 CH3OH+ Methyl alcohol cation 2AC1
554 CH3SH Methanethiol 1A'Cs
555 CH3SH+ Methanethiol cation 2A"Cs
556 SiH3OH silanol   
557 NH2OH2+ protonated hydroxylamine   
558 NH3OH+ N-protonated hydroxylamine   
559 H2OH2O water dimer 1A'Cs
560 CH3OH2+ Methanol, protonated 1A'Cs
561 CH3SH2+ protonated methylsulfide 1A'Cs
562 H5O2+ Dihydroxonium ion 1AC2
563 LiF lithium fluoride 1ΣC∞v
564 LiCl lithium chloride 1ΣC∞v
565 LiCl- lithium chloride anion 2ΣC∞v
566 LiCl+ lithium chloride cation 2ΠC∞v
567 NaF sodium fluoride 1ΣC∞v
568 NaF- sodium fluoride anion 2ΣC∞v
569 NaF+ sodium fluoride cation 2ΣC∞v
570 NaCl Sodium Chloride 1ΣC∞v
571 NaCl- sodium chloride anion 2ΣC∞v
572 NaCl+ sodium chloride cation 2ΠC∞v
573 LiF- lithium fluoride anion 2ΣC∞v
574 LiF+ lithium fluoride cation 2ΠC∞v
575 BeF Beryllium monofluoride 2ΣC∞v
576 BeF- Beryllium monofluoride anion 1ΣC∞v
577 BeF+ Beryllium monofluoride cation 1ΣC∞v
578 BeCl beryllium monochloride 2ΣC∞v
579 MgF Magnesium monofluoride 2ΣC∞v
580 MgF- magnesium fluoride anion 1ΣC∞v
581 MgF+ magnesium fluoride cation 1ΣC∞v
582 MgCl magnesium monochloride 2ΣC∞v
583 MgCl- magnesium monochloride anion 1ΣC∞v
584 MgCl+ magnesium monochloride cation 1ΣC∞v
585 BeCl- beryllium monochloride anion 1ΣC∞v
586 BeCl+ beryllium monochloride cation 1ΣC∞v
587 BF Boron monofluoride 1ΣC∞v
588 BF- Boron monofluoride anion 2ΠC∞v
589 BF+ Boron monofluoride cation 2ΣC∞v
590 AlF Aluminum monofluoride 1Σ+C∞v
591 AlF- Aluminum monofluoride anion 2ΠC∞v
592 AlF+ Aluminum monofluoride cation 2ΣC∞v
593 BCl boron monochloride 1ΣC∞v
594 BCl- boron monochloride anion 2ΠC∞v
595 BCl+ boron monochloride cation 2ΣC∞v
596 AlCl Aluminum monochloride 1ΣC∞v
597 AlCl- aluminum monochloride anion 2ΠC∞v
598 AlCl+ aluminum monochloride cation 2ΣC∞v
599 CF Fluoromethylidyne 2ΠC∞v
600 CF- carbon monofluoride anion 3ΣC∞v
601 CF- carbon monofluoride anion 1ΣC∞v
602 CF+ carbon monofluoride cation 1ΣC∞v
603 CCl carbon monochloride 2ΠC∞v
604 CCl- carbon monochloride anion 3ΣC∞v
605 CCl+ carbon monochloride cation 1ΣC∞v
606 SiF silicon monofluoride 2ΠC∞v
607 SiF- silicon monofluoride anion 3ΣC∞v
608 SiF+ silicon monofluoride cation 1ΣC∞v
609 SiCl Clorosilylidyne 2ΠC∞v
610 SiCl- silicon monochloride anion 3ΣC∞v
611 SiCl+ silicon monochloride cation 1ΣC∞v
612 NF nitrogen fluoride 3ΣC∞v
613 NF nitrogen fluoride 1ΣC∞v
614 NF- nitrogen monofluorine anion 2ΠC∞v
615 NF+ nitrogen monofluoirde cation 2ΠC∞v
616 NCl nitrogen monochloride 3ΣC∞v
617 NCl nitrogen monochloride 1ΣC∞v
618 NCl- nitrogen monochloride anion 2ΠC∞v
619 NCl+ nitrogen monochloride cation 2ΠC∞v
620 PF phosphorus monofluoride 3ΣC∞v
621 PF phosphorus monofluoride 1ΔC∞v
622 PF- phosphorus monofluoride anion 2ΠC∞v
623 PF+ phosphorus monofluoride cation 2ΠC∞v
624 PCl phosphorus chloride 3ΣC∞v
625 PCl phosphorus chloride 1ΣC∞v
626 PCl- phosphorus monochloride anion 2ΠC∞v
627 PCl+ phosphorus monochloride cation 2ΠC∞v
628 FO Oxygen monofluoride 2ΠC∞v
629 FO- flourine oxide anion 1ΣC∞v
630 FO+ fluorine monoxide cation 3ΣC∞v
631 ClO Monochlorine monoxide 2ΠC∞v
632 ClO- chlorine monoxide anion 1ΣC∞v
633 ClO+ chlorine monoxide cation 3ΣC∞v
634 ClO+ chlorine monoxide cation 1ΣC∞v
635 SF Monosulfur monofluoride 2ΠC∞v
636 SF- sulfur monofluoride anion 1ΣC∞v
637 SF+ sulfur monofluoride cation 3ΣC∞v
638 SF+ sulfur monofluoride cation 1ΣC∞v
639 SCl sulfur monochloride 2ΠC∞v
640 SCl- sulfur monochloride anion 1ΣC∞v
641 SCl+ sulfur monochloride cation 3ΣgC∞v
642 SCl+ sulfur monochloride cation 1ΣC∞v
643 F2 Fluorine diatomic 1ΣgD∞h
644 F2- flourine diatomic anion 2ΣuD∞h
645 F2+ flourine diatomic cation 2ΠgD∞h
646 ClF Chlorine monofluoride 1Σ+C∞v
647 ClF- clorine monofluoride anion 2ΣC∞v
648 ClF+ clorine monofluoride cation 2ΠC∞v
649 Cl2 Chlorine diatomic 1ΣgD∞h
650 Cl2- chlorine diatomic anion 2ΣuD∞h
651 Cl2+ chlorine diatomic cation 2ΠgD∞h
652 HCF Fluoromethylene 1A'Cs
653 HCF Fluoromethylene 3A"Cs
654 HCCl Chloromethylene 1A'Cs
655 HCCl Chloromethylene 3A"Cs
656 HSiF fluorosilylene   
657 HSiCl Chlorosilylene   
658 HOF Hypofluorous acid 1A'Cs
659 DOCl Hypochlorous acid-d 1A'Cs
660 HOCl hypochlorous acid 1A'Cs
661 HOCl+ hypochlorous acid cation   
662 F2H+ Fluorine, protonated 1A'Cs
663 FHF- Hydrogen difluoride anion 1ΣgD∞h
664 ClFH+ Chlorine fluoride, F-protonated   
665 FClH+ Chlorine fluoride, Cl-protonated   
666 Cl2H+ Chlorine, protonated 1A'Cs
667 CH2F fluoromethyl radical 2ACs
668 CH2F+ fluoromethyl cation   
669 CH2Cl+ chloromethyl cation   
670 CH2Cl chloromethyl radical 2A'Cs
671 CH2Cl chloromethyl radical 2B1C2v
672 NH2F monofluoroamine 1A'Cs
673 NH2Cl chloramine 1A'Cs
674 CH3F+ methyl fluoride cation   
675 CD3F methylfluoride-d3 1A1C3v
676 CH3F Methyl fluoride 1A1C3v
677 CD3Cl methyl chloride d3 1A1C3v
678 CH3Cl Methyl chloride 1A1C3v
679 CH3Cl+ Methyl chloride cation   
680 SiH3F monofluorosilane 1A1C3v
681 SiH3Cl chlorosilane 1A1C1
682 GeH3Cl monochlorogermane   
683 NH3Cl+ protonated monochloroammonia   
684 CH3ClH+ methyl chloride, protonated   
685 NH4Cl Ammonium chloride   
686 Li3 Lithium trimer 2B2C2v
687 Li3+ Lithium trimer cation 1A1'D3h
688 C3 carbon trimer 1ΣgD∞h
689 C3 carbon trimer 1A1C2v
690 C3+ carbon trimer cation 2ΣuD∞h
691 SiC2 Silicon dicarbide   
692 C3H3 cyclopropenyl radical 2A'Cs
693 C3H3 Propargyl radical 2B1Cs
694 C3H3- Propargyl anion 1A'Cs
695 C3H3+ cyclopropenyl cation 1A1D3h
696 C3H3+ Propargyl cation 1A1C2v
697 C3H4 cyclopropene 1A1C2v
698 CH2CCH2 allene 1A1D2d
699 CH3CCH propyne 1A'C3v
700 C3H5 Allyl radical 2A2C2v
701 C3H5+ Allyl cation 1A1C2v
702 CH3CHCH 1-propenyl radical 2A'Cs
703 C3H6 Cyclopropane 1A1'D3h
704 CH2CHCH3 Propene 1A'Cs
705 C3H7 n-Propyl radical 2A"C1
706 C3H7+ cyclopropane, protonated   
707 CH3CHCH3 Isopropyl radical 2AC2
708 CH3CHCH3+ Isopropyl cation 1AC2
709 C3H8 Propane 1A1C2v
710 SiH2(CH3)2 dimethylsilane 1A1C2v
711 Si3H8 trisilane   
712 LiCN lithium cyanide 1ΣC*V LiCN
713 LiCN lithium cyanide 1A'Cs
714 LiCN lithium cyanide 1ΣC*V LiNC
715 NaCN Sodium Cyanide 1ΣC∞v
716 NaCN Sodium Cyanide 1ACs
717 NaCN Sodium Cyanide 1ΣC∞v
718 AlCN Aluminum monocyanide   
719 AlNC Aluminum isocyanide   
720 CN2 3H-Diazirin-3-ylidene 1A1C2v
721 CNN Diazocarbene   
722 NCN Cyanoimidogen 3ΣgD∞h
723 NCN Cyanoimidogen 1ΣgD∞h
724 N3 azide radical 2ΠgD∞h
725 N3- azide anion 1ΣGD∞h
726 N3+ azide cation 3ΣgD∞h
727 N3+ azide cation 3ΣC∞v
728 HCCN cyanomethylene 3A"Cs
729 HCCN cyanomethylene 3ΣC∞v
730 HCCN cyanomethylene   
731 HN3 hydrogen azide 1A'Cs
732 HN3+ Hydrazoic acid cation   
733 HNCNH diiminomethane 1AC2
734 CH2N2 diazirine 1A1C2v
735 CH2NN diazomethane 1A1C2v
736 NH2CN cyanamide 1A'Cs
737 NH2CN cyanamide 1A1C2v
738 HNNNH+ 1,2-Triazadienium   
739 NH2NN+ hydrazoic acid, protonated   
740 CH3CN Acetonitrile 1A1C3v
741 CH3CN- acetonitrile anion 2EC3v
742 CH3CN- acetonitrile anion 2A'Cs
743 CH3CN+ Acetonitrile cation 2EC3v
744 CH3CN+ Acetonitrile cation 2A"Cs
745 CH3NC methyl isocyanide 1A1C3v
746 CHNCH2 2H-Azirine   
747 CHNHCH 1H-Azirine   
748 H2CCNH Ethenimine   
749 H2CNCH methyleneaminomethylene   
750 HCCNH2 Ethynamine   
751 HCNCH2+ 2H-Azirine cation   
752 HNCNH2+ diiminomethane, protonated 1A'Cs
753 NCNH3+ Cyanamide, protonated 1A1C3v
754 NH2CNH+ cyanamide, cn protonated   
755 NH3CN+ cyanamide, amine protonated   
756 CH2CHNH vinylazine 2A"CS cis
757 CH2CHNH vinylazine 2A"CS trans
758 CH3CHN methylmethaniminyl radical 2A'Cs
759 NHCHNH2 aminomethanimine 1AC1
760 C2H5N Aziridine 1A'C1
761 CH2CHNH2 aminoethene 1AC1
762 CH2NCH3 N-methylmethanimine 1A'Cs
763 CH3CHNH ethanimine 1A'CS NH up
764 CH3CHNH ethanimine 1A'CS NH down
765 C2H5NH+ Protonated Aziridine 1A1C2v
766 C2H6N+ aziridine, protonated 1A1C2v
767 NH2CH2NH2 diaminomethane 1A1C2v
768 CH3CH2NH2 Ethylamine 1A'Cs
769 CH3CH2NH2 Ethylamine   
770 CH3NHCH3 Dimethylamine 1A'Cs
771 CH3PHCH3 dimethylphosphine 1A'Cs
772 (CH3)2NH2+ dimethylammonium cation 1A1C2v
773 CH3CH2NH3+ ethylamine, protonated 1A'Cs
774 Li2O dilithium oxide 1ΣgD∞h
775 Li2O+ dilithium oxide cation 2ΠD∞h
776 Li2S dilithium sulfide 1ΣGD∞h
777 Li2S dilithium sulfide 1A1C2v
778 Na2O disodium monoxide 1ΣgLinear
779 Na2O disodium monoxide 1A1C2v
780 Na2S Sodium sulfide   
781 Na2S Sodium sulfide   
782 LiO2 Lithium dioxide   
783 NaO2 Sodium superoxide   
784 CCO Dicarbon monoxide 3ΣC∞v
785 CCO Dicarbon monoxide 1ΠC∞v
786 CNO- fulminate 1ΣC∞v
787 NCO isocyanato radical 2ΠC∞v
788 NCO- cyanate 1ΣC∞v
789 SCN thiocyanato radical 2ΠC∞v
790 SCN- thiocyanide anion 1ΣC∞v
791 BO2 Boron dioxide 2A'D∞h
792 BO2- Boron dioxide anion 1ΣgD∞h
793 BO2+ Boron dioxide cation 3ΣgD∞h
794 N2O Nitrous oxide 1ΣC∞v
795 N2O- Nitrous oxide anion 2A'Cs
796 N2O+ Nitrous oxide cation 2ΠC∞v
