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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 CCSD(T)=FULL /cc-pVDZ

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count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 H+ Hydrogen atom cation  Kh
4 H2 Hydrogen diatomic 1ΣgD∞h
5 H2- hydrogen diatomic anion 2Σu+D∞h
6 H2+ Hydrogen cation 2Σg+D∞h
7 He Helium atom 1SKh
8 He Helium atom   
9 He- Helium atom anion 2SKh
10 He+ Helium atom cation 2SKh
11 HeH+ Helium hydride cation 1ΣC∞v
12 He2+ helium diatomic cation 2ΣuD∞h
13 Li Lithium atom 2SKh
14 Li- Lithium atom anion 1SKh
15 Li+ Lithium atom cation 1SKh
16 Na Sodium atom 2SKh
17 Na- Sodium atom anion 1SKh
18 Na+ Sodium atom cation 1SKh
19 LiH Lithium Hydride 1ΣC∞v
20 LiH- lithium hydride anion 2ΣC∞v
21 LiH+ lithium hydride cation 2ΣC∞v
22 NaH sodium hydride 1ΣC∞v
23 NaH+ sodium hydride cation 2ΣC∞v
24 Be Beryllium atom 1SKh
25 Be- Beryllium atom anion 2PKh
26 Be+ Beryllium atom cation 2SKh
27 Mg Magnesium atom 1SKh
28 Mg- Magnesium atom anion 2PKh
29 Mg+ Magnesium atom cation 2SKh
30 BeH beryllium monohydride 2ΣC∞v
31 MgH magnesium monohydride 2ΣC∞v
32 CaH Calcium monohydride 2ΣC∞v
33 CaH+ Calcium monohydride cation 2ΣC∞v
34 TiH Titanium monohydride 4ΦC∞v
35 ZnH+ Zinc, protonated   
36 BeH2 beryllium dihydride 1ΣgD∞h
37 BeH2+ Beryllium dihydride cation 2ΣC∞v
38 BeH2+ Beryllium dihydride cation 2ΣuD∞h
39 BeH2+ Beryllium dihydride cation   
40 MgH2 magnesium dihydride 1ΣgD∞h
41 B Boron atom 2PKh
42 B Boron atom 4PKh
43 B- Boron atom anion 3PKh
44 B+ Boron atom cation 1SKh
45 Al Aluminum atom 2PKh
46 Al- Aluminum atom anion 3PKh
47 Al+ Aluminum atom cation 1SKh
48 Sc Scandium atom 2DKh
49 Sc+ Scandium cation 3DKh
50 Ga Gallium atom 2P 
51 Ga- Gallium atom anion 3POh
52 Ga+ Gallium atom cation 1S 
53 BH Boron monohydride 1ΣC∞v
54 BH Boron monohydride 3ΠC∞v
55 BH- boron monohydride anion 4ΣC∞v
56 ScH Scandium monohydride 1ΣC∞v
57 ScH+ Scandium monohydride cation 2ΣC∞v
58 GaH Gallium monohydride 1ΣC∞v
59 GaH+ Gallium monohydride cation 2ΣC∞v
60 BH2- boron dihydride anion 3B1C2v
61 BH2- boron dihydride anion 1A1C2v
62 BH2+ Boron dihydride cation 1ΣgD∞h
63 BH3 boron trihydride 1A1'D3h
64 BH3+ boron trihydride cation 2B2C2v
65 BH3+ boron trihydride cation  C2v
66 AlH3 aluminum trihydride 1A1'D3h
67 AlH3- aluminum trihydride anion  C3v
68 AlH3+ aluminum trihydride cation 2A1C2v
69 ScH3 Scandium trihydride 1A1'D3h
70 ScH3 Scandium trihydride 1A1C3v
71 GaH3 Gallium trihydride 1A1'D3h
72 BH4 borohydride 2B2C2v
73 BH4- borohydride 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 Ge Germanium atom 3PKh
84 Ge- Germanium anion 4SKh
85 Ge+ Germanium cation 2PKh
86 CH Methylidyne 2Π1/2C∞v
87 SiH Silylidyne 2ΠC∞v
88 SiH- silicon monohydride anion 3ΣC∞v
89 SiH+ silicon monohydride cation 1ΣC∞v
90 GeH germylidene 2ΠC∞v
91 GeH+ Germaniun monohyrdide cation 1ΣC∞v
92 CH2 Methylene 3B1C2v
93 CH2 Methylene 3ΣGD∞h
94 CH2 Methylene 1A1C2v
95 CH2- methylene anion 2B1C2v
96 CH2+ methylene cation 2A1C2v
97 CH2+ methylene cation 2ΠD∞h
98 SiH2 silicon dihydride 1A1C2v
99 SiH2 silicon dihydride 3B1C2v
100 GeH2 germylene 1A1C2v
101 GeH2- germylene anion 2B1C2v
102 CH3 Methyl radical 2A1D3h
103 CH3- methyl anion 1A1C3v
104 CH3+ methyl cation 1A1'D3h
105 SiH3 Silyl radical 2A1C3v
106 SiH3+ Silyl cation 1A1'D3h
107 GeH3 Germyl radical 2A1C3v
108 GeH3+ germyl cation 1A1'D3h
109 CD4 methane-d4 1A1Td
110 CH2D2 methane-d2 1A1C2v
111 CH3D methane-d 1A1C3v
112 CH4 Methane 1A1Td
113 CH4- Methane anion 2A1Td
114 CH4- Methane anion 2A1C3v
115 CH4+ Methane cation 2B1C2v
116 CH4+ Methane cation 2T2Td
117 CH4+ Methane cation 2B2D2d
118 CHD3 methane-d3 1A1C3v
119 SiH2D2 silane-d2   
120 SiH4 Silane 1A1Td
121 GeH4 Germane 1A1Td
122 SiH5+ Silane, protonated   
123 N Nitrogen atom 4SKh
124 N- Nitrogen atom anion 3SKh
125 N+ Nitrogen atom cation 3PKh
126 P Phosphorus atom 4SKh
127 P- Phosphorus atom anion 3PKh
128 P+ Phosphorus atom cation 3PKh
129 V Vanadium atom 4FKh
130 V+ Vanadium atom cation 5DKh
131 As Arsenic atomic 4SKh
132 As- Arsenic anion 3PKh
133 As+ Arsenic cation 3PKh
134 PH phosphorus monohydride 3Σ-C∞v
135 AsH Arsenic monohydride 3ΣC∞v
136 AsH Arsenic monohydride 1ΣC∞v
137 AsH+ Arsenic monohydride cation 2ΠC∞v
138 NH2 Amino radical 2B1C2v
139 NH2+ Amino cation 3B1C2v
140 NH2+ Amino cation 1A1C2v
141 AsH2 Arsenic dihydride 2A1C2v
142 AsH2+ Arsenic dihydride cation 1A1C2v
143 NH3 Ammonia 1A1C3v
144 NH3- Ammonia anion 2A1C3v
145 NH3+ ammonia cation 2A2"D3h
146 PH3 Phosphine 1A1C3v
147 PH3+ Phosphine cation 2A1C3v
148 AsH3 Arsine 1A1C3v
149 AsH3+ Arsine cation 2A1C3v
150 AsH4+ Arsonium   
151 NH4 Ammonium radical   
152 NH4+ ammonium cation 1A1Td
153 PH4 Phosphoranyl radical   
154 PH4+ phosphonium cation   
155 O Oxygen atom 3SKh
156 O- Oxygen atom anion 2PKh
157 O+ Oxygen atom cation 4SKh
158 S Sulfur atom 3PKh
159 S Sulfur atom   
160 S- Sulfur atom anion 2PKh
161 S+ Sulfur atom cation 4SKh
162 Se Selenium atom 3PKh
163 Se- Selenium atom anion 2PKh
164 Se+ Selenium atom cation 4SKh
165 OH Hydroxyl radical 2ΠC∞v
166 OH- hydroxide anion 1ΣC∞v
167 OH+ hydoxyl cation 3ΣC∞v
168 HS Mercapto radical 2ΠC∞v
169 HS- mercapto anion 1ΣC∞v
170 HS+ sulfur monohydride cation 3ΣC∞v
171 CrH Chromium hydride 6ΣC∞v
172 CrH+ Chromium hydride cation 5ΣC∞v
173 HSe Selenium monohydride 2ΠC∞v
174 HSe- selenium monohydride anion 1ΣC∞v
175 HSe+ selenium monohydride cation 3ΣC∞v
176 H2O Water 1A1C2v
177 H2O- water anion 2A1C2v
178 H2O- water anion 2A'Cs
179 H2O+ water cation 2B1C2v
180 HDO Water-d1 1A1C2v
181 H2S Hydrogen sulfide 1A1C2v
182 H2S- Hydrogen sulfide anion 2A'Cs
183 H2S+ Hydrogen sulfide cation 2B1C2v
184 H2Se Hydrogen selenide 1A1C2v
185 H2Se+ Hydrogen selenide cation 2B1C2v
186 H3O+ hydronium cation 1A1C3v
187 H3S+ Sulfonium cation 1A1C3v
188 H3Se+ Hydrogen Selenide, protonated 1A1C3v
189 F Fluorine atom 2PKh
190 F- Fluorine atom anion 1SKh
191 F+ Fluorine atom cation 3SKh
192 F+ Fluorine atom cation 1DKh
193 Cl Chlorine atom 2PKh
194 Cl- Chlorine atom anion 1SKh
195 Cl+ Chlorine atom cation 3PKh
196 Cl+ Chlorine atom cation 1DKh
197 Br Bromine atom 2PKh
198 Br- Bromine atom anion 1SKh
199 Br+ Bromine atom cation 3PKh
200 DF Hydrofluoric acid-d 1ΣC∞v
201 HF Hydrogen fluoride 1ΣC∞v
202 HF- hydrogen fluoride anion 2ΣC∞v
203 HF+ hydrogen fluoride cation 2ΠC∞v
204 HCl Hydrogen chloride 1ΣC∞v
205 HCl- hydrogen chloride anion 2ΣC∞v
206 HCl+ hydrogen chloride cation 2ΠC∞v
207 HBr hydrogen bromide 1ΣC∞v
208 HBr- hydrogen bromide anion 2ΣC∞v
209 HBr+ hydrogen bromide cation 2ΠC∞v
210 H2Cl+ dihydrogen monochloride cation 1A1C2v
211 H2Br+ protonated hydrogen bromide 2A1C2v
212 Ne Neon atom 1SKh
213 Ne Neon atom   
214 Ne- Neon atom anion 2SKh
215 Ne+ Neon atom cation 2PKh
216 Ar Argon atom 1SKh
217 Ar- Argon atom anion 2SKh
218 Ar+ Argon atom cation 2PKh
219 Kr Krypton atom 1SKh
220 Kr+ Krypton cation 2PKh
221 HeLi+ Helium Lithium cation   
222 NeH neon hydrogen 2ΣC∞v
223 ArH+ Argon hydride cation 1ΣC∞v
224 KrH+ Protonated Krypton 1ΣC∞v
225 H2Ar H2 Ar dimer 1ΣC∞v
226 Li2 Lithium diatomic 1ΣgD∞v
227 NaLi lithium sodium 1ΣC∞v
228 Na2 Sodium diatomic 1ΣgD∞h
229 Na2- sodium diatomic anion 2ΣuD∞h
230 Na2+ sodium diatomic cation 2ΣgD∞h
231 LiBe Lithium Beryllium 2ΣC∞v
232 LiMg Lithium magnesium 2ΣC∞v
233 NaBe Sodium Beryllium 2ΣC∞v
234 NaMg Sodium Magnesium 2ΣC∞v
235 Be2 Beryllium diatomic 1ΣgD∞h
236 Be2 Beryllium diatomic 3ΠgD∞h
237 BeMg Beryllium Magnesium 1ΣC∞v
238 Mg2 Magnesium diatomic 1ΣgD∞h
239 Ca2 Calcium diatomic 1ΣGD∞h
240 LiB Lithium boride 3ΠC∞v
241 LiAl Lithium Aluminum   
242 NaAl Sodium aluminum 1ΣC∞v
243 BeB Beryllium monoboride 2ΠC∞v
244 B2 Boron diatomic 3ΣgD∞h
245 B2 Boron diatomic 1ΣgD∞h
246 B2 Boron diatomic 5ΣuD∞h
247 B2+ Boron diatomic cation 2ΠD∞h
248 BAl Boron Aluminum 3ΣC∞v
249 Al2 Aluminum diatomic 3ΣgD∞h
250 BGa Boron Gallium 3ΣC∞v
251 AlGa Aluminum Gallium 3ΣC∞v
252 AlGa Aluminum Gallium 1ΣC∞v
253 Ga2 Gallium diatomic 3Piu 
254 HBBH Diborane(2) 3ΣGD∞h
255 LiBH4 Lithium borohydride 1A1C3v
256 B2H4 Diborane(4) D2d 1A1D2d
257 HBHHBH Diborane(4) C2V 1A1C2v
258 B2H6 Diborane 1AgD2h
259 B2H6+ Diborane cation   
260 Al2H6 dialane 1AGD2h
261 Ga2H6 digallane 1AGD2h
262 LiC Lithium Carbide 4ΣC∞v
263 BeC Beryllium Carbide 3Σ-C∞v
264 BeC Beryllium Carbide   
265 CaC Calcium monocarbide   
266 BC boron monocarbide 4Σ-C∞v
267 AlC Aluminum carbide 4ΣC∞v
268 BSi Boron silicide 4ΣC∞v
269 BSi Boron silicide 2ΣC∞v
270 C2 Carbon diatomic 1Σg+D∞h
271 C2 Carbon diatomic 3Σg- 
272 C2+ carbon diatomic cation 4ΣgD∞h
273 SiC silicon monocarbide 3ΣC∞v
274 SiC silicon monocarbide 1ΣC∞v
275 GeC Germanium monocarbide 1ΣC∞v
276 GeC Germanium monocarbide   
277 SiGe Silicon Germanium   
278 Ge2 Germanium diatomic 3ΣgD∞h
279 Ge2 Germanium diatomic 1ΣGD∞h
280 C2H Ethynyl radical 2ΣC∞v
281 C2H- Ethynyl anion 1ΣC∞v
282 C2H2 Acetylene 1ΣgD∞h
283 C2H2+ acetylene cation 2ΠuD∞h
284 C2H2+ acetylene cation   
285 CCH2 vinylidene 1A1C2v
286 CCH2 vinylidene 3B2C2v
287 H2CC- vinylidene anion   
288 HCCH- acetylene anion   
289 HCCH- acetylene anion   
290 Si2H2 disilyne   
291 Si2H2 disilyne   
292 Si2H2 disilyne   
293 Si2H2 disilyne   
294 CH3Li methyl lithium 1A1C3v
295 CH2BH methyleneborane 1A1C2v
296 C2H3 vinyl 2A'Cs
297 C2H3- vinyl anion 1A'Cs
298 C2H3+ vinyl cation 1A1C2V bridging H
299 C2H3+ vinyl cation 1A1C2V HCCH2
300 C2H4 Ethylene 1AgD2h
301 C2H4- Ethylene anion 2AgC2h
302 C2H4+ Ethylene cation 2B3D2
303 Si2H4 Disilene   
304 Si2H4 Disilene   
305 Si2H4 Disilene   
306 CH3BH2 methylborane 1A'Cs
307 C2H5 Ethyl radical 2A'Cs
308 C2H5- Ethyl anion 1A'Cs
309 C2H6 Ethane 1A1gD3d
310 C2H6 Ethane 1A1'D3h
311 C2H6+ ethane cation 2BgC2h
312 Si2H6 disilane 1EuD3d
313 GeH3CH3 methyl germane 1A1C3v
314 C2H7+ Ethane, protonated 1AC2
315 LiN Lithium Nitride 3ΣC∞v
316 LiN+ Lithium Nitride cation 4ΣC∞v
317 LiP Lithium monophosphide   
318 LiP Lithium monophosphide   
319 BeN Beryllium mononitride 4ΣC∞v
320 BeN Beryllium mononitride 2ΠC∞v
321 BeN+ Beryllium mononitride cation 3ΣC∞v
322 BeN+ Beryllium mononitride cation 1ΣC∞v
323 MgN Magnesium Nitride   
324 MgN Magnesium Nitride   
325 BN- boron nitride anion 2ΣC∞v
326 BP Boron monophosphide 3ΠC∞v
327 BP Boron monophosphide 1ΣC∞v
328 AlP Aluminum monophosphide 3ΣC∞v
329 AlP Aluminum monophosphide 3ΠC∞v
330 AlP Aluminum monophosphide 1ΣC∞v
331 GaN Gallium mononitride 3ΠC∞v
332 GaN Gallium mononitride 1ΣC∞v
333 GaP Gallium monophosphide 3ΣC∞v
334 GaP Gallium monophosphide 1ΣC∞v
335 GaAs Gallium arsenide 3Π 
336 GaAs Gallium arsenide 1Σ 
337 BN boron nitride 3ΠC∞v
338 BN boron nitride 1ΣC∞v
339 AlN Aluminum nitride 3ΠiC∞v
340 CN Cyano radical 2ΣC∞v
341 CN- cyanide anion 1ΣC∞v
342 SiP Silicon monophosphide 2ΠC∞v
343 N2 Nitrogen diatomic 1ΣgD∞h
