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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) /TZVP

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count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 H2 Hydrogen diatomic 1ΣgD∞h
4 H2- hydrogen diatomic anion 2Σu+D∞h
5 H2+ Hydrogen cation 2Σg+D∞h
6 He Helium atom 1SKh
7 He Helium atom   
8 He+ Helium atom cation 2SKh
9 HeH+ Helium hydride cation 1ΣC∞v
10 He2+ helium diatomic cation 2ΣuD∞h
11 Li Lithium atom 2SKh
12 Li- Lithium atom anion 1SKh
13 Na Sodium atom 2SKh
14 K Potassium atom 2SKh
15 LiH Lithium Hydride 1ΣC∞v
16 LiH+ lithium hydride cation 2ΣC∞v
17 NaH sodium hydride 1ΣC∞v
18 NaH+ sodium hydride cation 2ΣC∞v
19 KH Potassium hydride 1ΣC∞v
20 KH+ Potassium hydrogen cation 2ΣC∞v
21 Be Beryllium atom 1SKh
22 Be+ Beryllium atom cation 2SKh
23 Mg Magnesium atom 1SKh
24 Mg+ Magnesium atom cation 2SKh
25 BeH beryllium monohydride 2ΣC∞v
26 MgH magnesium monohydride 2ΣC∞v
27 CaH Calcium monohydride 2ΣC∞v
28 CaH+ Calcium monohydride cation 2ΣC∞v
29 TiH Titanium monohydride 4ΦC∞v
30 ZnH+ Zinc, protonated   
31 BeH2 beryllium dihydride 1ΣgD∞h
32 BeH2+ Beryllium dihydride cation 2ΣC∞v
33 BeH2+ Beryllium dihydride cation 2ΣuD∞h
34 BeH2+ Beryllium dihydride cation   
35 MgH2 magnesium dihydride 1ΣgD∞h
36 B Boron atom 2PKh
37 B Boron atom 4PKh
38 B+ Boron atom cation 1SKh
39 Al Aluminum atom 2PKh
40 Al- Aluminum atom anion 3PKh
41 Al+ Aluminum atom cation 1SKh
42 Sc Scandium atom 2DKh
43 Sc+ Scandium cation 3DKh
44 Ga Gallium atom 2P 
45 Ga- Gallium atom anion 3POh
46 Ga+ Gallium atom cation 1S 
47 BH Boron monohydride 1ΣC∞v
48 BH Boron monohydride 3ΠC∞v
49 BH- boron monohydride anion 4ΣC∞v
50 ScH Scandium monohydride 1ΣC∞v
51 ScH+ Scandium monohydride cation 2ΣC∞v
52 GaH Gallium monohydride 1ΣC∞v
53 GaH+ Gallium monohydride cation 2ΣC∞v
54 BH2- boron dihydride anion 3B1C2v
55 BH2- boron dihydride anion 1A1C2v
56 BH2+ Boron dihydride cation 1ΣgD∞h
57 BH3 boron trihydride 1A1'D3h
58 BH3+ boron trihydride cation 2B2C2v
59 BH3+ boron trihydride cation  C2v
60 AlH3 aluminum trihydride 1A1'D3h
61 AlH3- aluminum trihydride anion  C3v
62 ScH3 Scandium trihydride 1A1'D3h
63 ScH3 Scandium trihydride 1A1C3v
64 GaH3 Gallium trihydride 1A1'D3h
65 BH4 borohydride 2B2C2v
66 BH4- borohydride anion 1A1Td
67 C Carbon atom 3P0Kh
68 C Carbon atom 3P1Kh
69 C- Carbon atom anion 2DKh
70 C+ Carbon atom cation 2PKh
71 Si Silicon atom 3PKh
72 Si Silicon atom 1SKh
73 Si- Silicon atom anion 4SKh
74 Si+ Silicon atom cation 2PKh
75 Ge Germanium atom 3PKh
76 Ge- Germanium anion 4SKh
77 Ge+ Germanium cation 2PKh
78 CH Methylidyne 2Π1/2C∞v
79 SiH Silylidyne 2ΠC∞v
80 SiH- silicon monohydride anion 3ΣC∞v
81 SiH+ silicon monohydride cation 1ΣC∞v
82 GeH germylidene 2ΠC∞v
83 GeH+ Germaniun monohyrdide cation 1ΣC∞v
84 CH2 Methylene 3B1C2v
85 CH2 Methylene 3ΣGD∞h
86 CH2 Methylene 1A1C2v
87 CH2- methylene anion 2B1C2v
88 CH2+ methylene cation 2A1C2v
89 CH2+ methylene cation 2ΠD∞h
90 SiH2 silicon dihydride 3B1C2v
91 GeH2 germylene 1A1C2v
92 GeH2- germylene anion 2B1C2v
93 CH3 Methyl radical 2A1D3h
94 CH3- methyl anion 1A1C3v
95 CH3+ methyl cation 1A1'D3h
96 SiH3 Silyl radical 2A1C3v
97 SiH3+ Silyl cation 1A1'D3h
98 GeH3 Germyl radical 2A1C3v
99 GeH3+ germyl cation 1A1'D3h
100 CD4 methane-d4 1A1Td
101 CH2D2 methane-d2 1A1C2v
102 CH3D methane-d 1A1C3v
103 CH4 Methane 1A1Td
104 CH4- Methane anion 2A1Td
105 CH4- Methane anion 2A1C3v
106 CHD3 methane-d3 1A1C3v
107 SiH2D2 silane-d2   
108 SiH4 Silane 1A1Td
109 GeH4 Germane 1A1Td
110 SiH5+ Silane, protonated   
111 N Nitrogen atom 4SKh
112 N Nitrogen atom 2DKh
113 N+ Nitrogen atom cation 3PKh
114 P Phosphorus atom 4SKh
115 V Vanadium atom 4FKh
116 V+ Vanadium atom cation 5DKh
117 As Arsenic atomic 4SKh
118 As- Arsenic anion 3PKh
119 As+ Arsenic cation 3PKh
120 PH phosphorus monohydride 3Σ-C∞v
121 AsH Arsenic monohydride 3ΣC∞v
122 AsH Arsenic monohydride 1ΣC∞v
123 AsH+ Arsenic monohydride cation 2ΠC∞v
124 NH2 Amino radical 2B1C2v
125 NH2+ Amino cation 3B1C2v
126 NH2+ Amino cation 1A1C2v
127 AsH2+ Arsenic dihydride cation 1A1C2v
128 NH3 Ammonia 1A1C3v
129 NH3- Ammonia anion 2A1C3v
130 NH3+ ammonia cation 2A2"D3h
131 PH3 Phosphine 1A1C3v
132 PH3+ Phosphine cation 2A1C3v
133 AsH3 Arsine 1A1C3v
134 AsH3+ Arsine cation 2A1C3v
135 AsH4+ Arsonium   
136 NH4 Ammonium radical   
137 NH4+ ammonium cation 1A1Td
138 PH4 Phosphoranyl radical   
139 PH4+ phosphonium cation   
140 O Oxygen atom 3SKh
141 O+ Oxygen atom cation 4SKh
142 S Sulfur atom 3PKh
143 S Sulfur atom   
144 S- Sulfur atom anion 2PKh
145 S+ Sulfur atom cation 4SKh
146 Se Selenium atom 3PKh
147 Se- Selenium atom anion 2PKh
148 Se+ Selenium atom cation 4SKh
149 OH Hydroxyl radical 2ΠC∞v
150 OH- hydroxide anion 1ΣC∞v
151 OH+ hydoxyl cation 3ΣC∞v
152 HS Mercapto radical 2ΠC∞v
153 HS- mercapto anion 1ΣC∞v
154 HS+ sulfur monohydride cation 3ΣC∞v
155 CrH Chromium hydride 6ΣC∞v
156 CrH+ Chromium hydride cation 5ΣC∞v
157 HSe Selenium monohydride 2ΠC∞v
158 HSe- selenium monohydride anion 1ΣC∞v
159 HSe+ selenium monohydride cation 3ΣC∞v
160 H2O Water 1A1C2v
161 H2O- water anion 2A1C2v
162 H2O- water anion 2A'Cs
163 H2O+ water cation 2B1C2v
164 HDO Water-d1 1A1C2v
165 H2S Hydrogen sulfide 1A1C2v
166 H2S- Hydrogen sulfide anion 2A'Cs
167 H2S+ Hydrogen sulfide cation 2B1C2v
168 H2Se Hydrogen selenide 1A1C2v
169 H2Se+ Hydrogen selenide cation 2B1C2v
170 H3O+ hydronium cation 1A1C3v
171 H3S+ Sulfonium cation 1A1C3v
172 H3Se+ Hydrogen Selenide, protonated 1A1C3v
173 F Fluorine atom 2PKh
174 F- Fluorine atom anion 1SKh
175 F+ Fluorine atom cation 3SKh
176 F+ Fluorine atom cation 1DKh
177 Cl Chlorine atom 2PKh
178 Cl- Chlorine atom anion 1SKh
179 Cl+ Chlorine atom cation 3PKh
180 Cl+ Chlorine atom cation 1DKh
181 Br Bromine atom 2PKh
182 Br- Bromine atom anion 1SKh
183 Br+ Bromine atom cation 3PKh
184 HF Hydrogen fluoride 1ΣC∞v
185 HF- hydrogen fluoride anion 2ΣC∞v
186 HF+ hydrogen fluoride cation 2ΠC∞v
187 HCl Hydrogen chloride 1ΣC∞v
188 HCl- hydrogen chloride anion 2ΣC∞v
189 HCl+ hydrogen chloride cation 2ΠC∞v
190 HBr hydrogen bromide 1ΣC∞v
191 HBr- hydrogen bromide anion 2ΣC∞v
192 HBr+ hydrogen bromide cation 2ΠC∞v
193 H2Cl+ dihydrogen monochloride cation 1A1C2v
194 H2Br+ protonated hydrogen bromide 2A1C2v
195 Ne Neon atom 1SKh
196 Ne Neon atom   
197 Ne+ Neon atom cation 2PKh
198 Ar Argon atom 1SKh
199 Kr Krypton atom 1SKh
200 Kr+ Krypton cation 2PKh
201 HeLi+ Helium Lithium cation   
202 NeH neon hydrogen 2ΣC∞v
203 ArH+ Argon hydride cation 1ΣC∞v
204 KrH+ Protonated Krypton 1ΣC∞v
205 H2Ar H2 Ar dimer 1ΣC∞v
206 Li2 Lithium diatomic 1ΣgD∞v
207 NaLi lithium sodium 1ΣC∞v
208 LiK Lithium Potassium 1ΣC∞v
209 Na2 Sodium diatomic 1ΣgD∞h
210 Na2- sodium diatomic anion 2ΣuD∞h
211 Na2+ sodium diatomic cation 2ΣgD∞h
212 NaK Sodium Potassium 1ΣC∞v
213 NaK+ Sodium Potassium diatomic cation 1
214 K2 Potassium diatomic 1ΣgD∞h
215 LiBe Lithium Beryllium 2ΣC∞v
216 LiMg Lithium magnesium 2ΣC∞v
217 NaBe Sodium Beryllium 2ΣC∞v
218 NaMg Sodium Magnesium 2ΣC∞v
219 Be2 Beryllium diatomic 1ΣgD∞h
220 Be2 Beryllium diatomic 3ΠgD∞h
221 BeMg Beryllium Magnesium 1ΣC∞v
222 Mg2 Magnesium diatomic 1ΣgD∞h
223 Ca2 Calcium diatomic 1ΣGD∞h
224 LiB Lithium boride 3ΠC∞v
225 LiAl Lithium Aluminum   
226 NaAl Sodium aluminum 1ΣC∞v
227 BeB Beryllium monoboride 2ΠC∞v
228 B2 Boron diatomic 3ΣgD∞h
229 B2 Boron diatomic 1ΣgD∞h
230 B2 Boron diatomic 5ΣuD∞h
231 B2+ Boron diatomic cation 2ΠD∞h
232 BAl Boron Aluminum 3ΣC∞v
233 BGa Boron Gallium 3ΣC∞v
234 AlGa Aluminum Gallium 3ΣC∞v
235 AlGa Aluminum Gallium 1ΣC∞v
236 Ga2 Gallium diatomic 3Piu 
237 HBBH Diborane(2) 3ΣGD∞h
238 LiBH4 Lithium borohydride 1A1C3v
239 B2H4 Diborane(4) D2d 1A1D2d
240 HBHHBH Diborane(4) C2V 1A1C2v
241 B2H6 Diborane 1AgD2h
242 B2H6+ Diborane cation   
243 Al2H6 dialane 1AGD2h
244 Ga2H6 digallane 1AGD2h
245 LiC Lithium Carbide 4ΣC∞v
246 BeC Beryllium Carbide 3Σ-C∞v
247 BeC Beryllium Carbide   
248 CaC Calcium monocarbide   
249 BC boron monocarbide 4Σ-C∞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 3Σg- 
255 C2+ carbon diatomic cation 4ΣgD∞h
256 SiC silicon monocarbide 3ΣC∞v
257 SiC silicon monocarbide 1ΣC∞v
258 GeC Germanium monocarbide 1ΣC∞v
259 GeC Germanium monocarbide   
260 SiGe Silicon Germanium   
261 Ge2 Germanium diatomic 3ΣgD∞h
262 C2H Ethynyl radical 2ΣC∞v
263 C2H- Ethynyl anion 1ΣC∞v
264 C2H2 Acetylene 1ΣgD∞h
265 C2H2+ acetylene cation 2ΠuD∞h
266 C2H2+ acetylene cation   
267 CCH2 vinylidene 3B2C2v
268 H2CC- vinylidene anion   
269 HCCH- acetylene anion   
270 HCCH- acetylene anion   
271 Si2H2 disilyne   
272 Si2H2 disilyne   
273 Si2H2 disilyne   
274 Si2H2 disilyne   
275 CH3Li methyl lithium 1A1C3v
276 CH2BH methyleneborane 1A1C2v
277 C2H3 vinyl 2A'Cs
278 C2H3- vinyl anion 1A'Cs
279 C2H3+ vinyl cation 1A1C2V bridging H
280 C2H3+ vinyl cation 1A1C2V HCCH2
281 C2H4 Ethylene 1AgD2h
282 C2H4- Ethylene anion 2AgC2h
283 C2H4+ Ethylene cation 2B3D2
284 Si2H4 Disilene   
285 Si2H4 Disilene   
286 Si2H4 Disilene   
287 CH3BH2 methylborane 1A'Cs
288 C2H5 Ethyl radical 2A'Cs
289 C2H5- Ethyl anion 1A'Cs
290 C2H6 Ethane 1A1gD3d
291 C2H6 Ethane 1A1'D3h
292 C2H6+ ethane cation 2BgC2h
293 Si2H6 disilane 1EuD3d
294 C2H7+ Ethane, protonated 1AC2
295 LiN Lithium Nitride 3ΣC∞v
296 LiP Lithium monophosphide   
297 LiP Lithium monophosphide   
298 BeN Beryllium mononitride 4ΣC∞v
299 BeN Beryllium mononitride 2ΠC∞v
300 BeN+ Beryllium mononitride cation 3ΣC∞v
301 BeN+ Beryllium mononitride cation 1ΣC∞v
302 MgN Magnesium Nitride   
303 MgN Magnesium Nitride   
304 BP Boron monophosphide 3ΠC∞v
305 BP Boron monophosphide 1ΣC∞v
306 AlP Aluminum monophosphide 3ΣC∞v
307 AlP Aluminum monophosphide 3ΠC∞v
308 AlP Aluminum monophosphide 1ΣC∞v
309 GaN Gallium mononitride 3ΠC∞v
310 GaN Gallium mononitride 1ΣC∞v
311 GaP Gallium monophosphide 3ΣC∞v
312 GaP Gallium monophosphide 1ΣC∞v
313 GaAs Gallium arsenide 3Π 
314 GaAs Gallium arsenide 1Σ 
315 BN boron nitride 3ΠC∞v
316 BN boron nitride 1ΣC∞v
317 CN Cyano radical 2ΣC∞v
318 CN- cyanide anion 1ΣC∞v
319 SiP Silicon monophosphide 2ΠC∞v
320 N2 Nitrogen diatomic 1ΣgD∞h
321 N2 Nitrogen diatomic   
322 N2- nitrogen diatomic anion 2ΠgD∞h
323 N2+ diatomic nitrogen cation 2ΣgD∞h
324 PN Phosphorus mononitride 1ΣC∞v
325 P2 Phosphorus diatomic 1ΣgD∞h
326 AsN Arsenic mononitride 1ΣC∞v
327 AsP Arsenic monophosphide 1ΣC∞v
328 HCN Hydrogen cyanide 1ΣC∞v
329 HCN+ hydrogen cyanide cation 2ΠC∞v
330 HNC+ hydrogen isocyanide cation   
331 HCP+ Phosphaethyne cation   
332 NNH+ Dinitrogen monohydride cation 1ΣC∞v
333 LiNH2 lithium amide   
334 HBNH Boranimine 1ΣC∞v
335 CNH2 Aminomethylidyne radical 2B2C2v
336 H2CN Dihydrogen cyanide radical 2B2C2v
337 HCNH methyleneazane 2A'CS cis
338 HCNH methyleneazane 2A'CS trans