797 NNS Nitrogen sulfide 1ΣC∞v
798 PPO Phosphorus oxide phosphide 1ΣC∞v
799 CO2 Carbon dioxide 1ΣgD∞h
800 CO2- Carbon dioxide anion 2A1C2v
801 CO2+ Carbon dioxide cation 2ΠgD∞h
802 CO2+ Carbon dioxide cation 2ΠC∞v
803 OCS Carbonyl sulfide 1ΣC∞v
804 OCS+ Carbonyl sulfide cation 2ΠC∞v
805 SiO2 silicon dioxide 1ΣgD∞h
806 CS2 Carbon disulfide 1ΣgD∞h
807 CS2- Carbon disulfide anion 2A1C2v
808 CS2+ Carbon disulfide cation 2ΠD∞h
809 SiS2 Silicon disulfide 1ΣGD∞h
810 NO2 Nitrogen dioxide 2A1C2v
811 NO2- Nitrogen dioxide anion 1A1C2v
812 NO2+ Nitrogen dioxide cation 1ΣGD∞h
813 NSO sulfinyl amidogen   
814 PO2 Phosphorus dioxide 2A1C2v
815 PO2- Phosphorus dioxide anion 1A1C2v
816 PO2+ Phosphorus dioxide cation 1ΣGD∞h
817 SNO Nitrogen oxide sulfide   
818 O3 Ozone 1A1Cs
819 O3- Ozone anion 2B1C2v
820 O3+ Ozone cation 2A1C2v
821 SO2 Sulfur dioxide 1A1C2v
822 SO2- Sulfur dioxide anion 2B1C2v
823 SO2+ Sulfur dioxide cation 2A1C2v
824 SSO Disulfur monoxide 1A'Cs
825 S3 Sulfur trimer 1A1C2v
826 S3 Sulfur trimer   
827 S3- Sulfur trimer anion 2B1C2v
828 S3+ Sulfur trimer cation 2B2C2v
829 HCCO ketenyl radical 2ΠC∞v
830 HCCO ketenyl radical 2A"Cs
831 HCNO fulminic acid 1ΣC∞v
832 HCNO fulminic acid 1A'Cs
833 HNCO Isocyanic acid 1A'Cs
834 HOCN cyanic acid 1A'Cs
835 HNCS Isothiocyanic acid   
836 HNCS Isothiocyanic acid   
837 HSCN thiocyanic acid 1A'Cs
838 HCO2- formate anion 1A1C2v
839 HNNO+ Nitrous oxide, N-protonated 1A'Cs
840 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
841 HCOO formate neutral radical 2A'Cs
842 HOCO Hydrocarboxyl radical 1A'cis
843 HOCO Hydrocarboxyl radical 1A'trans
844 HOCO+ Hydrocarboxyl cation 1A'Cs
845 HNO2 Nitrous acid 1A'Cs
846 HNO2+ nitrous acid cation 2A'Cs
847 O3H+ protonated ozone 1A'Cs
848 O3H+ protonated ozone   
849 SO2H+ protonated sulfur dioxide 1A'Cs
850 C2H2O Oxirene 1A1C2v
851 CH2CO Ketene 1A1C2v
852 CH2CO+ Ketene cation 2B1C2v
853 HCCOH ethynol 1A'Cs
854 CH2CS Thioketene   
855 Be(OH)2 Beryllium hydroxide   
856 Be(OH)2 Beryllium hydroxide   
857 Be(OH)2 Beryllium hydroxide   
858 Mg(OH)2 Magnesium dihydroxide 1AC2
859 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
860 NH2NO Nitrosamide 1AC1
861 CH2O2 Dioxirane 1A1C2v
862 H2COO Dioxymethyl radical 2A'Cs
863 H2COO+ dioxymethyl cation 2A'Cs
864 HCOOH Formic acid 1A'Cs
865 HCOOH Formic acid   
866 H2O3 Hydrogen trioxide 1AC2
867 HSSSH trisulfane 1AC2
868 HSSSH trisulfane 1A'Cs
869 NaOCH3 Sodium methoxide 1A1C3v
870 CH2BOH hydroxy(methylene)borane 1A'Cs
871 BH3CO Borane carbonyl 1A1C3v
872 CH3BO Borane, methyloxo- 1A1C3v
873 CH2CHO Vinyloxy radical 2A"Cs
874 CH2COH+ ketene, protonated   
875 CH3CO Acetyl radical 2A'Cs
876 CH3CO+ acetyl cation 1A1C3v
877 CH2NOH formaldoxime 1A'Cs
878 CH3NO nitrosomethane 1A'Cs
879 CHONH2 formamide 1A'Planar
880 CHONH2 formamide 1ANon-Planar
881 CNOH3 1,2-oxaziridine 1AC1
882 HOCHNH hydroxymethylimine 1A'CS H all up
883 HOCHNH hydroxymethylimine 1A'CS OH down
884 HOCHNH hydroxymethylimine 1A'CS CH up
885 CHSNH2 thioformamide   
886 NHCHSH Methanimidothioic acid   
887 CH2OOH CH2OOH radical 2AC1
888 CH3OO methylperoxy radical 2A"Cs
889 CH3OO- methylperoxy anion 1A'Cs
890 CH3OO+ methylperoxy cation 1A'Cs
891 C2H4O Ethylene oxide 1A1C2v
892 C2H4O+ ethylene oxide cation   
893 CH2CHOH ethenol 1A'Cs
894 CH3CHO Acetaldehyde 1A'Cs
895 CH3CHO+ acetaldehyde cation   
896 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
897 C2H4S Thiirane 1A1C2v
898 CH2CHSH Ethenethiol   
899 CH3CHS Thioacetaldehyde 1A'C1
900 H2CONH2+ protonated formamide 1A'Cs
901 NH2CHOH+ Formamide, O-protonated   
902 CH2(OH)2 methanediol 1AC2
903 CH3OOH Methyl peroxide 1AC1
904 CH3SSH Hydrogen methyl disulfide   
905 HSCH2SH Methanedithiol   
906 C2H4OH+ ethylene oxide, protonated 1A'Cs
907 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
908 CH2CH2OH 2-hydroxy ethyl radical 2AC1
909 CH3CH2O Ethoxy radical 2A'Cs
910 CH3CHOH 1-hydroxy-ethyl radical 2AC1
911 CH3CHOH+ acetaldehyde, protonated 1A'Cs
912 CH3OCH2 methoxymethyl radical 2AC1
913 NH2CH2OH aminomethanol   
914 CH3CH2OH Ethanol 1A'Cs
915 CH3OCH3 Dimethyl ether 1A1C2v
916 CH3CH2SH ethanethiol 1A'Cs
917 CH3CH2SH ethanethiol 1AC1
918 CH3SCH3 Dimethyl sulfide 1A1C2v
919 CH3SCH3+ dimethyl sulfide cation   
920 CNF iso cyanogen fluoride 1ΣC∞v
921 FCN Cyanogen fluoride 1ΣC∞v
922 ClCN chlorocyanogen 1ΣC∞v
923 FBO Boron monofluoride monoxide   
924 BeF2 Beryllium fluoride 1ΣgD∞h
925 MgF2 Magnesium fluoride 1ΣgD∞h
926 BeCl2 Beryllium chloride 1ΣgD∞h
927 MgCl2 Magnesium dichloride 1ΣgC2v
928 FCO Carbonyl fluoride 2A'Cs
929 FCO+ Carbonyl fluoride cation 1ΣC∞v
930 ClCO carbonyl monochloride 2A'Cs
931 BF2 Boron difluoride radical 2A1C2v
932 FNO Nitrosyl fluoride 1A'Cs
933 ClNO Nitrosyl chloride 1A'Cs
934 FNS Thionitrosyl fluoride 1A'Cs
935 FSN Thiazyl fluoride 1A'Cs
936 OPCl Phosphorus oxychloride   
937 CF2 Difluoromethylene 1A1D∞h
938 CF2 Difluoromethylene 3B1C2v
939 CF2- Difluoromethylene anion 2B1C2v
940 CF2+ Difluoromethylene cation 2A1C2v
941 CFCl chlorofluoromethylene 1A'Cs
942 SiF2 Silicon difluoride 1A1C2v
943 SiF2 Silicon difluoride 3B1C2v
944 SiF2+ Silicon difluoride cation 2A1C2v
945 CCl2 dichloromethylene 1A1C2v
946 CCl2- dichloromethylene anion 2B1C2v
947 CCl2+ dichloromethylene cation 2A1C2v
948 SiCl2 Dichlorosilylene 1A1C2v
949 FOO+ Fluorine dioxide cation   
950 ClOO chloroperoxy radical 2A"Cs
951 ClOO+ chloroperoxy cation 1A'Cs
952 OClO Chlorine dioxide 2B1D∞h
953 OClO- Chlorine dioxide anion 1A'Cs
954 OClO+ Chlorine dioxide cation 1A1C2v
955 ClSO Sulfur chloride oxide 2A"Cs
956 ClS2 Sulfur chloride 2A"Cs
957 NF2 Difluoroamino radical 2B1C2v
958 NF2+ Difluoroamino cation 1A1C2v
959 PF2 Phosphorus difluoride   
960 PF2+ Phosphorus difluoride cation   
961 FClO chlorosyl fluoride 1A'Cs
962 F2O Difluorine monoxide 1A1C2v
963 ClOF Chlorine hypofluorite 1A'Cs
964 SF2 sulfur difluoride 1A1C2v
965 SF2- sulfur difluoride anion 2A'Cs
966 SF2- sulfur difluoride anion 2ΠD∞h
967 SF2+ sulfur difluoride cation 2B1C2v
968 Cl2O Dichlorine monoxide 1A1C2v
969 SCl2 Sulfur dichloride 1A1C2v
970 F3- trifluoride anion 1ΣgD∞h
971 F3- trifluoride anion 1ΣC∞v
972 Cl3- trichloride anion 1ΣgD∞h
973 SFCl Sulfur chloride fluoride   
974 HCCF Fluoroacetylene 1ΣC∞v
975 HCCF+ fluoroacetylene cation 2ΠC∞v
976 HCCCl Chloroacetylene 1ΣC∞v
977 HFCO formyl fluoride 1A'Cs
978 HFCO+ formyl fluoride cation 2A'Cs
979 COHCl Formyl chloride 1A'Cs
980 BHF2 Difluoroborane 1A1C2v
981 BHCl2 Borane, dichloro- 1A1C2v
982 CHCl2 dichloromethyl radical 2B1C2v
983 CHCl2 dichloromethyl radical 2A'Cs
984 CHF2 difluoromethyl radical 2ACs
985 CHF2+ difluoromethyl cation   
986 CHFCl Chlorofluoromethyl radical   
987 CHFCl+ Chlorofluoromethyl cation   
988 CHCl2+ dichloromethyl cation   
989 HOClO Chlorous acid 1AC1
990 NHF2 difluoramine   
991 NHCl2 dichloroamine   
992 CH2F2 Methane, difluoro- 1A1C2v
993 CH2FCl fluorochloromethane 1A'Cs
994 SiH2F2 difluorosilane   
995 CH2Cl2 Methylene chloride 1A1C2v
996 SiH2Cl2 dichlorosilane 1A1C2v
997 CH2CHF Ethene, fluoro- 1A'Cs
998 C2H3Cl Ethene, chloro- 1A'Cs
999 CH2FOH fluoromethanol   
1000 CH3OCl methyl hypochlorite 1A'Cs
1001 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1002 CHClCH3 1-chloroethyl radical 2AC1
1003 C2H5F fluoroethane 1A'Cs
1004 CH3CH2Cl Ethyl chloride 1A'Cs
1005 B4H10 Tetraborane(10) 1A1C2v
1006 C4 Carbon tetramer 3ΣgD∞h
1007 C4 Carbon tetramer   
1008 C4+ Carbon tetramer cation 2ΠgD∞h
1009 C4H2 Diacetylene 1ΣgD∞h
1010 C4H2+ diacetlyene cation 2ΠgD∞h
1011 C2H3CCH 1-Buten-3-yne 1A'C1
1012 C4H4 cyclobutadiene 1AgD2h
1013 C4H4 Tetrahedrane   
1014 H2CCCCH2 Butatriene 1AgD2h
1015 C4H6 1-Methylcyclopropene 1AC1
1016 C4H6 Cyclobutene 1A1C2v
1017 C4H6 Methylenecyclopropane 1A1C2v
1018 CH2CCHCH3 1,2-Butadiene 1A'C1
1019 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1020 CH2CHCHCH2 1,3-Butadiene 1AC2
1021 CH3CCCH3 2-Butyne 1A1'D3h
1022 CHCCH2CH3 1-Butyne 1A'Cs
1023 CH3CHCHCH2 methylallyl radical 2A"Cs
1024 C4H8 methylcyclopropane 1A'Cs
1025 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1026 CH2CHCH2CH3 1-Butene 1AC1
1027 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1028 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1029 Al(CH3)3 trimethyl aluminum 1A'C3h
1030 C(CH3)3 Tert-butyl radical 2A"C3v
1031 CH2CH(CH3)2 Isobutyl radical 2A'C1
1032 CH3CHCH2CH3 2-Butyl radical 1AC1
1033 CH3CH(CH3)CH3 Isobutane 1A1C3v
1034 CH3CH2CH2CH3 Butane 1AgAnti
1035 CH3CH2CH2CH3 Butane 1AGauche
1036 Li3N trilithium nitride 1A'D3h
1037 Li3N trilithium nitride 1A1C3v
1038 C2N2 Cyanogen 1ΣgD∞h
1039 C2N2+ Cyanogen cation 2ΠgD∞h
1040 P4 Phosphorus tetramer 1A1Td
1041 HCCCN Cyanoacetylene 1ΣC∞v