344 N2 Nitrogen diatomic   
345 N2- nitrogen diatomic anion 2ΠgD∞h
346 N2+ diatomic nitrogen cation 2ΣgD∞h
347 PN Phosphorus mononitride 1ΣC∞v
348 P2 Phosphorus diatomic 1ΣgD∞h
349 AsN Arsenic mononitride 1ΣC∞v
350 AsP Arsenic monophosphide 1ΣC∞v
351 As2 Arsenic diatomic 1ΣgD∞h
352 HCN Hydrogen cyanide 1ΣC∞v
353 HCN+ hydrogen cyanide cation 2ΠC∞v
354 HNC+ hydrogen isocyanide cation   
355 HCP+ Phosphaethyne cation   
356 NNH+ Dinitrogen monohydride cation 1ΣC∞v
357 LiNH2 lithium amide   
358 HBNH Boranimine 1ΣC∞v
359 CNH2 Aminomethylidyne radical 2B2C2v
360 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
361 H2CN Dihydrogen cyanide radical 2B2C2v
362 HCNH methyleneazane 2A'CS cis
363 HCNH methyleneazane 2A'CS trans
364 HCNH+ N-protonated HCN 1ΣC∞v
365 H2NN Isodiazene   
366 N2H2 (E)-diazene 1AgC2h
367 N2H2 (Z)-Diazene 1A1C2v
368 N2H2+ trans-diazene cation 2AGC2h
369 CH2NH Methanimine 1A'Cs
370 CH2NH+ Methanimine cation   
371 CHNH2 aminomethylene   
372 CHNH2+ Aminocarbene cation   
373 CH2PH Phosphaethene 1A'Cs
374 BH2NH2 Boranamine   
375 CH2NH2+ methyleneamine cation 1A1C2v
376 N2H4 Hydrazine 1AC2
377 N2H4+ hydrazine cation 2AGC2h
378 CH3NH2 methyl amine 1A'Cs
379 CH3NH2+ methyl amine cation 2A'Cs
380 SiH3NH2 Silane, amino   
381 N2H5+ protonated hydrazine 1A'Cs
382 BH3PH3 borane phosphine   
383 BH3NH3 borane ammonia 1A1C3v
384 CH3NH3 methyl ammonium radical 2A1C3v
385 CH3PH3+ methyl phosphine, protonated 1A1C3v
386 NH3NH3 Ammonia Dimer 1AgC2h
387 NH3NH3 Ammonia Dimer 1A'Cs
388 N2H7+ ammonia ammonium dimer   
389 LiO lithium oxide 2ΣC∞v
390 LiS Lithium monosulfide 2ΠC∞v
391 LiS+ Lithium sulfide cation 3ΣC∞v
392 NaO sodium monoxide 2ΣC∞v
393 NaS Sodium sulfide 2ΠC∞v
394 LiSe Lithium monoselenide   
395 BeO beryllium oxide 1ΣC∞v
396 BeO+ Beryllium monoxide cation 2ΠC∞v
397 MgO magnesium oxide 1Σ+C∞v
398 CaO Calcium monoxide 1ΣC∞v
399 CaS Calcium sulfide 1ΣC∞v
400 ZnS Zinc sulfide 1Σ+C∞v
401 BO boron monoxide 2ΣC∞v
402 ScO Scandium monoxide 2ΣC∞v
403 GaO Gallium monoxide 2ΣC∞v
404 GaS Gallium monosulfide   
405 CO Carbon monoxide 1ΣC∞v
406 CO Carbon monoxide 3ΠC∞v
407 CO- carbon monoxide anion 2ΠC∞v
408 CO+ carbon monoxide cation 2ΣC∞v
409 SiO Silicon monoxide 1ΣC∞v
410 SiS silicon monosulfide 1ΣC∞v
411 TiO Titanium monoxide 3ΔC∞v
412 CSe Carbon monoselenide 1ΣC∞v
413 GeO Germanium monoxide 1ΣC∞v
414 GeO+ Germanium monoxide cation 2ΣC∞v
415 GeS Germanium monosulfide 1ΣC∞v
416 SiSe Silicon Monoselenide   
417 SiSe+ Silicon Monoselenide cation   
418 GeSe Germanium monoselenide   
419 NO Nitric oxide 2ΠC∞v
420 NO- nitric oxide anion 3ΣC∞v
421 NO+ nitric oxide cation 1ΣC∞v
422 NS Mononitrogen monosulfide 2ΠC∞v
423 NS- nitrogen sulfide anion 3ΣC∞v
424 PO Phosphorus monoxide 2ΠC∞v
425 PS phosphorus sulfide 2ΣC∞v
426 VO Vanadium monoxide 4Σ- 
427 AsO Arsenic monoxide 2ΠC∞v
428 NSe Nitrogen monoselenide 2ΠC∞v
429 AsS Arsenic monosulfide 2ΠC∞v
430 PSe Phosphorus monoselenide 2ΠC∞v
431 AsSe Arsenic monoselenide 2ΠC∞v
432 O2 Oxygen diatomic 3ΣgD∞h
433 O2 Oxygen diatomic 1ΔgD∞h
434 O2- oxygen diatomic anion 2ΠD∞h
435 O2-- dioxygen dianion   
436 O2+ diatomic oxygen cation 2ΠgD∞h
437 SO Sulfur monoxide 3ΣC∞v
438 SO Sulfur monoxide 1ΣC∞v
439 SO+ sulfur monoxide cation 2ΠC∞v
440 S2 Sulfur diatomic 3ΣgD∞h
441 SeO Selenium monoxide 3ΣC∞v
442 SeS Selenium monosulfide 3ΣC∞v
443 Se2 Selenium diatomic 3ΣgD∞h
444 LiOH lithium hydroxide 1ΣC∞v
445 BeOH beryllium monohydroxide 2A'Cs
446 BeOH beryllium monohydroxide 2ΣC∞v
447 HBO Boron hydride oxide 1ΣC∞v
448 HBS hydrogen boron sulfide 1ΣC∞v
449 COH Hydroxymethylidyne   
450 COH+ Carbon Monoxide, protonated 1ΣC∞v
451 HCO Formyl radical 2A'Cs
452 HCO- formyl anion 1A'Cs
453 HCO+ Formyl cation 1ΣC∞v
454 HNO Nitrosyl hydride 1A'Cs
455 HNO+ Nitrosyl hydride cation 2A'Cs
456 NOH Hydroxyimidogen 3A"Cs
457 NOH+ O-protonated nitric oxide 2A'Cs
458 HNS Sulfur imide 1A'Cs
459 HNS- Sulfur imide anion 2ACs
460 HO2 Hydroperoxy radical 2A"Cs
461 HO2+ Hydroperoxy cation 3A"Cs
462 HSO+ Sulfur Monoxide, S-protonated   
463 SOH Sulfur Hydroxide   
464 SOH+ Sulfur Monoxide, protonated   
465 HS2 Thiosulfeno radical 2A"Cs
466 H2CO Formaldehyde 1A1C2v
467 H2CO- formaldehyde anion 2A'Cs
468 H2CO- formaldehyde anion   
469 H2CO+ formaldehyde cation 2B2C2v
470 HOCH hydroxycarbene 1A'CS trans
471 HOCH hydroxycarbene 1A'CS cis
472 H2CS Thioformaldehyde 1A1C2v
473 H2CS- thioformaldehyde anion   
474 H2CS- thioformaldehyde anion   
475 H2CS+ thioformaldehyde cation 2B2C2v
476 H2CSe Selenoformaldehyde   
477 H2NO nitroxide 2B1C2v
478 H2NO nitroxide 2A'Cs
479 H2O2 Hydrogen peroxide 1AC2
480 H2O2 Hydrogen peroxide 1AgC2h
481 H2O2+ Hydrogen peroxide cation 2BgC2h
482 H2O2+ Hydrogen peroxide cation 2A1C2v
483 H2OO water oxide   
484 HOSH hydrogen thioperoxide   
485 H2S2 Disulfane 1AC2
486 H2S2+ hydrogen disulfide cation 2BgC2h
487 H2Se2 hydrogen diselenide   
488 CH2OH Hydroxymethyl radical 2AC1
489 CH2OH+ hydroxymethyl cation 1A'Cs
490 CH3O- methoxy anion 1A1C3v
491 CH3O+ Methoxy cation 3A1C3v
492 H2CSH+ Thioformaldehyde, protonated 1A'Cs
493 NH2OH hydroxylamine 1A'Cs
494 NH2OH+ Hydroxylamine cation   
495 NH3O Ammonia Oxide 1A1C3v
496 H2POH Phosphinous acid 1A1'CS trans
497 H2POH Phosphinous acid 1A1'CS cis
498 H3PO Phosphine oxide 1A1C3v
499 NH2SH Thiohydroxylamine   
500 NH2SH Thiohydroxylamine   
501 NH3S sulfidoazane   
502 H3O2+ hydrogen peroxide, protonated 1A'Cs
503 CH3OH Methyl alcohol 1A'Cs
504 CH3OH- Methyl alcohol anion 2A'Cs
505 CH3OH- Methyl alcohol anion 2A'CS eclipsed
506 CH3OH+ Methyl alcohol cation 2A"Cs
507 CH3OH+ Methyl alcohol cation 2AC1
508 CH3SH Methanethiol 1A'Cs
509 CH3SH+ Methanethiol cation 2A"Cs
510 SiH3OH silanol   
511 NH2OH2+ protonated hydroxylamine   
512 NH3OH+ N-protonated hydroxylamine   
513 H2OH2O water dimer 1A'Cs
514 CH3OH2+ Methanol, protonated 1A'Cs
515 CH3SH2+ protonated methylsulfide 1A'Cs
516 H5O2+ Dihydroxonium ion 1AC2
517 LiF lithium fluoride 1ΣC∞v
518 LiCl lithium chloride 1ΣC∞v
519 NaF sodium fluoride 1ΣC∞v
520 NaF+ sodium fluoride cation 2ΣC∞v
521 NaCl Sodium Chloride 1ΣC∞v
522 LiBr Lithium Bromide 1ΣC∞v
523 LiF+ lithium fluoride cation 2ΠC∞v
524 BeF- Beryllium monofluoride anion 1ΣC∞v
525 BeCl beryllium monochloride 2ΣC∞v
526 MgF+ magnesium fluoride cation 1ΣC∞v
527 TiCl Titanium Monochloride 4ΣC∞v
528 ZnF Zinc monofluoride 2ΣC∞v
529 CaBr Calcium monobromide   
530 BeCl+ beryllium monochloride cation 1ΣC∞v
531 BF Boron monofluoride 1ΣC∞v
532 AlF Aluminum monofluoride 1Σ+C∞v
533 AlCl Aluminum monochloride 1ΣC∞v
534 ScF Scandium monofluoride 1ΣC∞v
535 BBr Boron monobromide 1ΣC∞v
536 GaF Gallium monofluoride 1ΣC∞v
537 GaF+ Gallium monofluoride cation 2ΣC∞v
538 AlBr Aluminum monobromide   
539 GaCl Gallium monochloride 1ΣGC∞v
540 GaCl+ Gallium monochloride cation 2ΣC∞v
541 GaBr Gallium monobromide   
542 CF Fluoromethylidyne 2ΠC∞v
543 SiF silicon monofluoride 2ΠC∞v
544 SiF- silicon monofluoride anion 3ΣC∞v
545 SiF+ silicon monofluoride cation 1ΣC∞v
546 SiCl Clorosilylidyne 2ΠC∞v
547 CBr Carbon monobromide 2ΠC∞v
548 GeF Germanium monofluoride 2ΠC∞v
549 GeF+ Germanium monofluoride cation 1ΣC∞v
550 GeCl Germanium monochloride 2ΠC∞v
551 GeCl+ Germanium monochloride cation   
552 SiBr Silicon monobromide 2ΠC∞v
553 SiBr+ Silicon monobromide cation   
554 NF nitrogen fluoride 3ΣC∞v
555 NCl nitrogen monochloride 3ΣC∞v
556 AsF Arsenic monofluoride 3ΣC∞v
557 AsF Arsenic monofluoride 1ΔC∞v
558 NBr nitrogen monobromide 3Σ-C∞v
559 AsCl Arsenic monochloride 3ΣC∞v
560 PBr Phosphorus monobromide   
561 FO Oxygen monofluoride 2ΠC∞v
562 ClO Monochlorine monoxide 2ΠC∞v
563 ClO+ chlorine monoxide cation 3ΣC∞v
564 SF Monosulfur monofluoride 2ΠC∞v
565 SF+ sulfur monofluoride cation 3ΣC∞v
566 SCl sulfur monochloride 2ΠC∞v
567 SCl+ sulfur monochloride cation 3ΣgC∞v
568 BrO Bromine monoxide 2ΠC∞v
569 BrO- Bromine monoxide anion 1ΣC∞v
570 BrO+ Bromine monoxide cation   
571 SeF Selenium monofluoride 2ΠC∞v
572 SBr Sulfur monobromide radical   
573 SBr+ Sulfur monobromide cation   
574 SeCl Selenium monochloride 2ΠC∞v
575 SeBr Selenium monobromide   
576 BrCl Bromine monochloride 1ΣC∞v
577 F2 Fluorine diatomic 1ΣgD∞h
578 F2- flourine diatomic anion 2ΣuD∞h
579 F2+ flourine diatomic cation 2ΠgD∞h
580 ClF Chlorine monofluoride 1Σ+C∞v
581 ClF+ clorine monofluoride cation 2ΠC∞v
582 Cl2 Chlorine diatomic 1ΣgD∞h
583 Cl2- chlorine diatomic anion 2ΣuD∞h
584 Cl2+ chlorine diatomic cation 2ΠgD∞h
585 BrF Bromine monofluoride 1ΣC∞v
586 Br2 Bromine diatomic 1ΣgD∞h
587 Br2- bromine diatomic anion 2ΣuD∞h
588 Br2+ bromine diatomic cation 2ΠgD∞h
589 HCF Fluoromethylene 1A'Cs
590 HCF Fluoromethylene 3A"Cs
591 HCCl Chloromethylene 1A'Cs
592 HCCl Chloromethylene 3A"Cs
593 HSiF fluorosilylene   
594 HSiCl Chlorosilylene   
595 HSiBr monobromosilylene   
596 CHBr bromomethylene 1A'Cs
597 CHBr bromomethylene 3A"Cs
598 HOF Hypofluorous acid 1A'Cs
599 HOCl hypochlorous acid 1A'Cs
600 HOCl+ hypochlorous acid cation   
601 HOBr Hypobromous acid 1A'Cs
602 HOBr+ Hypobromous acid cation 2A"Cs
603 F2H+ Fluorine, protonated 1A'Cs
604 FHF- Hydrogen difluoride anion 1ΣgD∞h
605 ClFH+ Chlorine fluoride, F-protonated   
606 FClH+ Chlorine fluoride, Cl-protonated   
607 Cl2H+ Chlorine, protonated 1A'Cs
608 CH2Br bromomethyl radical 2A'Cs
609 CH2Br bromomethyl radical   
610 CH2F fluoromethyl radical 2ACs
611 CH2F+ fluoromethyl cation   
612 CH2Cl+ chloromethyl cation   
613 CH2Cl chloromethyl radical 2A'Cs
614 CH2Cl chloromethyl radical 2B1C2v
615 NH2Cl chloramine 1A'Cs
616 CH3F+ methyl fluoride cation   
617 CD3F methylfluoride-d3 1A1C3v
618 CH3F Methyl fluoride 1A1C3v
619 CD3Cl methyl chloride d3 1A1C3v
620 CH3Cl Methyl chloride 1A1C3v
621 SiH3F monofluorosilane 1A1C3v
622 SiH3Cl chlorosilane 1A1C1
623 CH3Br methyl bromide 1A1C3v
624 GeH3F monofluorogermane   
625 GeH3Cl monochlorogermane   
626 SiH3Br bromosilane 1A1C3v
627 NH3Cl+ protonated monochloroammonia   
628 CH3ClH+ methyl chloride, protonated   
629 NH4Cl Ammonium chloride   
630 LiNe+ Lithium Neon cation   
631 Ne2 Neon diatomic 1ΣgD∞h
632 Ne2+ Neon diatomic cation 2ΣuD∞h
633 Ar2 Argon diatomic 1SgD∞h
634 Ar2+ Argon diatomic cation 2ΣuD∞h
635 Li3 Lithium trimer 2B2C2v
636 Li3+ Lithium trimer cation 1A1'D3h
637 C3 carbon trimer 1ΣgD∞h
638 C3 carbon trimer 1A1C2v
639 SiC2 Silicon dicarbide   
640 C3H3 cyclopropenyl radical 2A'Cs
641 C3H4 cyclopropene 1A1C2v
642 CH2CCH2 allene 1A1D2d
643 CH3CCH propyne 1A'C3v
644 C3H5 Allyl radical 2A2C2v
645 C3H5 Allyl radical 2A"Cs
646 C3H5+ Allyl cation 1A1C2v
647 CH3CHCH 1-propenyl radical 2A'Cs
648 C3H6 Cyclopropane 1A1'D3h
649 CH2CHCH3 Propene 1A'Cs
650 C3H7 n-Propyl radical 2A"C1
651 C3H7+ cyclopropane, protonated   
652 CH3CHCH3 Isopropyl radical 2AC2