339 H2NN Isodiazene   
340 N2H2 (E)-diazene 1AgC2h
341 N2H2 (Z)-Diazene 1A1C2v
342 N2H2+ trans-diazene cation 2AGC2h
343 CH2NH Methanimine 1A'Cs
344 CH2NH+ Methanimine cation   
345 CHNH2 aminomethylene   
346 CHNH2+ Aminocarbene cation   
347 CH2PH Phosphaethene 1A'Cs
348 BH2NH2 Boranamine   
349 CH2NH2+ methyleneamine cation 1A1C2v
350 N2H4 Hydrazine 1AC2
351 N2H4+ hydrazine cation 2AGC2h
352 CH3NH2 methyl amine 1A'Cs
353 CH3NH2+ methyl amine cation 2A'Cs
354 SiH3NH2 Silane, amino   
355 N2H5+ protonated hydrazine 1A'Cs
356 BH3PH3 borane phosphine   
357 BH3NH3 borane ammonia 1A1C3v
358 CH3NH3 methyl ammonium radical 2A1C3v
359 CH3PH3+ methyl phosphine, protonated 1A1C3v
360 NH3NH3 Ammonia Dimer 1AgC2h
361 NH3NH3 Ammonia Dimer 1A'Cs
362 N2H7+ ammonia ammonium dimer   
363 LiO lithium oxide 2ΣC∞v
364 LiS Lithium monosulfide 2ΠC∞v
365 LiS+ Lithium sulfide cation 3ΣC∞v
366 NaO sodium monoxide 2ΣC∞v
367 KO Potassium monoxide 2ΣC∞v
368 KO+ Potassium monoxide cation 3ΣC∞v
369 NaS Sodium sulfide 2ΠC∞v
370 LiSe Lithium monoselenide   
371 BeO beryllium oxide 1ΣC∞v
372 BeO+ Beryllium monoxide cation 2ΠC∞v
373 CaO Calcium monoxide 1ΣC∞v
374 CaS Calcium sulfide 1ΣC∞v
375 BO boron monoxide 2ΣC∞v
376 ScO Scandium monoxide 2ΣC∞v
377 GaO Gallium monoxide 2ΣC∞v
378 GaS Gallium monosulfide   
379 CO Carbon monoxide 1ΣC∞v
380 CO Carbon monoxide 3ΠC∞v
381 CO- carbon monoxide anion 2ΠC∞v
382 CO+ carbon monoxide cation 2ΣC∞v
383 SiO Silicon monoxide 1ΣC∞v
384 SiS silicon monosulfide 1ΣC∞v
385 TiO Titanium monoxide 3ΔC∞v
386 CSe Carbon monoselenide 1ΣC∞v
387 GeO Germanium monoxide 1ΣC∞v
388 GeO+ Germanium monoxide cation 2ΣC∞v
389 GeS Germanium monosulfide 1ΣC∞v
390 SiSe Silicon Monoselenide   
391 SiSe+ Silicon Monoselenide cation   
392 GeSe Germanium monoselenide   
393 NO Nitric oxide 2ΠC∞v
394 NO- nitric oxide anion 3ΣC∞v
395 NO+ nitric oxide cation 1ΣC∞v
396 NS Mononitrogen monosulfide 2ΠC∞v
397 NS- nitrogen sulfide anion 3ΣC∞v
398 PS phosphorus sulfide 2ΣC∞v
399 VO Vanadium monoxide 4Σ- 
400 AsS Arsenic monosulfide 2ΠC∞v
401 PSe Phosphorus monoselenide 2ΠC∞v
402 AsSe Arsenic monoselenide 2ΠC∞v
403 O2 Oxygen diatomic 3ΣgD∞h
404 O2 Oxygen diatomic 1ΔgD∞h
405 O2- oxygen diatomic anion 2ΠD∞h
406 O2-- dioxygen dianion   
407 O2+ diatomic oxygen cation 2ΠgD∞h
408 SO Sulfur monoxide 3ΣC∞v
409 SO Sulfur monoxide 1ΣC∞v
410 SO+ sulfur monoxide cation 2ΠC∞v
411 S2 Sulfur diatomic 3ΣgD∞h
412 SeO Selenium monoxide 3ΣC∞v
413 Se2 Selenium diatomic 3ΣgD∞h
414 LiOH lithium hydroxide 1ΣC∞v
415 KOH Potassium hydroxide 1ΣC∞v
416 BeOH beryllium monohydroxide 2A'Cs
417 BeOH beryllium monohydroxide 2ΣC∞v
418 HBO Boron hydride oxide 1ΣC∞v
419 HBS hydrogen boron sulfide 1ΣC∞v
420 COH Hydroxymethylidyne   
421 COH+ Carbon Monoxide, protonated 1ΣC∞v
422 HCO Formyl radical 2A'Cs
423 HCO- formyl anion 1A'Cs
424 HCO+ Formyl cation 1ΣC∞v
425 HNO Nitrosyl hydride 1A'Cs
426 HNO+ Nitrosyl hydride cation 2A'Cs
427 NOH Hydroxyimidogen 3A"Cs
428 NOH+ O-protonated nitric oxide 2A'Cs
429 HO2 Hydroperoxy radical 2A"Cs
430 HO2+ Hydroperoxy cation 3A"Cs
431 HSO+ Sulfur Monoxide, S-protonated   
432 SOH Sulfur Hydroxide   
433 SOH+ Sulfur Monoxide, protonated   
434 HS2 Thiosulfeno radical 2A"Cs
435 H2CO Formaldehyde 1A1C2v
436 H2CO- formaldehyde anion 2A'Cs
437 H2CO- formaldehyde anion   
438 H2CO+ formaldehyde cation 2B2C2v
439 HOCH hydroxycarbene 1A'CS trans
440 HOCH hydroxycarbene 1A'CS cis
441 H2CS Thioformaldehyde 1A1C2v
442 H2CS- thioformaldehyde anion   
443 H2CS- thioformaldehyde anion   
444 H2CS+ thioformaldehyde cation 2B2C2v
445 H2CSe Selenoformaldehyde   
446 H2NO nitroxide 2B1C2v
447 H2NO nitroxide 2A'Cs
448 H2O2 Hydrogen peroxide 1AC2
449 H2O2 Hydrogen peroxide 1AgC2h
450 H2O2+ Hydrogen peroxide cation 2BgC2h
451 H2O2+ Hydrogen peroxide cation 2A1C2v
452 H2OO water oxide   
453 HOSH hydrogen thioperoxide   
454 H2S2 Disulfane 1AC2
455 H2S2+ hydrogen disulfide cation 2BgC2h
456 H2Se2 hydrogen diselenide   
457 CH2OH Hydroxymethyl radical 2AC1
458 CH2OH+ hydroxymethyl cation 1A'Cs
459 CH3O- methoxy anion 1A1C3v
460 CH3O+ Methoxy cation 3A1C3v
461 H2CSH+ Thioformaldehyde, protonated 1A'Cs
462 NH2OH hydroxylamine 1A'Cs
463 NH2OH+ Hydroxylamine cation   
464 NH3O Ammonia Oxide 1A1C3v
465 H2POH Phosphinous acid 1A1'CS trans
466 H2POH Phosphinous acid 1A1'CS cis
467 H3PO Phosphine oxide 1A1C3v
468 NH2SH Thiohydroxylamine   
469 NH2SH Thiohydroxylamine   
470 NH3S sulfidoazane   
471 CH3OH Methyl alcohol 1A'Cs
472 CH3OH- Methyl alcohol anion 2A'CS eclipsed
473 CH3OH+ Methyl alcohol cation 2A"Cs
474 CH3OH+ Methyl alcohol cation 2AC1
475 CH3SH Methanethiol 1A'Cs
476 CH3SH+ Methanethiol cation 2A"Cs
477 SiH3OH silanol   
478 NH2OH2+ protonated hydroxylamine   
479 NH3OH+ N-protonated hydroxylamine   
480 H2OH2O water dimer 1A'Cs
481 CH3OH2+ Methanol, protonated 1A'Cs
482 CH3SH2+ protonated methylsulfide 1A'Cs
483 H5O2+ Dihydroxonium ion 1AC2
484 LiF lithium fluoride 1ΣC∞v
485 LiCl lithium chloride 1ΣC∞v
486 NaF sodium fluoride 1ΣC∞v
487 NaF+ sodium fluoride cation 2ΣC∞v
488 NaCl Sodium Chloride 1ΣC∞v
489 LiBr Lithium Bromide 1ΣC∞v
490 LiF+ lithium fluoride cation 2ΠC∞v
491 BeF- Beryllium monofluoride anion 1ΣC∞v
492 MgF+ magnesium fluoride cation 1ΣC∞v
493 TiCl Titanium Monochloride 4ΣC∞v
494 ZnF Zinc monofluoride 2ΣC∞v
495 CaBr Calcium monobromide   
496 BF Boron monofluoride 1ΣC∞v
497 AlF Aluminum monofluoride 1Σ+C∞v
498 AlCl Aluminum monochloride 1ΣC∞v
499 ScF Scandium monofluoride 1ΣC∞v
500 BBr Boron monobromide 1ΣC∞v
501 GaF Gallium monofluoride 1ΣC∞v
502 GaF+ Gallium monofluoride cation 2ΣC∞v
503 AlBr Aluminum monobromide   
504 GaCl Gallium monochloride 1ΣGC∞v
505 GaCl+ Gallium monochloride cation 2ΣC∞v
506 GaBr Gallium monobromide   
507 CF Fluoromethylidyne 2ΠC∞v
508 SiF silicon monofluoride 2ΠC∞v
509 SiF- silicon monofluoride anion 3ΣC∞v
510 SiF+ silicon monofluoride cation 1ΣC∞v
511 SiCl Clorosilylidyne 2ΠC∞v
512 CBr Carbon monobromide 2ΠC∞v
513 GeF Germanium monofluoride 2ΠC∞v
514 GeF+ Germanium monofluoride cation 1ΣC∞v
515 GeCl Germanium monochloride 2ΠC∞v
516 GeCl+ Germanium monochloride cation   
517 SiBr Silicon monobromide 2ΠC∞v
518 SiBr+ Silicon monobromide cation   
519 NCl nitrogen monochloride 3ΣC∞v
520 AsF Arsenic monofluoride 3ΣC∞v
521 AsF Arsenic monofluoride 1ΔC∞v
522 NBr nitrogen monobromide 3Σ-C∞v
523 AsCl Arsenic monochloride 3ΣC∞v
524 PBr Phosphorus monobromide   
525 FO Oxygen monofluoride 2ΠC∞v
526 ClO Monochlorine monoxide 2ΠC∞v
527 ClO+ chlorine monoxide cation 3ΣC∞v
528 SF Monosulfur monofluoride 2ΠC∞v
529 SF+ sulfur monofluoride cation 3ΣC∞v
530 SCl sulfur monochloride 2ΠC∞v
531 SCl+ sulfur monochloride cation 3ΣgC∞v
532 BrO Bromine monoxide 2ΠC∞v
533 BrO- Bromine monoxide anion 1ΣC∞v
534 BrO+ Bromine monoxide cation   
535 SeF Selenium monofluoride 2ΠC∞v
536 SBr Sulfur monobromide radical   
537 SBr+ Sulfur monobromide cation   
538 SeCl Selenium monochloride 2ΠC∞v
539 SeBr Selenium monobromide   
540 BrCl Bromine monochloride 1ΣC∞v
541 F2 Fluorine diatomic 1ΣgD∞h
542 F2- flourine diatomic anion 2ΣuD∞h
543 F2+ flourine diatomic cation 2ΠgD∞h
544 ClF Chlorine monofluoride 1Σ+C∞v
545 ClF+ clorine monofluoride cation 2ΠC∞v
546 Cl2 Chlorine diatomic 1ΣgD∞h
547 Cl2- chlorine diatomic anion 2ΣuD∞h
548 Cl2+ chlorine diatomic cation 2ΠgD∞h
549 BrF Bromine monofluoride 1ΣC∞v
550 Br2 Bromine diatomic 1ΣgD∞h
551 Br2- bromine diatomic anion 2ΣuD∞h
552 Br2+ bromine diatomic cation 2ΠgD∞h
553 HCF Fluoromethylene 1A'Cs
554 HCF Fluoromethylene 3A"Cs
555 HCCl Chloromethylene 1A'Cs
556 HCCl Chloromethylene 3A"Cs
557 HSiF fluorosilylene   
558 HSiCl Chlorosilylene   
559 HSiBr monobromosilylene   
560 CHBr bromomethylene 1A'Cs
561 CHBr bromomethylene 3A"Cs
562 HOF Hypofluorous acid 1A'Cs
563 HOCl hypochlorous acid 1A'Cs
564 HOCl+ hypochlorous acid cation   
565 HOBr Hypobromous acid 1A'Cs
566 HOBr+ Hypobromous acid cation 2A"Cs
567 F2H+ Fluorine, protonated 1A'Cs
568 FHF- Hydrogen difluoride anion 1ΣgD∞h
569 ClFH+ Chlorine fluoride, F-protonated   
570 FClH+ Chlorine fluoride, Cl-protonated   
571 Cl2H+ Chlorine, protonated 1A'Cs
572 CH2Br bromomethyl radical 2A'Cs
573 CH2Br bromomethyl radical   
574 CH2F fluoromethyl radical 2ACs
575 CH2F+ fluoromethyl cation   
576 CH2Cl+ chloromethyl cation   
577 CH2Cl chloromethyl radical 2A'Cs
578 CH2Cl chloromethyl radical 2B1C2v
579 NH2Cl chloramine 1A'Cs
580 CH3F+ methyl fluoride cation   
581 CD3F methylfluoride-d3 1A1C3v
582 CH3F Methyl fluoride 1A1C3v
583 CD3Cl methyl chloride d3 1A1C3v
584 CH3Cl Methyl chloride 1A1C3v
585 SiH3F monofluorosilane 1A1C3v
586 SiH3Cl chlorosilane 1A1C1
587 CH3Br methyl bromide 1A1C3v
588 GeH3F monofluorogermane   
589 GeH3Cl monochlorogermane   
590 SiH3Br bromosilane 1A1C3v
591 NH3Cl+ protonated monochloroammonia   
592 CH3ClH+ methyl chloride, protonated   
593 NH4Cl Ammonium chloride   
594 LiNe+ Lithium Neon cation   
595 Ne2+ Neon diatomic cation 2ΣuD∞h
596 Ar2 Argon diatomic 1SgD∞h
597 Ar2+ Argon diatomic cation 2ΣuD∞h
598 Li3 Lithium trimer 2B2C2v
599 Li3+ Lithium trimer cation 1A1'D3h
600 C3 carbon trimer 1ΣgD∞h
601 C3 carbon trimer 1A1C2v
602 SiC2 Silicon dicarbide   
603 C3H3 cyclopropenyl radical 2A'Cs
604 C3H4 cyclopropene 1A1C2v
605 CH2CCH2 allene 1A1D2d
606 CH3CCH propyne 1A'C3v
607 C3H5 Allyl radical 2A2C2v
608 C3H5 Allyl radical 2A"Cs
609 C3H5+ Allyl cation 1A1C2v
610 CH3CHCH 1-propenyl radical 2A'Cs
611 C3H6 Cyclopropane 1A1'D3h
612 CH2CHCH3 Propene 1A'Cs
613 C3H7 n-Propyl radical 2A"C1
614 C3H7+ cyclopropane, protonated   
615 CH3CHCH3 Isopropyl radical 2AC2
616 CH3CHCH3+ Isopropyl cation 1AC2
617 C3H8 Propane 1A1C2v
618 Si3H8 trisilane   
619 LiCN lithium cyanide 1ΣC*V LiCN
620 LiCN lithium cyanide 1A'Cs
621 LiCN lithium cyanide 1ΣC*V LiNC
622 NaCN Sodium Cyanide 1ΣC∞v
623 NaCN Sodium Cyanide 1ACs
624 NaCN Sodium Cyanide 1ΣC∞v
625 KCN Potassium cyanide 1ΣC∞v
626 KCN Potassium cyanide 1ΣC∞v
627 KCN Potassium cyanide 1A'Cs
628 ZnCN Zinc monocyanide 2ΣC∞v
629 ZnNC Zinc isocyanide 2ΣC∞v
630 AlCN Aluminum monocyanide   
631 AlNC Aluminum isocyanide   
632 CN2 3H-Diazirin-3-ylidene 1A1C2v
633 CNN Diazocarbene   
634 NCN Cyanoimidogen 3ΣgD∞h
635 NCN Cyanoimidogen 1ΣgD∞h
636 N3 azide radical 2ΠgD∞h
637 N3+ azide cation 3ΣgD∞h
638 N3+ azide cation 3ΣC∞v
639 HCCN cyanomethylene 3A"Cs
640 HCCN cyanomethylene 3ΣC∞v
641 HCCN cyanomethylene   
642 HN3 hydrogen azide 1A'Cs
643 HN3+ Hydrazoic acid cation   
644 HNCNH diiminomethane 1AC2
645 NH2CN cyanamide 1A1C2v
646 HNNNH+ 1,2-Triazadienium   
647 NH2NN+ hydrazoic acid, protonated   
648 CH3CN Acetonitrile 1A1C3v
649 CH3CN- acetonitrile anion 2EC3v
650 CH3CN- acetonitrile anion 2A'Cs
651 CHNCH2 2H-Azirine   
652 CHNHCH 1H-Azirine   
