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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 QCISD(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 CuH Copper monohydride 1ΣC∞v
22 Be Beryllium atom 1SKh
23 Be+ Beryllium atom cation 2SKh
24 Mg Magnesium atom 1SKh
25 Mg+ Magnesium atom cation 2SKh
26 BeH beryllium monohydride 2ΣC∞v
27 MgH magnesium monohydride 2ΣC∞v
28 CaH Calcium monohydride 2ΣC∞v
29 CaH+ Calcium monohydride cation 2ΣC∞v
30 TiH Titanium monohydride 4ΦC∞v
31 ZnH+ Zinc, protonated   
32 BeH2 beryllium dihydride 1ΣgD∞h
33 BeH2+ Beryllium dihydride cation 2ΣC∞v
34 BeH2+ Beryllium dihydride cation 2ΣuD∞h
35 BeH2+ Beryllium dihydride cation   
36 MgH2 magnesium dihydride 1ΣgD∞h
37 B Boron atom 2PKh
38 B Boron atom 4PKh
39 B+ Boron atom cation 1SKh
40 Al Aluminum atom 2PKh
41 Al- Aluminum atom anion 3PKh
42 Al+ Aluminum atom cation 1SKh
43 Sc Scandium atom 2DKh
44 Sc+ Scandium cation 3DKh
45 Ga Gallium atom 2P 
46 Ga- Gallium atom anion 3POh
47 Ga+ Gallium atom cation 1S 
48 BH Boron monohydride 1ΣC∞v
49 BH Boron monohydride 3ΠC∞v
50 BH- boron monohydride anion 4ΣC∞v
51 ScH Scandium monohydride 1ΣC∞v
52 ScH+ Scandium monohydride cation 2ΣC∞v
53 GaH Gallium monohydride 1ΣC∞v
54 GaH+ Gallium monohydride cation 2ΣC∞v
55 BH2- boron dihydride anion 3B1C2v
56 BH2- boron dihydride anion 1A1C2v
57 BH2+ Boron dihydride cation 1ΣgD∞h
58 BH3 boron trihydride 1A1'D3h
59 BH3+ boron trihydride cation 2B2C2v
60 BH3+ boron trihydride cation  C2v
61 AlH3 aluminum trihydride 1A1'D3h
62 AlH3- aluminum trihydride anion  C3v
63 ScH3 Scandium trihydride 1A1'D3h
64 ScH3 Scandium trihydride 1A1C3v
65 GaH3 Gallium trihydride 1A1'D3h
66 BH4 borohydride 2B2C2v
67 BH4- borohydride anion 1A1Td
68 C Carbon atom 3P0Kh
69 C Carbon atom 3P1Kh
70 C- Carbon atom anion 2DKh
71 C+ Carbon atom cation 2PKh
72 Si Silicon atom 3PKh
73 Si Silicon atom 1SKh
74 Si- Silicon atom anion 4SKh
75 Si+ Silicon atom cation 2PKh
76 Ge Germanium atom 3PKh
77 Ge- Germanium anion 4SKh
78 Ge+ Germanium cation 2PKh
79 CH Methylidyne 2Π1/2C∞v
80 SiH Silylidyne 2ΠC∞v
81 SiH- silicon monohydride anion 3ΣC∞v
82 SiH+ silicon monohydride cation 1ΣC∞v
83 GeH germylidene 2ΠC∞v
84 GeH+ Germaniun monohyrdide cation 1ΣC∞v
85 CH2 Methylene 3B1C2v
86 CH2 Methylene 3ΣGD∞h
87 CH2 Methylene 1A1C2v
88 CH2- methylene anion 2B1C2v
89 CH2+ methylene cation 2A1C2v
90 CH2+ methylene cation 2ΠD∞h
91 SiH2 silicon dihydride 3B1C2v
92 GeH2 germylene 1A1C2v
93 GeH2- germylene anion 2B1C2v
94 CH3 Methyl radical 2A1D3h
95 CH3- methyl anion 1A1C3v
96 CH3+ methyl cation 1A1'D3h
97 SiH3 Silyl radical 2A1C3v
98 SiH3+ Silyl cation 1A1'D3h
99 GeH3 Germyl radical 2A1C3v
100 GeH3+ germyl cation 1A1'D3h
101 CD4 methane-d4 1A1Td
102 CH2D2 methane-d2 1A1C2v
103 CH3D methane-d 1A1C3v
104 CH4 Methane 1A1Td
105 CH4- Methane anion 2A1Td
106 CH4- Methane anion 2A1C3v
107 CHD3 methane-d3 1A1C3v
108 SiH2D2 silane-d2   
109 SiH4 Silane 1A1Td
110 GeH4 Germane 1A1Td
111 SiH5+ Silane, protonated   
112 N Nitrogen atom 4SKh
113 N Nitrogen atom 2DKh
114 N+ Nitrogen atom cation 3PKh
115 P Phosphorus atom 4SKh
116 V Vanadium atom 4FKh
117 V+ Vanadium atom cation 5DKh
118 As Arsenic atomic 4SKh
119 As- Arsenic anion 3PKh
120 As+ Arsenic cation 3PKh
121 PH phosphorus monohydride 3Σ-C∞v
122 AsH Arsenic monohydride 3ΣC∞v
123 AsH Arsenic monohydride 1ΣC∞v
124 AsH+ Arsenic monohydride cation 2ΠC∞v
125 NH2 Amino radical 2B1C2v
126 NH2+ Amino cation 3B1C2v
127 NH2+ Amino cation 1A1C2v
128 AsH2+ Arsenic dihydride cation 1A1C2v
129 NH3 Ammonia 1A1C3v
130 NH3- Ammonia anion 2A1C3v
131 NH3+ ammonia cation 2A2"D3h
132 PH3 Phosphine 1A1C3v
133 PH3+ Phosphine cation 2A1C3v
134 AsH3 Arsine 1A1C3v
135 AsH3+ Arsine cation 2A1C3v
136 AsH4+ Arsonium   
137 NH4 Ammonium radical   
138 NH4+ ammonium cation 1A1Td
139 PH4 Phosphoranyl radical   
140 PH4+ phosphonium cation   
141 O Oxygen atom 3SKh
142 O+ Oxygen atom cation 4SKh
143 S Sulfur atom 3PKh
144 S Sulfur atom   
145 S- Sulfur atom anion 2PKh
146 S+ Sulfur atom cation 4SKh
147 Se Selenium atom 3PKh
148 Se- Selenium atom anion 2PKh
149 Se+ Selenium atom cation 4SKh
150 OH Hydroxyl radical 2ΠC∞v
151 OH- hydroxide anion 1ΣC∞v
152 OH+ hydoxyl cation 3ΣC∞v
153 HS Mercapto radical 2ΠC∞v
154 HS- mercapto anion 1ΣC∞v
155 HS+ sulfur monohydride cation 3ΣC∞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 PO Phosphorus monoxide 2ΠC∞v
399 PS phosphorus sulfide 2ΣC∞v
400 VO Vanadium monoxide 4Σ- 
401 NSe Nitrogen monoselenide 2ΠC∞v
402 AsS Arsenic monosulfide 2ΠC∞v
403 PSe Phosphorus monoselenide 2ΠC∞v
404 AsSe Arsenic monoselenide 2ΠC∞v
405 O2 Oxygen diatomic 3ΣgD∞h
406 O2 Oxygen diatomic 1ΔgD∞h
407 O2- oxygen diatomic anion 2ΠD∞h
408 O2-- dioxygen dianion   
409 O2+ diatomic oxygen cation 2ΠgD∞h
410 SO Sulfur monoxide 3ΣC∞v
411 SO Sulfur monoxide 1ΣC∞v
412 SO+ sulfur monoxide cation 2ΠC∞v
413 S2 Sulfur diatomic 3ΣgD∞h
414 SeO Selenium monoxide 3ΣC∞v
415 Se2 Selenium diatomic 3ΣgD∞h
416 LiOH lithium hydroxide 1ΣC∞v
417 KOH Potassium hydroxide 1ΣC∞v
418 BeOH beryllium monohydroxide 2A'Cs
419 BeOH beryllium monohydroxide 2ΣC∞v
420 HBO Boron hydride oxide 1ΣC∞v
421 HBS hydrogen boron sulfide 1ΣC∞v
422 COH Hydroxymethylidyne   
423 COH+ Carbon Monoxide, protonated 1ΣC∞v
424 HCO Formyl radical 2A'Cs
425 HCO- formyl anion 1A'Cs
426 HCO+ Formyl cation 1ΣC∞v
427 HNO Nitrosyl hydride 1A'Cs
428 HNO+ Nitrosyl hydride cation 2A'Cs
429 NOH Hydroxyimidogen 3A"Cs
430 NOH+ O-protonated nitric oxide 2A'Cs
431 HO2 Hydroperoxy radical 2A"Cs
432 HO2+ Hydroperoxy cation 3A"Cs
433 HSO+ Sulfur Monoxide, S-protonated   
434 SOH Sulfur Hydroxide   
435 SOH+ Sulfur Monoxide, protonated   
436 HS2 Thiosulfeno radical 2A"Cs
437 H2CO Formaldehyde 1A1C2v
438 H2CO- formaldehyde anion 2A'Cs
439 H2CO- formaldehyde anion   
440 H2CO+ formaldehyde cation 2B2C2v
441 HOCH hydroxycarbene 1A'CS trans
442 HOCH hydroxycarbene 1A'CS cis
443 H2CS Thioformaldehyde 1A1C2v
444 H2CS- thioformaldehyde anion   
445 H2CS- thioformaldehyde anion   
446 H2CS+ thioformaldehyde cation 2B2C2v
447 H2CSe Selenoformaldehyde   
448 H2NO nitroxide 2B1C2v
449 H2NO nitroxide 2A'Cs
450 H2O2 Hydrogen peroxide 1AC2
451 H2O2 Hydrogen peroxide 1AgC2h
452 H2O2+ Hydrogen peroxide cation 2A1C2v
453 H2OO water oxide   
454 HOSH hydrogen thioperoxide   
455 H2S2 Disulfane 1AC2
456 H2S2+ hydrogen disulfide cation 2BgC2h
457 H2Se2 hydrogen diselenide   
458 CH2OH Hydroxymethyl radical 2AC1
459 CH2OH+ hydroxymethyl cation 1A'Cs
460 CH3O- methoxy anion 1A1C3v
461 CH3O+ Methoxy cation 3A1C3v
462 H2CSH+ Thioformaldehyde, protonated 1A'Cs
463 NH2OH hydroxylamine 1A'Cs
464 NH2OH+ Hydroxylamine cation   
465 NH3O Ammonia Oxide 1A1C3v
466 H2POH Phosphinous acid 1A1'CS trans
467 H2POH Phosphinous acid 1A1'CS cis
468 H3PO Phosphine oxide 1A1C3v
469 NH2SH Thiohydroxylamine   
470 NH2SH Thiohydroxylamine   
471 NH3S sulfidoazane   
472 CH3OH Methyl alcohol 1A'Cs
473 CH3OH- Methyl alcohol anion 2A'Cs
474 CH3OH- Methyl alcohol anion 2A'CS eclipsed
475 CH3OH+ Methyl alcohol cation 2A"Cs
476 CH3OH+ Methyl alcohol cation 2AC1
477 CH3SH Methanethiol 1A'Cs
478 CH3SH+ Methanethiol cation 2A"Cs
479 SiH3OH silanol   
480 NH2OH2+ protonated hydroxylamine   
481 NH3OH+ N-protonated hydroxylamine   
482 H2OH2O water dimer 1A'Cs
483 CH3OH2+ Methanol, protonated 1A'Cs
484 CH3SH2+ protonated methylsulfide 1A'Cs
485 H5O2+ Dihydroxonium ion 1AC2
486 LiF lithium fluoride 1ΣC∞v
487 LiCl lithium chloride 1ΣC∞v
488 NaF sodium fluoride 1ΣC∞v
489 NaF+ sodium fluoride cation 2ΣC∞v
490 NaCl Sodium Chloride 1ΣC∞v
491 LiBr Lithium Bromide 1ΣC∞v
492 LiF+ lithium fluoride cation 2ΠC∞v
493 BeF- Beryllium monofluoride anion 1ΣC∞v
494 MgF+ magnesium fluoride cation 1ΣC∞v
495 TiCl Titanium Monochloride 4ΣC∞v
496 ZnF Zinc monofluoride 2ΣC∞v
497 CaBr Calcium monobromide   
498 BF Boron monofluoride 1ΣC∞v
499 AlF Aluminum monofluoride 1Σ+C∞v
500 AlCl Aluminum monochloride 1ΣC∞v
501 ScF Scandium monofluoride 1ΣC∞v
502 BBr Boron monobromide 1ΣC∞v
503 GaF Gallium monofluoride 1ΣC∞v
504 GaF+ Gallium monofluoride cation 2ΣC∞v
505 AlBr Aluminum monobromide   
506 GaCl Gallium monochloride 1ΣGC∞v
507 GaCl+ Gallium monochloride cation 2ΣC∞v
508 GaBr Gallium monobromide   
509 CF Fluoromethylidyne 2ΠC∞v
510 SiF silicon monofluoride 2ΠC∞v
511 SiF- silicon monofluoride anion 3ΣC∞v
512 SiF+ silicon monofluoride cation 1ΣC∞v
513 SiCl Clorosilylidyne 2ΠC∞v
514 CBr Carbon monobromide 2ΠC∞v
515 GeF Germanium monofluoride 2ΠC∞v
516 GeF+ Germanium monofluoride cation 1ΣC∞v
517 GeCl Germanium monochloride 2ΠC∞v
518 GeCl+ Germanium monochloride cation   
519 SiBr Silicon monobromide 2ΠC∞v
520 SiBr+ Silicon monobromide cation   
521 NCl nitrogen monochloride 3ΣC∞v
522 AsF Arsenic monofluoride 3ΣC∞v
523 AsF Arsenic monofluoride 1ΔC∞v
524 NBr nitrogen monobromide 3Σ-C∞v
525 AsCl Arsenic monochloride 3ΣC∞v
526 PBr Phosphorus monobromide   
527 FO Oxygen monofluoride 2ΠC∞v
528 ClO Monochlorine monoxide 2ΠC∞v
529 ClO+ chlorine monoxide cation 3ΣC∞v
530 SF Monosulfur monofluoride 2ΠC∞v
531 SF+ sulfur monofluoride cation 3ΣC∞v