653 CH3CHCH3+ Isopropyl cation 1AC2
654 C3H8 Propane 1A1C2v
655 Si3H8 trisilane   
656 LiCN lithium cyanide 1ΣC*V LiCN
657 LiCN lithium cyanide 1A'Cs
658 LiCN lithium cyanide 1ΣC*V LiNC
659 NaCN Sodium Cyanide 1ΣC∞v
660 NaCN Sodium Cyanide 1ACs
661 NaCN Sodium Cyanide 1ΣC∞v
662 ZnCN Zinc monocyanide 2ΣC∞v
663 ZnNC Zinc isocyanide 2ΣC∞v
664 AlCN Aluminum monocyanide   
665 AlNC Aluminum isocyanide   
666 CN2 3H-Diazirin-3-ylidene 1A1C2v
667 CNN Diazocarbene   
668 NCN Cyanoimidogen 3ΣgD∞h
669 NCN Cyanoimidogen 1ΣgD∞h
670 N3 azide radical 2ΠgD∞h
671 N3+ azide cation 3ΣgD∞h
672 N3+ azide cation 3ΣC∞v
673 HCCN cyanomethylene 3A"Cs
674 HCCN cyanomethylene 3ΣC∞v
675 HCCN cyanomethylene   
676 HN3 hydrogen azide 1A'Cs
677 HN3+ Hydrazoic acid cation   
678 HNCNH diiminomethane 1AC2
679 CH2NN diazomethane 1A1C2v
680 NH2CN cyanamide 1A1C2v
681 HNNNH+ 1,2-Triazadienium   
682 NH2NN+ hydrazoic acid, protonated   
683 CH3CN Acetonitrile 1A1C3v
684 CH3CN- acetonitrile anion 2EC3v
685 CH3CN- acetonitrile anion 2A'Cs
686 CH3CN+ Acetonitrile cation 2A"Cs
687 CHNCH2 2H-Azirine   
688 CHNHCH 1H-Azirine   
689 H2CCNH Ethenimine   
690 H2CNCH methyleneaminomethylene   
691 HCCNH2 Ethynamine   
692 HCNCH2+ 2H-Azirine cation   
693 HNCNH2+ diiminomethane, protonated 1A'Cs
694 NCNH3+ Cyanamide, protonated 1A1C3v
695 NH2CNH+ cyanamide, cn protonated   
696 NH3CN+ cyanamide, amine protonated   
697 CH2CHNH vinylazine 2A"CS cis
698 CH2CHNH vinylazine 2A"CS trans
699 CH3CHN methylmethaniminyl radical 2A'Cs
700 CH3CHNH ethanimine 1A'CS NH down
701 C2H5NH+ Protonated Aziridine 1A1C2v
702 C2H6N+ aziridine, protonated 1A1C2v
703 NH2CH2NH2 diaminomethane 1A1C2v
704 CH3CH2NH2 Ethylamine   
705 CH3PHCH3 dimethylphosphine 1A'Cs
706 (CH3)2NH2+ dimethylammonium cation 1A1C2v
707 CH3CH2NH3+ ethylamine, protonated 1A'Cs
708 Li2O dilithium oxide 1ΣgD∞h
709 Li2O+ dilithium oxide cation 2ΠD∞h
710 Li2S dilithium sulfide 1ΣGD∞h
711 Li2S dilithium sulfide 1A1C2v
712 Na2O disodium monoxide 1ΣgLinear
713 Na2O disodium monoxide 1A1C2v
714 Na2S Sodium sulfide   
715 Na2S Sodium sulfide   
716 LiO2 Lithium dioxide   
717 NaO2 Sodium superoxide   
718 CCO Dicarbon monoxide 3ΣC∞v
719 CCO Dicarbon monoxide 1ΠC∞v
720 NCO isocyanato radical 2ΠC∞v
721 BO2- Boron dioxide anion 1ΣgD∞h
722 BO2+ Boron dioxide cation 3ΣgD∞h
723 N2O Nitrous oxide 1ΣC∞v
724 N2O- Nitrous oxide anion 2A'Cs
725 NNS Nitrogen sulfide 1ΣC∞v
726 PPO Phosphorus oxide phosphide 1ΣC∞v
727 CO2 Carbon dioxide 1ΣgD∞h
728 CO2- Carbon dioxide anion 2A1C2v
729 CO2+ Carbon dioxide cation 2ΠC∞v
730 OCS Carbonyl sulfide 1ΣC∞v
731 CS2 Carbon disulfide 1ΣgD∞h
732 CS2- Carbon disulfide anion 2A1C2v
733 TiO2 Titanium dioxide 1A1C2v
734 SiS2 Silicon disulfide 1ΣGD∞h
735 GeO2 Germanium dioxide 1ΣgD∞h
736 OCSe Carbonyl selenide 1ΣC∞v
737 SCSe Carbon sulfide selenide   
738 GeS2 Germanium disulfide 1ΣGD∞h
739 CSe2 Carbon diselenide 1A1D∞h
740 NO2 Nitrogen dioxide 2A1C2v
741 NO2+ Nitrogen dioxide cation 1ΣGD∞h
742 NSO sulfinyl amidogen   
743 SNO Nitrogen oxide sulfide   
744 AsO2 Aresenic dioxide 2A1C2v
745 O3 Ozone 1A1Cs
746 SO2 Sulfur dioxide 1A1C2v
747 SSO Disulfur monoxide 1A'Cs
748 S3 Sulfur trimer 1A1C2v
749 S3 Sulfur trimer   
750 S3- Sulfur trimer anion 2B1C2v
751 S3+ Sulfur trimer cation 2B2C2v
752 SeO2 Selenium dioxide 1A1C2v
753 SeO2+ Selenium dioxide cation 2A1C2v
754 HCCO ketenyl radical 2ΠC∞v
755 HCCO ketenyl radical 2A"Cs
756 HCNO fulminic acid 1ΣC∞v
757 HCNO fulminic acid 1A'Cs
758 HNCS Isothiocyanic acid   
759 HSCN thiocyanic acid 1A'Cs
760 HNNO+ Nitrous oxide, N-protonated 1A'Cs
761 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
762 HCOO formate neutral radical 2A'Cs
763 HOCO Hydrocarboxyl radical 1A'cis
764 HOCO Hydrocarboxyl radical 1A'trans
765 O3H+ protonated ozone 1A'Cs
766 O3H+ protonated ozone   
767 SO2H+ protonated sulfur dioxide 1A'Cs
768 C2H2O Oxirene 1A1C2v
769 CH2CO Ketene 1A1C2v
770 CH2CS Thioketene   
771 Be(OH)2 Beryllium hydroxide   
772 Be(OH)2 Beryllium hydroxide   
773 Mg(OH)2 Magnesium dihydroxide 1AC2
774 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
775 NH2NO Nitrosamide 1AC1
776 H2COO Dioxymethyl radical 2A'Cs
777 H2COO+ dioxymethyl cation 2A'Cs
778 HCOOH Formic acid 1A'Cs
779 HCOOH Formic acid   
780 H2O3 Hydrogen trioxide 1AC2
781 HSSSH trisulfane 1AC2
782 HSSSH trisulfane 1A'Cs
783 NaOCH3 Sodium methoxide 1A1C3v
784 CH2BOH hydroxy(methylene)borane 1A'Cs
785 BH3CO Borane carbonyl 1A1C3v
786 CH3BO Borane, methyloxo- 1A1C3v
787 CH2COH+ ketene, protonated   
788 CH2NOH formaldoxime 1A'Cs
789 CH3NO nitrosomethane 1A'Cs
790 CHONH2 formamide 1A'Planar
791 CHONH2 formamide 1ANon-Planar
792 CNOH3 1,2-oxaziridine 1AC1
793 HOCHNH hydroxymethylimine 1A'CS H all up
794 HOCHNH hydroxymethylimine 1A'CS OH down
795 HOCHNH hydroxymethylimine 1A'CS CH up
796 NHCHSH Methanimidothioic acid   
797 CH2OOH CH2OOH radical 2AC1
798 C2H4O Ethylene oxide 1A1C2v
799 C2H4O+ ethylene oxide cation   
800 CH3CHO Acetaldehyde 1A'Cs
801 CH3CHO+ acetaldehyde cation   
802 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
803 C2H4S Thiirane 1A1C2v
804 CH2CHSH Ethenethiol   
805 CH3CHS Thioacetaldehyde 1A'C1
806 H2CONH2+ protonated formamide 1A'Cs
807 NH2CHOH+ Formamide, O-protonated   
808 CH2(OH)2 methanediol 1AC2
809 CH3SSH Hydrogen methyl disulfide   
810 HSCH2SH Methanedithiol   
811 C2H4OH+ ethylene oxide, protonated 1A'Cs
812 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
813 CH3CH2O Ethoxy radical 2A'Cs
814 CH3CHOH 1-hydroxy-ethyl radical 2AC1
815 CH3CHOH+ acetaldehyde, protonated 1A'Cs
816 CH3OCH2 methoxymethyl radical 2AC1
817 NH2CH2OH aminomethanol   
818 CH3CH2SH ethanethiol 1A'Cs
819 CH3CH2SH ethanethiol 1AC1
820 CH3SCH3 Dimethyl sulfide 1A1C2v
821 CH3SCH3+ dimethyl sulfide cation   
822 CH3SeCH3 dimethylselenide 1A1C2v
823 CuF2 Copper difluoride 2ΠgD∞h
824 CNF iso cyanogen fluoride 1ΣC∞v
825 ClCN chlorocyanogen 1ΣC∞v
826 BrCN Cyanogen bromide 1ΣC∞v
827 FBO Boron monofluoride monoxide   
828 BeF2 Beryllium fluoride 1ΣgD∞h
829 MgF2 Magnesium fluoride 1ΣgD∞h
830 BeCl2 Beryllium chloride 1ΣgD∞h
831 CaCl2 Calcium Chloride 1ΣgD∞h
832 BeBr2 Beryllium bromide   
833 CaBr2 Calcium dibromide   
834 FCO Carbonyl fluoride 2A'Cs
835 FCO+ Carbonyl fluoride cation 1ΣC∞v
836 ClCO carbonyl monochloride 2A'Cs
837 BF2 Boron difluoride radical 2A1C2v
838 FNO Nitrosyl fluoride 1A'Cs
839 ClNO Nitrosyl chloride 1A'Cs
840 FNS Thionitrosyl fluoride 1A'Cs
841 FSN Thiazyl fluoride 1A'Cs
842 OPCl Phosphorus oxychloride   
843 BrNO Nitrosyl bromide 1A'Cs
844 CF2 Difluoromethylene 1A1D∞h
845 CF2 Difluoromethylene 3B1C2v
846 CFCl chlorofluoromethylene 1A'Cs
847 SiF2 Silicon difluoride 1A1C2v
848 SiF2 Silicon difluoride 3B1C2v
849 SiF2+ Silicon difluoride cation 2A1C2v
850 CCl2- dichloromethylene anion 2B1C2v
851 GeF2 Germanium difluoride 1A1C2v
852 GeCl2 Germanium dichloride 1A1C2v
853 CBr2 dibromomethylene 1A1C2v
854 CBr2 dibromomethylene 3B1C2v
855 FOO+ Fluorine dioxide cation   
856 OClO Chlorine dioxide 2B1D∞h
857 OClO- Chlorine dioxide anion 1A'Cs
858 ClSO Sulfur chloride oxide 2A"Cs
859 BrOO Bromine dioxide   
860 OBrO Bromine dioxide radical 2B1C2v
861 PF2 Phosphorus difluoride   
862 PF2+ Phosphorus difluoride cation   
863 FClO chlorosyl fluoride 1A'Cs
864 ClOF Chlorine hypofluorite 1A'Cs
865 SF2 sulfur difluoride 1A1C2v
866 SF2- sulfur difluoride anion 2A'Cs
867 SF2- sulfur difluoride anion 2ΠD∞h
868 SCl2 Sulfur dichloride 1A1C2v
869 SeF2 Selenium difluoride   
870 BrOCl Bromine hypochlorite 1A'Cs
871 SeCl2 Selenium Dichloride   
872 SBr2 Sulfur dibromide   
873 SeBr2 Selenium dibromide   
874 BrOBr Bromine oxide 1A1C2v
875 F3- trifluoride anion 1ΣgD∞h
876 Cl3- trichloride anion 1ΣgD∞h
877 Br3- tribromide anion   
878 SFCl Sulfur chloride fluoride   
879 HCCF Fluoroacetylene 1ΣC∞v
880 HCCCl Chloroacetylene 1ΣC∞v
881 HCCBr bromoacetylene 1ΣC∞v
882 HFCO+ formyl fluoride cation 2A'Cs
883 COHCl Formyl chloride 1A'Cs
884 COHBr Formyl bromide 1A'Cs
885 CHCl2 dichloromethyl radical 2B1C2v
886 CHCl2 dichloromethyl radical 2A'Cs
887 CHF2 difluoromethyl radical 2ACs
888 CHF2+ difluoromethyl cation   
889 CHFCl Chlorofluoromethyl radical   
890 CHFCl+ Chlorofluoromethyl cation   
891 CHCl2+ dichloromethyl cation   
892 CHBr2 dibromomethyl radical   
893 HOClO Chlorous acid 1AC1
894 NHF2 difluoramine   
895 NHCl2 dichloroamine   
896 CH2F2 Methane, difluoro- 1A1C2v
897 SiH2F2 difluorosilane   
898 CH2Cl2 Methylene chloride 1A1C2v
899 CH2BrF Methane, bromofluoro- 1A'Cs
900 CH2BrCl Methane, bromochloro- 1A'Cs
901 CH2Br2 dibromomethane 1A1C2v
902 SiH2Cl2 dichlorosilane 1A1C2v
903 CH3MgBr Methyl Magnesium Bromide   
904 CH2CHF Ethene, fluoro- 1A'Cs
905 CH2FOH fluoromethanol   
906 CH3OCl methyl hypochlorite 1A'Cs
907 CH2CH2Cl 2-chloroethyl radical 2A'Cs
908 CHClCH3 1-chloroethyl radical 2AC1
909 C2H5Br Ethyl bromide 1A'Cs
910 KrF2 Krypton difluoride 1ΣGD∞h
911 B4H10 Tetraborane(10) 1A1C2v
912 C4 Carbon tetramer 3ΣgD∞h
913 C4 Carbon tetramer   
914 C4H2 Diacetylene 1ΣgD∞h
915 C4H2+ diacetlyene cation 2ΠgD∞h
916 C4H4 cyclobutadiene 1AgD2h
917 C4H4 Tetrahedrane   
918 CH2CHCHCH2 1,3-Butadiene 1AC2
919 CHCCH2CH3 1-Butyne 1A'Cs
920 CH3CHCHCH2 methylallyl radical 2A"Cs
921 C4H8 methylcyclopropane 1A'Cs
922 CH2CHCH2CH3 1-Butene 1AC1
923 CH3CH2CH2CH3 Butane 1AgAnti
924 CH3CH2CH2CH3 Butane 1AGauche
925 Li3N trilithium nitride 1A'D3h
926 Li3N trilithium nitride 1A1C3v
927 C2N2 Cyanogen 1ΣgD∞h
928 P4 Phosphorus tetramer 1A1Td
929 As4 Arsenic tetramer 1A1Td
930 HCCCN+ Cyanoacetylene cation 2ΠC∞v
931 H2CNCN cyanamide, methylene   
932 HNCCNH Ethenediimine   
933 C3H3N+ acrylonitrile cation 2A"Cs
934 CH3N3 methyl azide 1A'Cs
935 NH2CCNH2 Diaminoacetylene 1AC2
936 NH2CH2CN Aminoacetonitrile 1A'Cs
937 CH3NHN2+ methyl azide, protonated 1AC1
938 C2H5CN ethyl cyanide 1A'Cs
939 CH5N3 Guanidine 1AC1
940 C4H6 Bicyclo[1.1.0]butane 1A1C2v
941 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
942 H2NCHCHNH2 diaminoethylene   
943 CH6N3+ guanidinium 1A1'D3h
944 CH6N3+ guanidinium 1A1D3
945 CH7N3 triaminomethane   
946 C4H8 cyclobutane 1A1D2d
947 NH2CH2CH2CH3 1-Propanamine 1A'Cs
948 P(CH3)3 trimethylphosphine 1A1C3v
949 N(SiH3)3 trisilylamine   
950 (CH3)3NH+ protonated trimethyl amine   
951 C3H7NH3+ n-propylamine, protonated 1A'Cs
952 C3O Tricarbon monoxide 1ΣC∞v
953 ONNO NO dimer 1Agtrans C2H
954 ONNO NO dimer 1A1cis C2V
955 S2N2 Disulfur dinitride 1AGD2h
956 CS3-- Carbonotrithioate   
957 NO3- nitrate anion 1A1'D3h
958 NO3+ nitrogen trioxide cation 1A1C2v
959 SO3 Sulfur trioxide 1A1'D3h
960 SO3-- Sulfate dianion   
961 SeO3 selenium trioxide 1A1'D3h
962 S4 Sulfur tetramer   
963 S4 Sulfur tetramer   
964 S4 Sulfur tetramer   
965 HNO3 Nitric acid 1A'Cs
966 HSO3 Hydroxysulfonyl radical 2AC1