653 H2CCNH Ethenimine   
654 H2CNCH methyleneaminomethylene   
655 HCCNH2 Ethynamine   
656 HCNCH2+ 2H-Azirine cation   
657 HNCNH2+ diiminomethane, protonated 1A'Cs
658 NCNH3+ Cyanamide, protonated 1A1C3v
659 NH2CNH+ cyanamide, cn protonated   
660 NH3CN+ cyanamide, amine protonated   
661 CH2CHNH vinylazine 2A"CS cis
662 CH2CHNH vinylazine 2A"CS trans
663 CH3CHN methylmethaniminyl radical 2A'Cs
664 CH3CHNH ethanimine 1A'CS NH down
665 C2H5NH+ Protonated Aziridine 1A1C2v
666 C2H6N+ aziridine, protonated 1A1C2v
667 NH2CH2NH2 diaminomethane 1A1C2v
668 CH3CH2NH2 Ethylamine   
669 CH3PHCH3 dimethylphosphine 1A'Cs
670 (CH3)2NH2+ dimethylammonium cation 1A1C2v
671 CH3CH2NH3+ ethylamine, protonated 1A'Cs
672 Li2O dilithium oxide 1ΣgD∞h
673 Li2O+ dilithium oxide cation 2ΠD∞h
674 Li2S dilithium sulfide 1ΣGD∞h
675 Li2S dilithium sulfide 1A1C2v
676 Na2O disodium monoxide 1ΣgLinear
677 Na2O disodium monoxide 1A1C2v
678 Na2S Sodium sulfide   
679 Na2S Sodium sulfide   
680 LiO2 Lithium dioxide   
681 NaO2 Sodium superoxide   
682 CCO Dicarbon monoxide 3ΣC∞v
683 CCO Dicarbon monoxide 1ΠC∞v
684 NCO isocyanato radical 2ΠC∞v
685 N2O Nitrous oxide 1ΣC∞v
686 N2O- Nitrous oxide anion 2A'Cs
687 NNS Nitrogen sulfide 1ΣC∞v
688 PPO Phosphorus oxide phosphide 1ΣC∞v
689 CO2 Carbon dioxide 1ΣgD∞h
690 CO2+ Carbon dioxide cation 2ΠC∞v
691 OCS Carbonyl sulfide 1ΣC∞v
692 CS2 Carbon disulfide 1ΣgD∞h
693 CS2- Carbon disulfide anion 2A1C2v
694 TiO2 Titanium dioxide 1A1C2v
695 SiS2 Silicon disulfide 1ΣGD∞h
696 GeO2 Germanium dioxide 1ΣgD∞h
697 OCSe Carbonyl selenide 1ΣC∞v
698 SCSe Carbon sulfide selenide   
699 GeS2 Germanium disulfide 1ΣGD∞h
700 CSe2 Carbon diselenide 1A1D∞h
701 NO2 Nitrogen dioxide 2A1C2v
702 NO2+ Nitrogen dioxide cation 1ΣGD∞h
703 NSO sulfinyl amidogen   
704 SNO Nitrogen oxide sulfide   
705 AsO2 Aresenic dioxide 2A1C2v
706 O3 Ozone 1A1Cs
707 SO2 Sulfur dioxide 1A1C2v
708 SSO Disulfur monoxide 1A'Cs
709 S3 Sulfur trimer 1A1C2v
710 S3 Sulfur trimer   
711 S3- Sulfur trimer anion 2B1C2v
712 S3+ Sulfur trimer cation 2B2C2v
713 SeO2 Selenium dioxide 1A1C2v
714 SeO2+ Selenium dioxide cation 2A1C2v
715 HCCO ketenyl radical 2ΠC∞v
716 HCCO ketenyl radical 2A"Cs
717 HCNO fulminic acid 1ΣC∞v
718 HCNO fulminic acid 1A'Cs
719 HNCS Isothiocyanic acid   
720 HSCN thiocyanic acid 1A'Cs
721 HNNO+ Nitrous oxide, N-protonated 1A'Cs
722 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
723 HCOO formate neutral radical 2A'Cs
724 HOCO Hydrocarboxyl radical 1A'cis
725 HOCO Hydrocarboxyl radical 1A'trans
726 O3H+ protonated ozone 1A'Cs
727 O3H+ protonated ozone   
728 SO2H+ protonated sulfur dioxide 1A'Cs
729 C2H2O Oxirene 1A1C2v
730 CH2CO Ketene 1A1C2v
731 CH2CS Thioketene   
732 Be(OH)2 Beryllium hydroxide   
733 Be(OH)2 Beryllium hydroxide   
734 Mg(OH)2 Magnesium dihydroxide 1AC2
735 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
736 NH2NO Nitrosamide 1AC1
737 H2COO Dioxymethyl radical 2A'Cs
738 H2COO+ dioxymethyl cation 2A'Cs
739 HCOOH Formic acid 1A'Cs
740 HCOOH Formic acid   
741 H2O3 Hydrogen trioxide 1AC2
742 HSSSH trisulfane 1AC2
743 HSSSH trisulfane 1A'Cs
744 NaOCH3 Sodium methoxide 1A1C3v
745 CH2BOH hydroxy(methylene)borane 1A'Cs
746 BH3CO Borane carbonyl 1A1C3v
747 CH3BO Borane, methyloxo- 1A1C3v
748 CH2COH+ ketene, protonated   
749 CH2NOH formaldoxime 1A'Cs
750 CH3NO nitrosomethane 1A'Cs
751 CHONH2 formamide 1A'Planar
752 CHONH2 formamide 1ANon-Planar
753 CNOH3 1,2-oxaziridine 1AC1
754 HOCHNH hydroxymethylimine 1A'CS H all up
755 HOCHNH hydroxymethylimine 1A'CS OH down
756 HOCHNH hydroxymethylimine 1A'CS CH up
757 CHSNH2 thioformamide   
758 NHCHSH Methanimidothioic acid   
759 C2H4O Ethylene oxide 1A1C2v
760 C2H4O+ ethylene oxide cation   
761 CH3CHO Acetaldehyde 1A'Cs
762 CH3CHO+ acetaldehyde cation   
763 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
764 C2H4S Thiirane 1A1C2v
765 CH2CHSH Ethenethiol   
766 CH3CHS Thioacetaldehyde 1A'C1
767 H2CONH2+ protonated formamide 1A'Cs
768 NH2CHOH+ Formamide, O-protonated   
769 CH2(OH)2 methanediol 1AC2
770 CH3SSH Hydrogen methyl disulfide   
771 HSCH2SH Methanedithiol   
772 C2H4OH+ ethylene oxide, protonated 1A'Cs
773 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
774 CH2CH2OH 2-hydroxy ethyl radical 2AC1
775 CH3CHOH 1-hydroxy-ethyl radical 2AC1
776 CH3CHOH+ acetaldehyde, protonated 1A'Cs
777 NH2CH2OH aminomethanol   
778 CH3CH2SH ethanethiol 1A'Cs
779 CH3CH2SH ethanethiol 1AC1
780 CH3SCH3 Dimethyl sulfide 1A1C2v
781 CH3SCH3+ dimethyl sulfide cation   
782 CH3SeCH3 dimethylselenide 1A1C2v
783 CuF2 Copper difluoride 2ΠgD∞h
784 CNF iso cyanogen fluoride 1ΣC∞v
785 BrCN Cyanogen bromide 1ΣC∞v
786 FBO Boron monofluoride monoxide   
787 BeF2 Beryllium fluoride 1ΣgD∞h
788 MgF2 Magnesium fluoride 1ΣgD∞h
789 BeCl2 Beryllium chloride 1ΣgD∞h
790 CaCl2 Calcium Chloride 1ΣgD∞h
791 BeBr2 Beryllium bromide   
792 CaBr2 Calcium dibromide   
793 FCO Carbonyl fluoride 2A'Cs
794 FCO+ Carbonyl fluoride cation 1ΣC∞v
795 ClCO carbonyl monochloride 2A'Cs
796 BF2 Boron difluoride radical 2A1C2v
797 FNO Nitrosyl fluoride 1A'Cs
798 ClNO Nitrosyl chloride 1A'Cs
799 FNS Thionitrosyl fluoride 1A'Cs
800 FSN Thiazyl fluoride 1A'Cs
801 OPCl Phosphorus oxychloride   
802 CF2 Difluoromethylene 1A1D∞h
803 CFCl chlorofluoromethylene 1A'Cs
804 SiF2 Silicon difluoride 1A1C2v
805 SiF2 Silicon difluoride 3B1C2v
806 SiF2+ Silicon difluoride cation 2A1C2v
807 GeF2 Germanium difluoride 1A1C2v
808 GeCl2 Germanium dichloride 1A1C2v
809 CBr2 dibromomethylene 1A1C2v
810 CBr2 dibromomethylene 3B1C2v
811 FOO+ Fluorine dioxide cation   
812 OClO Chlorine dioxide 2B1D∞h
813 OClO- Chlorine dioxide anion 1A'Cs
814 ClSO Sulfur chloride oxide 2A"Cs
815 BrOO Bromine dioxide   
816 PF2 Phosphorus difluoride   
817 PF2+ Phosphorus difluoride cation   
818 FClO chlorosyl fluoride 1A'Cs
819 ClOF Chlorine hypofluorite 1A'Cs
820 SF2 sulfur difluoride 1A1C2v
821 SF2- sulfur difluoride anion 2A'Cs
822 SF2- sulfur difluoride anion 2ΠD∞h
823 SCl2 Sulfur dichloride 1A1C2v
824 SeF2 Selenium difluoride   
825 SeCl2 Selenium Dichloride   
826 SBr2 Sulfur dibromide   
827 SeBr2 Selenium dibromide   
828 F3- trifluoride anion 1ΣgD∞h
829 Cl3- trichloride anion 1ΣgD∞h
830 Br3- tribromide anion   
831 SFCl Sulfur chloride fluoride   
832 HCCF Fluoroacetylene 1ΣC∞v
833 HCCCl Chloroacetylene 1ΣC∞v
834 HCCBr bromoacetylene 1ΣC∞v
835 HFCO+ formyl fluoride cation 2A'Cs
836 CHCl2 dichloromethyl radical 2B1C2v
837 CHCl2 dichloromethyl radical 2A'Cs
838 CHF2 difluoromethyl radical 2ACs
839 CHF2+ difluoromethyl cation   
840 CHFCl Chlorofluoromethyl radical   
841 CHFCl+ Chlorofluoromethyl cation   
842 CHCl2+ dichloromethyl cation   
843 CHBr2 dibromomethyl radical   
844 NHF2 difluoramine   
845 NHCl2 dichloroamine   
846 CH2F2 Methane, difluoro- 1A1C2v
847 SiH2F2 difluorosilane   
848 CH2Cl2 Methylene chloride 1A1C2v
849 CH2BrF Methane, bromofluoro- 1A'Cs
850 CH2BrCl Methane, bromochloro- 1A'Cs
851 CH2Br2 dibromomethane 1A1C2v
852 SiH2Cl2 dichlorosilane 1A1C2v
853 CH3MgBr Methyl Magnesium Bromide   
854 CH2CHF Ethene, fluoro- 1A'Cs
855 CH2FOH fluoromethanol   
856 CH2CH2Cl 2-chloroethyl radical 2A'Cs
857 CHClCH3 1-chloroethyl radical 2AC1
858 C2H5Br Ethyl bromide 1A'Cs
859 KrF2 Krypton difluoride 1ΣGD∞h
860 B4H10 Tetraborane(10) 1A1C2v
861 C4 Carbon tetramer 3ΣgD∞h
862 C4 Carbon tetramer   
863 C4H2 Diacetylene 1ΣgD∞h
864 C4H2+ diacetlyene cation 2ΠgD∞h
865 C4H4 cyclobutadiene 1AgD2h
866 C4H4 Tetrahedrane   
867 CH2CHCHCH2 1,3-Butadiene 1AC2
868 CHCCH2CH3 1-Butyne 1A'Cs
869 CH3CHCHCH2 methylallyl radical 2A"Cs
870 C4H8 methylcyclopropane 1A'Cs
871 CH2CHCH2CH3 1-Butene 1AC1
872 CH3CH2CH2CH3 Butane 1AgAnti
873 CH3CH2CH2CH3 Butane 1AGauche
874 Li3N trilithium nitride 1A'D3h
875 Li3N trilithium nitride 1A1C3v
876 C2N2 Cyanogen 1ΣgD∞h
877 As4 Arsenic tetramer 1A1Td
878 HCCCN+ Cyanoacetylene cation 2ΠC∞v
879 H2CNCN cyanamide, methylene   
880 HNCCNH Ethenediimine   
881 C3H3N+ acrylonitrile cation 2A"Cs
882 CH3N3 methyl azide 1A'Cs
883 NH2CCNH2 Diaminoacetylene 1AC2
884 NH2CH2CN Aminoacetonitrile 1A'Cs
885 CH3NHN2+ methyl azide, protonated 1AC1
886 C2H5CN ethyl cyanide 1A'Cs
887 CH5N3 Guanidine 1AC1
888 C4H6 Bicyclo[1.1.0]butane 1A1C2v
889 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
890 H2NCHCHNH2 diaminoethylene   
891 CH6N3+ guanidinium 1A1'D3h
892 CH6N3+ guanidinium 1A1D3
893 CH7N3 triaminomethane   
894 C4H8 cyclobutane 1A1D2d
895 NH2CH2CH2CH3 1-Propanamine 1A'Cs
896 P(CH3)3 trimethylphosphine 1A1C3v
897 N(SiH3)3 trisilylamine   
898 (CH3)3NH+ protonated trimethyl amine   
899 C3H7NH3+ n-propylamine, protonated 1A'Cs
900 Na2O2 disodium dioxide   
901 K2O2 dipotassium dioxide   
902 C3O Tricarbon monoxide 1ΣC∞v
903 ONNO NO dimer 1Agtrans C2H
904 ONNO NO dimer 1A1cis C2V
905 S2N2 Disulfur dinitride 1AGD2h
906 CS3-- Carbonotrithioate   
907 NO3- nitrate anion 1A1'D3h
908 NO3+ nitrogen trioxide cation 1A1C2v
909 SO3 Sulfur trioxide 1A1'D3h
910 SO3-- Sulfate dianion   
911 SeO3 selenium trioxide 1A1'D3h
912 S4 Sulfur tetramer   
913 S4 Sulfur tetramer   
914 S4 Sulfur tetramer   
915 HNO3 Nitric acid 1A'Cs
916 NH2NO2 nitramide 1A'Cs
917 C3H2O Propadienal   
918 C3H2O Propadienal   
919 C2H2O2 Ethanedial 1AgC2h
920 H2NO3+ Nitric Acid, Protonated 1A1C2v
921 H2SO3 Sulfurous acid 1A'Cs
922 CH3NCO methylisocyante   
923 HOCH2CN cyanomethanol   
924 CH3NO2 Methane, nitro- 1A'Cs
925 NH2COOH Carbamic acid 1A'Cs
926 NH2COOH Carbamic acid 1AC1
927 H3AlO3 Aluminum hydroxide   
928 H3CO3+ carbonic acid, protonated 1A'C3h
929 CH2CHCHO Acrolein 1A'Cs
930 CH2CHCHO Acrolein   
931 NH2CONH2 Urea 1A'Cs
932 NH2CONH2 Urea 1A1C2v
933 NH2COOH2+ Carbamic acid, O-protonated 1AC1
934 NH3COOH+ protonated Carbamic acid 1A'Cs
935 CH3COCH2 Acetonyl radical 2A"Cs
936 CH2C(OH)NH2 1-amino vinyl alchohol   
937 CH3C(OH)=NH Ethaninidic acid   
938 CH3CHNOH Acetaldoxime 1A'CS cis
939 HCONHCH3 N-methylformamide 1A'CS cis
940 HCONHCH3 N-methylformamide 1A'CS trans
941 CH3CSNH2 Ethanethioamide   
942 CH5N2O+ urea, N-protonated 1A'Cs
943 H2NCOHNH2+ urea, protonated 1A'Cs
944 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
945 C3H5OH Cyclopropanol 1AC1
946 C3H6O 2-Propen-1-ol 1AC1
947 C3H6O Acetone enol 1A'Cs
948 C3H6O Oxetane 1A1C2v
949 C3H6O Oxetane 1A'Cs
950 CH3CH2CHO Propanal 1A'Cs
951 CH3COCH3- acetone anion 2A'Cs
952 CH3CSCH3 Thioacetone 1A1C2v
953 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
954 C3H7OH 1-Propanol   
955 CH3OC2H5 Ethane, methoxy- 1A'Cs
956 Li2F2 Lithium fluoride dimer   
957 FNO2 Nitryl fluoride 1A1C2v
958 FONO Nitrosyl hypofluorite 1A'CS cis
959 ClONO chlorine nitrite 1A'CS cis
960 CF2O Carbonic difluoride 1A1C2v
961 CF2O+ Carbonic difluoride cation   
962 Cl2CS Thiophosgene 1A1C2v