532 SCl sulfur monochloride 2ΠC∞v
533 SCl+ sulfur monochloride cation 3ΣgC∞v
534 BrO Bromine monoxide 2ΠC∞v
535 BrO- Bromine monoxide anion 1ΣC∞v
536 BrO+ Bromine monoxide cation   
537 SeF Selenium monofluoride 2ΠC∞v
538 SBr Sulfur monobromide radical   
539 SBr+ Sulfur monobromide cation   
540 SeCl Selenium monochloride 2ΠC∞v
541 SeBr Selenium monobromide   
542 BrCl Bromine monochloride 1ΣC∞v
543 F2 Fluorine diatomic 1ΣgD∞h
544 F2- flourine diatomic anion 2ΣuD∞h
545 F2+ flourine diatomic cation 2ΠgD∞h
546 ClF Chlorine monofluoride 1Σ+C∞v
547 ClF+ clorine monofluoride cation 2ΠC∞v
548 Cl2 Chlorine diatomic 1ΣgD∞h
549 Cl2- chlorine diatomic anion 2ΣuD∞h
550 Cl2+ chlorine diatomic cation 2ΠgD∞h
551 BrF Bromine monofluoride 1ΣC∞v
552 Br2 Bromine diatomic 1ΣgD∞h
553 Br2- bromine diatomic anion 2ΣuD∞h
554 Br2+ bromine diatomic cation 2ΠgD∞h
555 HCF Fluoromethylene 1A'Cs
556 HCF Fluoromethylene 3A"Cs
557 HCCl Chloromethylene 1A'Cs
558 HCCl Chloromethylene 3A"Cs
559 HSiF fluorosilylene   
560 HSiCl Chlorosilylene   
561 HSiBr monobromosilylene   
562 CHBr bromomethylene 1A'Cs
563 CHBr bromomethylene 3A"Cs
564 HOF Hypofluorous acid 1A'Cs
565 HOCl hypochlorous acid 1A'Cs
566 HOCl+ hypochlorous acid cation   
567 HOBr Hypobromous acid 1A'Cs
568 HOBr+ Hypobromous acid cation 2A"Cs
569 F2H+ Fluorine, protonated 1A'Cs
570 FHF- Hydrogen difluoride anion 1ΣgD∞h
571 ClFH+ Chlorine fluoride, F-protonated   
572 FClH+ Chlorine fluoride, Cl-protonated   
573 Cl2H+ Chlorine, protonated 1A'Cs
574 CH2Br bromomethyl radical 2A'Cs
575 CH2Br bromomethyl radical   
576 CH2F fluoromethyl radical 2ACs
577 CH2F+ fluoromethyl cation   
578 CH2Cl+ chloromethyl cation   
579 CH2Cl chloromethyl radical 2A'Cs
580 CH2Cl chloromethyl radical 2B1C2v
581 NH2Cl chloramine 1A'Cs
582 CH3F+ methyl fluoride cation   
583 CD3F methylfluoride-d3 1A1C3v
584 CH3F Methyl fluoride 1A1C3v
585 CD3Cl methyl chloride d3 1A1C3v
586 CH3Cl Methyl chloride 1A1C3v
587 CH3Cl+ Methyl chloride cation   
588 SiH3F monofluorosilane 1A1C3v
589 SiH3Cl chlorosilane 1A1C1
590 CH3Br methyl bromide 1A1C3v
591 GeH3F monofluorogermane   
592 GeH3Cl monochlorogermane   
593 SiH3Br bromosilane 1A1C3v
594 NH3Cl+ protonated monochloroammonia   
595 CH3ClH+ methyl chloride, protonated   
596 NH4Cl Ammonium chloride   
597 LiNe+ Lithium Neon cation   
598 Ne2+ Neon diatomic cation 2ΣuD∞h
599 Ar2 Argon diatomic 1SgD∞h
600 Ar2+ Argon diatomic cation 2ΣuD∞h
601 Li3 Lithium trimer 2B2C2v
602 Li3+ Lithium trimer cation 1A1'D3h
603 C3 carbon trimer 1ΣgD∞h
604 C3 carbon trimer 1A1C2v
605 SiC2 Silicon dicarbide   
606 C3H3 cyclopropenyl radical 2A'Cs
607 C3H4 cyclopropene 1A1C2v
608 CH2CCH2 allene 1A1D2d
609 CH3CCH propyne 1A'C3v
610 C3H5 Allyl radical 2A2C2v
611 C3H5 Allyl radical 2A"Cs
612 C3H5+ Allyl cation 1A1C2v
613 CH3CHCH 1-propenyl radical 2A'Cs
614 C3H6 Cyclopropane 1A1'D3h
615 CH2CHCH3 Propene 1A'Cs
616 C3H7 n-Propyl radical 2A"C1
617 C3H7+ cyclopropane, protonated   
618 CH3CHCH3 Isopropyl radical 2AC2
619 CH3CHCH3+ Isopropyl cation 1AC2
620 C3H8 Propane 1A1C2v
621 Si3H8 trisilane   
622 LiCN lithium cyanide 1ΣC*V LiCN
623 LiCN lithium cyanide 1A'Cs
624 LiCN lithium cyanide 1ΣC*V LiNC
625 NaCN Sodium Cyanide 1ΣC∞v
626 NaCN Sodium Cyanide 1ACs
627 NaCN Sodium Cyanide 1ΣC∞v
628 KCN Potassium cyanide 1ΣC∞v
629 KCN Potassium cyanide 1ΣC∞v
630 KCN Potassium cyanide 1A'Cs
631 ZnCN Zinc monocyanide 2ΣC∞v
632 ZnNC Zinc isocyanide 2ΣC∞v
633 AlCN Aluminum monocyanide   
634 AlNC Aluminum isocyanide   
635 CN2 3H-Diazirin-3-ylidene 1A1C2v
636 CNN Diazocarbene   
637 NCN Cyanoimidogen 3ΣgD∞h
638 NCN Cyanoimidogen 1ΣgD∞h
639 N3 azide radical 2ΠgD∞h
640 N3+ azide cation 3ΣgD∞h
641 N3+ azide cation 3ΣC∞v
642 HCCN cyanomethylene 3A"Cs
643 HCCN cyanomethylene 3ΣC∞v
644 HCCN cyanomethylene   
645 HN3 hydrogen azide 1A'Cs
646 HN3+ Hydrazoic acid cation   
647 HNCNH diiminomethane 1AC2
648 NH2CN cyanamide 1A1C2v
649 HNNNH+ 1,2-Triazadienium   
650 NH2NN+ hydrazoic acid, protonated   
651 CH3CN Acetonitrile 1A1C3v
652 CH3CN- acetonitrile anion 2EC3v
653 CH3CN- acetonitrile anion 2A'Cs
654 CHNCH2 2H-Azirine   
655 CHNHCH 1H-Azirine   
656 H2CCNH Ethenimine   
657 H2CNCH methyleneaminomethylene   
658 HCCNH2 Ethynamine   
659 HCNCH2+ 2H-Azirine cation   
660 HNCNH2+ diiminomethane, protonated 1A'Cs
661 NCNH3+ Cyanamide, protonated 1A1C3v
662 NH2CNH+ cyanamide, cn protonated   
663 NH3CN+ cyanamide, amine protonated   
664 CH2CHNH vinylazine 2A"CS cis
665 CH2CHNH vinylazine 2A"CS trans
666 CH3CHN methylmethaniminyl radical 2A'Cs
667 CH3CHNH ethanimine 1A'CS NH down
668 C2H5NH+ Protonated Aziridine 1A1C2v
669 C2H6N+ aziridine, protonated 1A1C2v
670 NH2CH2NH2 diaminomethane 1A1C2v
671 CH3CH2NH2 Ethylamine   
672 CH3PHCH3 dimethylphosphine 1A'Cs
673 (CH3)2NH2+ dimethylammonium cation 1A1C2v
674 CH3CH2NH3+ ethylamine, protonated 1A'Cs
675 Li2O dilithium oxide 1ΣgD∞h
676 Li2O+ dilithium oxide cation 2ΠD∞h
677 Li2S dilithium sulfide 1ΣGD∞h
678 Li2S dilithium sulfide 1A1C2v
679 Na2O disodium monoxide 1ΣgLinear
680 Na2O disodium monoxide 1A1C2v
681 Na2S Sodium sulfide   
682 Na2S Sodium sulfide   
683 LiO2 Lithium dioxide   
684 NaO2 Sodium superoxide   
685 CCO Dicarbon monoxide 3ΣC∞v
686 CCO Dicarbon monoxide 1ΠC∞v
687 NCO isocyanato radical 2ΠC∞v
688 N2O Nitrous oxide 1ΣC∞v
689 N2O- Nitrous oxide anion 2A'Cs
690 NNS Nitrogen sulfide 1ΣC∞v
691 PPO Phosphorus oxide phosphide 1ΣC∞v
692 CO2 Carbon dioxide 1ΣgD∞h
693 CO2+ Carbon dioxide cation 2ΠC∞v
694 OCS Carbonyl sulfide 1ΣC∞v
695 CS2 Carbon disulfide 1ΣgD∞h
696 CS2- Carbon disulfide anion 2A1C2v
697 TiO2 Titanium dioxide 1A1C2v
698 SiS2 Silicon disulfide 1ΣGD∞h
699 GeO2 Germanium dioxide 1ΣgD∞h
700 OCSe Carbonyl selenide 1ΣC∞v
701 SCSe Carbon sulfide selenide   
702 GeS2 Germanium disulfide 1ΣGD∞h
703 CSe2 Carbon diselenide 1A1D∞h
704 NO2 Nitrogen dioxide 2A1C2v
705 NO2+ Nitrogen dioxide cation 1ΣGD∞h
706 NSO sulfinyl amidogen   
707 SNO Nitrogen oxide sulfide   
708 AsO2 Aresenic dioxide 2A1C2v
709 O3 Ozone 1A1Cs
710 SO2 Sulfur dioxide 1A1C2v
711 SSO Disulfur monoxide 1A'Cs
712 S3 Sulfur trimer 1A1C2v
713 S3 Sulfur trimer   
714 S3- Sulfur trimer anion 2B1C2v
715 S3+ Sulfur trimer cation 2B2C2v
716 SeO2 Selenium dioxide 1A1C2v
717 SeO2+ Selenium dioxide cation 2A1C2v
718 HCCO ketenyl radical 2ΠC∞v
719 HCCO ketenyl radical 2A"Cs
720 HCNO fulminic acid 1ΣC∞v
721 HCNO fulminic acid 1A'Cs
722 HNCS Isothiocyanic acid   
723 HSCN thiocyanic acid 1A'Cs
724 HNNO+ Nitrous oxide, N-protonated 1A'Cs
725 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
726 HCOO formate neutral radical 2A'Cs
727 HOCO Hydrocarboxyl radical 1A'cis
728 HOCO Hydrocarboxyl radical 1A'trans
729 O3H+ protonated ozone 1A'Cs
730 O3H+ protonated ozone   
731 SO2H+ protonated sulfur dioxide 1A'Cs
732 C2H2O Oxirene 1A1C2v
733 CH2CO Ketene 1A1C2v
734 CH2CS Thioketene   
735 Be(OH)2 Beryllium hydroxide   
736 Be(OH)2 Beryllium hydroxide   
737 Mg(OH)2 Magnesium dihydroxide 1AC2
738 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
739 NH2NO Nitrosamide 1AC1
740 H2COO Dioxymethyl radical 2A'Cs
741 H2COO+ dioxymethyl cation 2A'Cs
742 HCOOH Formic acid 1A'Cs
743 HCOOH Formic acid   
744 H2O3 Hydrogen trioxide 1AC2
745 HSSSH trisulfane 1AC2
746 HSSSH trisulfane 1A'Cs
747 NaOCH3 Sodium methoxide 1A1C3v
748 CH2BOH hydroxy(methylene)borane 1A'Cs
749 BH3CO Borane carbonyl 1A1C3v
750 CH3BO Borane, methyloxo- 1A1C3v
751 CH2COH+ ketene, protonated   
752 CH2NOH formaldoxime 1A'Cs
753 CH3NO nitrosomethane 1A'Cs
754 CHONH2 formamide 1A'Planar
755 CHONH2 formamide 1ANon-Planar
756 CNOH3 1,2-oxaziridine 1AC1
757 HOCHNH hydroxymethylimine 1A'CS H all up
758 HOCHNH hydroxymethylimine 1A'CS OH down
759 HOCHNH hydroxymethylimine 1A'CS CH up
760 CHSNH2 thioformamide   
761 NHCHSH Methanimidothioic acid   
762 C2H4O Ethylene oxide 1A1C2v
763 C2H4O+ ethylene oxide cation   
764 CH3CHO Acetaldehyde 1A'Cs
765 CH3CHO+ acetaldehyde cation   
766 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
767 C2H4S Thiirane 1A1C2v
768 CH2CHSH Ethenethiol   
769 CH3CHS Thioacetaldehyde 1A'C1
770 H2CONH2+ protonated formamide 1A'Cs
771 NH2CHOH+ Formamide, O-protonated   
772 CH2(OH)2 methanediol 1AC2
773 CH3SSH Hydrogen methyl disulfide   
774 HSCH2SH Methanedithiol   
775 C2H4OH+ ethylene oxide, protonated 1A'Cs
776 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
777 CH2CH2OH 2-hydroxy ethyl radical 2AC1
778 CH3CHOH 1-hydroxy-ethyl radical 2AC1
779 CH3CHOH+ acetaldehyde, protonated 1A'Cs
780 NH2CH2OH aminomethanol   
781 CH3CH2SH ethanethiol 1A'Cs
782 CH3CH2SH ethanethiol 1AC1
783 CH3SCH3 Dimethyl sulfide 1A1C2v
784 CH3SCH3+ dimethyl sulfide cation   
785 CH3SeCH3 dimethylselenide 1A1C2v
786 CuF2 Copper difluoride 2ΠgD∞h
787 CNF iso cyanogen fluoride 1ΣC∞v
788 BrCN Cyanogen bromide 1ΣC∞v
789 FBO Boron monofluoride monoxide   
790 BeF2 Beryllium fluoride 1ΣgD∞h
791 MgF2 Magnesium fluoride 1ΣgD∞h
792 BeCl2 Beryllium chloride 1ΣgD∞h
793 CaCl2 Calcium Chloride 1ΣgD∞h
794 BeBr2 Beryllium bromide   