967 NH2NO2 nitramide 1A'Cs
968 C3H2O Propadienal   
969 C3H2O Propadienal   
970 C2H2O2 Ethanedial 1AgC2h
971 H2CO3 Carbonic acid 1A1C2v
972 H2NO3+ Nitric Acid, Protonated 1A1C2v
973 H2SO3 Sulfurous acid 1A'Cs
974 CH3NCO methylisocyante   
975 HOCH2CN cyanomethanol   
976 CH3NO2 Methane, nitro- 1A'Cs
977 NH2COOH Carbamic acid 1A'Cs
978 NH2COOH Carbamic acid 1AC1
979 H3AlO3 Aluminum hydroxide   
980 H3CO3+ carbonic acid, protonated 1A'C3h
981 CH2CHCHO Acrolein 1A'Cs
982 CH2CHCHO Acrolein   
983 NH2CONH2 Urea 1AC2
984 NH2CONH2 Urea 1A'Cs
985 NH2CONH2 Urea 1A1C2v
986 NH2COOH2+ Carbamic acid, O-protonated 1AC1
987 NH3COOH+ protonated Carbamic acid 1A'Cs
988 CH3COCH2 Acetonyl radical 2A"Cs
989 CH2C(OH)NH2 1-amino vinyl alchohol   
990 CH3C(OH)=NH Ethaninidic acid   
991 CH3CHNOH Acetaldoxime 1A'CS cis
992 HCONHCH3 N-methylformamide 1A'CS cis
993 HCONHCH3 N-methylformamide 1A'CS trans
994 CH3CSNH2 Ethanethioamide   
995 CH5N2O+ urea, N-protonated 1A'Cs
996 H2NCOHNH2+ urea, protonated 1A'Cs
997 C2H5OO ethylperoxy radical 2A'Cs
998 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
999 C3H5OH Cyclopropanol 1AC1
1000 C3H6O 2-Propen-1-ol 1AC1
1001 C3H6O Acetone enol 1A'Cs
1002 C3H6O Oxetane 1A1C2v
1003 C3H6O Oxetane 1A'Cs
1004 CH3CH2CHO Propanal 1A'Cs
1005 CH3COCH3- acetone anion 2A'Cs
1006 CH3CSCH3 Thioacetone 1A1C2v
1007 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1008 C3H7OH 1-Propanol   
1009 CH3OC2H5 Ethane, methoxy- 1A'Cs
1010 Li2F2 Lithium fluoride dimer   
1011 FNO2 Nitryl fluoride 1A1C2v
1012 FONO Nitrosyl hypofluorite 1A'CS cis
1013 ClONO chlorine nitrite 1A'CS cis
1014 BrONO Bromine nitrite 1A'CS trans
1015 CF2O Carbonic difluoride 1A1C2v
1016 CF2O+ Carbonic difluoride cation   
1017 COFCl Carbonic chloride fluoride 1A'Cs
1018 Cl2CS Thiophosgene 1A1C2v
1019 COBr2 Carbonic dibromide 1A1C2v
1020 BF3 Borane, trifluoro- 1A'D3h
1021 BF3- Borane, trifluoro- anion 2A1C3v
1022 BF3+ boron trifluoride cation 2B2C2v
1023 BF3+ boron trifluoride cation   
1024 AlF3 Aluminum trifluoride 1A1'D3h
1025 BClF2 Chlorodifluoroborane   
1026 ScF3 Scandium trifluoride 1A1'D3h
1027 BCl3 Borane, trichloro- 1A1'D3h
1028 BCl3+ Boron Trichloride cation   
1029 GaF3 Gallium trifluoride 1A1'D3h
1030 GaCl3 Gallium trichloride 1A1'D3h
1031 BBr3 Boron tribromide 1A1'D3h
1032 CF3- Trifluoromethyl anion 1A1C3v
1033 CF3+ Trifluoromethyl cation 1A1'D3h
1034 CF2Cl difluorochloromethyl radical   
1035 SiF3 Silicon trifluoride radical 2A1C3v
1036 SiF3+ Silicon trifluoride cation 1A1'D3h
1037 CFCl2 dichlorofluoromethyl radical   
1038 CBr3 tribromomethyl radical   
1039 FOOF Perfluoroperoxide 1AC2
1040 ClO2F Chloryl fluoride 1A'Cs
1041 F2SO Thionyl Fluoride 1A'Cs
1042 ClOOCl Dichlorine dioxide 1AC2
1043 SSCl2 Thiothionyl chloride   
1044 NF3 Nitrogen trifluoride 1A1C3v
1045 NF3- Nitrogen trifluoride anion 2ACs
1046 NCl3 nitrogen trichloride 1A1C3v
1047 AsF3 Arsenic trifluoride 1A1C3v
1048 AsCl3 Arsenous trichloride 1A1C3v
1049 NBr3 Nitrogen Tribromide 1A1C3v
1050 PBr3 Phosphorus tribromide 1A1C3v
1051 SF3 Sulfur trifluoride 2A'Cs
1052 ClF3 Chlorine trifluoride 1A1'D3h
1053 ClF3 Chlorine trifluoride 1A1C2v
1054 HClO3 Chloric Acid 1A'Cs
1055 HClO3 Chloric Acid 1AC1
1056 CHF3 Methane, trifluoro- 1A1C3v
1057 SiHF3 trifluorosilane   
1058 CDCl3 trichloromethane-d 1A1C3v
1059 CHBrF2 Methane, bromodifluoro- 1A'Cs
1060 CHFClBr fluorochlorobromomethane 1AC1
1061 CHBrCl2 Methane, bromodichloro- 1A'Cs
1062 CHBr2F dibromofluoromethane   
1063 CHClBr2 Methane, dibromochloro- 1A'Cs
1064 NF3H+ protonated nitrogen trifluoride 1A1C3v
1065 AsF3H+ Arsenic trifluoride, protonated   
1066 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1067 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1068 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1069 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1070 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1071 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1072 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1073 C2H4F2 1,2-difluoroethane 1AgC2H anti
1074 C2H4F2 1,2-difluoroethane 1AC2 gauche
1075 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1076 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1077 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1078 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1079 CH2BrCH2Cl 1-bromo-2-chloroethane   
1080 CH2BrCH2Cl 1-bromo-2-chloroethane   
1081 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1082 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1083 CH2CHCH2F Allyl Fluoride   
1084 CH2CHCH2F Allyl Fluoride   
1085 CH3CHCHF trans-1-Fluoro-1-propene   
1086 CH2FCH2OH 2-fluoroethanol   
1087 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1088 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1089 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1090 CH2FCH2CH3 1-Fluoropropane   
1091 CH3CHFCH3 2-Fluoropropane 1A'Cs
1092 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1093 CH3CH2CH2Br n-propyl bromide 1A'Cs
1094 CH3CHBrCH3 i-propyl bromide 1A'Cs
1095 B5H9 pentaborane9   
1096 C5H4 pentatetraene   
1097 C5H5 cyclopentadienyl radical 2B1C2v
1098 C5H6 Propellane 1A1D3h
1099 C5H7 cyclopentenyl radical 2A2C2v
1100 C5H8 1-pentyne 1A'Cs
1101 C5H8 Bicyclo[1.1.1]pentane   
1102 C5H8 Ethenylcyclopropane 1A'Cs
1103 CH2N4 1H-Tetrazole 1A'Cs
1104 C3H3N2 imidazolyl radical 2B1C2v
1105 C3H3N2- imidizolyl anion 1A1C2v
1106 C4H4N pyrrolide radical 2A2C2v
1107 C4H4N- pyrrolide anion 1A1C2v
1108 C3H4N2 1H-Imidazole 1A'Cs
1109 C3H4N2 2H-Imidazole 1A1C2v
1110 C3H4N2 4H-Imidazole 1A'Cs
1111 C4H5N Pyrrole 1A1C2v
1112 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1113 C4H6N+ pyrrole, beta-protonated 1A'Cs
1114 C4H6N+ pyrrole, protonated 1A1C2v
1115 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1116 CH3CH2CH2CN Butanenitrile 1A'Cs
1117 NH(C2H5)2 diethylamine 1A'Cs
1118 NC4H12+ tetramethyl ammonium cation 1A1Td
1119 C3O2 Carbon suboxide 1ΣGD∞h
1120 B2O3 diboron trioxide   
1121 B2O3 diboron trioxide   
1122 MgCO3 Magnesium Carbonate 1A1C2v
1123 BeCO3 Beryllium Carbonate 1A1C2v
1124 ONONO Nitrosyl nitrite 1A1C2v
1125 HOONO2 peroxy nitric acid 1AC1
1126 HSO4- bisulfate anion 1A'Cs
1127 C3H2O2 Propiolic acid 1A'Cs
1128 CHOCOOH oxo acetic acid 1A'Cs
1129 CHOOCHO diformyl ether   
1130 H2SeO4 Selenic acid 1AC2
1131 C3H3NO Isoxazole 1A'Cs
1132 C3H3NO Oxazole 1A'Cs
1133 C3H3NS Thiazole   
1134 H3PO4 Phosphoric Acid 1AC3
1135 CH3COCCH 3-butyn-2-one 1A'Cs
1136 C4H4Se selenophene   
1137 C3H4O2 Methyl glyoxal 1A'Cs
1138 HOCHCCHOH allenediol 1AC2
1139 C2H4O3 1,2,3-trioxolane 1A'Cs
1140 HOCH2COOH Hydroxyacetic acid 1ACs
1141 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1142 CH3OCH2CN Methoxyacetonitrile 1AC1
1143 CH3SO2NH2 methanesulfonamide 1A'Cs
1144 CH2CHSCHCH2 Divinyl sulfide   
1145 HCOOC2H5 Ethyl formate 1A'Cs
1146 C2H6O2S Dimethyl sulfone 1A1C2v
1147 C4H8S Thiophene, tetrahydro- 1AC1
1148 C4H10O Methyl propyl ether 1AC1
1149 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1150 C4H9SH 1-Butanethiol   
1151 ClONO2 Chlorine nitrate 1A'Cs
1152 BrONO2 Bromine nitrate 1A'Cs
1153 SO2F2 Sulfuryl fluoride 1A1C2v
1154 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1155 CF2Cl2 difluorodichloromethane 1A1C2v
1156 TiF4 Titanium tetrafluoride 1A1Td
1157 CF3Br Bromotrifluoromethane 1A1C3v
1158 GeF4 Germanium tetrafluoride 1A1Td
1159 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1160 CBrCl2F bromodichlorofluoromethane   
1161 CBrCl3 Methane, bromotrichloro- 1A1C3v
1162 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1163 GeCl4 Germanium Tetrachloride 1A1Td
1164 CBr2ClF dibromochlorofluoromethane   
1165 CBr2Cl2 dibromodichloromethane 1A1C2v
1166 CFBr3 fluorotribromomethane 1A1C3v
1167 CBr3Cl tribromochloromethane 1A1C3v
1168 CBr4 Carbon tetrabromide 1A1Td
1169 SiBr4 Silicon tetrabromide 1A1Td
1170 ClOF3 Chlorine trifluoride oxide 1A'Cs
1171 SF4 Sulfur tetrafluoride 1A1C2v
1172 SeF4 Selenium tetrafluoride   
1173 SCl4 Sulfur tetrachloride   
1174 HClO4 perchloric acid 1ACs
1175 CF3OH trifluoromethanol 1A'Cs
1176 CH2ClCCCl 1,3-dichloropropyne   
1177 CHCl2CCH 3,3-dichloropropyne   
1178 CHCl2CHO dichloroacetaldehyde 1AC1
1179 CHCl2CHO dichloroacetaldehyde   
1180 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1181 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1182 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1183 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1184 SiCl3CH3 methyltrichlorosilane 1A1C3v
1185 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1186 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1187 CH2FCH2CH2F 1,3-difluoropropane   
1188 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1189 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1190 C2H2N2O Furazan   
1191 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1192 NH3BF3 Amminetrifluoroboron 1A1C3v
1193 C6H2 hexatriyne 1ΣgD∞h
1194 C6H5- phenyl anion 1A1C2v
1195 C6H6 Prismane   
1196 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1197 C6H6 Benzene 1A1gD6h
1198 C6H6 Benzvalene 1A1C2v
1199 C6H6 Dewar Benzene   
1200 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1201 C6H6 Trimethylenecycopropane 1A'D3h
1202 C6H7+ benzene, protonated 1A1C2v
1203 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1204 C6H10 1,5-Hexadiene 1AgC2
1205 C6H10 3-Hexyne 1A1C2v
1206 C6H12 (E)-hex-3-ene 1AGCi
1207 C6H12 (Z)-hex-2-ene 1AC1
1208 C6H12 (Z)-hex-3-ene 1AC2
1209 C6H12 2,3-dimethylbut-1-ene 1A'C2
1210 C6H12 hex-1-ene 1A'Cs
1211 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1212 C4H2N2 Fumaronitrile 1AgC2h
1213 C5H6N+ Pyridinium 1A1C2v
1214 Na2CO3 Sodium Carbonate 1A1C2v
1215 MgSO4 Magnesium Sulfate 1A1C2v
1216 C3H2O3 vinylene carbonate   
1217 C2H2O4 Oxalic Acid 1AgC2h
1218 C2H4N2S2 Ethanedithioamide 1AGC2h
1219 C2H4CO3 Ethylene carbonate 1A1C2v
1220 C2H4CO3 Ethylene carbonate 1AC2
1221 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1222 C5H6O 2H-Pyran   
1223 C5H6O 2-methylfuran 1A'Cs
1224 C5H6O 3-Methylfuran 1A'Cs
1225 C5H6O Pentadienal   
1226 C4H6O2 γ–Butyrolactone 1AC1
1227 C4H6O2 Crotonic Acid 1A'Cs
1228 C3H6O3 1,3,5-Trioxane 1A1C1
1229 C3H6S3 1,3,5-Trithiane 1A1C3v
1230 C4H7NO Ethoxyacetonitrile 1A'Cs
1231 C3H7ONO Propyl nitrite 1A'Cs
1232 C5H8O Cyclopentanone 1AC2
1233 C5H8O Methyl cyclopropyl ketone 1A'Cs
1234 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1235 C4H8O2 Ethyl acetate 1A'Cs
1236 C5H10O 2-methylbutyraldehyde 1AC1
1237 C5H10O 3-Pentanone 1A1C2v
1238 C4F2 difluorobutadiyne   
1239 ClCOClCO Oxalyl chloride 1AGC2h
1240 B2Cl4 Diboron tetrachloride 1A1D2
1241 C2ClF3 Ethene, chlorotrifluoro-   