963 BF3 Borane, trifluoro- 1A'D3h
964 BF3+ boron trifluoride cation 2B2C2v
965 BF3+ boron trifluoride cation   
966 AlF3 Aluminum trifluoride 1A1'D3h
967 BClF2 Chlorodifluoroborane   
968 ScF3 Scandium trifluoride 1A1'D3h
969 BCl3 Borane, trichloro- 1A1'D3h
970 BCl3+ Boron Trichloride cation   
971 GaF3 Gallium trifluoride 1A1'D3h
972 GaCl3 Gallium trichloride 1A1'D3h
973 BBr3 Boron tribromide 1A1'D3h
974 CF3- Trifluoromethyl anion 1A1C3v
975 CF3+ Trifluoromethyl cation 1A1'D3h
976 CF2Cl difluorochloromethyl radical   
977 SiF3 Silicon trifluoride radical 2A1C3v
978 SiF3+ Silicon trifluoride cation 1A1'D3h
979 CFCl2 dichlorofluoromethyl radical   
980 CBr3 tribromomethyl radical   
981 FOOF Perfluoroperoxide 1AC2
982 ClO2F Chloryl fluoride 1A'Cs
983 F2SO Thionyl Fluoride 1A'Cs
984 ClOOCl Dichlorine dioxide 1AC2
985 SSCl2 Thiothionyl chloride   
986 NF3 Nitrogen trifluoride 1A1C3v
987 NCl3 nitrogen trichloride 1A1C3v
988 AsCl3 Arsenous trichloride 1A1C3v
989 NBr3 Nitrogen Tribromide 1A1C3v
990 PBr3 Phosphorus tribromide 1A1C3v
991 SF3 Sulfur trifluoride 2A'Cs
992 ClF3 Chlorine trifluoride 1A1'D3h
993 ClF3 Chlorine trifluoride 1A1C2v
994 HClO3 Chloric Acid 1A'Cs
995 HClO3 Chloric Acid 1AC1
996 CHF3 Methane, trifluoro- 1A1C3v
997 SiHF3 trifluorosilane   
998 CDCl3 trichloromethane-d 1A1C3v
999 CHBrF2 Methane, bromodifluoro- 1A'Cs
1000 CHFClBr fluorochlorobromomethane 1AC1
1001 CHBrCl2 Methane, bromodichloro- 1A'Cs
1002 CHBr2F dibromofluoromethane   
1003 NF3H+ protonated nitrogen trifluoride 1A1C3v
1004 AsF3H+ Arsenic trifluoride, protonated   
1005 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1006 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1007 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1008 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1009 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1010 C2H4F2 1,2-difluoroethane 1AgC2H anti
1011 C2H4F2 1,2-difluoroethane 1AC2 gauche
1012 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1013 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1014 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1015 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1016 CH2BrCH2Cl 1-bromo-2-chloroethane   
1017 CH2BrCH2Cl 1-bromo-2-chloroethane   
1018 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1019 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1020 CH2CHCH2F Allyl Fluoride   
1021 CH2CHCH2F Allyl Fluoride   
1022 CH3CHCHF trans-1-Fluoro-1-propene   
1023 CH2FCH2OH 2-fluoroethanol   
1024 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1025 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1026 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1027 CH2FCH2CH3 1-Fluoropropane   
1028 CH3CHFCH3 2-Fluoropropane 1A'Cs
1029 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1030 B5H9 pentaborane9   
1031 C5H4 pentatetraene   
1032 C5H5 cyclopentadienyl radical 2B1C2v
1033 C5H6 Propellane 1A1D3h
1034 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1035 C5H8 Bicyclo[1.1.1]pentane   
1036 C5H8 Ethenylcyclopropane 1A'Cs
1037 CH2N4 1H-Tetrazole 1A'Cs
1038 C3H3N2 imidazolyl radical 2B1C2v
1039 C3H3N2- imidizolyl anion 1A1C2v
1040 C4H4N pyrrolide radical 2A2C2v
1041 C4H4N- pyrrolide anion 1A1C2v
1042 C3H4N2 1H-Imidazole 1A'Cs
1043 C3H4N2 2H-Imidazole 1A1C2v
1044 C3H4N2 4H-Imidazole 1A'Cs
1045 C4H5N Pyrrole 1A1C2v
1046 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1047 C4H6N+ pyrrole, beta-protonated 1A'Cs
1048 C4H6N+ pyrrole, protonated 1A1C2v
1049 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1050 CH3CH2CH2CN Butanenitrile 1A'Cs
1051 NH(C2H5)2 diethylamine 1A'Cs
1052 NC4H12+ tetramethyl ammonium cation 1A1Td
1053 C3O2 Carbon suboxide 1ΣGD∞h
1054 B2O3 diboron trioxide   
1055 B2O3 diboron trioxide   
1056 MgCO3 Magnesium Carbonate 1A1C2v
1057 BeCO3 Beryllium Carbonate 1A1C2v
1058 ONONO Nitrosyl nitrite 1A1C2v
1059 HOONO2 peroxy nitric acid 1AC1
1060 HSO4- bisulfate anion 1A'Cs
1061 C3H2O2 Propiolic acid 1A'Cs
1062 CHOOCHO diformyl ether   
1063 H2SO4 Sulfuric acid 1AC1
1064 H2SeO4 Selenic acid 1AC2
1065 C3H3NO Oxazole 1A'Cs
1066 C3H3NS Thiazole   
1067 H3PO4 Phosphoric Acid 1AC3
1068 CH3COCCH 3-butyn-2-one 1A'Cs
1069 C4H4Se selenophene   
1070 C3H4O2 Methyl glyoxal 1A'Cs
1071 HOCHCCHOH allenediol 1AC2
1072 C2H4O3 1,2,3-trioxolane 1A'Cs
1073 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1074 CH3OCH2CN Methoxyacetonitrile 1AC1
1075 CH3SO2NH2 methanesulfonamide 1A'Cs
1076 CH2CHSCHCH2 Divinyl sulfide   
1077 CH3CH2COOH Propanoic Acid 1A'Cs
1078 HCOOC2H5 Ethyl formate 1A'Cs
1079 C2H6O2S Dimethyl sulfone 1A1C2v
1080 C4H8S Thiophene, tetrahydro- 1AC1
1081 C4H10O 1-Butanol 1A'Cs
1082 C4H10O Methyl propyl ether 1AC1
1083 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1084 C4H9SH 1-Butanethiol   
1085 ClONO2 Chlorine nitrate 1A'Cs
1086 BrONO2 Bromine nitrate 1A'Cs
1087 SO2F2 Sulfuryl fluoride 1A1C2v
1088 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1089 CF2Cl2 difluorodichloromethane 1A1C2v
1090 TiF4 Titanium tetrafluoride 1A1Td
1091 CF3Br Bromotrifluoromethane 1A1C3v
1092 CBrCl2F bromodichlorofluoromethane   
1093 CBr2ClF dibromochlorofluoromethane   
1094 CBr2Cl2 dibromodichloromethane 1A1C2v
1095 CFBr3 fluorotribromomethane 1A1C3v
1096 CBr3Cl tribromochloromethane 1A1C3v
1097 CBr4 Carbon tetrabromide 1A1Td
1098 SiBr4 Silicon tetrabromide 1A1Td
1099 GeBr4 Germanium tetrabromide   
1100 ClOF3 Chlorine trifluoride oxide 1A'Cs
1101 SF4 Sulfur tetrafluoride 1A1C2v
1102 SeF4 Selenium tetrafluoride   
1103 SCl4 Sulfur tetrachloride   
1104 HClO4 perchloric acid 1ACs
1105 CF3OH trifluoromethanol 1A'Cs
1106 CH2ClCCCl 1,3-dichloropropyne   
1107 CHCl2CHO dichloroacetaldehyde   
1108 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1109 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1110 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1111 SiCl3CH3 methyltrichlorosilane 1A1C3v
1112 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1113 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1114 CH2FCH2CH2F 1,3-difluoropropane   
1115 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1116 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1117 C2H2N2O Furazan   
1118 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1119 NH3BF3 Amminetrifluoroboron 1A1C3v
1120 C6H2 hexatriyne 1ΣgD∞h
1121 C6H5- phenyl anion 1A1C2v
1122 C6H6 Prismane   
1123 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1124 C6H6 Benzvalene 1A1C2v
1125 C6H6 Dewar Benzene   
1126 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1127 C6H6 Trimethylenecycopropane 1A'D3h
1128 C6H7+ benzene, protonated 1A1C2v
1129 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1130 C6H10 1,5-Hexadiene 1AgC2
1131 C6H10 3-Hexyne 1A1C2v
1132 C6H12 (E)-hex-3-ene 1AGCi
1133 C6H12 (Z)-hex-3-ene 1AC2
1134 C6H12 2,3-dimethylbut-1-ene 1A'C2
1135 C6H12 hex-1-ene 1A'Cs
1136 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1137 C4H2N2 Fumaronitrile 1AgC2h
1138 C5H6N+ Pyridinium 1A1C2v
1139 Na2CO3 Sodium Carbonate 1A1C2v
1140 MgSO4 Magnesium Sulfate 1A1C2v
1141 N2O4 Dinitrogen tetroxide 1AgD2d
1142 C3H2O3 vinylene carbonate   
1143 C2H2O4 Oxalic Acid 1AgC2h
1144 C2H4N2S2 Ethanedithioamide 1AGC2h
1145 C2H4CO3 Ethylene carbonate 1A1C2v
1146 C2H4CO3 Ethylene carbonate 1AC2
1147 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1148 C5H6O 2H-Pyran   
1149 C5H6O 3-Methylfuran 1A'Cs
1150 C5H6O Pentadienal   
1151 C4H6O2 γ–Butyrolactone 1AC1
1152 C4H6O2 Crotonic Acid 1A'Cs
1153 C3H6O3 1,3,5-Trioxane 1A1C1
1154 C3H6S3 1,3,5-Trithiane 1A1C3v
1155 C5H8O Cyclopentanone 1AC2
1156 C5H8O Methyl cyclopropyl ketone 1A'Cs
1157 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1158 C4H8O2 Ethyl acetate 1A'Cs
1159 C5H10O 2-methylbutyraldehyde 1AC1
1160 C5H10O 3-Pentanone 1A1C2v
1161 C4F2 difluorobutadiyne   
1162 ClCOClCO Oxalyl chloride 1AGC2h
1163 B2Cl4 Diboron tetrachloride 1A1D2
1164 C2ClF3 Ethene, chlorotrifluoro-   
1165 CF2CCl2 difluorodichloroethylene 1A1C2v
1166 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1167 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1168 C2Br4 tetrabromoethene   
1169 CF3OF Trifluoromethylhypofluorite 1A'Cs
1170 SiF5- silicon pentafluoride anion   
1171 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1172 SF5 Sulfur pentafluoride 2A1C4v
1173 SF5+ pentafluoro sulfur cation 1A1'D3h
1174 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1175 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1176 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1177 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1178 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1179 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1180 CF3COOH trifluoroacetic acid 1A'Cs
1181 C4H3ClO Furan, 2-chloro 1A'Cs
1182 C4H3ClO Furan,3-chloro 1A'Cs
1183 C7H7 cycloheptatrienyl radical 2A2C2v
1184 C7H7+ cycloheptatrienyl cation 1A1'D7h
1185 C7H14 cycloheptane 1AC2
1186 CH(CN)3 tricyanomethane   
1187 HN=C=C(CN)2 Dicyanoketenimine   
1188 C6H6O 2,5-Cyclohexadienone 1A1C2v
1189 C5H8O2 Acetylacetone 1AC2
1190 C7H10 Norbornene   
1191 F2CCCF2 tetrafluoroallene   
1192 CF3COO- trifluoro acetate anion 1A'Cs
1193 CF3COF trifluoroacetyl fluoride 1A'Cs
1194 PF6 Hexafluorophosphate neutral 2B2C2v
1195 PF6- Hexafluorophosphate ion 1A1GOh
1196 SF6 Sulfur Hexafluoride 1A1GOh
1197 SeF6 Selenium hexafluoride 1A1GOh
1198 SF5Cl sulfur chloropentafluoride 1A1C4v
1199 CF3CHF2 pentafluoroethane 1A'Cs
1200 C8H6 Calicene 1A1C2v
1201 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1202 S4N4 Tetrasulfur tetranitride   
1203 C6H5CHO benzaldehyde 1A'Cs
1204 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1205 C4F4 tetrafluorcyclobutadiene 1AGC2h
1206 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1207 C2Cl6 hexachloroethane 1A1gD3d
1208 C6H4Cl2 1,4-dichlorobenzene   
1209 C6H5NO nitrosobenzene 1A'Cs
1210 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1211 C9H20 Nonane 1A1C2v
1212 C(CN)4 tetracyanomethane 1A1Td
1213 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1214 C3F6 hexafluoropropene   
1215 C8H18O 1-Octanol   
1216 C10H8 Azulene 1A1C2v
1217 C10H8 naphthalene 1AgD2h
1218 C10H10 bullvalene   
1219 C4F6 perfluorobutadiene 1AgC2h
1220 Fe(CO)5 Iron pentacarbonyl 1A1C4v
1221 Fe(CO)5 Iron pentacarbonyl 1A1'D3h
1222 B12H12-- Dodecahydrododecaborate(2-)   
1223 C12H8 biphenylene 1AgD2h
1224 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 H+ Hydrogen atom cation h+  
5 D2 Deuterium diatomic d2  
6 HD Deuterium hydride hd  
7 H3+ hydrogen trimer cation h3+  
8 He- Helium atom anion he-  
9 HeH Helium hydride heh  
10 Li+ Lithium atom cation li+  