795 CaBr2 Calcium dibromide   
796 FCO Carbonyl fluoride 2A'Cs
797 FCO+ Carbonyl fluoride cation 1ΣC∞v
798 ClCO carbonyl monochloride 2A'Cs
799 BF2 Boron difluoride radical 2A1C2v
800 FNO Nitrosyl fluoride 1A'Cs
801 ClNO Nitrosyl chloride 1A'Cs
802 FNS Thionitrosyl fluoride 1A'Cs
803 FSN Thiazyl fluoride 1A'Cs
804 OPCl Phosphorus oxychloride   
805 CF2 Difluoromethylene 1A1D∞h
806 CFCl chlorofluoromethylene 1A'Cs
807 SiF2 Silicon difluoride 1A1C2v
808 SiF2 Silicon difluoride 3B1C2v
809 SiF2+ Silicon difluoride cation 2A1C2v
810 GeF2 Germanium difluoride 1A1C2v
811 GeCl2 Germanium dichloride 1A1C2v
812 CBr2 dibromomethylene 1A1C2v
813 CBr2 dibromomethylene 3B1C2v
814 FOO+ Fluorine dioxide cation   
815 OClO Chlorine dioxide 2B1D∞h
816 OClO- Chlorine dioxide anion 1A'Cs
817 ClSO Sulfur chloride oxide 2A"Cs
818 BrOO Bromine dioxide   
819 PF2 Phosphorus difluoride   
820 PF2+ Phosphorus difluoride cation   
821 FClO chlorosyl fluoride 1A'Cs
822 ClOF Chlorine hypofluorite 1A'Cs
823 SF2 sulfur difluoride 1A1C2v
824 SF2- sulfur difluoride anion 2A'Cs
825 SF2- sulfur difluoride anion 2ΠD∞h
826 SCl2 Sulfur dichloride 1A1C2v
827 SeF2 Selenium difluoride   
828 SeCl2 Selenium Dichloride   
829 SBr2 Sulfur dibromide   
830 SeBr2 Selenium dibromide   
831 F3- trifluoride anion 1ΣgD∞h
832 Cl3- trichloride anion 1ΣgD∞h
833 Br3- tribromide anion   
834 SFCl Sulfur chloride fluoride   
835 HCCF Fluoroacetylene 1ΣC∞v
836 HCCCl Chloroacetylene 1ΣC∞v
837 HCCBr bromoacetylene 1ΣC∞v
838 HFCO+ formyl fluoride cation 2A'Cs
839 CHCl2 dichloromethyl radical 2B1C2v
840 CHCl2 dichloromethyl radical 2A'Cs
841 CHF2 difluoromethyl radical 2ACs
842 CHF2+ difluoromethyl cation   
843 CHFCl Chlorofluoromethyl radical   
844 CHFCl+ Chlorofluoromethyl cation   
845 CHCl2+ dichloromethyl cation   
846 CHBr2 dibromomethyl radical   
847 NHF2 difluoramine   
848 NHCl2 dichloroamine   
849 CH2F2 Methane, difluoro- 1A1C2v
850 SiH2F2 difluorosilane   
851 CH2Cl2 Methylene chloride 1A1C2v
852 CH2BrF Methane, bromofluoro- 1A'Cs
853 CH2BrCl Methane, bromochloro- 1A'Cs
854 CH2Br2 dibromomethane 1A1C2v
855 SiH2Cl2 dichlorosilane 1A1C2v
856 CH3MgBr Methyl Magnesium Bromide   
857 CH2CHF Ethene, fluoro- 1A'Cs
858 CH2FOH fluoromethanol   
859 CH2CH2Cl 2-chloroethyl radical 2A'Cs
860 CHClCH3 1-chloroethyl radical 2AC1
861 C2H5Br Ethyl bromide 1A'Cs
862 KrF2 Krypton difluoride 1ΣGD∞h
863 B4H10 Tetraborane(10) 1A1C2v
864 C4 Carbon tetramer 3ΣgD∞h
865 C4 Carbon tetramer   
866 C4H2 Diacetylene 1ΣgD∞h
867 C4H2+ diacetlyene cation 2ΠgD∞h
868 C4H4 cyclobutadiene 1AgD2h
869 C4H4 Tetrahedrane   
870 CH2CHCHCH2 1,3-Butadiene 1AC2
871 CHCCH2CH3 1-Butyne 1A'Cs
872 CH3CHCHCH2 methylallyl radical 2A"Cs
873 C4H8 methylcyclopropane 1A'Cs
874 CH2CHCH2CH3 1-Butene 1AC1
875 CH3CH2CH2CH3 Butane 1AgAnti
876 CH3CH2CH2CH3 Butane 1AGauche
877 Li3N trilithium nitride 1A'D3h
878 Li3N trilithium nitride 1A1C3v
879 C2N2 Cyanogen 1ΣgD∞h
880 As4 Arsenic tetramer 1A1Td
881 HCCCN+ Cyanoacetylene cation 2ΠC∞v
882 H2CNCN cyanamide, methylene   
883 HNCCNH Ethenediimine   
884 C3H3N+ acrylonitrile cation 2A"Cs
885 CH3N3 methyl azide 1A'Cs
886 NH2CCNH2 Diaminoacetylene 1AC2
887 NH2CH2CN Aminoacetonitrile 1A'Cs
888 CH3NHN2+ methyl azide, protonated 1AC1
889 C2H5CN ethyl cyanide 1A'Cs
890 CH5N3 Guanidine 1AC1
891 C4H6 Bicyclo[1.1.0]butane 1A1C2v
892 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
893 H2NCHCHNH2 diaminoethylene   
894 CH6N3+ guanidinium 1A1'D3h
895 CH6N3+ guanidinium 1A1D3
896 CH7N3 triaminomethane   
897 C4H8 cyclobutane 1A1D2d
898 NH2CH2CH2CH3 1-Propanamine 1A'Cs
899 P(CH3)3 trimethylphosphine 1A1C3v
900 N(SiH3)3 trisilylamine   
901 (CH3)3NH+ protonated trimethyl amine   
902 C3H7NH3+ n-propylamine, protonated 1A'Cs
903 Na2O2 disodium dioxide   
904 K2O2 dipotassium dioxide   
905 C3O Tricarbon monoxide 1ΣC∞v
906 ONNO NO dimer 1Agtrans C2H
907 ONNO NO dimer 1A1cis C2V
908 S2N2 Disulfur dinitride 1AGD2h
909 CS3-- Carbonotrithioate   
910 NO3- nitrate anion 1A1'D3h
911 NO3+ nitrogen trioxide cation 1A1C2v
912 SO3 Sulfur trioxide 1A1'D3h
913 SO3-- Sulfate dianion   
914 SeO3 selenium trioxide 1A1'D3h
915 S4 Sulfur tetramer   
916 S4 Sulfur tetramer   
917 S4 Sulfur tetramer   
918 HNO3 Nitric acid 1A'Cs
919 NH2NO2 nitramide 1A'Cs
920 C3H2O Propadienal   
921 C3H2O Propadienal   
922 C2H2O2 Ethanedial 1AgC2h
923 H2NO3+ Nitric Acid, Protonated 1A1C2v
924 H2SO3 Sulfurous acid 1A'Cs
925 C2H3NO Nitrosoethylene   
926 CH3NCO methylisocyante   
927 HOCH2CN cyanomethanol   
928 CH3NO2 Methane, nitro- 1A'Cs
929 NH2COOH Carbamic acid 1A'Cs
930 NH2COOH Carbamic acid 1AC1
931 H3AlO3 Aluminum hydroxide   
932 H3CO3+ carbonic acid, protonated 1A'C3h
933 CH2CHCHO Acrolein 1A'Cs
934 CH2CHCHO Acrolein   
935 NH2CONH2 Urea 1AC2
936 NH2CONH2 Urea 1A'Cs
937 NH2CONH2 Urea 1A1C2v
938 NH2COOH2+ Carbamic acid, O-protonated 1AC1
939 NH3COOH+ protonated Carbamic acid 1A'Cs
940 CH3COCH2 Acetonyl radical 2A"Cs
941 CH2C(OH)NH2 1-amino vinyl alchohol   
942 CH3C(OH)=NH Ethaninidic acid   
943 CH3CHNOH Acetaldoxime 1A'CS cis
944 HCONHCH3 N-methylformamide 1A'CS cis
945 HCONHCH3 N-methylformamide 1A'CS trans
946 CH3CSNH2 Ethanethioamide   
947 CH5N2O+ urea, N-protonated 1A'Cs
948 H2NCOHNH2+ urea, protonated 1A'Cs
949 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
950 C3H5OH Cyclopropanol 1AC1
951 C3H6O 2-Propen-1-ol 1AC1
952 C3H6O Acetone enol 1A'Cs
953 C3H6O Oxetane 1A1C2v
954 C3H6O Oxetane 1A'Cs
955 CH3CH2CHO Propanal 1A'Cs
956 CH3COCH3- acetone anion 2A'Cs
957 CH3CSCH3 Thioacetone 1A1C2v
958 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
959 C3H7OH 1-Propanol   
960 CH3OC2H5 Ethane, methoxy- 1A'Cs
961 Li2F2 Lithium fluoride dimer   
962 FNO2 Nitryl fluoride 1A1C2v
963 FONO Nitrosyl hypofluorite 1A'CS cis
964 ClONO chlorine nitrite 1A'CS cis
965 CF2O Carbonic difluoride 1A1C2v
966 CF2O+ Carbonic difluoride cation   
967 Cl2CS Thiophosgene 1A1C2v
968 BF3 Borane, trifluoro- 1A'D3h
969 BF3+ boron trifluoride cation 2B2C2v
970 BF3+ boron trifluoride cation   
971 AlF3 Aluminum trifluoride 1A1'D3h
972 BClF2 Chlorodifluoroborane   
973 ScF3 Scandium trifluoride 1A1'D3h
974 BCl3 Borane, trichloro- 1A1'D3h
975 BCl3+ Boron Trichloride cation   
976 GaF3 Gallium trifluoride 1A1'D3h
977 GaCl3 Gallium trichloride 1A1'D3h
978 BBr3 Boron tribromide 1A1'D3h
979 CF3- Trifluoromethyl anion 1A1C3v
980 CF3+ Trifluoromethyl cation 1A1'D3h
981 CF2Cl difluorochloromethyl radical   
982 SiF3 Silicon trifluoride radical 2A1C3v
983 SiF3+ Silicon trifluoride cation 1A1'D3h
984 CFCl2 dichlorofluoromethyl radical   
985 CBr3 tribromomethyl radical   
986 FOOF Perfluoroperoxide 1AC2
987 ClO2F Chloryl fluoride 1A'Cs
988 F2SO Thionyl Fluoride 1A'Cs
989 ClOOCl Dichlorine dioxide 1AC2
990 SSCl2 Thiothionyl chloride   
991 NF3 Nitrogen trifluoride 1A1C3v
992 NCl3 nitrogen trichloride 1A1C3v
993 AsCl3 Arsenous trichloride 1A1C3v
994 NBr3 Nitrogen Tribromide 1A1C3v
995 PBr3 Phosphorus tribromide 1A1C3v
996 SF3 Sulfur trifluoride 2A'Cs
997 ClF3 Chlorine trifluoride 1A1'D3h
998 ClF3 Chlorine trifluoride 1A1C2v
999 HClO3 Chloric Acid 1A'Cs
1000 HClO3 Chloric Acid 1AC1
1001 CHF3 Methane, trifluoro- 1A1C3v
1002 SiHF3 trifluorosilane   
1003 CDCl3 trichloromethane-d 1A1C3v
1004 CHBrF2 Methane, bromodifluoro- 1A'Cs
1005 CHFClBr fluorochlorobromomethane 1AC1
1006 CHBrCl2 Methane, bromodichloro- 1A'Cs
1007 CHBr2F dibromofluoromethane   
1008 NF3H+ protonated nitrogen trifluoride 1A1C3v
1009 AsF3H+ Arsenic trifluoride, protonated   
1010 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1011 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1012 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1013 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1014 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1015 C2H4F2 1,2-difluoroethane 1AgC2H anti
1016 C2H4F2 1,2-difluoroethane 1AC2 gauche
1017 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1018 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1019 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1020 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1021 CH2BrCH2Cl 1-bromo-2-chloroethane   
1022 CH2BrCH2Cl 1-bromo-2-chloroethane   
1023 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1024 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1025 CH2CHCH2F Allyl Fluoride   
1026 CH2CHCH2F Allyl Fluoride   
1027 CH3CHCHF trans-1-Fluoro-1-propene   
1028 CH2FCH2OH 2-fluoroethanol   
1029 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1030 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1031 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1032 CH2FCH2CH3 1-Fluoropropane   
1033 CH3CHFCH3 2-Fluoropropane 1A'Cs
1034 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1035 B5H9 pentaborane9   
1036 C5H4 pentatetraene   
1037 C5H5 cyclopentadienyl radical 2B1C2v
1038 C5H6 Propellane 1A1D3h
1039 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1040 C5H8 Bicyclo[1.1.1]pentane   
1041 C5H8 Ethenylcyclopropane 1A'Cs
1042 CH2N4 1H-Tetrazole 1A'Cs