1042 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1043 H2CNCN cyanamide, methylene   
1044 HNCCNH Ethenediimine   
1045 C3H3N acrylonitrile 1A'Cs
1046 C3H3N+ acrylonitrile cation 2A"Cs
1047 CH3N3 methyl azide 1A'Cs
1048 NH2CCNH2 Diaminoacetylene 1AC2
1049 NH2CCNH2 Diaminoacetylene 1A1D2d
1050 NH2CH2CN Aminoacetonitrile 1A'Cs
1051 CH3NHN2+ methyl azide, protonated 1AC1
1052 C2H5CN ethyl cyanide 1A'Cs
1053 CH5N3 Guanidine 1AC1
1054 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1055 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1056 H2NCHCHNH2 diaminoethylene   
1057 CH6N3+ guanidinium 1A1'D3h
1058 CH6N3+ guanidinium 1A1D3
1059 C3H7N Cyclopropylamine 1A'C1
1060 CH7N3 triaminomethane   
1061 C4H8 cyclobutane 1A1D2d
1062 C2H8N2 Ethylenediamine 1AgC2h
1063 CH3NHNHCH3 dimethyl hydrazine 1AC2
1064 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1065 N(CH3)3 Trimethylamine 1A1C3v
1066 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1067 P(CH3)3 trimethylphosphine 1A1C3v
1068 N(SiH3)3 trisilylamine   
1069 (CH3)3NH+ protonated trimethyl amine   
1070 C3H7NH3+ n-propylamine, protonated 1A'Cs
1071 Na2O2 disodium dioxide   
1072 C3O Tricarbon monoxide 1ΣC∞v
1073 B2O2 Diboron dioxide 1ΣgD∞h
1074 ONNO NO dimer 1Agtrans C2H
1075 ONNO NO dimer 1A1cis C2V
1076 S2N2 Disulfur dinitride 1AGD2h
1077 CO3-- carbonate 1A1'D3h
1078 CS3-- Carbonotrithioate   
1079 NO3 Nitrogen trioxide 2B2one long, two short
1080 NO3- nitrate anion 1A1'D3h
1081 NO3+ nitrogen trioxide cation 1A1C2v
1082 NO3+ nitrogen trioxide cation 1A1'D3h
1083 SO3 Sulfur trioxide 1A1'D3h
1084 SO3- Sulfur trioxide anion 2A1pyramidal
1085 SO3- Sulfur trioxide anion 2A2"planar
1086 SO3-- Sulfate dianion   
1087 SO3+ Sulfur trioxide cation 2A2'D3h
1088 S4 Sulfur tetramer   
1089 S4 Sulfur tetramer   
1090 S4 Sulfur tetramer   
1091 HCO3- bicarbonate anion   
1092 HNO3 Nitric acid 1A'Cs
1093 HSO3 Hydroxysulfonyl radical 2AC1
1094 NH2NO2 nitramide 1A'Cs
1095 C3H2O Propadienal   
1096 C3H2O Propadienal   
1097 C2H2O2 Ethanedial 1AgC2h
1098 H2CO3 Carbonic acid 1A1C2v
1099 H2NO3+ Nitric Acid, Protonated 1A1C2v
1100 H2SO3 Sulfurous acid 1A'Cs
1101 C2H3NO Nitrosoethylene   
1102 CH3NCO methylisocyante   
1103 HOCH2CN cyanomethanol   
1104 CH3COO- acetate anion 1A'eclipsed
1105 CH3NO2 Methane, nitro- 1A'Cs
1106 CH3ONO Methyl nitrite 1A'C1
1107 NH2COOH Carbamic acid 1A'Cs
1108 NH2COOH Carbamic acid 1AC1
1109 H3BO3 Boric acid 1A'C3h
1110 H3AlO3 Aluminum hydroxide   
1111 H3CO3+ carbonic acid, protonated 1A'C3h
1112 C3H4O allenol 1A'Cs
1113 C3H4O Cyclopropanone 1A1C2v
1114 CH2CHCHO Acrolein 1A'Cs
1115 CH2CHCHO Acrolein   
1116 NH2CONH2 Urea 1AC2
1117 NH2CONH2 Urea 1A'Cs
1118 NH2CONH2 Urea 1A1C2v
1119 NH2CSNH2 Thiourea 1AC2
1120 C2H4O2 1,3-dioxetane 1AgD2h
1121 CH3COOH Acetic acid 1A'Cs
1122 CH3OCHO methyl formate 1A'Cs
1123 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1124 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1125 NH3COOH+ protonated Carbamic acid 1A'Cs
1126 CH3COCH2 Acetonyl radical 2A"Cs
1127 CH2C(OH)NH2 1-amino vinyl alchohol   
1128 CH3C(OH)=NH Ethaninidic acid   
1129 CH3CHNOH Acetaldoxime 1A'CS trans
1130 CH3CHNOH Acetaldoxime 1A'CS cis
1131 CH3CONH2 Acetamide 1A'C1
1132 HCONHCH3 N-methylformamide 1A'CS cis
1133 HCONHCH3 N-methylformamide 1A'CS trans
1134 CH3CSNH2 Ethanethioamide   
1135 CH5N2O+ urea, N-protonated 1A'Cs
1136 H2NCOHNH2+ urea, protonated 1A'Cs
1137 C2H5OO ethylperoxy radical 2A'Cs
1138 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1139 C3H5OH Cyclopropanol 1AC1
1140 C3H6O 2-Propen-1-ol 1AC1
1141 C3H6O Acetone enol 1A'Cs
1142 C3H6O Oxetane 1A1C2v
1143 C3H6O Oxetane 1A'Cs
1144 C3H6O Propylene oxide 1AC1
1145 CH3CH2CHO Propanal 1A'Cs
1146 CH3COCH3 Acetone 1A1C2v
1147 CH3COCH3- acetone anion 2A'Cs
1148 C3H6S Thietane 1A'Cs
1149 C3H6S Thiirane, methyl- 1AC1
1150 CH3CSCH3 Thioacetone 1A1C2v
1151 C2H6O2 1,2-Ethanediol 1AgC2h
1152 CH3OOCH3 dimethylperoxide 1AgC2h
1153 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1154 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1155 CH3SSCH3 Disulfide, dimethyl 1AC2
1156 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1157 C3H7OH 1-Propanol 1A'Cs
1158 C3H7OH 1-Propanol   
1159 CH3CHOHCH3 Isopropyl alcohol 1AC1
1160 CH3OC2H5 Ethane, methoxy- 1A'Cs
1161 C3H7SH 1-Propanethiol 1A'Cs
1162 CH3CHSHCH3 2-Propanethiol 1A'Cs
1163 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1164 Li2F2 Lithium fluoride dimer   
1165 Na2Cl2 Disodium dichloride 1AgC2h
1166 C2F2 difluoroacetylene 1ΣgD∞h
1167 C2Cl2 dichloroacetylene 1ΣgC2h
1168 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1169 FNO2 Nitryl fluoride 1A1C2v
1170 FONO Nitrosyl hypofluorite 1A'CS cis
1171 ClNO2 Nitryl chloride 1A1C2v
1172 ClONO chlorine nitrite 1A'CS cis
1173 N2F2 (Z)-Difluorodiazene 1A1C2v
1174 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1175 CF2O Carbonic difluoride 1A1C2v
1176 CF2O+ Carbonic difluoride cation   
1177 COFCl Carbonic chloride fluoride 1A'Cs
1178 CCl2O Phosgene 1A1C2v
1179 Cl2CS Thiophosgene 1A1C2v
1180 BF3 Borane, trifluoro- 1A'D3h
1181 BF3- Borane, trifluoro- anion 2A1C3v
1182 BF3+ boron trifluoride cation 2A2'D3h
1183 BF3+ boron trifluoride cation 2B2C2v
1184 BF3+ boron trifluoride cation   
1185 AlF3 Aluminum trifluoride 1A1'D3h
1186 BClF2 Chlorodifluoroborane   
1187 AlF2Cl Aluminum chloride difluoride 1A1C2v
1188 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1189 BCl3 Borane, trichloro- 1A1'D3h
1190 BCl3+ Boron Trichloride cation   
1191 AlCl3 Aluminum trichloride 1A1'D3h
1192 ClO3- chlorate anion 1A1C3v
1193 CF3 Trifluoromethyl radical 2A1C3v
1194 CF3- Trifluoromethyl anion 1A1C3v
1195 CF3+ Trifluoromethyl cation 1A1'D3h
1196 CF2Cl difluorochloromethyl radical   
1197 SiF3 Silicon trifluoride radical 2A1C3v
1198 SiF3+ Silicon trifluoride cation 1A1'D3h
1199 CFCl2 dichlorofluoromethyl radical   
1200 CCl3 Trichloromethyl radical 2A1C3
1201 CCl3- Trichloromethyl anion 1A1C3v
1202 CCl3+ Trichloromethyl cation 1A1'D3h
1203 SiCl3 trichlorosilyl radical 2A1C3v
1204 SiCl3+ trichlorosilyl cation 1A1'D3h
1205 FOOF Perfluoroperoxide 1AC2
1206 ClO2F Chloryl fluoride 1A'Cs
1207 F2SO Thionyl Fluoride 1A'Cs
1208 ClOOCl Dichlorine dioxide 1AC2
1209 FSSF Difluorodisulfane 1AC2
1210 S2F2 Thio-thionyl fluoride 1A'Cs
1211 SOCl2 thionyl chloride 1A'Cs
1212 SSCl2 Thiothionyl chloride   
1213 NF3 Nitrogen trifluoride 1A1C3v
1214 NF3- Nitrogen trifluoride anion 2A1C3v
1215 NF3- Nitrogen trifluoride anion 2ACs
1216 NF3+ Nitrogen trifluoride cation 2A1C3v
1217 PF3 Phosphorus trifluoride 1A1C3v
1218 NCl3 nitrogen trichloride 1A1C3v
1219 PCl3 Phosphorus trichloride 1A1C3v
1220 ClSSCl Disulfur dichloride 1AC2
1221 SF3 Sulfur trifluoride 2A'Cs
1222 ClF3 Chlorine trifluoride 1A1'D3h
1223 ClF3 Chlorine trifluoride 1A1C2v
1224 HClO3 Chloric Acid 1A'Cs
1225 HClO3 Chloric Acid 1AC1
1226 CHF3 Methane, trifluoro- 1A1C3v
1227 CHF2Cl difluorochloromethane 1A'Cs
1228 SiHF3 trifluorosilane   
1229 CHFCl2 fluorodichloromethane 1A'Cs
1230 CDCl3 trichloromethane-d 1A1C3v
1231 CHCl3 Chloroform 1A1C3v
1232 SiHCl3 Trichlorosilane 1A1C3v
1233 NF3H+ protonated nitrogen trifluoride 1A1C3v
1234 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1235 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1236 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1237 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1238 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1239 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1240 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1241 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1242 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1243 CH3COF Acetyl fluoride 1A'NULL
1244 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1245 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1246 CH3COCl Acetyl Chloride 1A'Cs
1247 C2H4F2 1,2-difluoroethane 1AgC2H anti
1248 C2H4F2 1,2-difluoroethane 1AC2 gauche
1249 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1250 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1251 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1252 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1253 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1254 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1255 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1256 CH2CHCH2F Allyl Fluoride   
1257 CH2CHCH2F Allyl Fluoride   
1258 CH3CHCHF trans-1-Fluoro-1-propene   
1259 C3H5Cl 1-Propene, 3-chloro- 1AC1
1260 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1261 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1262 CH2FCH2OH 2-fluoroethanol   