11 Na- Sodium atom anion na-  
12 Na+ Sodium atom cation na+  
13 K- Potassium atom anion k-  
14 K+ Potassium atom cation k+  
15 Cu Copper atom cu  
16 Cu- Copper atom anion cu-  
17 Cu+ Copper atom cation cu+  
18 LiH- lithium hydride anion lih-  
19 NaH- sodium hydride anion nah-  
20 CuH Copper monohydride cuh  
21 Be- Beryllium atom anion be-  
22 Mg- Magnesium atom anion mg-  
23 Ca Calcium atom ca  
24 Ca- Calcium atom anion ca-  
25 Ca+ Calcium atom cation ca+  
26 Zn Zinc atom zn  
27 Zn- Zinc atom anion zn-  
28 Zn+ Zinc atom cation zn+  
29 BeH- berylium monohydride anion beh-  
30 BeH+ beryllium monohydride cation beh+  
31 MgH- magnesium monohydride anion mgh-  
32 MgH+ magnesium monohydride cation mgh+  
33 ZnH Zinc monohydride znh  
34 CaH2 Calcium Hydride cah2  
35 ZnH2 Zinc hydride znh2  
36 B- Boron atom anion b-  
37 BH- boron monohydride anion bh-  
38 BH+ boron monohydride cation bh+  
39 AlH aluminum monohydride alh  
40 AlH- aluminum monohydride anion alh-  
41 AlH+ aluminum monohydride cation alh+  
42 BH2 boron dihydride bh2  
43 AlH2 aluminum dihydride alh2  
44 AlH2- aluminum dihydride anion alh2-  
45 AlH2+ aluminum dihydride cation alh2+  
46 BH3- boron trihydride anion bh3-  
47 AlH3+ aluminum trihydride cation alh3+  
48 AlH4- Aluminum tetrahydride anion alh4-  
49 C- Carbon atom anion c-  
50 Ti Titanium atom ti  
51 Ti- Titanium atom anion ti-  
52 Ti+ Titanium atom cation ti+  
53 Sn Tin atom sn  
54 Sn+ Tin cation sn+  
55 CH- methylidyne anion ch-  
56 CH+ Methylidyne cation ch+  
57 SiH2 silicon dihydride sih2  
58 SiH2- silicon dihydride anion sih2-  
59 SiH2+ silicon dihydride cation sih2+  
60 SiH3- Silyl anion sih3-  
61 CH4+ Methane cation ch4+  
62 SiH4+ Silane cation sih4+  
63 SnH4 Stannane snh4  
64 N- Nitrogen atom anion n-  
65 P- Phosphorus atom anion p-  
66 P+ Phosphorus atom cation p+  
67 Sb Antimony atom sb  
68 NH Imidogen nh  
69 NH- Imidogen anion nh-  
70 NH+ imidogen cation nh+  
71 PH- phosphorus monohydride anion ph-  
72 PH+ phosphorus monohydride cation ph+  
73 SbH Antimony monohydride sbh  
74 ND2 Amidogen-d2 nd2  
75 NH2- amino anion nh2-  
76 PH2 Phosphino radical ph2  
77 PH2- Phosphino anion ph2-  
78 PH2+ Phosphino cation ph2+  
79 AsH2 Arsenic dihydride ash2  
80 ND3 Ammonia-d3 nd3  
81 SbH3 Stibine sbh3  
82 O- Oxygen atom anion o-  
83 Cr Chromium atom cr  
84 Te Tellurium atom te  
85 Te+ Tellurium atom cation te+  
86 DO Hydroxyl-d od  
87 DS Mercapto-d ds  
88 TeH Telluryl radical teh  
89 D2O Deuterium oxide d2o  
90 D2S Hydrogen sulfide-d2 d2s  
91 H2Te Hydrogen Telluride h2te  
92 Mn Manganese atom mn  
93 I Iodine atom iodine  
94 I- Iodine atom anion iodine-  
95 I+ Iodine atom cation iodine+  
96 DF Hydrofluoric acid-d df  
97 DCl Hydrochloric acid-d dcl  
98 HI Hydrogen iodide hi  
99 HI+ Hydrogen iodide cation hi+  
100 H2F+ dihydrogen fluoride cation h2f+  
101 H2I+ Iodonium h2i+  
102 Ne- Neon atom anion ne-  
103 Ar- Argon atom anion ar-  
104 Ar+ Argon atom cation ar+  
105 Fe Iron atom fe  
106 Xe Xenon atom xe  
107 NeH+ neon hydrogen cation neh+  
108 XeH+ Xenon, protonated xeh+  
109 Co Cobalt atom cobalt  
110 Ni Nickel atom ni  
111 Li2- lithium diatomic anion li2-  
112 Li2+ lithium diatomic cation li2+  
113 NaLi- lithium sodium anion lina-  
114 NaLi+ lithium sodium cation lina+  
115 Cu2 Copper diatomic cu2  
116 Be2- Beryllium diatomic anion be2-  
117 Be2+ Beryllium diatomic cation be2+  
118 Mg2- magnesium diatomic anion mg2-  
119 Mg2+ magnesium diatomic cation mg2+  
120 B2- Boron diatomic anion b2-  
121 Al2 Aluminum diatomic al2  
122 Al2- aluminum diatomic anion al2-  
123 Al2+ aluminum diatomic cation al2+  
124 BC- boron monocarbide anion bc-  
125 BC+ boron monocarbide cation bc+  
126 C2- carbon diatomic anion c2-  
127 SiC- silicon monocarbide anion sic-  
128 SiC+ silicon monocarbide cation sic+  
129 Si2 Silicon diatomic si2  
130 Si2- silcon diatomic anion si2-  
131 Si2+ silcon diatomic cation si2+  
132 C2H+ Ethynyl cation c2h+  
133 ZnCH2 Zinc methylene znch2  
134 CCH2 vinylidene vinylidene  
135 CuCH3 monomethyl copper cuch3  
136 ZnCH3 Zinc monomethyl znch3  
137 CH3CH methylmethylene ch3ch  
138 CH2SiH2 silaethylene ch2sih2  
139 C2H5+ Ethyl cation c2h5+  
140 CH3SiH3 methyl silane ch3sih3  
141 GeH3CH3 methyl germane geh3ch3  
142 LiN+ Lithium Nitride cation lin+  
143 BeN- Beryllium mononitride anion ben-  
144 BN- boron nitride anion bn-  
145 AlN- aluminum mononitride anion aln-  
146 AlN+ aluminum mononitride cation aln+  
147 BN+ boron nitride cation bn+  
148 AlN Aluminum nitride aln  
149 CN+ Cyano cation cn+  
150 CP Carbon monophosphide cp  
151 CP- carbon monophosphide anion cp-  
152 CP+ carbon monophosphide cation cp+  
153 SiN Silicon nitride sin  
154 SiN- silicon mononitride anion sin-  
155 SiN+ silicon mononitride cation sin+  
156 SiP- Silicon monophosphide anion sip-  
157 SiP+ Silicon monophosphide cation sip+  
158 TiN Titanium mononitride tin  
159 PN- phosphorus nitride anion pn-  
160 PN+ phosphorus nitride cation pn+  
161 P2- phosphorus diatomic anion p2-  
162 P2+ phosphorus diatomic cation p2+  
163 SbN Antimony nitride sbn  
164 As2 Arsenic diatomic as2  
165 HNB hydrogen nitrogen boron hnb  
166 HNC hydrogen isocyanide hnc  
167 HCN- Hydrogen cyanide anion hcn-  
168 HCP Phosphaethyne hcp  
169 NNH Dinitrogen monohydride nnh  
170 HPO Hydrogen phosphorus oxide hpo  
171 HPO+ Hydrogen phosphorus oxide cation hpo+  
172 CNH2+ N-protonated hydrogen isocyanide cnh2+  
173 H2CN+ hydrocyanonium cation h2cn+  
174 HCNH+ N-protonated HCN hcnh+  
175 P2H4 Diphosphine p2h4  
176 CH3PH2 Methyl phosphine ch3ph2  
177 CH3NH3+ protonated methylamine ch3nh3+  
178 LiO- lithium oxide anion lio-  
179 LiO+ lithium oxide cation lio+  
180 NaO- sodium oxide anion nao-  
181 NaO+ sodium oxide cation nao+  
182 CuO Copper Monoxide cuo  
183 BeO- Beryllium monoxide anion beo-  
184 BeS beryllium sulfide bes  
185 MgO magnesium oxide mgo  
186 MgO- magnesium oxide anion mgo-  
187 MgO+ magnesium oxide cation mgo+  
188 MgS magnesium sulfide mgs  
189 MgS- magnesium sulfide anion mgs-  
190 MgS+ magnesium sulfide cation mgs+  
191 ZnO zinc monoxide zno  
192 ZnS Zinc sulfide zns  
193 BeS- Beryllium monosulfide anion bes-  
194 BeS+ Beryllium monosulfide cation bes+  
195 BO- boron monoxide anion bo-  
196 AlO Aluminum monoxide alo  
197 AlO- Aluminum monoxide anion alo-  
198 AlO+ aluminum monoxide cation alo+  
199 BS boron sulfide bs  
200 BS- boron monosulfide anion bs-  
201 BS+ boron monosulfide cation bs+  
202 AlS Aluminum sulfide als  
203 AlS- aluminum monosulfide anion als-  
204 AlS+ aluminum monosulfide cation als+  
205 BO+ boron monoxide cation bo+  
206 CS carbon monosulfide cs  
207 CS- carbon monosulfide anion cs-  
208 CS+ carbon monosulfide cation cs+  
209 SiO- silicon monoxide anion sio-  
210 SiO+ silicon monoxide cation sio+  
211 SiS- silicon monosulfide anion sis-  
212 SiS+ silicon monosulfide cation sis+  
213 CSe- Carbon monoselenide anion cse-  
214 CSe+ Carbon monoselenide cation cse+  
215 NS+ nitrogen sulfide cation ns+  
216 PO Phosphorus monoxide po  
217 PO- phosphorus monoxide anion po-  
218 PO+ phosphorus monoxide cation po+  
219 PS- phosphorus monosulfide anion ps-  
220 PS+ phosphorus monosulfide cation ps+  
221 AsO Arsenic monoxide aso  
222 NSe Nitrogen monoselenide nse  
223 SO- sulfur monoxide anion so-  
224 S2- sulfur diatomic anion s2-  
225 S2+ sulfur diatomic cation s2+  
226 SeO- selenium monoxide anion seo-  
227 SeO+ selenium monoxide cation seo+  
228 SeS Selenium monosulfide ses  
229 SeS- selenium monosulfide anion ses-  
230 SeS+ selenium monosulfide cation ses+  
231 TeO Tellurium monoxide teo  
232 Se2- selenium diatomic anion se2-  
233 Se2+ selenium diatomic cation se2+  
234 Te2 Tellurium diatomic te2  
235 NaOH sodium hydroxide naoh  
236 MgOH magnesium hydroxide mgoh  
237 CaOH Calcium monohydroxide caoh  
238 HCS Thioformyl radical hcs  
239 HCS- Thioformyl anion hcs-  
240 HCS+ Thioformyl cation hcs+  
241 HNO- Nitrosyl hydride anion hno-  
242 HNS Sulfur imide hns  
243 HNS- Sulfur imide anion hns-  
244 HO2- Hydroperoxy anion ho2-  
245 CH3O Methoxy radical ch3o  
246 CH3S thiomethoxy ch3s  
247 H3O2+ hydrogen peroxide, protonated h3o2+  
248 CH3SeH Methane selenol ch3seh  
249 H2ONH3 Water Ammonia Dimer h2onh3  
250 LiCl- lithium chloride anion licl-  
251 LiCl+ lithium chloride cation licl+  
252 NaF- sodium fluoride anion naf-  
253 KF Potassium Fluoride kf  
254 NaCl- sodium chloride anion nacl-  
255 NaCl+ sodium chloride cation nacl+  
256 KCl Potassium Chloride kcl  
257 CuF Copper monofluoride cuf  
258 LiBr- lithium bromide anion libr-  
259 LiBr+ lithium bromide cation libr+  
260 CuCl Copper monochloride cucl  
261 NaBr Sodium Bromide nabr  
262 NaBr- sodium bromide anion nabr-  
263 NaBr+ sodium bromide cation nabr+  
264 KBr Potassium Bromide kbr  
265 LiI Lithium Iodide lii  
266 NaI Sodium Iodide nai  
267 KI Potassium Iodide ki  
268 LiF- lithium fluoride anion lif-  
269 BeF Beryllium monofluoride bef  
270 BeF+ Beryllium monofluoride cation bef+  
271 BeCl beryllium monochloride becl  
272 MgF Magnesium monofluoride mgf  
273 MgF- magnesium fluoride anion mgf-  
274 CaF Calcium monofluoride caf  
275 MgCl magnesium monochloride mgcl  
276 MgCl- magnesium monochloride anion mgcl-  
277 MgCl+ magnesium monochloride cation mgcl+  
278 CaCl calcium monochloride cacl  
279 ZnF- Zinc monofluoride anion znf-  
280 ZnF+ Zinc monofluoride cation znf+  
281 ZnCl Zinc monochloride zncl  
282 BeCl- beryllium monochloride anion becl-  
283 BeCl+ beryllium monochloride cation becl+  
284 BF- Boron monofluoride anion bf-  
285 BF+ Boron monofluoride cation bf+  
286 AlF- Aluminum monofluoride anion alf-  
287 AlF+ Aluminum monofluoride cation alf+  
288 BCl boron monochloride bcl  
289 BCl- boron monochloride anion bcl-  
290 BCl+ boron monochloride cation bcl+  
291 AlCl- aluminum monochloride anion alcl-  
292 AlCl+ aluminum monochloride cation alcl+  
293 AlI Aluminum monoiodide ali  
294 CF- carbon monofluoride anion cf-  
295 CF+ carbon monofluoride cation cf+  
296 CCl carbon monochloride ccl  
297 CCl- carbon monochloride anion ccl-  
298 CCl+ carbon monochloride cation ccl+  
299 SiCl- silicon monochloride anion sicl-  
300 SiCl+ silicon monochloride cation sicl+  
301 NF nitrogen fluoride nf  
302 NF- nitrogen monofluorine anion nf-  
303 NF+ nitrogen monofluoirde cation nf+  
304 NCl- nitrogen monochloride anion ncl-  
305 NCl+ nitrogen monochloride cation ncl+  
306 PF phosphorus monofluoride pf  
307 PF- phosphorus monofluoride anion pf-  