1043 C3H3N2 imidazolyl radical 2B1C2v
1044 C3H3N2- imidizolyl anion 1A1C2v
1045 C4H4N pyrrolide radical 2A2C2v
1046 C4H4N- pyrrolide anion 1A1C2v
1047 C3H4N2 1H-Imidazole 1A'Cs
1048 C3H4N2 2H-Imidazole 1A1C2v
1049 C3H4N2 4H-Imidazole 1A'Cs
1050 C4H5N Pyrrole 1A1C2v
1051 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1052 C4H6N+ pyrrole, beta-protonated 1A'Cs
1053 C4H6N+ pyrrole, protonated 1A1C2v
1054 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1055 CH3CH2CH2CN Butanenitrile 1A'Cs
1056 NH(C2H5)2 diethylamine 1A'Cs
1057 NC4H12+ tetramethyl ammonium cation 1A1Td
1058 C3O2 Carbon suboxide 1ΣGD∞h
1059 B2O3 diboron trioxide   
1060 B2O3 diboron trioxide   
1061 MgCO3 Magnesium Carbonate 1A1C2v
1062 BeCO3 Beryllium Carbonate 1A1C2v
1063 ONONO Nitrosyl nitrite 1A1C2v
1064 HOONO2 peroxy nitric acid 1AC1
1065 HSO4- bisulfate anion 1A'Cs
1066 C3H2O2 Propiolic acid 1A'Cs
1067 CHOOCHO diformyl ether   
1068 H2SO4 Sulfuric acid 1AC1
1069 H2SeO4 Selenic acid 1AC2
1070 C3H3NO Isoxazole 1A'Cs
1071 C3H3NO Oxazole 1A'Cs
1072 C3H3NS Thiazole   
1073 H3PO4 Phosphoric Acid 1AC3
1074 CH3COCCH 3-butyn-2-one 1A'Cs
1075 C4H4Se selenophene   
1076 C3H4O2 Methyl glyoxal 1A'Cs
1077 HOCHCCHOH allenediol 1AC2
1078 C2H4O3 1,2,3-trioxolane 1A'Cs
1079 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1080 CH3OCH2CN Methoxyacetonitrile 1AC1
1081 CH3SO2NH2 methanesulfonamide 1A'Cs
1082 CH2CHOCHCH2 Vinyl ether 1AC1
1083 CH2CHSCHCH2 Divinyl sulfide   
1084 CH3CH2COOH Propanoic Acid 1A'Cs
1085 HCOOC2H5 Ethyl formate 1A'Cs
1086 C2H6O2S Dimethyl sulfone 1A1C2v
1087 C4H8S Thiophene, tetrahydro- 1AC1
1088 C4H10O 1-Butanol 1A'Cs
1089 C4H10O Methyl propyl ether 1AC1
1090 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1091 C4H9SH 1-Butanethiol   
1092 ClONO2 Chlorine nitrate 1A'Cs
1093 BrONO2 Bromine nitrate 1A'Cs
1094 SO2F2 Sulfuryl fluoride 1A1C2v
1095 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1096 CF2Cl2 difluorodichloromethane 1A1C2v
1097 TiF4 Titanium tetrafluoride 1A1Td
1098 CF3Br Bromotrifluoromethane 1A1C3v
1099 GeF4 Germanium tetrafluoride 1A1Td
1100 CBrCl2F bromodichlorofluoromethane   
1101 CBr2ClF dibromochlorofluoromethane   
1102 CBr2Cl2 dibromodichloromethane 1A1C2v
1103 CFBr3 fluorotribromomethane 1A1C3v
1104 CBr3Cl tribromochloromethane 1A1C3v
1105 CBr4 Carbon tetrabromide 1A1Td
1106 SiBr4 Silicon tetrabromide 1A1Td
1107 GeBr4 Germanium tetrabromide   
1108 ClOF3 Chlorine trifluoride oxide 1A'Cs
1109 SF4 Sulfur tetrafluoride 1A1C2v
1110 SeF4 Selenium tetrafluoride   
1111 SCl4 Sulfur tetrachloride   
1112 HClO4 perchloric acid 1ACs
1113 CF3OH trifluoromethanol 1A'Cs
1114 CH2ClCCCl 1,3-dichloropropyne   
1115 CHCl2CCH 3,3-dichloropropyne   
1116 CHCl2CHO dichloroacetaldehyde   
1117 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1118 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1119 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1120 SiCl3CH3 methyltrichlorosilane 1A1C3v
1121 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1122 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1123 CH2FCH2CH2F 1,3-difluoropropane   
1124 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1125 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1126 C2H2N2O Furazan   
1127 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1128 NH3BF3 Amminetrifluoroboron 1A1C3v
1129 C6H2 hexatriyne 1ΣgD∞h
1130 C6H5- phenyl anion 1A1C2v
1131 C6H6 Prismane   
1132 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1133 C6H6 Benzvalene 1A1C2v
1134 C6H6 Dewar Benzene   
1135 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1136 C6H6 Trimethylenecycopropane 1A'D3h
1137 C6H7+ benzene, protonated 1A1C2v
1138 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1139 C6H10 1,5-Hexadiene 1AgC2
1140 C6H10 3-Hexyne 1A1C2v
1141 C6H12 (E)-hex-3-ene 1AGCi
1142 C6H12 (Z)-hex-3-ene 1AC2
1143 C6H12 2,3-dimethylbut-1-ene 1A'C2
1144 C6H12 hex-1-ene 1A'Cs
1145 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1146 C4H2N2 Fumaronitrile 1AgC2h
1147 C5H6N+ Pyridinium 1A1C2v
1148 Na2CO3 Sodium Carbonate 1A1C2v
1149 MgSO4 Magnesium Sulfate 1A1C2v
1150 N2O4 Dinitrogen tetroxide 1AgD2d
1151 C3H2O3 vinylene carbonate   
1152 C2H2O4 Oxalic Acid 1AgC2h
1153 C2H4N2S2 Ethanedithioamide 1AGC2h
1154 C2H4CO3 Ethylene carbonate 1A1C2v
1155 C2H4CO3 Ethylene carbonate 1AC2
1156 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1157 C5H6O 2H-Pyran   
1158 C5H6O 3-Methylfuran 1A'Cs
1159 C5H6O Pentadienal   
1160 C4H6O2 γ–Butyrolactone 1AC1
1161 C4H6O2 Crotonic Acid 1A'Cs
1162 C3H6O3 1,3,5-Trioxane 1A1C1
1163 C3H6S3 1,3,5-Trithiane 1A1C3v
1164 C5H8O Cyclopentanone 1AC2
1165 C5H8O Methyl cyclopropyl ketone 1A'Cs
1166 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1167 C4H8O2 Ethyl acetate 1A'Cs
1168 C5H10O 2-methylbutyraldehyde 1AC1
1169 C5H10O 3-Pentanone 1A1C2v
1170 C4F2 difluorobutadiyne   
1171 ClCOClCO Oxalyl chloride 1AGC2h
1172 B2Cl4 Diboron tetrachloride 1A1D2
1173 C2ClF3 Ethene, chlorotrifluoro-   
1174 CF2CCl2 difluorodichloroethylene 1A1C2v
1175 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1176 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1177 C2Br4 tetrabromoethene   
1178 CF3OF Trifluoromethylhypofluorite 1A'Cs
1179 SiF5- silicon pentafluoride anion   
1180 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1181 SF5 Sulfur pentafluoride 2A1C4v
1182 SF5+ pentafluoro sulfur cation 1A1'D3h
1183 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1184 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1185 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1186 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1187 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1188 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1189 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1190 CF3COOH trifluoroacetic acid 1A'Cs
1191 C4H3ClO Furan, 2-chloro 1A'Cs
1192 C4H3ClO Furan,3-chloro 1A'Cs
1193 C4H8O2 Butanoic acid 1AC1
1194 C7H7 cycloheptatrienyl radical 2A2C2v
1195 C7H7+ cycloheptatrienyl cation 1A1'D7h
1196 C7H14 cycloheptane 1AC2
1197 CH(CN)3 tricyanomethane   
1198 HN=C=C(CN)2 Dicyanoketenimine   
1199 C6H6O 2,5-Cyclohexadienone 1A1C2v
1200 C5H8O2 Acetylacetone 1AC2
1201 C7H10 Norbornene   
1202 F2CCCF2 tetrafluoroallene   
1203 CF3COO- trifluoro acetate anion 1A'Cs
1204 CF3COF trifluoroacetyl fluoride 1A'Cs
1205 PF6 Hexafluorophosphate neutral 2B2C2v
1206 PF6- Hexafluorophosphate ion 1A1GOh
1207 SF6 Sulfur Hexafluoride 1A1GOh
1208 SeF6 Selenium hexafluoride 1A1GOh
1209 SF5Cl sulfur chloropentafluoride 1A1C4v
1210 CF3CHF2 pentafluoroethane 1A'Cs
1211 C8H6 Calicene 1A1C2v
1212 C8H6 benzocyclobutadiene 1A1C2v
1213 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1214 S4N4 Tetrasulfur tetranitride   
1215 C6H5CHO benzaldehyde 1A'Cs
1216 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1217 C4F4 tetrafluorcyclobutadiene 1AGC2h
1218 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1219 C2Cl6 hexachloroethane 1A1gD3d
1220 C6H4F2 1,4-difluorobenzene 1AgD2h
1221 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1222 C6H4Cl2 1,4-dichlorobenzene   
1223 C6H5NO nitrosobenzene 1A'Cs
1224 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1225 C9H20 Nonane 1A1C2v
1226 C(CN)4 tetracyanomethane 1A1Td
1227 CH3COC6H5 acetophenone 1AC1
1228 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1229 C3F6 hexafluoropropene   
1230 C8H18O 1-Octanol   
1231 C10H8 Azulene 1A1C2v
1232 C10H8 naphthalene 1AgD2h
1233 C10H10 bullvalene   
1234 C4F6 perfluorobutadiene 1AgC2h
1235 B12H12-- Dodecahydrododecaborate(2-)   
1236 C12H8 biphenylene 1AgD2h
1237 S2F10 disulphur decafluoride   
1238 C6H5COC6H5 benzophenone 1AC2

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 Be- Beryllium atom anion be-  
21 Mg- Magnesium atom anion mg-  
22 Ca Calcium atom ca  
23 Ca- Calcium atom anion ca-  
24 Ca+ Calcium atom cation ca+  
25 Zn Zinc atom zn  
26 Zn- Zinc atom anion zn-  
27 Zn+ Zinc atom cation zn+  
28 BeH- berylium monohydride anion beh-  
29 BeH+ beryllium monohydride cation beh+  
30 MgH- magnesium monohydride anion mgh-  
31 MgH+ magnesium monohydride cation mgh+  
32 ZnH Zinc monohydride znh  
33 CaH2 Calcium Hydride cah2  
34 ZnH2 Zinc hydride znh2  
35 B- Boron atom anion b-  
36 BH- boron monohydride anion bh-  
37 BH+ boron monohydride cation bh+  
38 AlH aluminum monohydride alh  
39 AlH- aluminum monohydride anion alh-  
40 AlH+ aluminum monohydride cation alh+  
41 BH2 boron dihydride bh2  
42 AlH2 aluminum dihydride alh2  
43 AlH2- aluminum dihydride anion alh2-  
44 AlH2+ aluminum dihydride cation alh2+  
45 BH3- boron trihydride anion bh3-  
46 AlH3+ aluminum trihydride cation alh3+  
47 AlH4- Aluminum tetrahydride anion alh4-  
48 C- Carbon atom anion c-  
49 Ti Titanium atom ti  
50 Ti- Titanium atom anion ti-  
51 Ti+ Titanium atom cation ti+  
52 Sn Tin atom sn  
53 Sn+ Tin cation sn+  
54 CH- methylidyne anion ch-  
55 CH+ Methylidyne cation ch+  
56 SiH2 silicon dihydride sih2  