1263 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1264 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1265 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1266 CH2FCH2CH3 1-Fluoropropane   
1267 CH3CHFCH3 2-Fluoropropane 1A'Cs
1268 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1269 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1270 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1271 B5H9 pentaborane9   
1272 C5H4 pentatetraene   
1273 C5H5 cyclopentadienyl radical 2B1C2v
1274 C5H5- cylopentadienyl anion 1A1'D5h
1275 C5H6 1,3-Cyclopentadiene 1A1C2v
1276 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1277 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1278 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1279 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1280 C5H6 Cyclopropylacetylene 1A'C1
1281 C5H6 Propellane 1A1D3h
1282 C5H7 cyclopentenyl radical 2A2C2v
1283 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1284 C5H8 1,2-Pentadiene 1A'C1
1285 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1286 C5H8 1,3-Pentadiene, (E)- 1A'C1
1287 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1288 C5H8 1,4-Pentadiene 1AC2
1289 C5H8 1-pentyne 1A'Cs
1290 C5H8 2,3-Pentadiene 1AC1
1291 C5H8 Bicyclo[1.1.1]pentane   
1292 C5H8 Cyclobutane, methylene- 1A'Cs
1293 C5H8 Cyclopentene 1A'Cs
1294 C5H8 Ethenylcyclopropane 1A'Cs
1295 C5H10 1-Butene, 2-methyl- 1AC1
1296 C5H10 2-Butene, 2-methyl- 1A'Cs
1297 C5H10 2-Pentene, (E)- 1A'Cs
1298 C5H10 2-Pentene, (Z)- 1AC1
1299 C5H10 Cyclopentane 1AC1
1300 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1301 CH2CHCH2CH2CH3 1-pentene 1AC1
1302 CH2CHCH2CH2CH3 1-pentene 1AC1
1303 C5H11 2-Methylbut-2-yl radical 1AC1
1304 C5H12 Butane, 2-methyl- 1AC1
1305 C5H12 Pentane 1A1C2v
1306 C5H12 Propane, 2,2-dimethyl- 1A1Td
1307 Si(CH3)4 tetramethylsilane 1A1Td
1308 N2O3 Dinitrogen trioxide 1A'Cs
1309 C3H2N2 Malononitrile 1A1Cs
1310 CH2N4 1H-Tetrazole 1A'Cs
1311 C3H3N2 imidazolyl radical 2B1C2v
1312 C3H3N2- imidizolyl anion 1A1C2v
1313 C4H4N pyrrolide radical 2A2C2v
1314 C4H4N- pyrrolide anion 1A1C2v
1315 C3H4N2 1H-Imidazole 1A'Cs
1316 C3H4N2 1H-Pyrazole 1A'Cs
1317 C3H4N2 2H-Imidazole 1A1C2v
1318 C3H4N2 4H-Imidazole 1A'Cs
1319 C4H5N (E)-2-Butenenitrile 1A'Cs
1320 C4H5N (Z)-2-Butenenitrile 1A'Cs
1321 C4H5N Cyclopropanecarbonitrile 1A'Cs
1322 C4H5N Pyrrole 1A1C2v
1323 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1324 C4H6N+ pyrrole, beta-protonated 1A'Cs
1325 C4H6N+ pyrrole, protonated 1A1C2v
1326 C3H6N2 3-Aminopropionitrile 1A'Cs
1327 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1328 CH3CH2CH2CN Butanenitrile 1A'Cs
1329 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1330 C5H8 Spiropentane 1A1D2d
1331 C4H9N Cyclobutylamine 1A'Cs
1332 C4H9N Pyrrolidine 1A'Cs
1333 C3H10N2 1,2-Diaminopropane 1AC1
1334 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1335 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1336 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1337 NH(C2H5)2 diethylamine 1A'Cs
1338 NC4H12+ tetramethyl ammonium cation 1A1Td
1339 C3O2 Carbon suboxide 1ΣGD∞h
1340 C3O2+ Carbon suboxide cation 2ΠUD∞h
1341 B2O3 diboron trioxide   
1342 B2O3 diboron trioxide   
1343 MgCO3 Magnesium Carbonate 1A1C2v
1344 BeCO3 Beryllium Carbonate 1A1C2v
1345 ONONO Nitrosyl nitrite 1A1C2v
1346 PO4--- phosphate 1A1Td
1347 SO4-- sulfate 1A1Td
1348 HOONO2 peroxy nitric acid 1AC1
1349 HSO4- bisulfate anion 1A'Cs
1350 C3H2O2 Propiolic acid 1A'Cs
1351 CHOCOOH oxo acetic acid 1A'Cs
1352 CHOOCHO diformyl ether   
1353 H2SO4 Sulfuric acid 1AC1
1354 C3H3NO Isoxazole 1A'Cs
1355 C3H3NO Oxazole 1A'Cs
1356 C3H3NS Thiazole   
1357 CH3NO3 Methyl nitrate 1A'Cs
1358 H3PO4 Phosphoric Acid 1AC3
1359 C4H4O Furan 1A1C2
1360 CH3COCCH 3-butyn-2-one 1A'Cs
1361 C4H4S Thiophene 1A1C2v
1362 C3H4O2 β–Propiolactone 1A'Cs
1363 C3H4O2 2-Propenoic acid 1A'Cs
1364 C3H4O2 Methyl glyoxal 1A'Cs
1365 C3H4O2 propanedial 1AC1
1366 C3H4O2 propenalol 1A'Cs
1367 HOCHCCHOH allenediol 1AC2
1368 C2H4O3 1,2,3-trioxolane 1A'Cs
1369 C2H4O3 trioxolane124 1AC2
1370 HOCH2COOH Hydroxyacetic acid 1ACs
1371 CH2CHCONH2 Acrylamide 1ACs
1372 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1373 CH3OCH2CN Methoxyacetonitrile 1AC1
1374 CH5N3S Hydrazinecarbothioamide 1AC1
1375 H2NCH2COOH Glycine 1A'Cs
1376 CH3SO2NH2 methanesulfonamide 1A'Cs
1377 C4H6O cis-2-butenal 1ACs
1378 C4H6O Cyclobutanone 1A1C2v
1379 C4H6O Furan, 2,3-dihydro- 1AC1
1380 C4H6O Furan, 2,5-dihydro- 1A1Cs
1381 CH2CHOCHCH2 Vinyl ether 1A1C2v
1382 CH2CHOCHCH2 Vinyl ether 1AC1
1383 CHOCHCHCH3 2-Butenal 1A'Cs
1384 C4H6S Thiophene, 2,3-dihydro- 1AC1
1385 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1386 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1387 CH2CHSCHCH2 Divinyl sulfide   
1388 C2H6N2O Urea, methyl- 1AC1
1389 C3H6O2 1,3-Dioxolane 1AC1
1390 CH3CH2COOH Propanoic Acid 1A'Cs
1391 CH3COOCH3 methyl acetate 1A'Cs
1392 HCOOC2H5 Ethyl formate 1A'Cs
1393 C2H6O2S Dimethyl sulfone 1A1C2v
1394 CH3SSSCH3 dimethyl trisulfide 1AC2
1395 C3H7NO dimethylformamide 1A'Cs
1396 C3H7NO Propanamide 1A'C1
1397 C2H3OC2H5 Ethene, ethoxy- 1AC1
1398 C4H8O Cyclobutanol 1A'C1
1399 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1400 CH3COCH2CH3 2-Butanone 1AC1
1401 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1402 CHOCH2CH2CH3 Butanal 1A'Cs
1403 C4H8S Thiophene, tetrahydro- 1AC1
1404 C3H8O2 1,3-Propanediol 1A1C1
1405 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1406 C3H8O2 Methane, dimethoxy- 1AC2
1407 C3H8O2 Propylene glycol 1AC1
1408 C3H8S2 1,3-Propanedithiol 1A1C1
1409 C4H10O 1-Butanol 1A'Cs
1410 C4H10O 1-Propanol, 2-methyl- 1AC1
1411 C4H10O 2-Butanol, (.+/-.)- 1AC1
1412 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1413 C4H10O Ethoxy ethane 1A1C2v
1414 C4H10O Methyl propyl ether 1AC1
1415 C4H10O Propane, 2-methoxy- 1A'Cs
1416 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1417 C2H5SC2H5 Diethyl sulfide 1A1C2v
1418 C4H9SH 1-Butanethiol   
1419 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1420 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1421 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1422 FNO3 Fluorine nitrate 1A'Cs
1423 ClONO2 Chlorine nitrate 1A'Cs
1424 ClO4- perchlorate anion 1A1Td
1425 BF4- tetrafluoroboron anion 1A1Td
1426 ClFO3 Perchloryl fluoride 1A1Cs
1427 SO2F2 Sulfuryl fluoride 1A1C2v
1428 SO2Cl2 Sulfuryl chloride 1A1C2v
1429 F3NO Nitrogen trifluoride oxide 1A1C3v
1430 F3PO Phosphoryl fluoride 1A1C3v
1431 Cl3PO Phosphoryl chloride 1A1C3v
1432 CF4 Carbon tetrafluoride 1A1Td
1433 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1434 SiF4 Silicon tetrafluoride 1A1Td
1435 CF2Cl2 difluorodichloromethane 1A1C2v
1436 CFCl3 Trichloromonofluoromethane 1A1C3v
1437 CCl4 Carbon tetrachloride 1A1Td
1438 SiCl4 Silane, tetrachloro- 1A1Td
1439 ClOF3 Chlorine trifluoride oxide 1A'Cs
1440 SF4 Sulfur tetrafluoride 1A1C2v
1441 SCl4 Sulfur tetrachloride   
1442 C2HF3 Trifluoroethylene 1A'Cs
1443 C2HF3+ Trifluoroethylene cation 2A"Cs
1444 CHClCCl2 Trichloroethylene 1A'Cs
1445 HClO4 perchloric acid 1ACs
1446 HSO3F Fluorosulfonic acid 1AC1
1447 CF3OH trifluoromethanol 1A'Cs
1448 CH2ClCCCl 1,3-dichloropropyne   
1449 CHCl2CCH 3,3-dichloropropyne   
1450 CHCl2CHO dichloroacetaldehyde 1AC1
1451 CHCl2CHO dichloroacetaldehyde   
1452 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1453 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1454 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1455 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1456 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1457 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1458 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1459 SiCl3CH3 methyltrichlorosilane 1A1C3v
1460 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1461 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1462 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1463 CH2FCH2CH2F 1,3-difluoropropane   
1464 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1465 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1466 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1467 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1468 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1469 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1470 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1471 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1472 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1473 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1474 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1475 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1476 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1477 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1478 C2H2N2O Furazan   