1242 CF2CCl2 difluorodichloroethylene 1A1C2v
1243 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1244 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1245 C2Br4 tetrabromoethene   
1246 CF3OF Trifluoromethylhypofluorite 1A'Cs
1247 SiF5- silicon pentafluoride anion   
1248 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1249 AsF5 Arsenic pentafluoride 1A1'D3h
1250 SF5 Sulfur pentafluoride 2A1C4v
1251 SF5+ pentafluoro sulfur cation 1A1'D3h
1252 CF3CHO trifluoroacetaldehyde 1A'Cs
1253 CCl3CHO trichloroacetaldehyde 1A'Cs
1254 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1255 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1256 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1257 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1258 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1259 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1260 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1261 CF3COOH trifluoroacetic acid 1A'Cs
1262 C4H3ClO Furan, 2-chloro 1A'Cs
1263 C4H3ClO Furan,3-chloro 1A'Cs
1264 C7H7 cycloheptatrienyl radical 2A2C2v
1265 C7H7+ cycloheptatrienyl cation 1A1'D7h
1266 C7H14 cycloheptane 1AC2
1267 CH(CN)3 tricyanomethane   
1268 HN=C=C(CN)2 Dicyanoketenimine   
1269 C6H6O 2,5-Cyclohexadienone 1A1C2v
1270 C5H8O2 Acetylacetone 1AC2
1271 C7H10 Norbornene   
1272 F2CCCF2 tetrafluoroallene   
1273 CF3COO- trifluoro acetate anion 1A'Cs
1274 CF3COF trifluoroacetyl fluoride 1A'Cs
1275 PF6 Hexafluorophosphate neutral 2B2C2v
1276 PF6- Hexafluorophosphate ion 1A1GOh
1277 SF6 Sulfur Hexafluoride 1A1GOh
1278 SeF6 Selenium hexafluoride 1A1GOh
1279 SF5Cl sulfur chloropentafluoride 1A1C4v
1280 CF3CHF2 pentafluoroethane 1A'Cs
1281 C8H6 Calicene 1A1C2v
1282 S4N4 Tetrasulfur tetranitride   
1283 C6H5CHO benzaldehyde 1A'Cs
1284 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1285 C4F4 tetrafluorcyclobutadiene 1AGC2h
1286 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1287 CF3CF2Cl pentafluorochloroethane 1A'Cs
1288 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1289 C2Cl6 hexachloroethane 1A1gD3d
1290 C6H4Cl2 1,4-dichlorobenzene   
1291 C6H5NO nitrosobenzene 1A'Cs
1292 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1293 C9H20 Nonane 1A1C2v
1294 C(CN)4 tetracyanomethane 1A1Td
1295 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1296 C3F6 hexafluoropropene   
1297 C6H3F3 Benzene trifluoride 123 1A1C2v
1298 C8H18O 1-Octanol   
1299 C10H10 bullvalene   
1300 C6N4 Tetracyanoethylene 1AGD2h
1301 C4F6 perfluorobutadiene 1AgC2h
1302 C12H8 biphenylene 1AgD2h
1303 S2F10 disulphur decafluoride   

Species NOT done yet
count Species Name file name problem
1 D Deuterium atom d  
2 D- Deuterium atom anion d-  
3 D+ Deuterium atom cation d+  
4 D2 Deuterium diatomic d2  
5 HD Deuterium hydride hd  
6 H3+ hydrogen trimer cation h3+  
7 HeH Helium hydride heh  
8 K Potassium atom k  
9 K- Potassium atom anion k-  
10 K+ Potassium atom cation k+  
11 Cu Copper atom cu  
12 Cu- Copper atom anion cu-  
13 Cu+ Copper atom cation cu+  
14 NaH- sodium hydride anion nah-  
15 KH Potassium hydride kh  
16 KH+ Potassium hydrogen cation kh+  
17 CuH Copper monohydride cuh  
18 Ca Calcium atom ca  
19 Ca- Calcium atom anion ca-  
20 Ca+ Calcium atom cation ca+  
21 Zn Zinc atom zn  
22 Zn- Zinc atom anion zn-  
23 Zn+ Zinc atom cation zn+  
24 BeH- berylium monohydride anion beh-  
25 BeH+ beryllium monohydride cation beh+  
26 MgH- magnesium monohydride anion mgh-  
27 MgH+ magnesium monohydride cation mgh+  
28 ZnH Zinc monohydride znh  
29 CaH2 Calcium Hydride cah2  
30 ZnH2 Zinc hydride znh2  
31 BH- boron monohydride anion bh-  
32 BH+ boron monohydride cation bh+  
33 AlH aluminum monohydride alh  
34 AlH- aluminum monohydride anion alh-  
35 AlH+ aluminum monohydride cation alh+  
36 BH2 boron dihydride bh2  
37 AlH2 aluminum dihydride alh2  
38 AlH2- aluminum dihydride anion alh2-  
39 AlH2+ aluminum dihydride cation alh2+  
40 BH3- boron trihydride anion bh3-  
41 AlH4- Aluminum tetrahydride anion alh4-  
42 Ti Titanium atom ti  
43 Ti- Titanium atom anion ti-  
44 Ti+ Titanium atom cation ti+  
45 Sn Tin atom sn  
46 Sn+ Tin cation sn+  
47 CH- methylidyne anion ch-  
48 CH+ Methylidyne cation ch+  
49 SiH2- silicon dihydride anion sih2-  
50 SiH2+ silicon dihydride cation sih2+  
51 SiH3- Silyl anion sih3-  
52 SiH4+ Silane cation sih4+  
53 SnH4 Stannane snh4  
54 Sb Antimony atom sb  
55 NH Imidogen nh  
56 NH- Imidogen anion nh-  
57 NH+ imidogen cation nh+  
58 PH- phosphorus monohydride anion ph-  
59 PH+ phosphorus monohydride cation ph+  
60 SbH Antimony monohydride sbh  
61 ND2 Amidogen-d2 nd2  
62 NH2- amino anion nh2-  
63 PH2 Phosphino radical ph2  
64 PH2- Phosphino anion ph2-  
65 PH2+ Phosphino cation ph2+  
66 ND3 Ammonia-d3 nd3  
67 SbH3 Stibine sbh3  
68 Cr Chromium atom cr  
69 Te Tellurium atom te  
70 Te+ Tellurium atom cation te+  
71 DO Hydroxyl-d od  
72 DS Mercapto-d ds  
73 TeH Telluryl radical teh  
74 D2O Deuterium oxide d2o  
75 D2S Hydrogen sulfide-d2 d2s  
76 H2Te Hydrogen Telluride h2te  
77 Mn Manganese atom mn  
78 I Iodine atom iodine  
79 I- Iodine atom anion iodine-  
80 I+ Iodine atom cation iodine+  
81 DCl Hydrochloric acid-d dcl  
82 HI Hydrogen iodide hi  
83 HI+ Hydrogen iodide cation hi+  
84 H2F+ dihydrogen fluoride cation h2f+  
85 H2I+ Iodonium h2i+  
86 Fe Iron atom fe  
87 Xe Xenon atom xe  
88 NeH+ neon hydrogen cation neh+  
89 XeH+ Xenon, protonated xeh+  
90 Co Cobalt atom cobalt  
91 Ni Nickel atom ni  
92 Li2- lithium diatomic anion li2-  
93 Li2+ lithium diatomic cation li2+  
94 NaLi- lithium sodium anion lina-  
95 NaLi+ lithium sodium cation lina+  
96 LiK Lithium Potassium lik  
97 NaK Sodium Potassium nak  
98 NaK+ Sodium Potassium diatomic cation nak+  
99 K2 Potassium diatomic k2  
100 Cu2 Copper diatomic cu2  
101 Be2- Beryllium diatomic anion be2-  
102 Be2+ Beryllium diatomic cation be2+  
103 Mg2- magnesium diatomic anion mg2-  
104 Mg2+ magnesium diatomic cation mg2+  
105 B2- Boron diatomic anion b2-  
106 Al2- aluminum diatomic anion al2-  
107 Al2+ aluminum diatomic cation al2+  
108 BC- boron monocarbide anion bc-  
109 BC+ boron monocarbide cation bc+  
110 C2- carbon diatomic anion c2-  
111 SiC- silicon monocarbide anion sic-  
112 SiC+ silicon monocarbide cation sic+  
113 Si2 Silicon diatomic si2  
114 Si2- silcon diatomic anion si2-  
115 Si2+ silcon diatomic cation si2+  
116 C2H+ Ethynyl cation c2h+  
117 ZnCH2 Zinc methylene znch2  
118 CuCH3 monomethyl copper cuch3  
119 ZnCH3 Zinc monomethyl znch3  
120 CH3CH methylmethylene ch3ch  
121 CH2SiH2 silaethylene ch2sih2  
122 C2H5+ Ethyl cation c2h5+  
123 CH3SiH3 methyl silane ch3sih3  
124 BeN- Beryllium mononitride anion ben-  
125 AlN- aluminum mononitride anion aln-  
126 AlN+ aluminum mononitride cation aln+  
127 BN+ boron nitride cation bn+  
128 CN+ Cyano cation cn+  
129 CP Carbon monophosphide cp  
130 CP- carbon monophosphide anion cp-  
131 CP+ carbon monophosphide cation cp+  
132 SiN Silicon nitride sin  
133 SiN- silicon mononitride anion sin-  
134 SiN+ silicon mononitride cation sin+  
135 SiP- Silicon monophosphide anion sip-  
136 SiP+ Silicon monophosphide cation sip+  
137 TiN Titanium mononitride tin  
138 PN- phosphorus nitride anion pn-  
139 PN+ phosphorus nitride cation pn+  
140 P2- phosphorus diatomic anion p2-  
141 P2+ phosphorus diatomic cation p2+  
142 SbN Antimony nitride sbn  
143 HNB hydrogen nitrogen boron hnb  
144 HNC hydrogen isocyanide hnc  
145 HCN- Hydrogen cyanide anion hcn-  
146 HCP Phosphaethyne hcp  
147 NNH Dinitrogen monohydride nnh  
148 HPO Hydrogen phosphorus oxide hpo  
149 HPO+ Hydrogen phosphorus oxide cation hpo+  
150 H2CN+ hydrocyanonium cation h2cn+  
151 P2H4 Diphosphine p2h4  
152 CH3PH2 Methyl phosphine ch3ph2  
153 CH3NH3+ protonated methylamine ch3nh3+  
154 LiO- lithium oxide anion lio-  
155 LiO+ lithium oxide cation lio+  
156 NaO- sodium oxide anion nao-  
157 NaO+ sodium oxide cation nao+  
158 KO Potassium monoxide ko  
159 KO+ Potassium monoxide cation ko+  
160 CuO Copper Monoxide cuo  
161 BeO- Beryllium monoxide anion beo-  
162 BeS beryllium sulfide bes  
163 MgO- magnesium oxide anion mgo-  
164 MgO+ magnesium oxide cation mgo+  
165 MgS magnesium sulfide mgs  
166 MgS- magnesium sulfide anion mgs-  
167 MgS+ magnesium sulfide cation mgs+  
168 ZnO zinc monoxide zno  
169 BeS- Beryllium monosulfide anion bes-  
170 BeS+ Beryllium monosulfide cation bes+  
171 BO- boron monoxide anion bo-  
172 AlO Aluminum monoxide alo  
173 AlO- Aluminum monoxide anion alo-  
174 AlO+ aluminum monoxide cation alo+  
175 BS boron sulfide bs  
176 BS- boron monosulfide anion bs-  
177 BS+ boron monosulfide cation bs+  
178 AlS Aluminum sulfide als  
179 AlS- aluminum monosulfide anion als-  
180 AlS+ aluminum monosulfide cation als+  
181 BO+ boron monoxide cation bo+  
182 CS carbon monosulfide cs  
183 CS- carbon monosulfide anion cs-  
184 CS+ carbon monosulfide cation cs+  
185 SiO- silicon monoxide anion sio-  
186 SiO+ silicon monoxide cation sio+  
187 SiS- silicon monosulfide anion sis-  
188 SiS+ silicon monosulfide cation sis+  
189 CSe- Carbon monoselenide anion cse-  
190 CSe+ Carbon monoselenide cation cse+  
191 NS+ nitrogen sulfide cation ns+  
192 PO- phosphorus monoxide anion po-  
193 PO+ phosphorus monoxide cation po+  
194 PS- phosphorus monosulfide anion ps-  
195 PS+ phosphorus monosulfide cation ps+  
196 SO- sulfur monoxide anion so-  
197 S2- sulfur diatomic anion s2-  
198 S2+ sulfur diatomic cation s2+  
199 SeO- selenium monoxide anion seo-  
200 SeO+ selenium monoxide cation seo+  
201 SeS- selenium monosulfide anion ses-  
202 SeS+ selenium monosulfide cation ses+  
203 TeO Tellurium monoxide teo  
204 Se2- selenium diatomic anion se2-  
205 Se2+ selenium diatomic cation se2+  
206 Te2 Tellurium diatomic te2  
207 NaOH sodium hydroxide naoh  
208 KOH Potassium hydroxide koh  
209 MgOH magnesium hydroxide mgoh  
210 CaOH Calcium monohydroxide caoh  
211 HCS Thioformyl radical hcs  
212 HCS- Thioformyl anion hcs-  
213 HCS+ Thioformyl cation hcs+  
214 HNO- Nitrosyl hydride anion hno-  
215 HO2- Hydroperoxy anion ho2-  
216 CH3O Methoxy radical ch3o  
217 CH3S thiomethoxy ch3s  
218 CH3SeH Methane selenol ch3seh  
219 H2ONH3 Water Ammonia Dimer h2onh3  
220 LiCl- lithium chloride anion licl-  
221 LiCl+ lithium chloride cation licl+  
222 NaF- sodium fluoride anion naf-  
223 KF Potassium Fluoride kf  
224 NaCl- sodium chloride anion nacl-  
225 NaCl+ sodium chloride cation nacl+  
226 KCl Potassium Chloride kcl  
227 CuF Copper monofluoride cuf  
228 LiBr- lithium bromide anion libr-  
229 LiBr+ lithium bromide cation libr+  