57 SiH2- silicon dihydride anion sih2-  
58 SiH2+ silicon dihydride cation sih2+  
59 SiH3- Silyl anion sih3-  
60 CH4+ Methane cation ch4+  
61 SiH4+ Silane cation sih4+  
62 SnH4 Stannane snh4  
63 N- Nitrogen atom anion n-  
64 P- Phosphorus atom anion p-  
65 P+ Phosphorus atom cation p+  
66 Sb Antimony atom sb  
67 NH Imidogen nh  
68 NH- Imidogen anion nh-  
69 NH+ imidogen cation nh+  
70 PH- phosphorus monohydride anion ph-  
71 PH+ phosphorus monohydride cation ph+  
72 SbH Antimony monohydride sbh  
73 ND2 Amidogen-d2 nd2  
74 NH2- amino anion nh2-  
75 PH2 Phosphino radical ph2  
76 PH2- Phosphino anion ph2-  
77 PH2+ Phosphino cation ph2+  
78 AsH2 Arsenic dihydride ash2  
79 ND3 Ammonia-d3 nd3  
80 SbH3 Stibine sbh3  
81 O- Oxygen atom anion o-  
82 Cr Chromium atom cr  
83 Te Tellurium atom te  
84 Te+ Tellurium atom cation te+  
85 DO Hydroxyl-d od  
86 DS Mercapto-d ds  
87 CrH Chromium hydride crh  
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 anion po-  
217 PO+ phosphorus monoxide cation po+  
218 PS- phosphorus monosulfide anion ps-  
219 PS+ phosphorus monosulfide cation ps+  
220 AsO Arsenic monoxide aso  
221 SO- sulfur monoxide anion so-  
222 S2- sulfur diatomic anion s2-  
223 S2+ sulfur diatomic cation s2+  
224 SeO- selenium monoxide anion seo-  
225 SeO+ selenium monoxide cation seo+  
226 SeS Selenium monosulfide ses  
227 SeS- selenium monosulfide anion ses-  
228 SeS+ selenium monosulfide cation ses+  
229 TeO Tellurium monoxide teo  
230 Se2- selenium diatomic anion se2-  
231 Se2+ selenium diatomic cation se2+  
232 Te2 Tellurium diatomic te2  
233 NaOH sodium hydroxide naoh  
234 MgOH magnesium hydroxide mgoh  
235 CaOH Calcium monohydroxide caoh  
236 HCS Thioformyl radical hcs  
237 HCS- Thioformyl anion hcs-  
238 HCS+ Thioformyl cation hcs+  
239 HNO- Nitrosyl hydride anion hno-  
240 HNS Sulfur imide hns  
241 HNS- Sulfur imide anion hns-  
242 HO2- Hydroperoxy anion ho2-  
243 CH3O Methoxy radical ch3o  
244 CH3S thiomethoxy ch3s  
245 H3O2+ hydrogen peroxide, protonated h3o2+  
246 CH3SeH Methane selenol ch3seh  
247 H2ONH3 Water Ammonia Dimer h2onh3  
248 LiCl- lithium chloride anion licl-  
249 LiCl+ lithium chloride cation licl+  
250 NaF- sodium fluoride anion naf-  
251 KF Potassium Fluoride kf  
252 NaCl- sodium chloride anion nacl-  
253 NaCl+ sodium chloride cation nacl+  
254 KCl Potassium Chloride kcl  
255 CuF Copper monofluoride cuf  
256 LiBr- lithium bromide anion libr-  
257 LiBr+ lithium bromide cation libr+  
258 CuCl Copper monochloride cucl  
259 NaBr Sodium Bromide nabr  
260 NaBr- sodium bromide anion nabr-  
261 NaBr+ sodium bromide cation nabr+  
262 KBr Potassium Bromide kbr  
263 LiI Lithium Iodide lii  
264 NaI Sodium Iodide nai  
265 KI Potassium Iodide ki  
266 LiF- lithium fluoride anion lif-  
267 BeF Beryllium monofluoride bef  
268 BeF+ Beryllium monofluoride cation bef+  
269 BeCl beryllium monochloride becl  
270 MgF Magnesium monofluoride mgf  
271 MgF- magnesium fluoride anion mgf-  
272 CaF Calcium monofluoride caf  
273 MgCl magnesium monochloride mgcl  
274 MgCl- magnesium monochloride anion mgcl-  
275 MgCl+ magnesium monochloride cation mgcl+  
276 CaCl calcium monochloride cacl  
277 ZnF- Zinc monofluoride anion znf-  
278 ZnF+ Zinc monofluoride cation znf+  
279 ZnCl Zinc monochloride zncl  
280 BeCl- beryllium monochloride anion becl-  
281 BeCl+ beryllium monochloride cation becl+  
282 BF- Boron monofluoride anion bf-  
283 BF+ Boron monofluoride cation bf+  
284 AlF- Aluminum monofluoride anion alf-  
285 AlF+ Aluminum monofluoride cation alf+  
286 BCl boron monochloride bcl  
287 BCl- boron monochloride anion bcl-  
288 BCl+ boron monochloride cation bcl+  
289 AlCl- aluminum monochloride anion alcl-  
290 AlCl+ aluminum monochloride cation alcl+  
291 AlI Aluminum monoiodide ali  
292 CF- carbon monofluoride anion cf-  
293 CF+ carbon monofluoride cation cf+  
294 CCl carbon monochloride ccl  
295 CCl- carbon monochloride anion ccl-  
296 CCl+ carbon monochloride cation ccl+  
297 SiCl- silicon monochloride anion sicl-  
298 SiCl+ silicon monochloride cation sicl+  
299 NF nitrogen fluoride nf  
300 NF- nitrogen monofluorine anion nf-  
301 NF+ nitrogen monofluoirde cation nf+  
302 NCl- nitrogen monochloride anion ncl-  
303 NCl+ nitrogen monochloride cation ncl+  
304 PF phosphorus monofluoride pf  
305 PF- phosphorus monofluoride anion pf-  
306 PF+ phosphorus monofluoride cation pf+  
307 PCl phosphorus chloride pcl  
308 PCl- phosphorus monochloride anion pcl-  
309 PCl+ phosphorus monochloride cation pcl+  
310 SbF Antimony monofluoride sbf  
311 SbCl Antimony monochloride sbcl  
312 FO- flourine oxide anion fo-  
313 FO+ fluorine monoxide cation fo+  
314 ClO- chlorine monoxide anion clo-  
315 SF- sulfur monofluoride anion sf-  
316 SCl- sulfur monochloride anion scl-  
317 IO Iodine monoxide io  
318 ClF- clorine monofluoride anion clf-  
319 BrF- bromine fluoride anion brf-  
320 BrF+ bromine fluoride cation brf+  
321 BrCl- bromine chloride anion brcl-  
322 BrCl+ bromine chloride cation brcl+  
323 IF Iodine monofluoride if  
324 ICl Iodine monochloride icl  
325 IBr Iodine monobromide ibr  
326 I2 Iodine diatomic i2  
327 I2+ Iodine diatomic cation i2+  
328 DOCl Hypochlorous acid-d docl  
329 HOI Hypoiodous acid hoi  
330 FHF Hydrogen difluoride fhf  
331 NH2F monofluoroamine nh2f  
332 H2F2 Hydrogen fluoride dimer h2f2  
333 CH3I methyl iodide ch3i  
334 SiH3I Silyl Iodide sih3i  
335 Ne2 Neon diatomic ne2  
336 C3+ carbon trimer cation c3+  
337 C3H3 Propargyl radical propargyl  
338 C3H3- Propargyl anion c3h3-  
339 C3H3+ cyclopropenyl cation cpr+  
340 C3H3+ Propargyl cation c3h3+  
341 Zn(CH3)2 dimethyl zinc dmz  
342 SiH2(CH3)2 dimethylsilane dms  
343 CuCN Copper cyanide cucn  
344 N3- azide anion n3-  
345 HCNN diazomethyl radical hcnn  
346 CH2N2 diazirine ch2n2  
347 CH2NN diazomethane ch2nn  
348 CH3CN+ Acetonitrile cation ch3cn+  
349 CH3NC methyl isocyanide ch3nc  
350 NHCHNH2 aminomethanimine cn2h4  
351 C2H5N Aziridine c2h5n  
352 CH2CHNH2 aminoethene aminoethene  
353 CH2NCH3 N-methylmethanimine nmm  
354 NH2BHNH2 diaminoborane nh2bhnh2  
355 CH3NHCH3 Dimethylamine ch3nhch3  
356 NH2CH2NH3+ diaminoethane, protonated pdam  
357 CNO- fulminate cno-  
358 NCO- cyanate nco-  
359 SCN thiocyanato radical scn  
360 SCN- thiocyanide anion scn-  
361 BO2 Boron dioxide bo2  
362 BO2- Boron dioxide anion bo2-  
363 BO2+ Boron dioxide cation bo2+  
364 N2O+ Nitrous oxide cation n2o+  
365 CO2- Carbon dioxide anion co2-  
366 OCS+ Carbonyl sulfide cation cos+  
367 SiO2 silicon dioxide sio2  
368 CS2+ Carbon disulfide cation cs2+  
369 SCTe Carbon sulfide Telluride scte  
370 NO2- Nitrogen dioxide anion no2-  
371 PO2 Phosphorus dioxide po2  
372 PO2- Phosphorus dioxide anion po2-  
373 PO2+ Phosphorus dioxide cation po2+  
374 O3- Ozone anion o3-  
375 O3+ Ozone cation o3+  
376 SO2- Sulfur dioxide anion so2-  
377 SO2+ Sulfur dioxide cation so2+  
378 TeO2 Tellurium Dioxide teo2  
379 CS2H+ Carbon disulfide, protonated cs2h+  
380 HNCO Isocyanic acid hnco  
381 HOCN cyanic acid hocn  
382 HCO2- formate anion hco2-  
383 HNNO nitrosoazane hnno  
384 HOCO+ Hydrocarboxyl cation hoco+  
385 HNO2 Nitrous acid hno2  
386 HNO2+ nitrous acid cation hno2+  
387 CH2CO+ Ketene cation ch2co+  
388 HCCOH ethynol hccoh  
389 CH2O2 Dioxirane diox  
390 CH2CHO Vinyloxy radical ch2cho  
391 CH3CO Acetyl radical ch3co  
392 CH3CO- Acetyl anion ch3co-  
393 CH3CO+ acetyl cation ch3co+  
394 CH2OOH CH2OOH radical ch2ooh  
395 CH3OO methylperoxy radical ch3oo  
396 CH3OO- methylperoxy anion ch3oo-  
397 CH3OO+ methylperoxy cation ch3oo+  
398 CH2CHOH ethenol ch2choh  
399 NH3CHO+ Formamide, N-Protonated nh3cho+  
400 CH3OOH Methyl peroxide ch3ooh  
401 H2OH2CO water formaldehyde dimer h2oh2co  
402 CH3CH2O Ethoxy radical ethoxy  
403 CH3OCH2 methoxymethyl radical ch3och2  
404 CH3CH2OH Ethanol etoh  
405 CH3OCH3 Dimethyl ether meome  
406 CH3OHH2O methanol water dimer ch3ohh2o  
407 H2OCH3OH water methanol dimer h2och3oh  
408 ZnF2 Zinc difluoride znf2  
409 FCN Cyanogen fluoride fcn  
410 ClCN chlorocyanogen clcn  
411 ICN Cyanogen iodide icn  
412 MgCl2 Magnesium dichloride mgcl2  
413 ZnCl2 Zinc dichloride zncl2  
414 CaF2 Calcium difluoride caf2  
415 BrNO Nitrosyl bromide brno  
416 INO Nitrosyl iodide ino  
417 CF2- Difluoromethylene anion cf2-  
418 CF2+ Difluoromethylene cation cf2+  
419 CCl2 dichloromethylene ccl2  
420 CCl2- dichloromethylene anion ccl2-  
421 CCl2+ dichloromethylene cation ccl2+  
422 SiCl2 Dichlorosilylene sicl2  
423 FOO Dioxygen monofluoride radical foo  
424 ClOO chloroperoxy radical cloo  
425 ClOO+ chloroperoxy cation cloo+  
426 OClO+ Chlorine dioxide cation oclo+  
427 ClS2 Sulfur chloride cls2  
428 OBrO Bromine dioxide radical obro  
429 NF2 Difluoroamino radical nf2  
430 NF2+ Difluoroamino cation nf2+  
431 F2O Difluorine monoxide f2o  
432 SF2+ sulfur difluoride cation sf2+  