1479 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1480 NH3BF3 Amminetrifluoroboron 1A1C3v
1481 C6H2 hexatriyne 1ΣgD∞h
1482 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1483 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1484 C6H4 Benzyne 1A1C2v
1485 C6H5 phenyl 2A1C2v
1486 C6H5- phenyl anion 1A1C2v
1487 C6H6 Prismane   
1488 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1489 C6H6 2,4-Hexadiyne 1A1'D3h
1490 C6H6 Benzene 1A1gD6h
1491 C6H6 Benzvalene 1A1C2v
1492 C6H6 Dewar Benzene   
1493 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1494 C6H6 Trimethylenecycopropane 1A'D3h
1495 C6H7+ benzene, protonated 1A1C2v
1496 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1497 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1498 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1499 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1500 C6H8 1,4-Cyclohexadiene 1AgC2v
1501 C6H8 3-Methylenecyclopentene 1AC1
1502 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1503 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1504 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1505 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1506 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1507 C6H10 1,4-Hexadiene, (E)- 1AC1
1508 C6H10 1,4-Hexadiene, (Z)- 1AC1
1509 C6H10 1,5-Hexadiene 1AgC2
1510 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1511 C6H10 1-Hexyne 1A'Cs
1512 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1513 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1514 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1515 C6H10 2-Hexyne 1A'C1
1516 C6H10 3-Hexyne 1A1C2v
1517 C6H10 cyclohexene 1AC2
1518 C6H10 Cyclopentene, 1-methyl- 1AC1
1519 C6H10 Cyclopentene, 3-methyl- 1AC1
1520 C6H10 Cyclopentene, 4-methyl- 1AC1
1521 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1522 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1523 C6H12 (E)-2-Hexene 1AC1
1524 C6H12 (E)-3-methylpent-2-ene 1AC1
1525 C6H12 (E)-hex-3-ene 1AGCi
1526 C6H12 (Z)-3-methylpent-2-ene 1AC1
1527 C6H12 (Z)-hex-2-ene 1AC1
1528 C6H12 (Z)-hex-3-ene 1AC2
1529 C6H12 2,3-dimethylbut-1-ene 1A'C2
1530 C6H12 Cyclohexane 1A1gChair
1531 C6H12 Cyclohexane 1Atwist boat
1532 C6H12 Cyclopentane, methyl- 1AC1
1533 C6H12 Ethylcyclobutane 1AC1
1534 C6H12 hex-1-ene 1A'Cs
1535 C6H14 Butane, 2,2-dimethyl- 1A'C1
1536 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1537 C6H14 Hexane 1AgC2h
1538 C6H14 Pentane, 2-methyl- 1AC1
1539 C6H14 Pentane, 3-methyl- 1A'Cs
1540 C4N2 2-Butynedinitrile 1ΣgD∞h
1541 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1542 C4H2N2 Fumaronitrile 1AgC2h
1543 C2H2N4 sym-tetrazine 1AgD2h
1544 C3H3N3 1,3,5-Triazine 1A1'D3h
1545 CH3N5 5-Aminotetrazole 1AC1
1546 C4H4N2 1,3-Diazine 1A1C2v
1547 C4H4N2 Pyrazine 1AgD2h
1548 C4H4N2 Pyridazine 1A1C2v
1549 C4H4N2 Succinonitrile 1AgC2h
1550 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1551 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1552 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1553 C5H5N Pyridine 1A1C2v
1554 B3N3H6 borazine 1A1'D3h
1555 C6H6 Fulvene 1A1C2v
1556 C5H6N+ Pyridinium 1A1C2v
1557 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1558 C5H7N (E)-2-Pentenenitrile 1A'Cs
1559 C5H7N (E)-3-Pentenenitrile 1AC1
1560 C5H7N (Z)-2-Pentenenitrile 1AC1
1561 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1562 C5H7N Cyclobutanecarbonitrile 1A'Cs
1563 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1564 C5H9N Butanenitrile, 2-methyl- 1AC1
1565 C5H9N Pentanenitrile 1A'Cs
1566 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1567 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1568 C5H11N Cyclopentanamine 1A'Cs
1569 C5H11N Piperidine 1A'NH equatorial
1570 C5H11N Piperidine 1A'NH axial
1571 C4H12N2 1,2-Butanediamine 1AC1
1572 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1573 Na2CO3 Sodium Carbonate 1A1C2v
1574 C2O4-- oxalate anion 1A1D2d
1575 MgSO4 Magnesium Sulfate 1A1C2v
1576 N2O4 Dinitrogen tetroxide 1AgD2d
1577 C3H2O3 vinylene carbonate   
1578 C2H2O4 Oxalic Acid 1AgC2h
1579 C2H3NO3 Oxamic acid 1A'H out
1580 C2H3NO3 Oxamic acid 1A'H in
1581 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1582 C2H4N2O2 Oxalamide 1AgC2h
1583 C2H4N2S2 Ethanedithioamide 1AGC2h
1584 C2H4CO3 Ethylene carbonate 1A1C2v
1585 C2H4CO3 Ethylene carbonate 1AC2
1586 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1587 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1588 C2H4O4 Formic acid dimer 1AGC2h
1589 C4H5NO 3-Methylisoxazole 1AC1
1590 C4H5NO Isoxazole, 5-methyl- 1AC1
1591 C4H5NS 4-Methylthiazole 1AC1
1592 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1593 C5H6O 2H-Pyran   
1594 C5H6O 2-methylfuran 1A'Cs
1595 C5H6O 3-Methylfuran 1A'Cs
1596 C5H6O Pentadienal   
1597 C5H6S Thiophene, 2-methyl- 1A'Cs
1598 C5H6S Thiophene, 3-methyl- 1A'Cs
1599 C4H6O2 γ–Butyrolactone 1AC1
1600 C4H6O2 2,3-Butanedione 1AgC2h
1601 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1602 C4H6O2 Crotonic Acid 1A'Cs
1603 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1604 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1605 C4H6OS Vinyl sulfoxide 1A'Cs
1606 CH6N4S Carbonothioic dihydrazide 1AC2
1607 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1608 C2H6N2O2 Dimethylnitroamine 1AC1
1609 C3H6O3 1,3,5-Trioxane 1A1C1
1610 C3H6S3 1,3,5-Trithiane 1A1C3v
1611 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1612 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1613 C4H7NO 2-Pyrrolidinone 1AC1
1614 C4H7NO Ethoxyacetonitrile 1A'Cs
1615 C4H7NO Methacrylamide 1AC1
1616 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1617 C3H7ONO Propyl nitrite 1A'Cs
1618 C3H7ONO Propyl nitrite 1AC1
1619 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1620 CH3NHCH2COOH Sarcosine 1AC1
1621 NH2COOC2H5 Urethane 1AC1
1622 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1623 C5H8O Cyclopentanone 1AC2
1624 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1625 C5H8O Methyl cyclopropyl ketone 1A'Cs
1626 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1627 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1628 NH2CONHC2H5 Urea, ethyl- 1AC1
1629 C4H8O2 1,3-Dioxane 1A'Cs
1630 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1631 C4H8O2 1,4-Dioxane 1AgC2h
1632 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1633 C4H8O2 Ethyl acetate 1A'Cs
1634 C4H8OS s-Ethyl thioacetate 1AC1
1635 C3H8O3 1,2,3-Propanetriol 1AC1
1636 C3H8O2S (Methylsulfonyl)ethane 1AC1
1637 C4H9NO Butanamide 1AC1
1638 C4H9NO Propanamide, 2-methyl- 1AC1
1639 C5H10O 2-Butanone, 3-methyl- 1AC1
1640 C5H10O 2H-Pyran, tetrahydro- 1A'C1
1641 C5H10O 2-methylbutyraldehyde 1AC1
1642 C5H10O 2-Pentanone 1AC1
1643 C5H10O 3-Pentanone 1A1C2v
1644 C5H10O Cyclopentanol 1AC1
1645 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
1646 C5H10O Pentanal 1A'C1
1647 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1648 C5H10S 3-Ethylthio-1-propene 1A'C1
1649 C5H10S Cyclopentanethiol 1AC1
1650 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
1651 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
1652 C4H10O2 1,1-Dimethoxyethane 1A'Cs
1653 C4H10O2 1,3-Butanediol 1AC1
1654 C4H10O2 1,4-Butanediol 1AgC2h
1655 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
1656 C4H10OS Diethyl sulfoxide 1AC1
1657 C4H10S2 1,4-Butanedithiol 1AgC2h
1658 C4H11NO Diethylhydroxylamine 1A'Cs
1659 C5H12O 1-Butanol, 2-methyl- 1AC1
1660 C5H12O 1-Butanol, 3-methyl- 1A'Cs
1661 C5H12O 1-Pentanol 1A'Cs
1662 C5H12O 2-Butanol, 3-methyl- 1AC1
1663 C5H12O 2-Pentanol 1AC1
1664 C5H12O Butane, 1-methoxy- 1A'Cs
1665 C5H12O Propane, 1-ethoxy- 1A'Cs
1666 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
1667 C5H12S 1-Butanethiol, 2-methyl- 1AC1
1668 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
1669 C5H12S 1-Pentanethiol 1A'C1
1670 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
1671 C5H12S 2-Butanethiol, 3-methyl- 1AC1
1672 C5H12S Butane, 1-(methylthio)- 1A'Cs
1673 C5H12S Ethyl propyl sulfide 1A'Cs
1674 C5H12S Propane, 2-(ethylthio)- 1A'C1
1675 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
1676 C4F2 difluorobutadiyne   
1677 ClCOClCO Oxalyl chloride 1AGC2h
1678 CF3CN Acetonitrile, trifluoro- 1A1C3v
1679 B2F4 Diboron tetrafluoride 1A1D2d
1680 B2Cl4 Diboron tetrachloride 1A1D2
1681 C2F4 Tetrafluoroethylene 1AgD2h
1682 C2ClF3 Ethene, chlorotrifluoro-   