308 PF+ phosphorus monofluoride cation pf+  
309 PCl phosphorus chloride pcl  
310 PCl- phosphorus monochloride anion pcl-  
311 PCl+ phosphorus monochloride cation pcl+  
312 SbF Antimony monofluoride sbf  
313 SbCl Antimony monochloride sbcl  
314 FO- flourine oxide anion fo-  
315 FO+ fluorine monoxide cation fo+  
316 ClO- chlorine monoxide anion clo-  
317 SF- sulfur monofluoride anion sf-  
318 SCl- sulfur monochloride anion scl-  
319 IO Iodine monoxide io  
320 ClF- clorine monofluoride anion clf-  
321 BrF- bromine fluoride anion brf-  
322 BrF+ bromine fluoride cation brf+  
323 BrCl- bromine chloride anion brcl-  
324 BrCl+ bromine chloride cation brcl+  
325 IF Iodine monofluoride if  
326 ICl Iodine monochloride icl  
327 IBr Iodine monobromide ibr  
328 I2 Iodine diatomic i2  
329 I2+ Iodine diatomic cation i2+  
330 DOCl Hypochlorous acid-d docl  
331 HOI Hypoiodous acid hoi  
332 FHF Hydrogen difluoride fhf  
333 NH2F monofluoroamine nh2f  
334 H2F2 Hydrogen fluoride dimer h2f2  
335 CH3Cl+ Methyl chloride cation ch3cl+  
336 CH3I methyl iodide ch3i  
337 SiH3I Silyl Iodide sih3i  
338 Ne2 Neon diatomic ne2  
339 C3+ carbon trimer cation c3+  
340 C3H3 Propargyl radical propargyl  
341 C3H3- Propargyl anion c3h3-  
342 C3H3+ cyclopropenyl cation cpr+  
343 C3H3+ Propargyl cation c3h3+  
344 Zn(CH3)2 dimethyl zinc dmz  
345 SiH2(CH3)2 dimethylsilane dms  
346 CuCN Copper cyanide cucn  
347 N3- azide anion n3-  
348 HCNN diazomethyl radical hcnn  
349 CH2N2 diazirine ch2n2  
350 CH2NN diazomethane ch2nn  
351 CH3CN+ Acetonitrile cation ch3cn+  
352 CH3NC methyl isocyanide ch3nc  
353 NHCHNH2 aminomethanimine cn2h4  
354 C2H5N Aziridine c2h5n  
355 CH2CHNH2 aminoethene aminoethene  
356 CH2NCH3 N-methylmethanimine nmm  
357 NH2BHNH2 diaminoborane nh2bhnh2  
358 CH3NHCH3 Dimethylamine ch3nhch3  
359 NH2CH2NH3+ diaminoethane, protonated pdam  
360 CNO- fulminate cno-  
361 NCO- cyanate nco-  
362 SCN thiocyanato radical scn  
363 SCN- thiocyanide anion scn-  
364 BO2 Boron dioxide bo2  
365 BO2- Boron dioxide anion bo2-  
366 BO2+ Boron dioxide cation bo2+  
367 N2O+ Nitrous oxide cation n2o+  
368 CO2- Carbon dioxide anion co2-  
369 OCS+ Carbonyl sulfide cation cos+  
370 SiO2 silicon dioxide sio2  
371 CS2+ Carbon disulfide cation cs2+  
372 SCTe Carbon sulfide Telluride scte  
373 NO2- Nitrogen dioxide anion no2-  
374 PO2 Phosphorus dioxide po2  
375 PO2- Phosphorus dioxide anion po2-  
376 PO2+ Phosphorus dioxide cation po2+  
377 O3- Ozone anion o3-  
378 O3+ Ozone cation o3+  
379 SO2- Sulfur dioxide anion so2-  
380 SO2+ Sulfur dioxide cation so2+  
381 TeO2 Tellurium Dioxide teo2  
382 CS2H+ Carbon disulfide, protonated cs2h+  
383 HNCO Isocyanic acid hnco  
384 HOCN cyanic acid hocn  
385 HCO2- formate anion hco2-  
386 HNNO nitrosoazane hnno  
387 HOCO+ Hydrocarboxyl cation hoco+  
388 HNO2 Nitrous acid hno2  
389 HNO2+ nitrous acid cation hno2+  
390 CH2CO+ Ketene cation ch2co+  
391 HCCOH ethynol hccoh  
392 CH2O2 Dioxirane diox  
393 CH2CHO Vinyloxy radical ch2cho  
394 CH3CO Acetyl radical ch3co  
395 CH3CO- Acetyl anion ch3co-  
396 CH3CO+ acetyl cation ch3co+  
397 CH2OOH CH2OOH radical ch2ooh  
398 CH3OO methylperoxy radical ch3oo  
399 CH3OO- methylperoxy anion ch3oo-  
400 CH3OO+ methylperoxy cation ch3oo+  
401 CH2CHOH ethenol ch2choh  
402 NH3CHO+ Formamide, N-Protonated nh3cho+  
403 CH3OOH Methyl peroxide ch3ooh  
404 H2OH2CO water formaldehyde dimer h2oh2co  
405 CH3CH2O Ethoxy radical ethoxy  
406 CH3OCH2 methoxymethyl radical ch3och2  
407 CH3CH2OH Ethanol etoh  
408 CH3OCH3 Dimethyl ether meome  
409 CH3OHH2O methanol water dimer ch3ohh2o  
410 H2OCH3OH water methanol dimer h2och3oh  
411 ZnF2 Zinc difluoride znf2  
412 FCN Cyanogen fluoride fcn  
413 ClCN chlorocyanogen clcn  
414 ICN Cyanogen iodide icn  
415 MgCl2 Magnesium dichloride mgcl2  
416 ZnCl2 Zinc dichloride zncl2  
417 CaF2 Calcium difluoride caf2  
418 BrNO Nitrosyl bromide brno  
419 INO Nitrosyl iodide ino  
420 CF2- Difluoromethylene anion cf2-  
421 CF2+ Difluoromethylene cation cf2+  
422 CCl2 dichloromethylene ccl2  
423 CCl2- dichloromethylene anion ccl2-  
424 CCl2+ dichloromethylene cation ccl2+  
425 SiCl2 Dichlorosilylene sicl2  
426 FOO Dioxygen monofluoride radical foo  
427 ClOO chloroperoxy radical cloo  
428 ClOO+ chloroperoxy cation cloo+  
429 OClO+ Chlorine dioxide cation oclo+  
430 ClS2 Sulfur chloride cls2  
431 OBrO Bromine dioxide radical obro  
432 NF2 Difluoroamino radical nf2  
433 NF2+ Difluoroamino cation nf2+  
434 F2O Difluorine monoxide f2o  
435 SF2+ sulfur difluoride cation sf2+  
436 Cl2O Dichlorine monoxide cl2o  
437 BrOCl Bromine hypochlorite brocl  
438 BrOBr Bromine oxide brobr  
439 I3- triiodide i3-  
440 HCCF+ fluoroacetylene cation hccf+  
441 HFCO formyl fluoride hfco  
442 COHCl Formyl chloride cohcl  
443 COHBr Formyl bromide cohbr  
444 BHF2 Difluoroborane bhf2  
445 BHCl2 Borane, dichloro- bhcl2  
446 HOClO Chlorous acid hoclo  
447 CH2FCl fluorochloromethane ch2fcl  
448 CH2FI fluoroiodomethane ch2fi  
449 CH2ClI chloroiodomethane ch2cli  
450 CH2BrI bromoiodomethane ch2bri  
451 CH2I2 Diiodomethane ch2i2  
452 CH2CHF+ fluoroethene cation ch2chf+  
453 C2H3Cl Ethene, chloro- ch2chcl  
454 C2H3Br vinyl bromide c2h3br  
455 C2H3I Vinyl iodide c2h3i  
456 CH3OCl methyl hypochlorite ch3ocl  
457 C2H5F fluoroethane c2h5f  
458 CH3CH2Cl Ethyl chloride c2h5cl  
459 CH3SiFH2 fluoromethylsilane ch3sifh2  
460 C2H5I Ethyl iodide c2h5i  
461 XeF2 Xenon difluoride xef2  
462 C4+ Carbon tetramer cation c4+  
463 C2H3CCH 1-Buten-3-yne c2h3cch  
464 H2CCCCH2 Butatriene h2cccch2  
465 C4H6 1-Methylcyclopropene c3100047  
466 C4H6 Cyclobutene c822355  
467 C4H6 Methylenecyclopropane c6142730  
468 CH2CCHCH3 1,2-Butadiene butad12  
469 CH3CCCH3 2-Butyne c503173  
470 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
471 CH3CHCHCH3 2-Butene, (E)- bute2e  
472 CH3CHCHCH3 2-Butene, (Z)- bute2z  
473 B(CH3)3 trimethylborane bme3  
474 Al(CH3)3 trimethyl aluminum tma  
475 C(CH3)3 Tert-butyl radical tbutyl  
476 CH2CH(CH3)2 Isobutyl radical isobutyl  
477 CH3CHCH2CH3 2-Butyl radical butyl2  
478 CH3CH(CH3)CH3 Isobutane isobutane  
479 SiH(CH3)3 trimethylsilane trimsi  
480 C2N2+ Cyanogen cation c2n2+  
481 P4 Phosphorus tetramer p4  
482 HCCCN Cyanoacetylene hcccn  
483 C3H3N acrylonitrile ch2chcn  
484 C3H7N Cyclopropylamine cpram  
485 C3H7N Azetidine azet  
486 C2H8N2 Ethylenediamine ethdiam  
487 CH3NHNHCH3 dimethyl hydrazine dmh  
488 CH3CH(NH2)CH3 2-Propanamine pram2  
489 N(CH3)3 Trimethylamine trimeam  
490 As(CH3)3 trimethyl arsine tmas  
491 Li2O2 dilithium dioxide li2o2  
492 B2O2 Diboron dioxide b2o2  
493 CO3 Carbon trioxide co3  
494 CO3-- carbonate co3--  
495 NO3 Nitrogen trioxide no3  
496 SO3- Sulfur trioxide anion so3-  
497 SO3+ Sulfur trioxide cation so3+  
498 TeO3 Tellurium trioxide teo3  
499 HCO3- bicarbonate anion hco3-  
500 HSO3 Hydroxysulfonyl radical hso3  
501 C2H2CO cyclopropenone c2h2co  
502 HCCCHO 2-propynal hcccho  
503 C2H2O2+ Ethanedial cation c2h2o2+  
504 H2CO3 Carbonic acid h2co3  
505 H2CS3 thiocarbonic acid h2cs3  
506 C2H3NO Nitrosoethylene c2h3no  
507 CH3COO- acetate anion ch3coo-  
508 CH3ONO Methyl nitrite ch3ono  
509 H3BO3 Boric acid h3bo3  
510 C3H4O 2-Propyn-1-ol c107197  
511 C3H4O allenol c9000071  
512 C3H4O Cyclopropanone cpone  
513 C3H4O Methylketene c6004440  
514 NH2CONH2+ Urea cation urea+  
515 NH2CSNH2 Thiourea thiourea  
516 C2H4O2 1,3-dioxetane c2h4o2  
517 CH3COOH Acetic acid ch3cooh  
518 CH3OCHO methyl formate ch3ocho  
519 CHOCH2OH hydroxy acetaldehyde haa  
520 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
521 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
522 HCOOHH2O Formic acid water dimer hcoohh2o  
523 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
524 CH3CONH2 Acetamide acetamide  
525 C2H5OO ethylperoxy radical c2h5oo  
526 C3H6O Propylene oxide prox  
527 CH3COCH3 Acetone acetone  
528 C3H6S Thietane thietane  
529 C3H6S Thiirane, methyl- methiirane  
530 C2H6O2 1,2-Ethanediol ethdiol  
531 CH3OOCH3 dimethylperoxide dmp  
532 CH3SOCH3 Dimethyl sulfoxide dmso  
533 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
534 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
535 CH3COHCH3+ acetone, protonated acetoneh+  
536 CH3CHOHCH3 Isopropyl alcohol isoproh  
537 C3H7SH 1-Propanethiol prsh  
538 CH3CHSHCH3 2-Propanethiol isoprsh  
539 CH3SCH2CH3 Ethane, (methylthio)- etsme  
540 H2OCH3OCH3 water dimethylether dimer h2och3och3  
541 Na2F2 Sodium Fluoride Dimer na2f2  
542 Na2Cl2 Disodium dichloride na2cl2  
543 C2F2 difluoroacetylene c2f2  
544 C2Cl2 dichloroacetylene c2cl2  
545 C2Cl2+ dichloroacetylene cation c2cl2+  
546 ClNO2 Nitryl chloride clno2  
547 BrONO Bromine nitrite brono  
548 N2F2 (Z)-Difluorodiazene n2f2_z  
549 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
550 COFCl Carbonic chloride fluoride cofcl  
551 CCl2O Phosgene cl2co  
552 COBr2 Carbonic dibromide cobr2  
553 BF3- Borane, trifluoro- anion bf3-  
554 AlF2Cl Aluminum chloride difluoride alclf2  
555 AlFCl2 Aluminum dichloride fluoride alcl2f  
556 AlCl3 Aluminum trichloride alcl3  
557 AlBr3 Aluminum Bromide albr3  
558 ClO3 Chlorine trioxide clo3  
559 ClO3- chlorate anion clo3-  
560 BrO3- Bromate anion bro3-  
561 CF3 Trifluoromethyl radical cf3  
562 CCl3 Trichloromethyl radical ccl3  
563 CCl3- Trichloromethyl anion ccl3-  
564 CCl3+ Trichloromethyl cation ccl3+  
565 SiCl3 trichlorosilyl radical sicl3  
566 SiCl3+ trichlorosilyl cation sicl3+  
567 FSSF Difluorodisulfane fssf  
568 S2F2 Thio-thionyl fluoride s2f2  
569 SOCl2 thionyl chloride socl2  
570 SeOCl2 selenium oxychloride seocl2  
571 NF3- Nitrogen trifluoride anion nf3-  
572 NF3+ Nitrogen trifluoride cation nf3+  
573 PF3 Phosphorus trifluoride pf3  
574 AsF3 Arsenic trifluoride asf3  
575 PCl3 Phosphorus trichloride pcl3  
576 SbF3 Antimony Trifluoride sbf3  
577 SbCl3 Antimony Trichloride sbcl3  
578 AsBr3 Arsenic tribromide asbr3  
579 NI3 Nitrogen triiodide ni3  
580 PI3 Phosphorus triiodide pi3  
581 ClSSCl Disulfur dichloride s2cl2  
582 BrF3 Bromine trifluoride brf3  
583 IF3 iodone trifluoride if3  
584 CHF2Cl difluorochloromethane chf2cl  
585 CHFCl2 fluorodichloromethane chfcl2  
586 CHCl3 Chloroform chcl3  
587 SiHCl3 Trichlorosilane sihcl3  
588 CHF2I difluoroiodomethane chf2i  
589 CHFClI fluorochloroiodomethane chfcli  
590 CHCl2I dichloroiodomethane chcl2i  
591 CHClBr2 Methane, dibromochloro- chclbr2  
592 CHBr3 bromoform chbr3  
593 CHI3 Iodoform chi3  
594 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
595 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