433 Cl2O Dichlorine monoxide cl2o  
434 BrOCl Bromine hypochlorite brocl  
435 BrOBr Bromine oxide brobr  
436 I3- triiodide i3-  
437 HCCF+ fluoroacetylene cation hccf+  
438 HFCO formyl fluoride hfco  
439 COHCl Formyl chloride cohcl  
440 COHBr Formyl bromide cohbr  
441 BHF2 Difluoroborane bhf2  
442 BHCl2 Borane, dichloro- bhcl2  
443 HOClO Chlorous acid hoclo  
444 CH2FCl fluorochloromethane ch2fcl  
445 CH2FI fluoroiodomethane ch2fi  
446 CH2ClI chloroiodomethane ch2cli  
447 CH2BrI bromoiodomethane ch2bri  
448 CH2I2 Diiodomethane ch2i2  
449 CH2CHF+ fluoroethene cation ch2chf+  
450 C2H3Cl Ethene, chloro- ch2chcl  
451 C2H3Br vinyl bromide c2h3br  
452 C2H3I Vinyl iodide c2h3i  
453 CH3OCl methyl hypochlorite ch3ocl  
454 C2H5F fluoroethane c2h5f  
455 CH3CH2Cl Ethyl chloride c2h5cl  
456 CH3SiFH2 fluoromethylsilane ch3sifh2  
457 C2H5I Ethyl iodide c2h5i  
458 XeF2 Xenon difluoride xef2  
459 C4+ Carbon tetramer cation c4+  
460 C2H3CCH 1-Buten-3-yne c2h3cch  
461 H2CCCCH2 Butatriene h2cccch2  
462 C4H6 1-Methylcyclopropene c3100047  
463 C4H6 Cyclobutene c822355  
464 C4H6 Methylenecyclopropane c6142730  
465 CH2CCHCH3 1,2-Butadiene butad12  
466 CH3CCCH3 2-Butyne c503173  
467 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
468 CH3CHCHCH3 2-Butene, (E)- bute2e  
469 CH3CHCHCH3 2-Butene, (Z)- bute2z  
470 B(CH3)3 trimethylborane bme3  
471 Al(CH3)3 trimethyl aluminum tma  
472 C(CH3)3 Tert-butyl radical tbutyl  
473 CH2CH(CH3)2 Isobutyl radical isobutyl  
474 CH3CHCH2CH3 2-Butyl radical butyl2  
475 CH3CH(CH3)CH3 Isobutane isobutane  
476 SiH(CH3)3 trimethylsilane trimsi  
477 C2N2+ Cyanogen cation c2n2+  
478 P4 Phosphorus tetramer p4  
479 HCCCN Cyanoacetylene hcccn  
480 C3H3N acrylonitrile ch2chcn  
481 C3H7N Cyclopropylamine cpram  
482 C3H7N Azetidine azet  
483 C2H8N2 Ethylenediamine ethdiam  
484 CH3NHNHCH3 dimethyl hydrazine dmh  
485 CH3CH(NH2)CH3 2-Propanamine pram2  
486 N(CH3)3 Trimethylamine trimeam  
487 As(CH3)3 trimethyl arsine tmas  
488 Li2O2 dilithium dioxide li2o2  
489 B2O2 Diboron dioxide b2o2  
490 CO3 Carbon trioxide co3  
491 CO3-- carbonate co3--  
492 NO3 Nitrogen trioxide no3  
493 SO3- Sulfur trioxide anion so3-  
494 SO3+ Sulfur trioxide cation so3+  
495 TeO3 Tellurium trioxide teo3  
496 HCO3- bicarbonate anion hco3-  
497 HSO3 Hydroxysulfonyl radical hso3  
498 C2H2CO cyclopropenone c2h2co  
499 HCCCHO 2-propynal hcccho  
500 C2H2O2+ Ethanedial cation c2h2o2+  
501 H2CO3 Carbonic acid h2co3  
502 H2CS3 thiocarbonic acid h2cs3  
503 CH3COO- acetate anion ch3coo-  
504 CH3ONO Methyl nitrite ch3ono  
505 H3BO3 Boric acid h3bo3  
506 C3H4O 2-Propyn-1-ol c107197  
507 C3H4O allenol c9000071  
508 C3H4O Cyclopropanone cpone  
509 C3H4O Methylketene c6004440  
510 NH2CONH2+ Urea cation urea+  
511 NH2CSNH2 Thiourea thiourea  
512 C2H4O2 1,3-dioxetane c2h4o2  
513 CH3COOH Acetic acid ch3cooh  
514 CH3OCHO methyl formate ch3ocho  
515 CHOCH2OH hydroxy acetaldehyde haa  
516 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
517 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
518 HCOOHH2O Formic acid water dimer hcoohh2o  
519 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
520 CH3CONH2 Acetamide acetamide  
521 C2H5OO ethylperoxy radical c2h5oo  
522 C3H6O Propylene oxide prox  
523 CH3COCH3 Acetone acetone  
524 C3H6S Thietane thietane  
525 C3H6S Thiirane, methyl- methiirane  
526 C2H6O2 1,2-Ethanediol ethdiol  
527 CH3OOCH3 dimethylperoxide dmp  
528 CH3SOCH3 Dimethyl sulfoxide dmso  
529 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
530 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
531 CH3COHCH3+ acetone, protonated acetoneh+  
532 CH3CHOHCH3 Isopropyl alcohol isoproh  
533 C3H7SH 1-Propanethiol prsh  
534 CH3CHSHCH3 2-Propanethiol isoprsh  
535 CH3SCH2CH3 Ethane, (methylthio)- etsme  
536 H2OCH3OCH3 water dimethylether dimer h2och3och3  
537 Na2F2 Sodium Fluoride Dimer na2f2  
538 Na2Cl2 Disodium dichloride na2cl2  
539 C2F2 difluoroacetylene c2f2  
540 C2Cl2 dichloroacetylene c2cl2  
541 C2Cl2+ dichloroacetylene cation c2cl2+  
542 ClNO2 Nitryl chloride clno2  
543 BrONO Bromine nitrite brono  
544 N2F2 (Z)-Difluorodiazene n2f2_z  
545 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
546 COFCl Carbonic chloride fluoride cofcl  
547 CCl2O Phosgene cl2co  
548 COBr2 Carbonic dibromide cobr2  
549 BF3- Borane, trifluoro- anion bf3-  
550 AlF2Cl Aluminum chloride difluoride alclf2  
551 AlFCl2 Aluminum dichloride fluoride alcl2f  
552 AlCl3 Aluminum trichloride alcl3  
553 AlBr3 Aluminum Bromide albr3  
554 ClO3 Chlorine trioxide clo3  
555 ClO3- chlorate anion clo3-  
556 BrO3- Bromate anion bro3-  
557 CF3 Trifluoromethyl radical cf3  
558 CCl3 Trichloromethyl radical ccl3  
559 CCl3- Trichloromethyl anion ccl3-  
560 CCl3+ Trichloromethyl cation ccl3+  
561 SiCl3 trichlorosilyl radical sicl3  
562 SiCl3+ trichlorosilyl cation sicl3+  
563 FSSF Difluorodisulfane fssf  
564 S2F2 Thio-thionyl fluoride s2f2  
565 SOCl2 thionyl chloride socl2  
566 SeOCl2 selenium oxychloride seocl2  
567 NF3- Nitrogen trifluoride anion nf3-  
568 NF3+ Nitrogen trifluoride cation nf3+  
569 PF3 Phosphorus trifluoride pf3  
570 AsF3 Arsenic trifluoride asf3  
571 PCl3 Phosphorus trichloride pcl3  
572 SbF3 Antimony Trifluoride sbf3  
573 SbCl3 Antimony Trichloride sbcl3  
574 AsBr3 Arsenic tribromide asbr3  
575 NI3 Nitrogen triiodide ni3  
576 PI3 Phosphorus triiodide pi3  
577 ClSSCl Disulfur dichloride s2cl2  
578 BrF3 Bromine trifluoride brf3  
579 IF3 iodone trifluoride if3  
580 CHF2Cl difluorochloromethane chf2cl  
581 CHFCl2 fluorodichloromethane chfcl2  
582 CHCl3 Chloroform chcl3  
583 SiHCl3 Trichlorosilane sihcl3  
584 CHF2I difluoroiodomethane chf2i  
585 CHFClI fluorochloroiodomethane chfcli  
586 CHCl2I dichloroiodomethane chcl2i  
587 CHClBr2 Methane, dibromochloro- chclbr2  
588 CHBr3 bromoform chbr3  
589 CHI3 Iodoform chi3  
590 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
591 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
592 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
593 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
594 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
595 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
596 C2H2Br2 1,1-dibromoethene c2h2br2  
597 CH2FCHO Fluoroacetaldehyde ch2fcho  
598 CH3COF Acetyl fluoride ch3cof  
599 CH2ClCHO chloroacetaldehyde ch2clcho  
600 CH3COCl Acetyl Chloride ch3cocl  
601 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
602 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
603 CH2CFCH3 2-fluoropropene 2fpro  
604 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
605 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
606 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
607 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
608 CH3CH2CH2Br n-propyl bromide prbr  
609 CH3CHBrCH3 i-propyl bromide iprbr  
610 C3H9O+ trimethyl oxonium cation c3h9o+  
611 C5H5- cylopentadienyl anion c5h5-  
612 C5H6 1,3-Cyclopentadiene c542927  
613 C5H6 1-Buten-3-yne, 2-methyl- c78808  
614 C5H6 3-Penten-1-yne, (E)- c2004695  
615 C5H6 3-Penten-1-yne, (Z)- c1574409  
616 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
617 C5H6 Cyclopropylacetylene c6746947  
618 C5H7 1,3-pentadienyl radical pdyl  
619 C5H7 cyclopentenyl radical cpyl  
620 C5H8 1,2-Butadiene, 3-methyl- c598254  
621 C5H8 1,2-Pentadiene c591957  
622 C5H8 1,3-Butadiene, 2-methyl- c78795  
623 C5H8 1,3-Pentadiene, (E)- c2004708  
624 C5H8 1,4-Pentadiene c591935  
625 C5H8 1-pentyne a1pentyne  
626 C5H8 2,3-Pentadiene c591968  
627 C5H8 Cyclobutane, methylene- c1120565  
628 C5H8 Cyclopentene c142290  
629 CH3CCCH2CH3 2-Pentyne 2pentyne  
630 C5H10 1-Butene, 2-methyl- c563462  
631 C5H10 2-Butene, 2-methyl- c513359  
632 C5H10 2-Pentene, (E)- c646048  
633 C5H10 2-Pentene, (Z)- c627203  
634 C5H10 Cyclopentane c287923  
635 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
636 CH2CHCH2CH2CH3 1-pentene pentene  
637 C5H11 2-Methylbut-2-yl radical c4348350  
638 C5H12 Butane, 2-methyl- buta2  
639 C5H12 Pentane pentane  
640 C5H12 Propane, 2,2-dimethyl- neopentane  
641 Si(CH3)4 tetramethylsilane tms  
642 N2O3 Dinitrogen trioxide n2o3  
643 C3H2N2 Malononitrile c3h2n2  
644 C2H3N3 1H-1,2,4-Triazole c288880  
645 C3H4N2 1H-Pyrazole 1hpyraz  
646 C4H5N (E)-2-Butenenitrile c627269  
647 C4H5N (Z)-2-Butenenitrile c1190767  
648 C4H5N 2H-pyrrole pyrrole2  
649 C4H5N 3H-pyrrole pyrrole3  
650 C4H5N Cyclopropanecarbonitrile c5500210  
651 CH2CHCH2CN Allylcyanide ch2chch2cn  
652 C3H6N2 3-Aminopropionitrile c151188  
653 C5H8 Bicyclo[2.1.0]pentane c185944  
654 C5H8 Spiropentane c157404  
655 C4H9N Cyclobutylamine cbam  
656 C4H9N Pyrrolidine pyrrolidine  
657 C3H10N2 1,2-Diaminopropane diampr12  
658 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
659 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
660 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