1683 CF2CCl2 difluorodichloroethylene 1A1C2v
1684 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1685 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1686 C2Cl4 Tetrachloroethylene 1AgD2h
1687 CF3OF Trifluoromethylhypofluorite 1A'Cs
1688 SiF5- silicon pentafluoride anion   
1689 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1690 PF5 Phosphorus pentafluoride 1A1'D3h
1691 PCl5 Phosphorus pentachloride 1A1'C4v
1692 SF5 Sulfur pentafluoride 2A1C4v
1693 SF5+ pentafluoro sulfur cation 1A1'D3h
1694 ClF5 chlorinepentafluoride 1A1C4v
1695 CF3CHO trifluoroacetaldehyde 1A'Cs
1696 CCl3CHO trichloroacetaldehyde 1A'Cs
1697 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1698 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1699 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1700 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1701 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1702 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1703 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1704 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1705 CF3COOH trifluoroacetic acid 1A'Cs
1706 C4H3ClO Furan, 2-chloro 1A'Cs
1707 C4H3ClO Furan,3-chloro 1A'Cs
1708 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
1709 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
1710 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
1711 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
1712 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
1713 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
1714 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
1715 C5H11Cl Pentane, 1-chloro- 1A'Cs
1716 C4H8O2 Butanoic acid 1AC1
1717 C6H5CH2 benzyl radical 2B1Cs
1718 C7H7 cycloheptatrienyl radical 2A2C2v
1719 C7H7+ cycloheptatrienyl cation 1A1'D7h
1720 C7H8 Norbornadiene 1A1C2v
1721 C7H12 Norbornane 1A1C2v
1722 C7H14 cycloheptane 1AC2
1723 C7H16 2-methylhexane 1AC1
1724 C7H16 3-methylhexane 1AC1
1725 C7H16 heptane 1A1C2v
1726 CH(CN)3 tricyanomethane   
1727 HN=C=C(CN)2 Dicyanoketenimine   
1728 C6H5NH2 aniline 1A'Cs
1729 C6H13N cyclohexanamine 1AC1
1730 C6H15N triethylamine 1AC3
1731 N2O5 Dinitrogen pentoxide 1A'Cs
1732 C4H2O3 Maleic Anhydride 1A1C2v
1733 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1734 C5H4O2 furfural 1A'OCCO cis
1735 C5H4O2 furfural 1A'OCCO trans
1736 C6H5OH phenol 1A'Cs
1737 C6H6O 2,5-Cyclohexadienone 1A1C2v
1738 HO2CCHNH2CH2OH Serine 1AC1
1739 C5H8O2 Acetylacetone 1AC2
1740 C7H10 Norbornene   
1741 C6H10O cyclohexanone 1A'Cs
1742 C6H12O Oxepane   
1743 C3H7OC3H7 di-n-propyl ether 1A1C2v
1744 C3H7OC3H7 di-n-propyl ether 1AC2
1745 F2CCCF2 tetrafluoroallene   
1746 CF3COO- trifluoro acetate anion 1A'Cs
1747 CF3COF trifluoroacetyl fluoride 1A'Cs
1748 PF6 Hexafluorophosphate neutral 2B2C2v
1749 PF6- Hexafluorophosphate ion 1A1GOh
1750 SF6 Sulfur Hexafluoride 1A1GOh
1751 SF5Cl sulfur chloropentafluoride 1A1C4v
1752 CF3CHF2 pentafluoroethane 1A'Cs
1753 C6H5F Fluorobenzene 1A1C2v
1754 C6H5Cl chlorobenzene 1A1C2v
1755 C8H6 Calicene 1A1C2v
1756 C6H5CCH phenylacetylene 1A1C2v
1757 C8H6 benzocyclobutadiene 1A1C2v
1758 C8H6 Pentalene 1AgC2h
1759 C6H5CHCH2 Styrene 1A'Cs
1760 C8H8 cubane 1A1GOh
1761 C8H8 cyclooctatetraene 1A1D2d
1762 C6H5CH2CH3 Ethylbenzene 1A'Cs
1763 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1764 C8H14 Bicyclo[2.2.2]octane 1A1D3
1765 C8H16 cyclooctane 1A1D4d
1766 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1767 C8H18 Octane 1AGC2h
1768 C6H5CN phenyl cyanide 1A1C2v
1769 C6H12N2 Triethylenediamine 1A1'D3h
1770 C6H12N2 Triethylenediamine 1A1D3
1771 S4N4 Tetrasulfur tetranitride   
1772 S8 Octasulfur 1A1D4d
1773 C6H4O2 parabenzoquinone 1AgD2h
1774 C6H5CHO benzaldehyde 1A'Cs
1775 C6H5OCH3 Anisole 1A'Cs
1776 C5H9NO2 Proline 1AC1
1777 C6H12O2 Methyl pivalate 1AC1
1778 C6H12O2 Hexanoic acid 1A1Cs
1779 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1780 C4F4 tetrafluorcyclobutadiene 1AGC2h
1781 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1782 CF3CF2Cl pentafluorochloroethane 1A'Cs
1783 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1784 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
1785 C2F6 hexafluoroethane 1A1gD3d
1786 C2Cl6 hexachloroethane 1A1gD3d
1787 C6H4F2 orthodifluorobenzene 1A1C2v
1788 C6H4F2 1,4-difluorobenzene 1AgD2h
1789 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1790 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1791 C6H4Cl2 1,4-dichlorobenzene   
1792 C6H5NO nitrosobenzene 1A'Cs
1793 C9H8 Indene 1A'Cs
1794 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1795 C9H12 n-propyl benzene 1A'Cs
1796 C9H20 Nonane 1A1C2v
1797 C(CN)4 tetracyanomethane 1A1Td
1798 C5H4N4 purine 1ACs
1799 C8H7N Indole 1A'Cs
1800 C3H3N3O3 cyanuric acid 1A1'D3h
1801 C6H5NO2 Nitrobenzene 1A1C2v
1802 C6H5COOH benzoic acid 1A'Cs
1803 CH3COC6H5 acetophenone 1AC1
1804 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1805 C3F6 hexafluoropropene   
1806 C6H3F3 Benzene trifluoride 123 1A1C2v
1807 C8H18O 1-Octanol   
1808 C10H8 Azulene 1A1C2v
1809 C10H8 naphthalene 1AgD2h
1810 C10H10 bullvalene   
1811 C10H16 adamantane 1A1Td
1812 C6N4 Tetracyanoethylene 1AGD2h
1813 C10H22 Decane 1AGC2h
1814 C4F6 perfluorobutadiene 1AgC2h
1815 C4F6 perfluorobutadiene 1AC2
1816 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1817 C3F8 perfluoropropane 1A1C2v
1818 B12H12-- Dodecahydrododecaborate(2-)   
1819 C12H8 biphenylene 1AgD2h
1820 C12H10 biphenyl 1AD2
1821 C12H10 Heptalene 1AC2
1822 C6H12O6 Inositol 1A1GD3d
1823 C6F6 hexafluorobenzene 1A1GD6h
1824 S2F10 disulphur decafluoride   
1825 C13H10 Fluorene   
1826 C14H10 Anthracene 1AgD2h
1827 C14H14 Bibenzyl 1AC2
1828 C12H10N2 azobenzene 1AGC2h
1829 C6H5COC6H5 benzophenone 1AC2
1830 C16H10 Pyrene 1AgD2h
1831 C19H16 Triphenylmethane 1AC3
1832 C24H12 Coronene 1A1GD6h
1833 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 He Helium atom he  
4 He- Helium atom anion he-  
5 He+ Helium atom cation he+  
6 HeH Helium hydride heh  
7 He2+ helium diatomic cation he2+  
8 Li+ Lithium atom cation li+  
9 Na+ Sodium atom cation na+  
10 K Potassium atom k  
11 K- Potassium atom anion k-  
12 K+ Potassium atom cation k+  
13 Cu Copper atom cu  
14 Cu- Copper atom anion cu-  
15 Cu+ Copper atom cation cu+  
16 KH Potassium hydride kh  
17 KH+ Potassium hydrogen cation kh+  
18 CuH Copper monohydride cuh  
19 Ca Calcium atom ca  
20 Ca- Calcium atom anion ca-  
21 Ca+ Calcium atom cation ca+  
22 Zn Zinc atom zn  
23 Zn- Zinc atom anion zn-  
24 Zn+ Zinc atom cation zn+  
25 CaH Calcium monohydride cah  
26 CaH+ Calcium monohydride cation cah+  
27 TiH Titanium monohydride tih  
28 ZnH Zinc monohydride znh  
29 ZnH+ Zinc, protonated znh+  
30 CaH2 Calcium Hydride cah2  
31 ZnH2 Zinc hydride znh2  
32 Sc Scandium atom sc  
33 Sc+ Scandium cation sc+  
34 Ga Gallium atom ga  
35 Ga- Gallium atom anion ga-  
36 Ga+ Gallium atom cation ga+  
37 ScH Scandium monohydride sch  
38 ScH+ Scandium monohydride cation sch+  
39 GaH Gallium monohydride gah  
40 GaH+ Gallium monohydride cation gah+  
41 ScH3 Scandium trihydride sch3  
42 GaH3 Gallium trihydride gah3  
43 Ti Titanium atom ti  
44 Ti- Titanium atom anion ti-  
45 Ti+ Titanium atom cation ti+  
46 Ge Germanium atom ge  
47 Ge- Germanium anion ge-  
48 Ge+ Germanium cation ge+  
49 Sn Tin atom sn  
50 Sn+ Tin cation sn+  
51 GeH germylidene geh  
52 GeH+ Germaniun monohyrdide cation geh+  
53 GeH2 germylene geh2  
54 GeH2- germylene anion geh2-  
55 GeH3 Germyl radical geh3  
56 GeH3+ germyl cation geh3+  
57 SiH4+ Silane cation sih4+  
58 GeH4 Germane geh4  
59 SnH4 Stannane snh4  
60 V Vanadium atom v  
61 V+ Vanadium atom cation v+  
62 As Arsenic atomic as  
63 As- Arsenic anion as-  
64 As+ Arsenic cation as+  
65 Sb Antimony atom sb  
66 AsH Arsenic monohydride ash  
67 AsH+ Arsenic monohydride cation ash+  
68 SbH Antimony monohydride sbh  
69 AsH2 Arsenic dihydride ash2  
70 AsH2+ Arsenic dihydride cation ash2+  
71 AsH3 Arsine ash3  
72 AsH3+ Arsine cation ash3+  
73 SbH3 Stibine sbh3  
74 AsH4+ Arsonium ash4+  
75 Cr Chromium atom cr  
76 Se Selenium atom se  
77 Se- Selenium atom anion se-  
78 Se+ Selenium atom cation se+  
79 Te Tellurium atom te  
80 Te+ Tellurium atom cation te+  
81 CrH Chromium hydride crh  
82 CrH+ Chromium hydride cation crh+  
83 HSe Selenium monohydride hse  
84 HSe- selenium monohydride anion hse-  
85 HSe+ selenium monohydride cation hse+  
86 TeH Telluryl radical teh  
87 H2Se Hydrogen selenide h2se  
88 H2Se+ Hydrogen selenide cation h2se+  
89 H2Te Hydrogen Telluride h2te  
90 H3Se+ Hydrogen Selenide, protonated h3se+  