230 CuCl Copper monochloride cucl  
231 NaBr Sodium Bromide nabr  
232 NaBr- sodium bromide anion nabr-  
233 NaBr+ sodium bromide cation nabr+  
234 KBr Potassium Bromide kbr  
235 LiI Lithium Iodide lii  
236 NaI Sodium Iodide nai  
237 KI Potassium Iodide ki  
238 LiF- lithium fluoride anion lif-  
239 BeF Beryllium monofluoride bef  
240 BeF+ Beryllium monofluoride cation bef+  
241 MgF Magnesium monofluoride mgf  
242 MgF- magnesium fluoride anion mgf-  
243 CaF Calcium monofluoride caf  
244 MgCl magnesium monochloride mgcl  
245 MgCl- magnesium monochloride anion mgcl-  
246 MgCl+ magnesium monochloride cation mgcl+  
247 CaCl calcium monochloride cacl  
248 ZnF- Zinc monofluoride anion znf-  
249 ZnF+ Zinc monofluoride cation znf+  
250 ZnCl Zinc monochloride zncl  
251 BeCl- beryllium monochloride anion becl-  
252 BF- Boron monofluoride anion bf-  
253 BF+ Boron monofluoride cation bf+  
254 AlF- Aluminum monofluoride anion alf-  
255 AlF+ Aluminum monofluoride cation alf+  
256 BCl boron monochloride bcl  
257 BCl- boron monochloride anion bcl-  
258 BCl+ boron monochloride cation bcl+  
259 AlCl- aluminum monochloride anion alcl-  
260 AlCl+ aluminum monochloride cation alcl+  
261 AlI Aluminum monoiodide ali  
262 CF- carbon monofluoride anion cf-  
263 CF+ carbon monofluoride cation cf+  
264 CCl carbon monochloride ccl  
265 CCl- carbon monochloride anion ccl-  
266 CCl+ carbon monochloride cation ccl+  
267 SiCl- silicon monochloride anion sicl-  
268 SiCl+ silicon monochloride cation sicl+  
269 NF- nitrogen monofluorine anion nf-  
270 NF+ nitrogen monofluoirde cation nf+  
271 NCl- nitrogen monochloride anion ncl-  
272 NCl+ nitrogen monochloride cation ncl+  
273 PF phosphorus monofluoride pf  
274 PF- phosphorus monofluoride anion pf-  
275 PF+ phosphorus monofluoride cation pf+  
276 PCl phosphorus chloride pcl  
277 PCl- phosphorus monochloride anion pcl-  
278 PCl+ phosphorus monochloride cation pcl+  
279 SbF Antimony monofluoride sbf  
280 SbCl Antimony monochloride sbcl  
281 FO- flourine oxide anion fo-  
282 FO+ fluorine monoxide cation fo+  
283 ClO- chlorine monoxide anion clo-  
284 SF- sulfur monofluoride anion sf-  
285 SCl- sulfur monochloride anion scl-  
286 IO Iodine monoxide io  
287 ClF- clorine monofluoride anion clf-  
288 BrF- bromine fluoride anion brf-  
289 BrF+ bromine fluoride cation brf+  
290 BrCl- bromine chloride anion brcl-  
291 BrCl+ bromine chloride cation brcl+  
292 IF Iodine monofluoride if  
293 ICl Iodine monochloride icl  
294 IBr Iodine monobromide ibr  
295 I2 Iodine diatomic i2  
296 I2+ Iodine diatomic cation i2+  
297 DOCl Hypochlorous acid-d docl  
298 HOI Hypoiodous acid hoi  
299 FHF Hydrogen difluoride fhf  
300 NH2F monofluoroamine nh2f  
301 H2F2 Hydrogen fluoride dimer h2f2  
302 CH3Cl+ Methyl chloride cation ch3cl+  
303 CH3I methyl iodide ch3i  
304 SiH3I Silyl Iodide sih3i  
305 C3+ carbon trimer cation c3+  
306 C3H3 Propargyl radical propargyl  
307 C3H3- Propargyl anion c3h3-  
308 C3H3+ cyclopropenyl cation cpr+  
309 C3H3+ Propargyl cation c3h3+  
310 Zn(CH3)2 dimethyl zinc dmz  
311 SiH2(CH3)2 dimethylsilane dms  
312 KCN Potassium cyanide kcn  
313 CuCN Copper cyanide cucn  
314 N3- azide anion n3-  
315 HCNN diazomethyl radical hcnn  
316 CH2N2 diazirine ch2n2  
317 CH3NC methyl isocyanide ch3nc  
318 NHCHNH2 aminomethanimine cn2h4  
319 C2H5N Aziridine c2h5n  
320 CH2CHNH2 aminoethene aminoethene  
321 CH2NCH3 N-methylmethanimine nmm  
322 NH2BHNH2 diaminoborane nh2bhnh2  
323 CH3NHCH3 Dimethylamine ch3nhch3  
324 NH2CH2NH3+ diaminoethane, protonated pdam  
325 CNO- fulminate cno-  
326 NCO- cyanate nco-  
327 SCN thiocyanato radical scn  
328 SCN- thiocyanide anion scn-  
329 BO2 Boron dioxide bo2  
330 N2O+ Nitrous oxide cation n2o+  
331 OCS+ Carbonyl sulfide cation cos+  
332 SiO2 silicon dioxide sio2  
333 CS2+ Carbon disulfide cation cs2+  
334 SCTe Carbon sulfide Telluride scte  
335 NO2- Nitrogen dioxide anion no2-  
336 PO2 Phosphorus dioxide po2  
337 PO2- Phosphorus dioxide anion po2-  
338 PO2+ Phosphorus dioxide cation po2+  
339 O3- Ozone anion o3-  
340 O3+ Ozone cation o3+  
341 SO2- Sulfur dioxide anion so2-  
342 SO2+ Sulfur dioxide cation so2+  
343 TeO2 Tellurium Dioxide teo2  
344 CS2H+ Carbon disulfide, protonated cs2h+  
345 HNCO Isocyanic acid hnco  
346 HOCN cyanic acid hocn  
347 HCO2- formate anion hco2-  
348 HNNO nitrosoazane hnno  
349 HOCO+ Hydrocarboxyl cation hoco+  
350 HNO2 Nitrous acid hno2  
351 HNO2+ nitrous acid cation hno2+  
352 CH2CO+ Ketene cation ch2co+  
353 HCCOH ethynol hccoh  
354 CH2O2 Dioxirane diox  
355 CH2CHO Vinyloxy radical ch2cho  
356 CH3CO Acetyl radical ch3co  
357 CH3CO- Acetyl anion ch3co-  
358 CH3CO+ acetyl cation ch3co+  
359 CHSNH2 thioformamide chsnh2  
360 CH3OO methylperoxy radical ch3oo  
361 CH3OO- methylperoxy anion ch3oo-  
362 CH3OO+ methylperoxy cation ch3oo+  
363 CH2CHOH ethenol ch2choh  
364 NH3CHO+ Formamide, N-Protonated nh3cho+  
365 CH3OOH Methyl peroxide ch3ooh  
366 H2OH2CO water formaldehyde dimer h2oh2co  
367 CH3CH2OH Ethanol etoh  
368 CH3OCH3 Dimethyl ether meome  
369 CH3OHH2O methanol water dimer ch3ohh2o  
370 H2OCH3OH water methanol dimer h2och3oh  
371 ZnF2 Zinc difluoride znf2  
372 FCN Cyanogen fluoride fcn  
373 ICN Cyanogen iodide icn  
374 MgCl2 Magnesium dichloride mgcl2  
375 ZnCl2 Zinc dichloride zncl2  
376 CaF2 Calcium difluoride caf2  
377 INO Nitrosyl iodide ino  
378 CF2- Difluoromethylene anion cf2-  
379 CF2+ Difluoromethylene cation cf2+  
380 CCl2 dichloromethylene ccl2  
381 CCl2+ dichloromethylene cation ccl2+  
382 SiCl2 Dichlorosilylene sicl2  
383 FOO Dioxygen monofluoride radical foo  
384 ClOO chloroperoxy radical cloo  
385 ClOO+ chloroperoxy cation cloo+  
386 OClO+ Chlorine dioxide cation oclo+  
387 ClS2 Sulfur chloride cls2  
388 NF2 Difluoroamino radical nf2  
389 NF2+ Difluoroamino cation nf2+  
390 F2O Difluorine monoxide f2o  
391 SF2+ sulfur difluoride cation sf2+  
392 Cl2O Dichlorine monoxide cl2o  
393 I3- triiodide i3-  
394 HCCF+ fluoroacetylene cation hccf+  
395 HFCO formyl fluoride hfco  
396 BHF2 Difluoroborane bhf2  
397 BHCl2 Borane, dichloro- bhcl2  
398 CH2FCl fluorochloromethane ch2fcl  
399 CH2FI fluoroiodomethane ch2fi  
400 CH2ClI chloroiodomethane ch2cli  
401 CH2BrI bromoiodomethane ch2bri  
402 CH2I2 Diiodomethane ch2i2  
403 CH2CHF+ fluoroethene cation ch2chf+  
404 C2H3Cl Ethene, chloro- ch2chcl  
405 C2H3Br vinyl bromide c2h3br  
406 C2H3I Vinyl iodide c2h3i  
407 C2H5F fluoroethane c2h5f  
408 CH3CH2Cl Ethyl chloride c2h5cl  
409 CH3SiFH2 fluoromethylsilane ch3sifh2  
410 C2H5I Ethyl iodide c2h5i  
411 XeF2 Xenon difluoride xef2  
412 C4+ Carbon tetramer cation c4+  
413 C2H3CCH 1-Buten-3-yne c2h3cch  
414 H2CCCCH2 Butatriene h2cccch2  
415 C4H6 1-Methylcyclopropene c3100047  
416 C4H6 Cyclobutene c822355  
417 C4H6 Methylenecyclopropane c6142730  
418 CH2CCHCH3 1,2-Butadiene butad12  
419 CH3CCCH3 2-Butyne c503173  
420 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
421 CH3CHCHCH3 2-Butene, (E)- bute2e  
422 CH3CHCHCH3 2-Butene, (Z)- bute2z  
423 B(CH3)3 trimethylborane bme3  
424 Al(CH3)3 trimethyl aluminum tma  
425 C(CH3)3 Tert-butyl radical tbutyl  
426 CH2CH(CH3)2 Isobutyl radical isobutyl  
427 CH3CHCH2CH3 2-Butyl radical butyl2  
428 CH3CH(CH3)CH3 Isobutane isobutane  
429 SiH(CH3)3 trimethylsilane trimsi  
430 C2N2+ Cyanogen cation c2n2+  
431 HCCCN Cyanoacetylene hcccn  
432 C3H3N acrylonitrile ch2chcn  
433 C3H7N Cyclopropylamine cpram  
434 C3H7N Azetidine azet  
435 C2H8N2 Ethylenediamine ethdiam  
436 CH3NHNHCH3 dimethyl hydrazine dmh  
437 CH3CH(NH2)CH3 2-Propanamine pram2  
438 N(CH3)3 Trimethylamine trimeam  
439 As(CH3)3 trimethyl arsine tmas  
440 Li2O2 dilithium dioxide li2o2  
441 Na2O2 disodium dioxide na2o2  
442 K2O2 dipotassium dioxide k2o2  
443 B2O2 Diboron dioxide b2o2  
444 CO3 Carbon trioxide co3  
445 CO3-- carbonate co3--  
446 NO3 Nitrogen trioxide no3  
447 SO3- Sulfur trioxide anion so3-  
448 SO3+ Sulfur trioxide cation so3+  
449 TeO3 Tellurium trioxide teo3  
450 HCO3- bicarbonate anion hco3-  
451 C2H2CO cyclopropenone c2h2co  
452 HCCCHO 2-propynal hcccho  
453 C2H2O2+ Ethanedial cation c2h2o2+  
454 H2CS3 thiocarbonic acid h2cs3  
455 C2H3NO Nitrosoethylene c2h3no  
456 CH3COO- acetate anion ch3coo-  
457 CH3ONO Methyl nitrite ch3ono  
458 H3BO3 Boric acid h3bo3  
459 C3H4O 2-Propyn-1-ol c107197  
460 C3H4O allenol c9000071  
461 C3H4O Cyclopropanone cpone  
462 C3H4O Methylketene c6004440  
463 NH2CONH2+ Urea cation urea+  
464 NH2CSNH2 Thiourea thiourea  
465 C2H4O2 1,3-dioxetane c2h4o2  
466 CH3COOH Acetic acid ch3cooh  
467 CH3OCHO methyl formate ch3ocho  
468 CHOCH2OH hydroxy acetaldehyde haa  
469 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
470 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
471 HCOOHH2O Formic acid water dimer hcoohh2o  
472 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
473 CH3CONH2 Acetamide acetamide  
474 C3H6O Propylene oxide prox  
475 CH3COCH3 Acetone acetone  
476 C3H6S Thietane thietane  
477 C3H6S Thiirane, methyl- methiirane  
478 C2H6O2 1,2-Ethanediol ethdiol  
479 CH3OOCH3 dimethylperoxide dmp  
480 CH3SOCH3 Dimethyl sulfoxide dmso  
481 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
482 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
483 CH3COHCH3+ acetone, protonated acetoneh+  
484 CH3CHOHCH3 Isopropyl alcohol isoproh  
485 C3H7SH 1-Propanethiol prsh  
486 CH3CHSHCH3 2-Propanethiol isoprsh  
487 CH3SCH2CH3 Ethane, (methylthio)- etsme  
488 H2OCH3OCH3 water dimethylether dimer h2och3och3  
489 Na2F2 Sodium Fluoride Dimer na2f2  
490 Na2Cl2 Disodium dichloride na2cl2  
491 C2F2 difluoroacetylene c2f2  
492 C2Cl2 dichloroacetylene c2cl2  
493 C2Cl2+ dichloroacetylene cation c2cl2+  
494 ClNO2 Nitryl chloride clno2  
495 N2F2 (Z)-Difluorodiazene n2f2_z  
496 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
497 CCl2O Phosgene cl2co  
498 AlF2Cl Aluminum chloride difluoride alclf2  
499 AlFCl2 Aluminum dichloride fluoride alcl2f  
500 AlCl3 Aluminum trichloride alcl3  
501 AlBr3 Aluminum Bromide albr3  
502 ClO3 Chlorine trioxide clo3  
503 ClO3- chlorate anion clo3-  
504 BrO3- Bromate anion bro3-  
505 CF3 Trifluoromethyl radical cf3  
506 CCl3 Trichloromethyl radical ccl3  
507 CCl3- Trichloromethyl anion ccl3-  
508 CCl3+ Trichloromethyl cation ccl3+  
509 SiCl3 trichlorosilyl radical sicl3  
510 SiCl3+ trichlorosilyl cation sicl3+  
511 FSSF Difluorodisulfane fssf  
512 S2F2 Thio-thionyl fluoride s2f2  
513 SOCl2 thionyl chloride socl2  
514 SeOCl2 selenium oxychloride seocl2  