661 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
662 C3O2+ Carbon suboxide cation c3o2+  
663 CaCO3 Calcium Carbonate caco3  
664 PO4--- phosphate po4---  
665 SO4-- sulfate so4--  
666 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
667 CHOCOOH oxo acetic acid oaa  
668 CH3C(O)OO acetyl peroxy radical ch3coo2  
669 CH3NO3 Methyl nitrate ch3no3  
670 C4H4O Furan furan  
671 C4H4O+ Furan cation furan+  
672 C4H4S Thiophene furans  
673 C3H4O2 β–Propiolactone beta  
674 C3H4O2 2-Propenoic acid propenoic2  
675 C3H4O2 propanedial propanedial  
676 C3H4O2 propenalol propenalol  
677 C2H4O3 trioxolane124 triox  
678 HOCH2COOH Hydroxyacetic acid hac  
679 CH2CHCONH2 Acrylamide c79061  
680 CH5N3S Hydrazinecarbothioamide c79196  
681 H2NCH2COOH Glycine glycine  
682 C4H6O cis-2-butenal butenal2c  
683 C4H6O Cyclobutanone cbutone  
684 C4H6O Furan, 2,3-dihydro- furan23h  
685 C4H6O Furan, 2,5-dihydro- furan25h  
686 CHOCHCHCH3 2-Butenal butenal2  
687 C4H6S Thiophene, 2,3-dihydro- thiop23h  
688 C4H6S Thiophene, 2,5-dihydro- thiop25h  
689 C2H6N2O Urea, methyl- c598505  
690 C3H6O2 1,3-Dioxolane dioxolane  
691 CH3COOCH3 methyl acetate aame  
692 CH3SSSCH3 dimethyl trisulfide c2h6s3  
693 C3H7NO dimethylformamide dmf  
694 C3H7NO Propanamide propanam  
695 C2H3OC2H5 Ethene, ethoxy- c109922  
696 C4H8O Cyclobutanol c2919235  
697 C4H8O Furan, tetrahydro- thf  
698 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
699 CH3COCH2CH3 2-Butanone buta2one  
700 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
701 CHOCH2CH2CH3 Butanal butanal  
702 C3H8O2 1,3-Propanediol c504632  
703 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
704 C3H8O2 Methane, dimethoxy- c109875  
705 C3H8O2 Propylene glycol c57556  
706 C3H8S2 1,3-Propanedithiol c109808  
707 C4H10O 1-Propanol, 2-methyl- c78831  
708 C4H10O 2-Butanol, (.+/-.)- butanol2  
709 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
710 C4H10O Ethoxy ethane etoet  
711 C4H10O Propane, 2-methoxy- c598538  
712 C4H10O+ 1-Butanol cation butanol1+  
713 C2H5SC2H5 Diethyl sulfide etset  
714 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
715 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
716 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
717 FNO3 Fluorine nitrate fno3  
718 TiCl4 Titanium tetrachloride ticl4  
719 ClO4- perchlorate anion clo4-  
720 BF4- tetrafluoroboron anion bf4-  
721 ClFO3 Perchloryl fluoride clfo3  
722 SO2Cl2 Sulfuryl chloride so2cl2  
723 F3NO Nitrogen trifluoride oxide f3no  
724 F3PO Phosphoryl fluoride pf3o  
725 Cl3PO Phosphoryl chloride pcl3o  
726 CF4 Carbon tetrafluoride cf4  
727 SiF4 Silicon tetrafluoride sif4  
728 CFCl3 Trichloromonofluoromethane cfcl3  
729 CCl4 Carbon tetrachloride ccl4  
730 CCl4+ Carbon tetrachloride cation ccl4+  
731 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
732 SiCl4 Silane, tetrachloro- sicl4  
733 CF3I trifluoroiodomethane cf3i  
734 CBrCl3 Methane, bromotrichloro- cbrcl3  
735 CBr2F2 Methane, dibromodifluoro- cbr2f2  
736 GeCl4 Germanium Tetrachloride gecl4  
737 CCl3I trichloroiodomethane ccl3i  
738 CFClBrI fluorochlorobromoiodomethane cfclbri  
739 CF2I2 difluorodiiodomethane cf2i2  
740 CCl2I2 dichlorodiiodomethane ccl2i2  
741 CBr3I tribromoiododmethane cbr3i  
742 CI4 tetraiodomethane ci4  
743 SiI4 silicon tetraiodide sii4  
744 C2HF3 Trifluoroethylene c2hf3  
745 C2HF3+ Trifluoroethylene cation c2hf3+  
746 CHClCCl2 Trichloroethylene chclccl2  
747 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
748 HSO3F Fluorosulfonic acid hso3f  
749 CHClCCHCl 1,3-dichloroallene chclcchcl  
750 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
751 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
752 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
753 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
754 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
755 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
756 NH3BCl3 Amminetrichloroboron nh3bcl3  
757 C3H5ClO Oxirane, (chloromethyl)- c106898  
758 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
759 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
760 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
761 CH3CCl2CH3 Propane, 2,2-dichloro- prdicl22  
762 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
763 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
764 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
765 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
766 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
767 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
768 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
769 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
770 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
771 C4H9F 1-fluorobutane butaf1  
772 CH3CHFCH2CH3 2-fluorobutane butaf2  
773 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
774 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
775 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
776 XeF4 Xenon tetrafluoride xef4  
777 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
778 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
779 C6H4 Benzyne benzyne  
780 C6H5 phenyl phenyl  
781 C6H6 2,4-Hexadiyne hexadiyne  
782 C6H6 3,4-Dimethylenecyclobutene cb34m  
783 C6H6 Benzene benzene  
784 C6H6+ Benzene cation c6h6+  
785 C6H8 (E)-hexa-1,3,5-triene c821078  
786 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
787 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
788 C6H8 1,3-Cyclohexadiene cyhexadiene13  
789 C6H8 1,4-Cyclohexadiene cyhexadiene14  
790 C6H8 3-Methylenecyclopentene c930267  
791 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
792 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
793 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
794 C6H10 1,3-Hexadiene, (E)- hexdi13e  
795 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
796 C6H10 1,4-Hexadiene, (E)- hexdi14t  
797 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
798 C6H10 1-Butyne, 3,3-dimethyl- c917920  
799 C6H10 1-Hexyne hexyne1  
800 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
801 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
802 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
803 C6H10 2-Hexyne c764352  
804 C6H10 cyclohexene cyclohexene  
805 C6H10 Cyclopentene, 1-methyl- c693890  
806 C6H10 Cyclopentene, 3-methyl- c1120623  
807 C6H10 Cyclopentene, 4-methyl- c1759815  
808 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
809 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
810 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
811 C6H12 (E)-2-Hexene e2hexene  
812 C6H12 (E)-3-methylpent-2-ene c616126  
813 C6H12 (Z)-3-methylpent-2-ene c922623  
814 C6H12 (Z)-hex-2-ene z2hexene  
815 C6H12 2,3-dimethyl-but-2-ene tmeet  
816 C6H12 3-methylenepentane c760214  
817 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
818 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
819 C6H12 Cyclohexane cyclohexane  
820 C6H12 Cyclopentane, methyl- c96377  
821 C6H12 Ethylcyclobutane c4806615  
822 C6H14 Butane, 2,2-dimethyl- buta22  
823 C6H14 Butane, 2,3-dimethyl- buta23  
824 C6H14 Hexane hexane  
825 C6H14 Pentane, 2-methyl- penta2  
826 C6H14 Pentane, 3-methyl- penta3  
827 C4N2 2-Butynedinitrile c4n2  
828 C2H2N4 sym-tetrazine ttz  
829 C3H3N3 1,3,5-Triazine triazine135  
830 CH3N5 5-Aminotetrazole c4418615  
831 C4H4N2 1,3-Diazine diazine13  
832 C4H4N2 Pyrazine pyrazine  
833 C4H4N2 Pyridazine pyridazine  
834 C4H4N2 Succinonitrile c110612  
835 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
836 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
837 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
838 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
839 C5H5N E-2,4-pentadienenitrile bdcn  
840 C5H5N Pyridine pyridine  
841 B3N3H6 borazine borazine  
842 C6H6 Fulvene fulvene  
843 C4H6N2 1H-Imidazole, 2-methyl- c693981  
844 C5H7N (E)-2-Pentenenitrile c26294984  
845 C5H7N (E)-3-Pentenenitrile c16529661  
846 C5H7N (Z)-2-Pentenenitrile c25899507  
847 C5H7N 1H-Pyrrole, 1-methyl- c96548  
848 C5H7N Cyclobutanecarbonitrile c4426113  
849 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
850 C5H9N Butanenitrile, 2-methyl- c18936179  
851 C5H9N Pentanenitrile c110598  
852 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
853 C6H10 Bicyclo[3.1.0]hexane c285585  
854 C5H11N Cyclopentanamine cypentam  
855 C5H11N Piperidine piper  
856 C4H12N2 1,2-Butanediamine c4426486  
857 C4H12N2 2-Methyl-1,2-propanediamine c811938  
858 Li2CO3 Lithium Carbonate li2co3  
859 C2O4-- oxalate anion c2o4  
860 C2H3NO3 Oxamic acid oxamic  
861 C4H4O2 2(5H)-Furanone furanone  
862 C4H4O2 2-Oxetanone, 4-methylene- c674828  
863 C2H4N2O2 Oxalamide oxalamide  
864 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
865 C3H4S3 1,3-Dithiolane-2-thione c822388  
866 C2H4O4 Formic acid dimer fadimer  