91 Mn Manganese atom mn  
92 Br Bromine atom br  
93 Br- Bromine atom anion br-  
94 Br+ Bromine atom cation br+  
95 I Iodine atom iodine  
96 I- Iodine atom anion iodine-  
97 I+ Iodine atom cation iodine+  
98 HBr hydrogen bromide hbr  
99 HBr- hydrogen bromide anion hbr-  
100 HBr+ hydrogen bromide cation hbr+  
101 HI Hydrogen iodide hi  
102 HI+ Hydrogen iodide cation hi+  
103 H2Br+ protonated hydrogen bromide h2br+  
104 H2I+ Iodonium h2i+  
105 Ne- Neon atom anion ne-  
106 Ne+ Neon atom cation ne+  
107 Ar- Argon atom anion ar-  
108 Ar+ Argon atom cation ar+  
109 Fe Iron atom fe  
110 Kr Krypton atom kr  
111 Kr+ Krypton cation kr+  
112 Xe Xenon atom xe  
113 NeH neon hydrogen neh  
114 NeH+ neon hydrogen cation neh+  
115 ArH+ Argon hydride cation arh+  
116 KrH+ Protonated Krypton krh+  
117 XeH+ Xenon, protonated xeh+  
118 H2Ar H2 Ar dimer h2ar  
119 Co Cobalt atom cobalt  
120 Ni Nickel atom ni  
121 LiK Lithium Potassium lik  
122 NaK Sodium Potassium nak  
123 NaK+ Sodium Potassium diatomic cation nak+  
124 K2 Potassium diatomic k2  
125 Cu2 Copper diatomic cu2  
126 Ca2 Calcium diatomic ca2  
127 BGa Boron Gallium bga  
128 AlGa Aluminum Gallium alga  
129 Ga2 Gallium diatomic ga2  
130 Al2H6 dialane al2h6  
131 Ga2H6 digallane ga2h6  
132 CaC Calcium monocarbide cac  
133 GeC Germanium monocarbide gec  
134 SiGe Silicon Germanium sige  
135 Ge2 Germanium diatomic ge2  
136 ZnCH2 Zinc methylene znch2  
137 CuCH3 monomethyl copper cuch3  
138 ZnCH3 Zinc monomethyl znch3  
139 GeH3CH3 methyl germane geh3ch3  
140 GaN Gallium mononitride gan  
141 GaP Gallium monophosphide gap  
142 GaAs Gallium arsenide gaas  
143 TiN Titanium mononitride tin  
144 AsN Arsenic mononitride asn  
145 AsP Arsenic monophosphide asp  
146 SbN Antimony nitride sbn  
147 As2 Arsenic diatomic as2  
148 KO Potassium monoxide ko  
149 KO+ Potassium monoxide cation ko+  
150 CuO Copper Monoxide cuo  
151 LiSe Lithium monoselenide lise  
152 CaO Calcium monoxide cao  
153 CaS Calcium sulfide cas  
154 ZnO zinc monoxide zno  
155 ZnS Zinc sulfide zns  
156 ScO Scandium monoxide sco  
157 GaO Gallium monoxide gao  
158 GaS Gallium monosulfide gas  
159 TiO Titanium monoxide tio  
160 CSe Carbon monoselenide cse  
161 CSe- Carbon monoselenide anion cse-  
162 CSe+ Carbon monoselenide cation cse+  
163 GeO Germanium monoxide geo  
164 GeO+ Germanium monoxide cation geo+  
165 GeS Germanium monosulfide ges  
166 SiSe Silicon Monoselenide sise  
167 SiSe+ Silicon Monoselenide cation sise+  
168 GeSe Germanium monoselenide gese  
169 VO Vanadium monoxide vo  
170 AsO Arsenic monoxide aso  
171 NSe Nitrogen monoselenide nse  
172 AsS Arsenic monosulfide ass  
173 PSe Phosphorus monoselenide pse  
174 AsSe Arsenic monoselenide asse  
175 SeO Selenium monoxide seo  
176 SeO- selenium monoxide anion seo-  
177 SeO+ selenium monoxide cation seo+  
178 SeS Selenium monosulfide ses  
179 SeS- selenium monosulfide anion ses-  
180 SeS+ selenium monosulfide cation ses+  
181 TeO Tellurium monoxide teo  
182 Se2 Selenium diatomic se2  
183 Se2- selenium diatomic anion se2-  
184 Se2+ selenium diatomic cation se2+  
185 Te2 Tellurium diatomic te2  
186 KOH Potassium hydroxide koh  
187 CaOH Calcium monohydroxide caoh  
188 H2CSe Selenoformaldehyde h2cse  
189 H2Se2 hydrogen diselenide h2se2  
190 CH3SeH Methane selenol ch3seh  
191 H2ONH3 Water Ammonia Dimer h2onh3  
192 KF Potassium Fluoride kf  
193 KCl Potassium Chloride kcl  
194 CuF Copper monofluoride cuf  
195 LiBr Lithium Bromide libr  
196 LiBr- lithium bromide anion libr-  
197 LiBr+ lithium bromide cation libr+  
198 CuCl Copper monochloride cucl  
199 NaBr Sodium Bromide nabr  
200 NaBr- sodium bromide anion nabr-  
201 NaBr+ sodium bromide cation nabr+  
202 KBr Potassium Bromide kbr  
203 LiI Lithium Iodide lii  
204 NaI Sodium Iodide nai  
205 KI Potassium Iodide ki  
206 CaF Calcium monofluoride caf  
207 CaCl calcium monochloride cacl  
208 TiCl Titanium Monochloride ticl  
209 ZnF Zinc monofluoride znf  
210 ZnF- Zinc monofluoride anion znf-  
211 ZnF+ Zinc monofluoride cation znf+  
212 ZnCl Zinc monochloride zncl  
213 CaBr Calcium monobromide cabr  
214 ScF Scandium monofluoride scf  
215 BBr Boron monobromide bbr  
216 GaF Gallium monofluoride gaf  
217 GaF+ Gallium monofluoride cation gaf+  
218 AlBr Aluminum monobromide albr  
219 GaCl Gallium monochloride gacl  
220 GaCl+ Gallium monochloride cation gacl+  
221 AlI Aluminum monoiodide ali  
222 GaBr Gallium monobromide gabr  
223 CBr Carbon monobromide cbr  
224 GeF Germanium monofluoride gef  
225 GeF+ Germanium monofluoride cation gef+  
226 GeCl Germanium monochloride gecl  
227 GeCl+ Germanium monochloride cation gecl+  
228 SiBr Silicon monobromide sibr  
229 SiBr+ Silicon monobromide cation sibr+  
230 AsF Arsenic monofluoride asf  
231 NBr nitrogen monobromide nbr  
232 AsCl Arsenic monochloride ascl  
233 PBr Phosphorus monobromide pbr  
234 SbF Antimony monofluoride sbf  
235 SbCl Antimony monochloride sbcl  
236 BrO Bromine monoxide bro  
237 BrO- Bromine monoxide anion bro-  
238 BrO+ Bromine monoxide cation bro+  
239 SeF Selenium monofluoride sef  
240 SBr Sulfur monobromide radical sbr  
241 SBr+ Sulfur monobromide cation sbr+  
242 SeCl Selenium monochloride secl  
243 IO Iodine monoxide io  
244 SeBr Selenium monobromide sebr  
245 BrCl Bromine monochloride brcl  
246 BrF Bromine monofluoride brf  
247 BrF- bromine fluoride anion brf-  
248 BrF+ bromine fluoride cation brf+  
249 BrCl- bromine chloride anion brcl-  
250 BrCl+ bromine chloride cation brcl+  
251 IF Iodine monofluoride if  
252 Br2 Bromine diatomic br2  
253 Br2- bromine diatomic anion br2-  
254 Br2+ bromine diatomic cation br2+  
255 ICl Iodine monochloride icl  
256 IBr Iodine monobromide ibr  
257 I2 Iodine diatomic i2  
258 I2+ Iodine diatomic cation i2+  
259 HSiBr monobromosilylene hsibr  
260 CHBr bromomethylene chbr  
261 HOBr Hypobromous acid hobr  
262 HOBr+ Hypobromous acid cation hobr+  
263 HOI Hypoiodous acid hoi  
264 FHF Hydrogen difluoride fhf  
265 CH2Br bromomethyl radical ch2br  
266 H2F2 Hydrogen fluoride dimer h2f2  
267 CH3Br methyl bromide ch3br  
268 GeH3F monofluorogermane geh3f  
269 GeH3Cl monochlorogermane geh3cl  
270 SiH3Br bromosilane sih3br  
271 CH3I methyl iodide ch3i  
272 SiH3I Silyl Iodide sih3i  
273 LiNe+ Lithium Neon cation line+  
274 Ne2 Neon diatomic ne2  
275 Ne2+ Neon diatomic cation ne2+  
276 Ar2 Argon diatomic ar2  
277 Ar2+ Argon diatomic cation ar2+  
278 Zn(CH3)2 dimethyl zinc dmz  
279 KCN Potassium cyanide kcn  
280 CuCN Copper cyanide cucn  
281 ZnCN Zinc monocyanide zncn  
282 ZnNC Zinc isocyanide znnc  
283 HCNN diazomethyl radical hcnn  
284 NH2BHNH2 diaminoborane nh2bhnh2  
285 NH2CH2NH3+ diaminoethane, protonated pdam  
286 TiO2 Titanium dioxide tio2  
287 GeO2 Germanium dioxide geo2  
288 OCSe Carbonyl selenide ocse  
289 SCSe Carbon sulfide selenide scse  
290 GeS2 Germanium disulfide ges2  
291 CSe2 Carbon diselenide cse2  
292 SCTe Carbon sulfide Telluride scte  
293 AsO2 Aresenic dioxide aso2  
294 SeO2 Selenium dioxide seo2  
295 SeO2+ Selenium dioxide cation seo2+  
296 TeO2 Tellurium Dioxide teo2  
297 CS2H+ Carbon disulfide, protonated cs2h+  
298 HNNO nitrosoazane hnno  
299 CH3CO- Acetyl anion ch3co-  
300 NH3CHO+ Formamide, N-Protonated nh3cho+  
301 H2OH2CO water formaldehyde dimer h2oh2co  
302 CH3SeCH3 dimethylselenide dmse  
303 CH3OHH2O methanol water dimer ch3ohh2o  
304 H2OCH3OH water methanol dimer h2och3oh  
305 CuF2 Copper difluoride cuf2  
306 ZnF2 Zinc difluoride znf2  
307 BrCN Cyanogen bromide brcn  
308 ICN Cyanogen iodide icn  
309 CaCl2 Calcium Chloride cacl2  
310 ZnCl2 Zinc dichloride zncl2  
311 BeBr2 Beryllium bromide bebr2  
312 CaBr2 Calcium dibromide cabr2  
313 CaF2 Calcium difluoride caf2  
314 BrNO Nitrosyl bromide brno  
315 INO Nitrosyl iodide ino  
316 GeF2 Germanium difluoride gef2  
317 GeCl2 Germanium dichloride gecl2  
318 CBr2 dibromomethylene cbr2  
319 FOO Dioxygen monofluoride radical foo  
320 BrOO Bromine dioxide broo  
321 OBrO Bromine dioxide radical obro  
322 SeF2 Selenium difluoride sef2  
323 BrOCl Bromine hypochlorite brocl  
324 SeCl2 Selenium Dichloride secl2  
325 SBr2 Sulfur dibromide sbr2  
326 SeBr2 Selenium dibromide sebr2  
327 BrOBr Bromine oxide brobr  
328 Br3- tribromide anion br3-  
329 I3- triiodide i3-  
330 HCCBr bromoacetylene hccbr  
331 COHBr Formyl bromide cohbr  
332 CHBr2 dibromomethyl radical chbr2  
333 CH2BrF Methane, bromofluoro- ch2fbr  
334 CH2BrCl Methane, bromochloro- ch2clbr  
335 CH2FI fluoroiodomethane ch2fi  