515 NF3+ Nitrogen trifluoride cation nf3+  
516 PF3 Phosphorus trifluoride pf3  
517 PCl3 Phosphorus trichloride pcl3  
518 SbF3 Antimony Trifluoride sbf3  
519 SbCl3 Antimony Trichloride sbcl3  
520 AsBr3 Arsenic tribromide asbr3  
521 NI3 Nitrogen triiodide ni3  
522 PI3 Phosphorus triiodide pi3  
523 ClSSCl Disulfur dichloride s2cl2  
524 BrF3 Bromine trifluoride brf3  
525 IF3 iodone trifluoride if3  
526 CHF2Cl difluorochloromethane chf2cl  
527 CHFCl2 fluorodichloromethane chfcl2  
528 CHCl3 Chloroform chcl3  
529 SiHCl3 Trichlorosilane sihcl3  
530 CHF2I difluoroiodomethane chf2i  
531 CHFClI fluorochloroiodomethane chfcli  
532 CHCl2I dichloroiodomethane chcl2i  
533 CHBr3 bromoform chbr3  
534 CHI3 Iodoform chi3  
535 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
536 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
537 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
538 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
539 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
540 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
541 C2H2Br2 1,1-dibromoethene c2h2br2  
542 CH2FCHO Fluoroacetaldehyde ch2fcho  
543 CH3COF Acetyl fluoride ch3cof  
544 CH3COCl Acetyl Chloride ch3cocl  
545 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
546 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
547 CH2CFCH3 2-fluoropropene 2fpro  
548 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
549 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
550 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
551 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
552 C3H9O+ trimethyl oxonium cation c3h9o+  
553 C5H5- cylopentadienyl anion c5h5-  
554 C5H6 1,3-Cyclopentadiene c542927  
555 C5H6 1-Buten-3-yne, 2-methyl- c78808  
556 C5H6 3-Penten-1-yne, (E)- c2004695  
557 C5H6 3-Penten-1-yne, (Z)- c1574409  
558 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
559 C5H6 Cyclopropylacetylene c6746947  
560 C5H7 1,3-pentadienyl radical pdyl  
561 C5H8 1,2-Butadiene, 3-methyl- c598254  
562 C5H8 1,2-Pentadiene c591957  
563 C5H8 1,3-Butadiene, 2-methyl- c78795  
564 C5H8 1,3-Pentadiene, (E)- c2004708  
565 C5H8 1,3-Pentadiene, (Z)- c1574410  
566 C5H8 1,4-Pentadiene c591935  
567 C5H8 2,3-Pentadiene c591968  
568 C5H8 Cyclobutane, methylene- c1120565  
569 C5H8 Cyclopentene c142290  
570 CH3CCCH2CH3 2-Pentyne 2pentyne  
571 C5H10 1-Butene, 2-methyl- c563462  
572 C5H10 2-Butene, 2-methyl- c513359  
573 C5H10 2-Pentene, (E)- c646048  
574 C5H10 2-Pentene, (Z)- c627203  
575 C5H10 Cyclopentane c287923  
576 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
577 CH2CHCH2CH2CH3 1-pentene pentene  
578 C5H11 2-Methylbut-2-yl radical c4348350  
579 C5H12 Butane, 2-methyl- buta2  
580 C5H12 Pentane pentane  
581 C5H12 Propane, 2,2-dimethyl- neopentane  
582 Si(CH3)4 tetramethylsilane tms  
583 N2O3 Dinitrogen trioxide n2o3  
584 C3H2N2 Malononitrile c3h2n2  
585 C2H3N3 1H-1,2,4-Triazole c288880  
586 C3H4N2 1H-Pyrazole 1hpyraz  
587 C4H5N (E)-2-Butenenitrile c627269  
588 C4H5N (Z)-2-Butenenitrile c1190767  
589 C4H5N 2H-pyrrole pyrrole2  
590 C4H5N 3H-pyrrole pyrrole3  
591 C4H5N Cyclopropanecarbonitrile c5500210  
592 CH2CHCH2CN Allylcyanide ch2chch2cn  
593 C3H6N2 3-Aminopropionitrile c151188  
594 C5H8 Bicyclo[2.1.0]pentane c185944  
595 C5H8 Spiropentane c157404  
596 C4H9N Cyclobutylamine cbam  
597 C4H9N Pyrrolidine pyrrolidine  
598 C3H10N2 1,2-Diaminopropane diampr12  
599 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
600 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
601 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
602 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
603 C3O2+ Carbon suboxide cation c3o2+  
604 CaCO3 Calcium Carbonate caco3  
605 PO4--- phosphate po4---  
606 SO4-- sulfate so4--  
607 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
608 H2SO4 Sulfuric acid h2so4  
609 CH3C(O)OO acetyl peroxy radical ch3coo2  
610 CH3NO3 Methyl nitrate ch3no3  
611 C4H4O Furan furan  
612 C4H4O+ Furan cation furan+  
613 C4H4S Thiophene furans  
614 C3H4O2 β–Propiolactone beta  
615 C3H4O2 2-Propenoic acid propenoic2  
616 C3H4O2 propanedial propanedial  
617 C3H4O2 propenalol propenalol  
618 C2H4O3 trioxolane124 triox  
619 CH2CHCONH2 Acrylamide c79061  
620 CH5N3S Hydrazinecarbothioamide c79196  
621 H2NCH2COOH Glycine glycine  
622 C4H6O cis-2-butenal butenal2c  
623 C4H6O Cyclobutanone cbutone  
624 C4H6O Furan, 2,3-dihydro- furan23h  
625 C4H6O Furan, 2,5-dihydro- furan25h  
626 CH2CHOCHCH2 Vinyl ether vinylether  
627 CHOCHCHCH3 2-Butenal butenal2  
628 C4H6S Thiophene, 2,3-dihydro- thiop23h  
629 C4H6S Thiophene, 2,5-dihydro- thiop25h  
630 C2H6N2O Urea, methyl- c598505  
631 C3H6O2 1,3-Dioxolane dioxolane  
632 CH3CH2COOH Propanoic Acid propanoic  
633 CH3COOCH3 methyl acetate aame  
634 CH3SSSCH3 dimethyl trisulfide c2h6s3  
635 C3H7NO dimethylformamide dmf  
636 C3H7NO Propanamide propanam  
637 C2H3OC2H5 Ethene, ethoxy- c109922  
638 C4H8O Cyclobutanol c2919235  
639 C4H8O Furan, tetrahydro- thf  
640 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
641 CH3COCH2CH3 2-Butanone buta2one  
642 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
643 CHOCH2CH2CH3 Butanal butanal  
644 C3H8O2 1,3-Propanediol c504632  
645 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
646 C3H8O2 Methane, dimethoxy- c109875  
647 C3H8O2 Propylene glycol c57556  
648 C3H8S2 1,3-Propanedithiol c109808  
649 C4H10O 1-Butanol butanol1  
650 C4H10O 1-Propanol, 2-methyl- c78831  
651 C4H10O 2-Butanol, (.+/-.)- butanol2  
652 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
653 C4H10O Ethoxy ethane etoet  
654 C4H10O Propane, 2-methoxy- c598538  
655 C4H10O+ 1-Butanol cation butanol1+  
656 C2H5SC2H5 Diethyl sulfide etset  
657 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
658 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
659 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
660 FNO3 Fluorine nitrate fno3  
661 TiCl4 Titanium tetrachloride ticl4  
662 ClO4- perchlorate anion clo4-  
663 BF4- tetrafluoroboron anion bf4-  
664 ClFO3 Perchloryl fluoride clfo3  
665 SO2Cl2 Sulfuryl chloride so2cl2  
666 F3NO Nitrogen trifluoride oxide f3no  
667 F3PO Phosphoryl fluoride pf3o  
668 Cl3PO Phosphoryl chloride pcl3o  
669 CF4 Carbon tetrafluoride cf4  
670 SiF4 Silicon tetrafluoride sif4  
671 CFCl3 Trichloromonofluoromethane cfcl3  
672 CCl4 Carbon tetrachloride ccl4  
673 CCl4+ Carbon tetrachloride cation ccl4+  
674 SiCl4 Silane, tetrachloro- sicl4  
675 CF3I trifluoroiodomethane cf3i  
676 CCl3I trichloroiodomethane ccl3i  
677 CFClBrI fluorochlorobromoiodomethane cfclbri  
678 CF2I2 difluorodiiodomethane cf2i2  
679 CCl2I2 dichlorodiiodomethane ccl2i2  
680 CBr3I tribromoiododmethane cbr3i  
681 GeBr4 Germanium tetrabromide gebr4  
682 CI4 tetraiodomethane ci4  
683 SiI4 silicon tetraiodide sii4  
684 C2HF3 Trifluoroethylene c2hf3  
685 C2HF3+ Trifluoroethylene cation c2hf3+  
686 CHClCCl2 Trichloroethylene chclccl2  
687 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
688 HSO3F Fluorosulfonic acid hso3f  
689 CHClCCHCl 1,3-dichloroallene chclcchcl  
690 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
691 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
692 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
693 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
694 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
695 NH3BCl3 Amminetrichloroboron nh3bcl3  
696 C3H5ClO Oxirane, (chloromethyl)- c106898  
697 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
698 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
699 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
700 CH3CCl2CH3 Propane, 2,2-dichloro- prdicl22  
701 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
702 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
703 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
704 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
705 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
706 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
707 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
708 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
709 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
710 C4H9F 1-fluorobutane butaf1  
711 CH3CHFCH2CH3 2-fluorobutane butaf2  
712 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
713 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
714 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
715 XeF4 Xenon tetrafluoride xef4  
716 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
717 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
718 C6H4 Benzyne benzyne  
719 C6H5 phenyl phenyl  
720 C6H6 2,4-Hexadiyne hexadiyne  
721 C6H6 3,4-Dimethylenecyclobutene cb34m  
722 C6H6+ Benzene cation c6h6+  
723 C6H8 (E)-hexa-1,3,5-triene c821078  
724 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
725 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
726 C6H8 1,3-Cyclohexadiene cyhexadiene13  
727 C6H8 1,4-Cyclohexadiene cyhexadiene14  
728 C6H8 3-Methylenecyclopentene c930267  
729 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
730 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
731 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
732 C6H10 1,3-Hexadiene, (E)- hexdi13e  
733 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
734 C6H10 1,4-Hexadiene, (E)- hexdi14t  
735 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
736 C6H10 1-Butyne, 3,3-dimethyl- c917920  
737 C6H10 1-Hexyne hexyne1  
738 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
739 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
740 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
741 C6H10 2-Hexyne c764352  
742 C6H10 cyclohexene cyclohexene  
743 C6H10 Cyclopentene, 1-methyl- c693890  
744 C6H10 Cyclopentene, 3-methyl- c1120623  
745 C6H10 Cyclopentene, 4-methyl- c1759815  
746 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
747 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
748 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
749 C6H12 (E)-2-Hexene e2hexene  
750 C6H12 (E)-3-methylpent-2-ene c616126  
751 C6H12 (Z)-3-methylpent-2-ene c922623  
752 C6H12 2,3-dimethyl-but-2-ene tmeet  
753 C6H12 3-methylenepentane c760214  
754 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
755 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
756 C6H12 Cyclohexane cyclohexane  
757 C6H12 Cyclopentane, methyl- c96377  
758 C6H12 Ethylcyclobutane c4806615  
759 C6H14 Butane, 2,2-dimethyl- buta22  
760 C6H14 Butane, 2,3-dimethyl- buta23  