596 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
597 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
598 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
599 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
600 C2H2Br2 1,1-dibromoethene c2h2br2  
601 CH2FCHO Fluoroacetaldehyde ch2fcho  
602 CH3COF Acetyl fluoride ch3cof  
603 CH2ClCHO chloroacetaldehyde ch2clcho  
604 CH3COCl Acetyl Chloride ch3cocl  
605 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
606 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
607 CH2CFCH3 2-fluoropropene 2fpro  
608 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
609 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
610 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
611 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
612 CH3CH2CH2Br n-propyl bromide prbr  
613 CH3CHBrCH3 i-propyl bromide iprbr  
614 C3H9O+ trimethyl oxonium cation c3h9o+  
615 C5H5- cylopentadienyl anion c5h5-  
616 C5H6 1,3-Cyclopentadiene c542927  
617 C5H6 1-Buten-3-yne, 2-methyl- c78808  
618 C5H6 3-Penten-1-yne, (E)- c2004695  
619 C5H6 3-Penten-1-yne, (Z)- c1574409  
620 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
621 C5H6 Cyclopropylacetylene c6746947  
622 C5H7 1,3-pentadienyl radical pdyl  
623 C5H7 cyclopentenyl radical cpyl  
624 C5H8 1,2-Butadiene, 3-methyl- c598254  
625 C5H8 1,2-Pentadiene c591957  
626 C5H8 1,3-Butadiene, 2-methyl- c78795  
627 C5H8 1,3-Pentadiene, (E)- c2004708  
628 C5H8 1,4-Pentadiene c591935  
629 C5H8 1-pentyne a1pentyne  
630 C5H8 2,3-Pentadiene c591968  
631 C5H8 Cyclobutane, methylene- c1120565  
632 C5H8 Cyclopentene c142290  
633 CH3CCCH2CH3 2-Pentyne 2pentyne  
634 C5H10 1-Butene, 2-methyl- c563462  
635 C5H10 2-Butene, 2-methyl- c513359  
636 C5H10 2-Pentene, (E)- c646048  
637 C5H10 2-Pentene, (Z)- c627203  
638 C5H10 Cyclopentane c287923  
639 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
640 CH2CHCH2CH2CH3 1-pentene pentene  
641 C5H11 2-Methylbut-2-yl radical c4348350  
642 C5H12 Butane, 2-methyl- buta2  
643 C5H12 Pentane pentane  
644 C5H12 Propane, 2,2-dimethyl- neopentane  
645 Si(CH3)4 tetramethylsilane tms  
646 N2O3 Dinitrogen trioxide n2o3  
647 C3H2N2 Malononitrile c3h2n2  
648 C2H3N3 1H-1,2,4-Triazole c288880  
649 C3H4N2 1H-Pyrazole 1hpyraz  
650 C4H5N (E)-2-Butenenitrile c627269  
651 C4H5N (Z)-2-Butenenitrile c1190767  
652 C4H5N 2H-pyrrole pyrrole2  
653 C4H5N 3H-pyrrole pyrrole3  
654 C4H5N Cyclopropanecarbonitrile c5500210  
655 CH2CHCH2CN Allylcyanide ch2chch2cn  
656 C3H6N2 3-Aminopropionitrile c151188  
657 C5H8 Bicyclo[2.1.0]pentane c185944  
658 C5H8 Spiropentane c157404  
659 C4H9N Cyclobutylamine cbam  
660 C4H9N Pyrrolidine pyrrolidine  
661 C3H10N2 1,2-Diaminopropane diampr12  
662 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
663 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
664 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
665 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
666 C3O2+ Carbon suboxide cation c3o2+  
667 CaCO3 Calcium Carbonate caco3  
668 PO4--- phosphate po4---  
669 SO4-- sulfate so4--  
670 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
671 CHOCOOH oxo acetic acid oaa  
672 C3H3NO Isoxazole isox  
673 CH3C(O)OO acetyl peroxy radical ch3coo2  
674 CH3NO3 Methyl nitrate ch3no3  
675 C4H4O Furan furan  
676 C4H4O+ Furan cation furan+  
677 C4H4S Thiophene furans  
678 C3H4O2 β–Propiolactone beta  
679 C3H4O2 2-Propenoic acid propenoic2  
680 C3H4O2 propanedial propanedial  
681 C3H4O2 propenalol propenalol  
682 C2H4O3 trioxolane124 triox  
683 HOCH2COOH Hydroxyacetic acid hac  
684 CH2CHCONH2 Acrylamide c79061  
685 CH5N3S Hydrazinecarbothioamide c79196  
686 H2NCH2COOH Glycine glycine  
687 C4H6O cis-2-butenal butenal2c  
688 C4H6O Cyclobutanone cbutone  
689 C4H6O Furan, 2,3-dihydro- furan23h  
690 C4H6O Furan, 2,5-dihydro- furan25h  
691 CH2CHOCHCH2 Vinyl ether vinylether  
692 CHOCHCHCH3 2-Butenal butenal2  
693 C4H6S Thiophene, 2,3-dihydro- thiop23h  
694 C4H6S Thiophene, 2,5-dihydro- thiop25h  
695 C2H6N2O Urea, methyl- c598505  
696 C3H6O2 1,3-Dioxolane dioxolane  
697 CH3COOCH3 methyl acetate aame  
698 CH3SSSCH3 dimethyl trisulfide c2h6s3  
699 C3H7NO dimethylformamide dmf  
700 C3H7NO Propanamide propanam  
701 C2H3OC2H5 Ethene, ethoxy- c109922  
702 C4H8O Cyclobutanol c2919235  
703 C4H8O Furan, tetrahydro- thf  
704 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
705 CH3COCH2CH3 2-Butanone buta2one  
706 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
707 CHOCH2CH2CH3 Butanal butanal  
708 C3H8O2 1,3-Propanediol c504632  
709 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
710 C3H8O2 Methane, dimethoxy- c109875  
711 C3H8O2 Propylene glycol c57556  
712 C3H8S2 1,3-Propanedithiol c109808  
713 C4H10O 1-Propanol, 2-methyl- c78831  
714 C4H10O 2-Butanol, (.+/-.)- butanol2  
715 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
716 C4H10O Ethoxy ethane etoet  
717 C4H10O Propane, 2-methoxy- c598538  
718 C4H10O+ 1-Butanol cation butanol1+  
719 C2H5SC2H5 Diethyl sulfide etset  
720 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
721 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
722 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
723 FNO3 Fluorine nitrate fno3  
724 TiCl4 Titanium tetrachloride ticl4  
725 ClO4- perchlorate anion clo4-  
726 BF4- tetrafluoroboron anion bf4-  
727 ClFO3 Perchloryl fluoride clfo3  
728 SO2Cl2 Sulfuryl chloride so2cl2  
729 F3NO Nitrogen trifluoride oxide f3no  
730 F3PO Phosphoryl fluoride pf3o  
731 Cl3PO Phosphoryl chloride pcl3o  
732 CF4 Carbon tetrafluoride cf4  
733 SiF4 Silicon tetrafluoride sif4  
734 CFCl3 Trichloromonofluoromethane cfcl3  
735 GeF4 Germanium tetrafluoride gef4  
736 CCl4 Carbon tetrachloride ccl4  
737 CCl4+ Carbon tetrachloride cation ccl4+  
738 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
739 SiCl4 Silane, tetrachloro- sicl4  
740 CF3I trifluoroiodomethane cf3i  
741 CBrCl3 Methane, bromotrichloro- cbrcl3  
742 CBr2F2 Methane, dibromodifluoro- cbr2f2  
743 GeCl4 Germanium Tetrachloride gecl4  
744 CCl3I trichloroiodomethane ccl3i  
745 CFClBrI fluorochlorobromoiodomethane cfclbri  
746 CF2I2 difluorodiiodomethane cf2i2  
747 CCl2I2 dichlorodiiodomethane ccl2i2  
748 CBr3I tribromoiododmethane cbr3i  
749 CI4 tetraiodomethane ci4  
750 SiI4 silicon tetraiodide sii4  
751 C2HF3 Trifluoroethylene c2hf3  
752 C2HF3+ Trifluoroethylene cation c2hf3+  
753 CHClCCl2 Trichloroethylene chclccl2  
754 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
755 HSO3F Fluorosulfonic acid hso3f  
756 CHClCCHCl 1,3-dichloroallene chclcchcl  
757 CHCl2CCH 3,3-dichloropropyne chcl2cch  
758 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
759 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
760 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
761 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
762 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
763 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
764 NH3BCl3 Amminetrichloroboron nh3bcl3  
765 C3H5ClO Oxirane, (chloromethyl)- c106898  
766 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
767 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
768 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
769 CH3CCl2CH3 Propane, 2,2-dichloro- prdicl22  
770 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
771 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
772 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
773 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
774 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
775 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
776 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
777 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
778 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
779 C4H9F 1-fluorobutane butaf1  
780 CH3CHFCH2CH3 2-fluorobutane butaf2  
781 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
782 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
783 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
784 XeF4 Xenon tetrafluoride xef4  
785 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
786 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
787 C6H4 Benzyne benzyne  
788 C6H5 phenyl phenyl  
789 C6H6 2,4-Hexadiyne hexadiyne  
790 C6H6 3,4-Dimethylenecyclobutene cb34m  
791 C6H6 Benzene benzene  
792 C6H6+ Benzene cation c6h6+  
793 C6H8 (E)-hexa-1,3,5-triene c821078  
794 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
795 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
796 C6H8 1,3-Cyclohexadiene cyhexadiene13  
797 C6H8 1,4-Cyclohexadiene cyhexadiene14  
798 C6H8 3-Methylenecyclopentene c930267  
799 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
800 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
801 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
802 C6H10 1,3-Hexadiene, (E)- hexdi13e  
803 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
804 C6H10 1,4-Hexadiene, (E)- hexdi14t  
805 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
806 C6H10 1-Butyne, 3,3-dimethyl- c917920  
807 C6H10 1-Hexyne hexyne1  
808 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
809 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
810 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
811 C6H10 2-Hexyne c764352  
812 C6H10 cyclohexene cyclohexene  
813 C6H10 Cyclopentene, 1-methyl- c693890  
814 C6H10 Cyclopentene, 3-methyl- c1120623  
815 C6H10 Cyclopentene, 4-methyl- c1759815  
816 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
817 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
818 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
819 C6H12 (E)-2-Hexene e2hexene  
820 C6H12 (E)-3-methylpent-2-ene c616126  
821 C6H12 (Z)-3-methylpent-2-ene c922623  
822 C6H12 (Z)-hex-2-ene z2hexene  
823 C6H12 2,3-dimethyl-but-2-ene tmeet  
824 C6H12 3-methylenepentane c760214  
825 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
826 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
827 C6H12 Cyclohexane cyclohexane  
828 C6H12 Cyclopentane, methyl- c96377  
829 C6H12 Ethylcyclobutane c4806615  
830 C6H14 Butane, 2,2-dimethyl- buta22  
831 C6H14 Butane, 2,3-dimethyl- buta23  
832 C6H14 Hexane hexane  
833 C6H14 Pentane, 2-methyl- penta2  
834 C6H14 Pentane, 3-methyl- penta3  
835 C4N2 2-Butynedinitrile c4n2  
836 C2H2N4 sym-tetrazine ttz  
837 C3H3N3 1,3,5-Triazine triazine135  
838 CH3N5 5-Aminotetrazole c4418615  
839 C4H4N2 1,3-Diazine diazine13  
840 C4H4N2 Pyrazine pyrazine  
841 C4H4N2 Pyridazine pyridazine  