336 CH2Br2 dibromomethane ch2br2  
337 CH2ClI chloroiodomethane ch2cli  
338 CH2BrI bromoiodomethane ch2bri  
339 CH2I2 Diiodomethane ch2i2  
340 CH3MgBr Methyl Magnesium Bromide ch3mgbr  
341 CH2CHF+ fluoroethene cation ch2chf+  
342 C2H3Br vinyl bromide c2h3br  
343 C2H3I Vinyl iodide c2h3i  
344 CH3SiFH2 fluoromethylsilane ch3sifh2  
345 C2H5Br Ethyl bromide etbr  
346 C2H5I Ethyl iodide c2h5i  
347 KrF2 Krypton difluoride krf2  
348 XeF2 Xenon difluoride xef2  
349 B(CH3)3 trimethylborane bme3  
350 SiH(CH3)3 trimethylsilane trimsi  
351 As4 Arsenic tetramer as4  
352 C3H7N Azetidine azet  
353 As(CH3)3 trimethyl arsine tmas  
354 Li2O2 dilithium dioxide li2o2  
355 K2O2 dipotassium dioxide k2o2  
356 CO3 Carbon trioxide co3  
357 SeO3 selenium trioxide seo3  
358 TeO3 Tellurium trioxide teo3  
359 C2H2CO cyclopropenone c2h2co  
360 HCCCHO 2-propynal hcccho  
361 C2H2O2+ Ethanedial cation c2h2o2+  
362 H2CS3 thiocarbonic acid h2cs3  
363 C3H4O 2-Propyn-1-ol c107197  
364 C3H4O Methylketene c6004440  
365 NH2CONH2+ Urea cation urea+  
366 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
367 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
368 HCOOHH2O Formic acid water dimer hcoohh2o  
369 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
370 CH3COHCH3+ acetone, protonated acetoneh+  
371 H2OCH3OCH3 water dimethylether dimer h2och3och3  
372 Na2F2 Sodium Fluoride Dimer na2f2  
373 BrONO Bromine nitrite brono  
374 COBr2 Carbonic dibromide cobr2  
375 ScF3 Scandium trifluoride ScF3  
376 GaF3 Gallium trifluoride gaf3  
377 GaCl3 Gallium trichloride gacl3  
378 BBr3 Boron tribromide bbr3  
379 AlBr3 Aluminum Bromide albr3  
380 ClO3 Chlorine trioxide clo3  
381 BrO3- Bromate anion bro3-  
382 CBr3 tribromomethyl radical cbr3  
383 SeOCl2 selenium oxychloride seocl2  
384 AsF3 Arsenic trifluoride asf3  
385 SbF3 Antimony Trifluoride sbf3  
386 AsCl3 Arsenous trichloride ascl3  
387 SbCl3 Antimony Trichloride sbcl3  
388 NBr3 Nitrogen Tribromide nbr3  
389 PBr3 Phosphorus tribromide pbr3  
390 AsBr3 Arsenic tribromide asbr3  
391 NI3 Nitrogen triiodide ni3  
392 PI3 Phosphorus triiodide pi3  
393 BrF3 Bromine trifluoride brf3  
394 IF3 iodone trifluoride if3  
395 CHBrF2 Methane, bromodifluoro- chbrf2  
396 CHFClBr fluorochlorobromomethane chfclbr  
397 CHBrCl2 Methane, bromodichloro- chbrcl2  
398 CHF2I difluoroiodomethane chf2i  
399 CHBr2F dibromofluoromethane chbr2f  
400 CHFClI fluorochloroiodomethane chfcli  
401 CHCl2I dichloroiodomethane chcl2i  
402 CHClBr2 Methane, dibromochloro- chclbr2  
403 CHBr3 bromoform chbr3  
404 CHI3 Iodoform chi3  
405 AsF3H+ Arsenic trifluoride, protonated asf3h+  
406 C2H2Br2 1,1-dibromoethene c2h2br2  
407 CHBrCHBr Ethene, 1,2-dibromo-, (E)- chbrchbre  
408 CHBrCHBr Ethene, 1,2-dibromo-, (Z)- chbrchbrz  
409 CH2FCHO Fluoroacetaldehyde ch2fcho  
410 CH2BrCH2Cl 1-bromo-2-chloroethane ch2brch2cl  
411 CH2BrCH2Br Ethane, 1,2-dibromo- ch2brch2br  
412 CH2CFCH3 2-fluoropropene 2fpro  
413 CH3CH2CH2Br n-propyl bromide prbr  
414 CH3CHBrCH3 i-propyl bromide iprbr  
415 C3H9O+ trimethyl oxonium cation c3h9o+  
416 C5H7 1,3-pentadienyl radical pdyl  
417 CH3CCCH2CH3 2-Pentyne 2pentyne  
418 C2H3N3 1H-1,2,4-Triazole c288880  
419 C4H5N 2H-pyrrole pyrrole2  
420 C4H5N 3H-pyrrole pyrrole3  
421 CH2CHCH2CN Allylcyanide ch2chch2cn  
422 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
423 CaCO3 Calcium Carbonate caco3  
424 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
425 H2SeO4 Selenic acid h2seo4  
426 CH3C(O)OO acetyl peroxy radical ch3coo2  
427 C4H4O+ Furan cation furan+  
428 C4H4Se selenophene c4h4se  
429 C4H8O Furan, tetrahydro- thf  
430 C4H10O+ 1-Butanol cation butanol1+  
431 BrONO2 Bromine nitrate brono2  
432 TiCl4 Titanium tetrachloride ticl4  
433 TiF4 Titanium tetrafluoride tif4  
434 CF3Br Bromotrifluoromethane cf3br  
435 GeF4 Germanium tetrafluoride gef4  
436 CCl4+ Carbon tetrachloride cation ccl4+  
437 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
438 CBrCl2F bromodichlorofluoromethane cbrcl2f  
439 CF3I trifluoroiodomethane cf3i  
440 CBrCl3 Methane, bromotrichloro- cbrcl3  
441 CBr2F2 Methane, dibromodifluoro- cbr2f2  
442 GeCl4 Germanium Tetrachloride gecl4  
443 CBr2ClF dibromochlorofluoromethane cbr2clf  
444 CBr2Cl2 dibromodichloromethane cbr2cl2  
445 CCl3I trichloroiodomethane ccl3i  
446 CFBr3 fluorotribromomethane cfbr3  
447 CFClBrI fluorochlorobromoiodomethane cfclbri  
448 CBr3Cl tribromochloromethane cbr3cl  
449 CF2I2 difluorodiiodomethane cf2i2  
450 CBr4 Carbon tetrabromide cbr4  
451 CCl2I2 dichlorodiiodomethane ccl2i2  
452 SiBr4 Silicon tetrabromide sibr4  
453 CBr3I tribromoiododmethane cbr3i  
454 GeBr4 Germanium tetrabromide gebr4  
455 CI4 tetraiodomethane ci4  
456 SiI4 silicon tetraiodide sii4  
457 SeF4 Selenium tetrafluoride sef4  
458 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
459 CHClCCHCl 1,3-dichloroallene chclcchcl  
460 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
461 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
462 NH3BCl3 Amminetrichloroboron nh3bcl3  
463 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
464 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
465 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
466 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
467 C4H9F 1-fluorobutane butaf1  
468 CH3CHFCH2CH3 2-fluorobutane butaf2  
469 XeF4 Xenon tetrafluoride xef4  
470 C6H6 3,4-Dimethylenecyclobutene cb34m  
471 C6H6+ Benzene cation c6h6+  
472 C6H8 1,3-Cyclohexadiene cyhexadiene13  
473 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
474 C6H12 2,3-dimethyl-but-2-ene tmeet  
475 C6H12 3-methylenepentane c760214  
476 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
477 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
478 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
479 C5H5N E-2,4-pentadienenitrile bdcn  
480 Li2CO3 Lithium Carbonate li2co3  
481 C4H4O2 2(5H)-Furanone furanone  
482 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
483 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
484 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
485 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
486 HCONH2CN2H4 formamide aminomethanimine dimer d13  
487 CH3CH(NH2)COOH Alanine alanine  
488 NH2CH2CH2COOH β–alanine betaalanine  
489 C5H12O 3-Pentanol pentan3ol  
490 C5H12S 2-Butanethiol, 2-methyl- c1679090  
491 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
492 C2F4+ Tetrafluoroethylene cation c2f4+  
493 C2FCl3 fluorotrichloroethene c2fcl3  
494 C2Br4 tetrabromoethene c2br4  
495 AsF5 Arsenic pentafluoride asf5  
496 SbCl5 Antimony pentachloride sbcl5  
497 BrF5 bromine pentafluoride brf5  
498 IF5 pentafluoroiodine if5  
499 CH2BrCBr3 1,1,1,2-tetrabromo ethane c2h2br4  
500 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
501 C6H5CH3 toluene toluene  
502 C7H8 cycloheptatriene cht  
503 C7H8 Quadricyclane qucy  
504 C6H7N 2-Methylpyridine mp  
505 C6H13N 2-Methylpiperidine pip2m  
506 C6H5O phenoxy radical phenoxy  
507 C5H5NO 2(1H)-Pyridinone c72762006  
508 C5H5NO 2(3H)-Pyridinone c9000048  
509 C5H5NO 2(5H)-Pyridinone c9000037  
510 C5H5NO 2-Pyridinol c109104  
511 C5H5NO 3(2H)-Pyridinone c9000004  
512 C5H5NO 3(4H)-Pyridinone c9000026  
513 C5H5NO 3(6H)-Pyridinone c9000015  
514 C5H5NO 3-Pyridinol c109002  
515 C5H5NO 4(1H)-Pryidinone c9000060  
516 C5H5NO 4(3H)-Pryidinone c9000059  
517 C5H5NO 4-Pyridinol c626642  
518 C6H6O 2,4-Cyclohexadienone c24599573  
519 C6H5SH Benzenethiol phsh  
520 C4H8O2S Sulfolane sulfolane  
521 CH(C2H3)3 trivinyl methane tvm  
522 C6H12O hexanal c6h12o  
523 CF3COCl trifluoroacetyl chloride cf3cocl  
524 SeF6 Selenium hexafluoride sef6  
525 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
526 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
527 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
528 CCl3CHCl2 pentachloroethane ccl3chcl2  
529 C6H5Br bromobenzene bzbr  
530 CH3C6H4CH3 meta-xylene mxylene  
531 CH3C6H4CH3 paraxylene pxylene  
532 C4O4-- squarate dianion c4o4--  
533 C4H4N2O2 Uracil uracil  
534 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
535 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
536 IF7 Iodine heptafluoride if7  
537 C6H4F2 metadifluorobenzene mdfb  
538 C6N4- tetracyanoethylene anion tcne-  
539 Fe(CO)5 Iron pentacarbonyl ipc  
540 Fe(C5H5)2 ferrocene fecp2  
541 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
542 C12H8 Acenaphthylene acenaph  
543 C14H10 Phenanthrene phenanthrene  
544 C18H12 Tetracene tetracene