761 C6H14 Hexane hexane  
762 C6H14 Pentane, 2-methyl- penta2  
763 C6H14 Pentane, 3-methyl- penta3  
764 C4N2 2-Butynedinitrile c4n2  
765 C2H2N4 sym-tetrazine ttz  
766 C3H3N3 1,3,5-Triazine triazine135  
767 CH3N5 5-Aminotetrazole c4418615  
768 C4H4N2 1,3-Diazine diazine13  
769 C4H4N2 Pyrazine pyrazine  
770 C4H4N2 Pyridazine pyridazine  
771 C4H4N2 Succinonitrile c110612  
772 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
773 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
774 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
775 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
776 C5H5N E-2,4-pentadienenitrile bdcn  
777 C5H5N Pyridine pyridine  
778 B3N3H6 borazine borazine  
779 C6H6 Fulvene fulvene  
780 C4H6N2 1H-Imidazole, 2-methyl- c693981  
781 C5H7N (E)-2-Pentenenitrile c26294984  
782 C5H7N (E)-3-Pentenenitrile c16529661  
783 C5H7N (Z)-2-Pentenenitrile c25899507  
784 C5H7N 1H-Pyrrole, 1-methyl- c96548  
785 C5H7N Cyclobutanecarbonitrile c4426113  
786 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
787 C5H9N Butanenitrile, 2-methyl- c18936179  
788 C5H9N Pentanenitrile c110598  
789 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
790 C6H10 Bicyclo[3.1.0]hexane c285585  
791 C5H11N Cyclopentanamine cypentam  
792 C5H11N Piperidine piper  
793 C4H12N2 1,2-Butanediamine c4426486  
794 C4H12N2 2-Methyl-1,2-propanediamine c811938  
795 Li2CO3 Lithium Carbonate li2co3  
796 C2O4-- oxalate anion c2o4  
797 N2O4 Dinitrogen tetroxide n2o4  
798 C2H3NO3 Oxamic acid oxamic  
799 C4H4O2 2(5H)-Furanone furanone  
800 C4H4O2 2-Oxetanone, 4-methylene- c674828  
801 C2H4N2O2 Oxalamide oxalamide  
802 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
803 C3H4S3 1,3-Dithiolane-2-thione c822388  
804 C2H4O4 Formic acid dimer fadimer  
805 C4H5NO 3-Methylisoxazole isox3m  
806 C4H5NO Isoxazole, 5-methyl- c5765446  
807 C4H5NS 4-Methylthiazole c693958  
808 C5H6S Thiophene, 2-methyl- c554143  
809 C5H6S Thiophene, 3-methyl- c616444  
810 C4H6O2 2,3-Butanedione c431038  
811 C4H6O2 2-Propenoic acid, methyl ester c96333  
812 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
813 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
814 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
815 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
816 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
817 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
818 C4H6OS Vinyl sulfoxide c1115157  
819 CH6N4S Carbonothioic dihydrazide thiacarb  
820 C2H6N2O2 (E)-Azodioxymethane c37765154  
821 C2H6N2O2 Dimethylnitroamine c4164287  
822 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
823 C2H6O3S Sulfurous acid, dimethyl ester c616422  
824 C4H7NO 2-Pyrrolidinone c616455  
825 C4H7NO Methacrylamide c79390  
826 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
827 HCONH2CN2H4 formamide aminomethanimine dimer d13  
828 CH3CH(CH3)ONO Isopropyl nitrite c541424  
829 CH3CH(NH2)COOH Alanine alanine  
830 CH3NHCH2COOH Sarcosine sarcosine  
831 NH2CH2CH2COOH β–alanine betaalanine  
832 NH2COOC2H5 Urethane urethane  
833 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
834 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
835 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
836 NH2CONHC2H5 Urea, ethyl- c625525  
837 C4H8O2 1,3-Dioxane dioxan13  
838 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
839 C4H8O2 1,4-Dioxane dioxan14  
840 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
841 C4H8OS s-Ethyl thioacetate c625605  
842 C3H8O3 1,2,3-Propanetriol glycerin  
843 C3H8O2S (Methylsulfonyl)ethane c594434  
844 C4H9NO Butanamide c541355  
845 C4H9NO Propanamide, 2-methyl- c563837  
846 C5H10O 2-Butanone, 3-methyl- c563804  
847 C5H10O 2H-Pyran, tetrahydro- c142687  
848 C5H10O 2-Pentanone mpk  
849 C5H10O Cyclopentanol c96413  
850 C5H10O Oxetane, 3,3-dimethyl- c6921353  
851 C5H10O Pentanal pal  
852 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
853 C5H10S 3-Ethylthio-1-propene c5296628  
854 C5H10S Cyclopentanethiol c1679078  
855 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
856 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
857 C4H10O2 1,1-Dimethoxyethane c534156  
858 C4H10O2 1,3-Butanediol budiol13  
859 C4H10O2 1,4-Butanediol budiol14  
860 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
861 C4H10OS Diethyl sulfoxide c70291  
862 C4H10S2 1,4-Butanedithiol budisl14  
863 C4H11NO Diethylhydroxylamine c3710847  
864 C5H12O 1-Butanol, 2-methyl- c137326  
865 C5H12O 1-Butanol, 3-methyl- c123513  
866 C5H12O 1-Pentanol pentanol1  
867 C5H12O 2-Butanol, 3-methyl- c598754  
868 C5H12O 2-Pentanol peol2  
869 C5H12O 3-Pentanol pentan3ol  
870 C5H12O Butane, 1-methoxy- meobu  
871 C5H12O Propane, 1-ethoxy- proet  
872 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
873 C5H12S 1-Butanethiol, 2-methyl- c1878188  
874 C5H12S 1-Butanethiol, 3-methyl- c541311  
875 C5H12S 1-Pentanethiol c110667  
876 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
877 C5H12S 2-Butanethiol, 2-methyl- c1679090  
878 C5H12S 2-Butanethiol, 3-methyl- c2084186  
879 C5H12S Butane, 1-(methylthio)- c628295  
880 C5H12S Ethyl propyl sulfide c4110503  
881 C5H12S Propane, 2-(ethylthio)- c5145993  
882 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
883 CF3CN Acetonitrile, trifluoro- cf3cn  
884 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
885 B2F4 Diboron tetrafluoride b2f4  
886 C2F4 Tetrafluoroethylene c2f4  
887 C2F4+ Tetrafluoroethylene cation c2f4+  
888 C2FCl3 fluorotrichloroethene c2fcl3  
889 C2Cl4 Tetrachloroethylene c2cl4  
890 PF5 Phosphorus pentafluoride pf5  
891 PCl5 Phosphorus pentachloride pcl5  
892 SbCl5 Antimony pentachloride sbcl5  
893 BrF5 bromine pentafluoride brf5  
894 ClF5 chlorinepentafluoride clf5  
895 IF5 pentafluoroiodine if5  
896 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- chfclchclf  
897 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
898 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
899 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
900 C4H8Cl2 1,4-Dichlorobutane c110565  
901 C4H8Cl2 Butane, 1,2-dichloro- c616217  
902 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
903 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
904 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
905 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
906 C5H11Cl Pentane, 1-chloro- pencl1  
907 C4H8O2 Butanoic acid bua  
908 C6H5CH2 benzyl radical benzyl  
909 C6H5CH3 toluene toluene  
910 C7H8 cycloheptatriene cht  
911 C7H8 Norbornadiene norbor  
912 C7H8 Quadricyclane qucy  
913 C7H12 Norbornane nor  
914 C7H16 2-methylhexane 2mhex  
915 C7H16 3-methylhexane hex3m  
916 C7H16 heptane heptane  
917 C6H7N 2-Methylpyridine mp  
918 C6H5NH2 aniline aniline  
919 C6H13N 2-Methylpiperidine pip2m  
920 C6H13N cyclohexanamine cham  
921 C6H15N triethylamine tea  
922 N2O5 Dinitrogen pentoxide n2o5  
923 C4H2O3 Maleic Anhydride malan  
924 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
925 C5H4O2 furfural furfural  
926 C6H5O phenoxy radical phenoxy  
927 C5H5NO 2(1H)-Pyridinone c72762006  
928 C5H5NO 2(3H)-Pyridinone c9000048  
929 C5H5NO 2(5H)-Pyridinone c9000037  
930 C5H5NO 2-Pyridinol c109104  
931 C5H5NO 3(2H)-Pyridinone c9000004  
932 C5H5NO 3(4H)-Pyridinone c9000026  
933 C5H5NO 3(6H)-Pyridinone c9000015  
934 C5H5NO 3-Pyridinol c109002  
935 C5H5NO 4(1H)-Pryidinone c9000060  
936 C5H5NO 4(3H)-Pryidinone c9000059  
937 C5H5NO 4-Pyridinol c626642  
938 C6H5OH phenol phenol  
939 C6H6O 2,4-Cyclohexadienone c24599573  
940 C6H5SH Benzenethiol phsh  
941 HO2CCHNH2CH2OH Serine serine  
942 C4H8O2S Sulfolane sulfolane  
943 CH(C2H3)3 trivinyl methane tvm  
944 C6H10O cyclohexanone chexo  
945 C6H12O hexanal c6h12o  
946 C6H12O Oxepane oxepane  
947 C3H7OC3H7 di-n-propyl ether propr  
948 CF3COCl trifluoroacetyl chloride cf3cocl  
949 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
950 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
951 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
952 CCl3CHCl2 pentachloroethane ccl3chcl2  
953 C6H5F Fluorobenzene bzf  
954 C6H5Cl chlorobenzene bzcl  
955 C6H5Br bromobenzene bzbr  
956 C6H5CCH phenylacetylene phac  
957 C8H6 benzocyclobutadiene bcbd  
958 C8H6 Pentalene pentalene  
959 C6H5CHCH2 Styrene styrene  
960 C8H8 cubane cubane  
961 C8H8 cyclooctatetraene cot  
962 C6H5CH2CH3 Ethylbenzene etbz  
963 CH3C6H4CH3 meta-xylene mxylene  
964 CH3C6H4CH3 paraxylene pxylene  
965 C8H14 Bicyclo[2.2.2]octane bico222  
966 C8H16 cyclooctane cyclooct  
967 (CH3)3CC(CH3)3 tetramethylbutane tmb  
968 C8H18 Octane c8h18  
969 C6H5CN phenyl cyanide phcn  
970 C6H12N2 Triethylenediamine ted  
971 C4O4-- squarate dianion c4o4--  
972 S8 Octasulfur s8  
973 C6H4O2 parabenzoquinone pbq  
974 C4H4N2O2 Uracil uracil  
975 C6H5OCH3 Anisole anisole  
976 C5H9NO2 Proline proline  
977 C6H12O2 Methyl pivalate c598981  
978 C6H12O2 Hexanoic acid hexa  
979 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
980 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
981 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
982 C2F6 hexafluoroethane c2f6  
983 IF7 Iodine heptafluoride if7  
984 C6H4F2 metadifluorobenzene mdfb  
985 C6H4F2 orthodifluorobenzene odfb  
986 C6H4F2 1,4-difluorobenzene pdfb  
987 C6H4Cl2 1,2-dichlorobenzene dcb12  
988 C6H4Cl2 1,3-dichlorobenzene dcb13  
989 C9H8 Indene indene  
990 C9H12 n-propyl benzene prbz  
991 C5H4N4 purine purine  
992 C8H7N Indole indole  
993 C3H3N3O3 cyanuric acid cyanuric  
994 C6H5NO2 Nitrobenzene c6h5no2  
995 C6H5COOH benzoic acid benzo  
996 CH3COC6H5 acetophenone acph  
997 C10H8 Azulene azu  
998 C10H8 naphthalene naph  
999 C10H16 adamantane adamantane  
1000 C6N4- tetracyanoethylene anion tcne-  
1001 C10H22 Decane decane  
1002 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
1003 C3F8 perfluoropropane c3f8  
1004 Fe(CO)5 Iron pentacarbonyl ipc  
1005 Fe(C5H5)2 ferrocene fecp2  
1006 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1007 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1008 C12H8 Acenaphthylene acenaph  
1009 C12H10 biphenyl biphenyl  
1010 C12H10 Heptalene heptalene  
1011 C6H12O6 Inositol inositol  
1012 C6F6 hexafluorobenzene c6f6  
1013 C13H10 Fluorene fluorene  
1014 C14H10 Anthracene anth  
1015 C14H10 Phenanthrene phenanthrene  
1016 C14H14 Bibenzyl bibenzyl  
1017 C12H10N2 azobenzene azobenzene  
1018 C6H5COC6H5 benzophenone benzophenone  
1019 C16H10 Pyrene pyrene  
1020 C18H12 Tetracene tetracene  
1021 C19H16 Triphenylmethane tpm  
1022 C24H12 Coronene coronene  
1023 C60 Buckminsterfullerene c60