842 C4H4N2 Succinonitrile c110612  
843 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
844 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
845 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
846 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
847 C5H5N E-2,4-pentadienenitrile bdcn  
848 C5H5N Pyridine pyridine  
849 B3N3H6 borazine borazine  
850 C6H6 Fulvene fulvene  
851 C4H6N2 1H-Imidazole, 2-methyl- c693981  
852 C5H7N (E)-2-Pentenenitrile c26294984  
853 C5H7N (E)-3-Pentenenitrile c16529661  
854 C5H7N (Z)-2-Pentenenitrile c25899507  
855 C5H7N 1H-Pyrrole, 1-methyl- c96548  
856 C5H7N Cyclobutanecarbonitrile c4426113  
857 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
858 C5H9N Butanenitrile, 2-methyl- c18936179  
859 C5H9N Pentanenitrile c110598  
860 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
861 C6H10 Bicyclo[3.1.0]hexane c285585  
862 C5H11N Cyclopentanamine cypentam  
863 C5H11N Piperidine piper  
864 C4H12N2 1,2-Butanediamine c4426486  
865 C4H12N2 2-Methyl-1,2-propanediamine c811938  
866 Li2CO3 Lithium Carbonate li2co3  
867 C2O4-- oxalate anion c2o4  
868 C2H3NO3 Oxamic acid oxamic  
869 C4H4O2 2(5H)-Furanone furanone  
870 C4H4O2 2-Oxetanone, 4-methylene- c674828  
871 C2H4N2O2 Oxalamide oxalamide  
872 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
873 C3H4S3 1,3-Dithiolane-2-thione c822388  
874 C2H4O4 Formic acid dimer fadimer  
875 C4H5NO 3-Methylisoxazole isox3m  
876 C4H5NO Isoxazole, 5-methyl- c5765446  
877 C4H5NS 4-Methylthiazole c693958  
878 C5H6O 2-methylfuran furan2m  
879 C5H6S Thiophene, 2-methyl- c554143  
880 C5H6S Thiophene, 3-methyl- c616444  
881 C4H6O2 2,3-Butanedione c431038  
882 C4H6O2 2-Propenoic acid, methyl ester c96333  
883 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
884 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
885 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
886 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
887 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
888 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
889 C4H6OS Vinyl sulfoxide c1115157  
890 CH6N4S Carbonothioic dihydrazide thiacarb  
891 C2H6N2O2 (E)-Azodioxymethane c37765154  
892 C2H6N2O2 Dimethylnitroamine c4164287  
893 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
894 C2H6O3S Sulfurous acid, dimethyl ester c616422  
895 C4H7NO 2-Pyrrolidinone c616455  
896 C4H7NO Ethoxyacetonitrile etoaccn  
897 C4H7NO Methacrylamide c79390  
898 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
899 HCONH2CN2H4 formamide aminomethanimine dimer d13  
900 C3H7ONO Propyl nitrite prono  
901 CH3CH(CH3)ONO Isopropyl nitrite c541424  
902 CH3CH(NH2)COOH Alanine alanine  
903 CH3NHCH2COOH Sarcosine sarcosine  
904 NH2CH2CH2COOH β–alanine betaalanine  
905 NH2COOC2H5 Urethane urethane  
906 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
907 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
908 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
909 NH2CONHC2H5 Urea, ethyl- c625525  
910 C4H8O2 1,3-Dioxane dioxan13  
911 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
912 C4H8O2 1,4-Dioxane dioxan14  
913 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
914 C4H8OS s-Ethyl thioacetate c625605  
915 C3H8O3 1,2,3-Propanetriol glycerin  
916 C3H8O2S (Methylsulfonyl)ethane c594434  
917 C4H9NO Butanamide c541355  
918 C4H9NO Propanamide, 2-methyl- c563837  
919 C5H10O 2-Butanone, 3-methyl- c563804  
920 C5H10O 2H-Pyran, tetrahydro- c142687  
921 C5H10O 2-Pentanone mpk  
922 C5H10O Cyclopentanol c96413  
923 C5H10O Oxetane, 3,3-dimethyl- c6921353  
924 C5H10O Pentanal pal  
925 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
926 C5H10S 3-Ethylthio-1-propene c5296628  
927 C5H10S Cyclopentanethiol c1679078  
928 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
929 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
930 C4H10O2 1,1-Dimethoxyethane c534156  
931 C4H10O2 1,3-Butanediol budiol13  
932 C4H10O2 1,4-Butanediol budiol14  
933 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
934 C4H10OS Diethyl sulfoxide c70291  
935 C4H10S2 1,4-Butanedithiol budisl14  
936 C4H11NO Diethylhydroxylamine c3710847  
937 C5H12O 1-Butanol, 2-methyl- c137326  
938 C5H12O 1-Butanol, 3-methyl- c123513  
939 C5H12O 1-Pentanol pentanol1  
940 C5H12O 2-Butanol, 3-methyl- c598754  
941 C5H12O 2-Pentanol peol2  
942 C5H12O 3-Pentanol pentan3ol  
943 C5H12O Butane, 1-methoxy- meobu  
944 C5H12O Propane, 1-ethoxy- proet  
945 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
946 C5H12S 1-Butanethiol, 2-methyl- c1878188  
947 C5H12S 1-Butanethiol, 3-methyl- c541311  
948 C5H12S 1-Pentanethiol c110667  
949 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
950 C5H12S 2-Butanethiol, 2-methyl- c1679090  
951 C5H12S 2-Butanethiol, 3-methyl- c2084186  
952 C5H12S Butane, 1-(methylthio)- c628295  
953 C5H12S Ethyl propyl sulfide c4110503  
954 C5H12S Propane, 2-(ethylthio)- c5145993  
955 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
956 CF3CN Acetonitrile, trifluoro- cf3cn  
957 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
958 B2F4 Diboron tetrafluoride b2f4  
959 C2F4 Tetrafluoroethylene c2f4  
960 C2F4+ Tetrafluoroethylene cation c2f4+  
961 C2FCl3 fluorotrichloroethene c2fcl3  
962 C2Cl4 Tetrachloroethylene c2cl4  
963 PF5 Phosphorus pentafluoride pf5  
964 AsF5 Arsenic pentafluoride asf5  
965 PCl5 Phosphorus pentachloride pcl5  
966 SbCl5 Antimony pentachloride sbcl5  
967 BrF5 bromine pentafluoride brf5  
968 ClF5 chlorinepentafluoride clf5  
969 IF5 pentafluoroiodine if5  
970 CF3CHO trifluoroacetaldehyde cf3cho  
971 CCl3CHO trichloroacetaldehyde ccl3cho  
972 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
973 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
974 CH2BrCBr3 1,1,1,2-tetrabromo ethane c2h2br4  
975 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
976 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
977 C4H8Cl2 1,4-Dichlorobutane c110565  
978 C4H8Cl2 Butane, 1,2-dichloro- c616217  
979 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
980 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
981 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
982 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
983 C5H11Cl Pentane, 1-chloro- pencl1  
984 C4H8O2 Butanoic acid bua  
985 C6H5CH2 benzyl radical benzyl  
986 C6H5CH3 toluene toluene  
987 C7H8 cycloheptatriene cht  
988 C7H8 Norbornadiene norbor  
989 C7H8 Quadricyclane qucy  
990 C7H12 Norbornane nor  
991 C7H16 2-methylhexane 2mhex  
992 C7H16 3-methylhexane hex3m  
993 C7H16 heptane heptane  
994 C6H7N 2-Methylpyridine mp  
995 C6H5NH2 aniline aniline  
996 C6H13N 2-Methylpiperidine pip2m  
997 C6H13N cyclohexanamine cham  
998 C6H15N triethylamine tea  
999 N2O5 Dinitrogen pentoxide n2o5  
1000 C4H2O3 Maleic Anhydride malan  
1001 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
1002 C5H4O2 furfural furfural  
1003 C6H5O phenoxy radical phenoxy  
1004 C5H5NO 2(1H)-Pyridinone c72762006  
1005 C5H5NO 2(3H)-Pyridinone c9000048  
1006 C5H5NO 2(5H)-Pyridinone c9000037  
1007 C5H5NO 2-Pyridinol c109104  
1008 C5H5NO 3(2H)-Pyridinone c9000004  
1009 C5H5NO 3(4H)-Pyridinone c9000026  
1010 C5H5NO 3(6H)-Pyridinone c9000015  
1011 C5H5NO 3-Pyridinol c109002  
1012 C5H5NO 4(1H)-Pryidinone c9000060  
1013 C5H5NO 4(3H)-Pryidinone c9000059  
1014 C5H5NO 4-Pyridinol c626642  
1015 C6H5OH phenol phenol  
1016 C6H6O 2,4-Cyclohexadienone c24599573  
1017 C6H5SH Benzenethiol phsh  
1018 HO2CCHNH2CH2OH Serine serine  
1019 C4H8O2S Sulfolane sulfolane  
1020 CH(C2H3)3 trivinyl methane tvm  
1021 C6H10O cyclohexanone chexo  
1022 C6H12O hexanal c6h12o  
1023 C6H12O Oxepane oxepane  
1024 C3H7OC3H7 di-n-propyl ether propr  
1025 CF3COCl trifluoroacetyl chloride cf3cocl  
1026 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
1027 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
1028 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
1029 CCl3CHCl2 pentachloroethane ccl3chcl2  
1030 C6H5F Fluorobenzene bzf  
1031 C6H5Cl chlorobenzene bzcl  
1032 C6H5Br bromobenzene bzbr  
1033 C6H5CCH phenylacetylene phac  
1034 C8H6 benzocyclobutadiene bcbd  
1035 C8H6 Pentalene pentalene  
1036 C6H5CHCH2 Styrene styrene  
1037 C8H8 cubane cubane  
1038 C8H8 cyclooctatetraene cot  
1039 C6H5CH2CH3 Ethylbenzene etbz  
1040 CH3C6H4CH3 meta-xylene mxylene  
1041 CH3C6H4CH3 paraxylene pxylene  
1042 C8H16 cyclooctane cyclooct  
1043 (CH3)3CC(CH3)3 tetramethylbutane tmb  
1044 C8H18 Octane c8h18  
1045 C6H5CN phenyl cyanide phcn  
1046 C6H12N2 Triethylenediamine ted  
1047 C4O4-- squarate dianion c4o4--  
1048 S8 Octasulfur s8  
1049 C6H4O2 parabenzoquinone pbq  
1050 C4H4N2O2 Uracil uracil  
1051 C6H5OCH3 Anisole anisole  
1052 C5H9NO2 Proline proline  
1053 C6H12O2 Methyl pivalate c598981  
1054 C6H12O2 Hexanoic acid hexa  
1055 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
1056 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
1057 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
1058 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
1059 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
1060 C2F6 hexafluoroethane c2f6  
1061 IF7 Iodine heptafluoride if7  
1062 C6H4F2 metadifluorobenzene mdfb  
1063 C6H4F2 orthodifluorobenzene odfb  
1064 C6H4F2 1,4-difluorobenzene pdfb  
1065 C6H4Cl2 1,2-dichlorobenzene dcb12  
1066 C6H4Cl2 1,3-dichlorobenzene dcb13  
1067 C9H8 Indene indene  
1068 C9H12 n-propyl benzene prbz  
1069 C5H4N4 purine purine  
1070 C8H7N Indole indole  
1071 C3H3N3O3 cyanuric acid cyanuric  
1072 C6H5NO2 Nitrobenzene c6h5no2  
1073 C6H5COOH benzoic acid benzo  
1074 CH3COC6H5 acetophenone acph  
1075 C6H3F3 Benzene trifluoride 123 bzf3a  
1076 C10H16 adamantane adamantane  
1077 C6N4 Tetracyanoethylene tcne  
1078 C6N4- tetracyanoethylene anion tcne-  
1079 C10H22 Decane decane  
1080 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
1081 C3F8 perfluoropropane c3f8  
1082 Fe(C5H5)2 ferrocene fecp2  
1083 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1084 C12H8 Acenaphthylene acenaph  
1085 C12H10 biphenyl biphenyl  
1086 C12H10 Heptalene heptalene  
1087 C6H12O6 Inositol inositol  
1088 C6F6 hexafluorobenzene c6f6  
1089 C13H10 Fluorene fluorene  
1090 C14H10 Anthracene anth  
1091 C14H10 Phenanthrene phenanthrene  
1092 C14H14 Bibenzyl bibenzyl  
1093 C12H10N2 azobenzene azobenzene  
1094 C6H5COC6H5 benzophenone benzophenone  
1095 C16H10 Pyrene pyrene  
1096 C18H12 Tetracene tetracene  
1097 C19H16 Triphenylmethane tpm  
1098 C24H12 Coronene coronene  
1099 C60 Buckminsterfullerene c60