867 C4H5NO 3-Methylisoxazole isox3m  
868 C4H5NO Isoxazole, 5-methyl- c5765446  
869 C4H5NS 4-Methylthiazole c693958  
870 C5H6O 2-methylfuran furan2m  
871 C5H6S Thiophene, 2-methyl- c554143  
872 C5H6S Thiophene, 3-methyl- c616444  
873 C4H6O2 2,3-Butanedione c431038  
874 C4H6O2 2-Propenoic acid, methyl ester c96333  
875 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
876 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
877 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
878 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
879 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
880 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
881 C4H6OS Vinyl sulfoxide c1115157  
882 CH6N4S Carbonothioic dihydrazide thiacarb  
883 C2H6N2O2 (E)-Azodioxymethane c37765154  
884 C2H6N2O2 Dimethylnitroamine c4164287  
885 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
886 C2H6O3S Sulfurous acid, dimethyl ester c616422  
887 C4H7NO 2-Pyrrolidinone c616455  
888 C4H7NO Ethoxyacetonitrile etoaccn  
889 C4H7NO Methacrylamide c79390  
890 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
891 HCONH2CN2H4 formamide aminomethanimine dimer d13  
892 C3H7ONO Propyl nitrite prono  
893 CH3CH(CH3)ONO Isopropyl nitrite c541424  
894 CH3CH(NH2)COOH Alanine alanine  
895 CH3NHCH2COOH Sarcosine sarcosine  
896 NH2CH2CH2COOH β–alanine betaalanine  
897 NH2COOC2H5 Urethane urethane  
898 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
899 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
900 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
901 NH2CONHC2H5 Urea, ethyl- c625525  
902 C4H8O2 1,3-Dioxane dioxan13  
903 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
904 C4H8O2 1,4-Dioxane dioxan14  
905 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
906 C4H8OS s-Ethyl thioacetate c625605  
907 C3H8O3 1,2,3-Propanetriol glycerin  
908 C3H8O2S (Methylsulfonyl)ethane c594434  
909 C4H9NO Butanamide c541355  
910 C4H9NO Propanamide, 2-methyl- c563837  
911 C5H10O 2-Butanone, 3-methyl- c563804  
912 C5H10O 2H-Pyran, tetrahydro- c142687  
913 C5H10O 2-Pentanone mpk  
914 C5H10O Cyclopentanol c96413  
915 C5H10O Oxetane, 3,3-dimethyl- c6921353  
916 C5H10O Pentanal pal  
917 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
918 C5H10S 3-Ethylthio-1-propene c5296628  
919 C5H10S Cyclopentanethiol c1679078  
920 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
921 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
922 C4H10O2 1,1-Dimethoxyethane c534156  
923 C4H10O2 1,3-Butanediol budiol13  
924 C4H10O2 1,4-Butanediol budiol14  
925 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
926 C4H10OS Diethyl sulfoxide c70291  
927 C4H10S2 1,4-Butanedithiol budisl14  
928 C4H11NO Diethylhydroxylamine c3710847  
929 C5H12O 1-Butanol, 2-methyl- c137326  
930 C5H12O 1-Butanol, 3-methyl- c123513  
931 C5H12O 1-Pentanol pentanol1  
932 C5H12O 2-Butanol, 3-methyl- c598754  
933 C5H12O 2-Pentanol peol2  
934 C5H12O 3-Pentanol pentan3ol  
935 C5H12O Butane, 1-methoxy- meobu  
936 C5H12O Propane, 1-ethoxy- proet  
937 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
938 C5H12S 1-Butanethiol, 2-methyl- c1878188  
939 C5H12S 1-Butanethiol, 3-methyl- c541311  
940 C5H12S 1-Pentanethiol c110667  
941 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
942 C5H12S 2-Butanethiol, 2-methyl- c1679090  
943 C5H12S 2-Butanethiol, 3-methyl- c2084186  
944 C5H12S Butane, 1-(methylthio)- c628295  
945 C5H12S Ethyl propyl sulfide c4110503  
946 C5H12S Propane, 2-(ethylthio)- c5145993  
947 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
948 CF3CN Acetonitrile, trifluoro- cf3cn  
949 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
950 B2F4 Diboron tetrafluoride b2f4  
951 C2F4 Tetrafluoroethylene c2f4  
952 C2F4+ Tetrafluoroethylene cation c2f4+  
953 C2FCl3 fluorotrichloroethene c2fcl3  
954 C2Cl4 Tetrachloroethylene c2cl4  
955 PF5 Phosphorus pentafluoride pf5  
956 AsF5 Arsenic pentafluoride asf5  
957 PCl5 Phosphorus pentachloride pcl5  
958 SbCl5 Antimony pentachloride sbcl5  
959 BrF5 bromine pentafluoride brf5  
960 ClF5 chlorinepentafluoride clf5  
961 IF5 pentafluoroiodine if5  
962 CF3CHO trifluoroacetaldehyde cf3cho  
963 CCl3CHO trichloroacetaldehyde ccl3cho  
964 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
965 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
966 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
967 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
968 C4H8Cl2 1,4-Dichlorobutane c110565  
969 C4H8Cl2 Butane, 1,2-dichloro- c616217  
970 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
971 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
972 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
973 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
974 C5H11Cl Pentane, 1-chloro- pencl1  
975 C6H5CH2 benzyl radical benzyl  
976 C6H5CH3 toluene toluene  
977 C7H8 cycloheptatriene cht  
978 C7H8 Norbornadiene norbor  
979 C7H8 Quadricyclane qucy  
980 C7H12 Norbornane nor  
981 C7H16 2-methylhexane 2mhex  
982 C7H16 3-methylhexane hex3m  
983 C7H16 heptane heptane  
984 C6H7N 2-Methylpyridine mp  
985 C6H5NH2 aniline aniline  
986 C6H13N 2-Methylpiperidine pip2m  
987 C6H13N cyclohexanamine cham  
988 C6H15N triethylamine tea  
989 N2O5 Dinitrogen pentoxide n2o5  
990 C4H2O3 Maleic Anhydride malan  
991 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
992 C5H4O2 furfural furfural  
993 C6H5O phenoxy radical phenoxy  
994 C5H5NO 2(1H)-Pyridinone c72762006  
995 C5H5NO 2(3H)-Pyridinone c9000048  
996 C5H5NO 2(5H)-Pyridinone c9000037  
997 C5H5NO 2-Pyridinol c109104  
998 C5H5NO 3(2H)-Pyridinone c9000004  
999 C5H5NO 3(4H)-Pyridinone c9000026  
1000 C5H5NO 3(6H)-Pyridinone c9000015  
1001 C5H5NO 3-Pyridinol c109002  
1002 C5H5NO 4(1H)-Pryidinone c9000060  
1003 C5H5NO 4(3H)-Pryidinone c9000059  
1004 C5H5NO 4-Pyridinol c626642  
1005 C6H5OH phenol phenol  
1006 C6H6O 2,4-Cyclohexadienone c24599573  
1007 C6H5SH Benzenethiol phsh  
1008 HO2CCHNH2CH2OH Serine serine  
1009 C4H8O2S Sulfolane sulfolane  
1010 CH(C2H3)3 trivinyl methane tvm  
1011 C6H10O cyclohexanone chexo  
1012 C6H12O hexanal c6h12o  
1013 C6H12O Oxepane oxepane  
1014 C3H7OC3H7 di-n-propyl ether propr  
1015 CF3COCl trifluoroacetyl chloride cf3cocl  
1016 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
1017 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
1018 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
1019 CCl3CHCl2 pentachloroethane ccl3chcl2  
1020 C6H5F Fluorobenzene bzf  
1021 C6H5Cl chlorobenzene bzcl  
1022 C6H5Br bromobenzene bzbr  
1023 C6H5CCH phenylacetylene phac  
1024 C8H6 Pentalene pentalene  
1025 C6H5CHCH2 Styrene styrene  
1026 C8H8 cubane cubane  
1027 C8H8 cyclooctatetraene cot  
1028 C6H5CH2CH3 Ethylbenzene etbz  
1029 CH3C6H4CH3 meta-xylene mxylene  
1030 CH3C6H4CH3 paraxylene pxylene  
1031 C8H16 cyclooctane cyclooct  
1032 (CH3)3CC(CH3)3 tetramethylbutane tmb  
1033 C8H18 Octane c8h18  
1034 C6H5CN phenyl cyanide phcn  
1035 C6H12N2 Triethylenediamine ted  
1036 C4O4-- squarate dianion c4o4--  
1037 S8 Octasulfur s8  
1038 C6H4O2 parabenzoquinone pbq  
1039 C4H4N2O2 Uracil uracil  
1040 C6H5OCH3 Anisole anisole  
1041 C5H9NO2 Proline proline  
1042 C6H12O2 Methyl pivalate c598981  
1043 C6H12O2 Hexanoic acid hexa  
1044 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
1045 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
1046 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
1047 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
1048 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
1049 C2F6 hexafluoroethane c2f6  
1050 IF7 Iodine heptafluoride if7  
1051 C6H4F2 metadifluorobenzene mdfb  
1052 C6H4F2 orthodifluorobenzene odfb  
1053 C6H4Cl2 1,3-dichlorobenzene dcb13  
1054 C9H8 Indene indene  
1055 C9H12 n-propyl benzene prbz  
1056 C5H4N4 purine purine  
1057 C8H7N Indole indole  
1058 C3H3N3O3 cyanuric acid cyanuric  
1059 C6H5NO2 Nitrobenzene c6h5no2  
1060 C6H5COOH benzoic acid benzo  
1061 C6H3F3 Benzene trifluoride 123 bzf3a  
1062 C10H16 adamantane adamantane  
1063 C6N4 Tetracyanoethylene tcne  
1064 C6N4- tetracyanoethylene anion tcne-  
1065 C10H22 Decane decane  
1066 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
1067 C3F8 perfluoropropane c3f8  
1068 Fe(CO)5 Iron pentacarbonyl ipc  
1069 Fe(C5H5)2 ferrocene fecp2  
1070 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1071 C12H8 Acenaphthylene acenaph  
1072 C12H10 biphenyl biphenyl  
1073 C12H10 Heptalene heptalene  
1074 C6H12O6 Inositol inositol  
1075 C6F6 hexafluorobenzene c6f6  
1076 C13H10 Fluorene fluorene  
1077 C14H10 Anthracene anth  
1078 C14H10 Phenanthrene phenanthrene  
1079 C14H14 Bibenzyl bibenzyl  
1080 C12H10N2 azobenzene azobenzene  
1081 C16H10 Pyrene pyrene  
1082 C18H12 Tetracene tetracene  
1083 C19H16 Triphenylmethane tpm  
1084 C24H12 Coronene coronene  
1085 C60 Buckminsterfullerene c60