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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 SVWN /aug-cc-pVTZ

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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 Li+ Lithium atom cation 1SKh
14 Na Sodium atom 2SKh
15 Na+ Sodium atom cation 1SKh
16 LiH Lithium Hydride 1ΣC∞v
17 LiH+ lithium hydride cation 2ΣC∞v
18 NaH sodium hydride 1ΣC∞v
19 NaH+ sodium hydride cation 2ΣC∞v
20 CuH Copper monohydride 1ΣC∞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 TiH Titanium monohydride 4ΦC∞v
28 ZnH+ Zinc, protonated   
29 BeH2 beryllium dihydride 1ΣgD∞h
30 BeH2+ Beryllium dihydride cation 2ΣC∞v
31 BeH2+ Beryllium dihydride cation 2ΣuD∞h
32 BeH2+ Beryllium dihydride cation   
33 MgH2 magnesium dihydride 1ΣgD∞h
34 B Boron atom 2PKh
35 B Boron atom 4PKh
36 B+ Boron atom cation 1SKh
37 Al Aluminum atom 2PKh
38 Al- Aluminum atom anion 3PKh
39 Al+ Aluminum atom cation 1SKh
40 Sc Scandium atom 2DKh
41 Sc+ Scandium cation 3DKh
42 Ga Gallium atom 2P 
43 Ga- Gallium atom anion 3POh
44 Ga+ Gallium atom cation 1S 
45 BH Boron monohydride 1ΣC∞v
46 BH Boron monohydride 3ΠC∞v
47 BH- boron monohydride anion 4ΣC∞v
48 ScH Scandium monohydride 1ΣC∞v
49 ScH+ Scandium monohydride cation 2ΣC∞v
50 GaH Gallium monohydride 1ΣC∞v
51 GaH+ Gallium monohydride cation 2ΣC∞v
52 BH2- boron dihydride anion 3B1C2v
53 BH2- boron dihydride anion 1A1C2v
54 BH2+ Boron dihydride cation 1ΣgD∞h
55 BH3 boron trihydride 1A1'D3h
56 BH3+ boron trihydride cation 2B2C2v
57 BH3+ boron trihydride cation  C2v
58 AlH3 aluminum trihydride 1A1'D3h
59 AlH3- aluminum trihydride anion  C3v
60 ScH3 Scandium trihydride 1A1'D3h
61 ScH3 Scandium trihydride 1A1C3v
62 GaH3 Gallium trihydride 1A1'D3h
63 BH4 borohydride 2B2C2v
64 BH4- borohydride anion 1A1Td
65 C Carbon atom 3P0Kh
66 C Carbon atom 3P1Kh
67 C- Carbon atom anion 2DKh
68 C+ Carbon atom cation 2PKh
69 Si Silicon atom 3PKh
70 Si Silicon atom 1SKh
71 Si- Silicon atom anion 4SKh
72 Si+ Silicon atom cation 2PKh
73 Ge Germanium atom 3PKh
74 Ge- Germanium anion 4SKh
75 Ge+ Germanium cation 2PKh
76 CH Methylidyne 2Π1/2C∞v
77 SiH Silylidyne 2ΠC∞v
78 SiH- silicon monohydride anion 3ΣC∞v
79 SiH+ silicon monohydride cation 1ΣC∞v
80 GeH germylidene 2ΠC∞v
81 GeH+ Germaniun monohyrdide cation 1ΣC∞v
82 CH2 Methylene 3B1C2v
83 CH2 Methylene 3ΣGD∞h
84 CH2 Methylene 1A1C2v
85 CH2- methylene anion 2B1C2v
86 CH2+ methylene cation 2A1C2v
87 CH2+ methylene cation 2ΠD∞h
88 SiH2 silicon dihydride 1A1C2v
89 SiH2 silicon dihydride 3B1C2v
90 GeH2 germylene 1A1C2v
91 GeH2- germylene anion 2B1C2v
92 CH3 Methyl radical 2A1D3h
93 CH3- methyl anion 1A1C3v
94 CH3+ methyl cation 1A1'D3h
95 SiH3 Silyl radical 2A1C3v
96 SiH3+ Silyl cation 1A1'D3h
97 GeH3 Germyl radical 2A1C3v
98 GeH3+ germyl cation 1A1'D3h
99 CD4 methane-d4 1A1Td
100 CH2D2 methane-d2 1A1C2v
101 CH3D methane-d 1A1C3v
102 CH4 Methane 1A1Td
103 CH4- Methane anion 2A1Td
104 CH4- Methane anion 2A1C3v
105 CH4+ Methane cation 2B1C2v
106 CH4+ Methane cation 2T2Td
107 CH4+ Methane cation 2B2D2d
108 CHD3 methane-d3 1A1C3v
109 SiH2D2 silane-d2   
110 SiH4 Silane 1A1Td
111 GeH4 Germane 1A1Td
112 SiH5+ Silane, protonated   
113 N Nitrogen atom 4SKh
114 N Nitrogen atom 2DKh
115 N+ Nitrogen atom cation 3PKh
116 P Phosphorus atom 4SKh
117 V Vanadium atom 4FKh
118 V+ Vanadium atom cation 5DKh
119 As Arsenic atomic 4SKh
120 As- Arsenic anion 3PKh
121 As+ Arsenic cation 3PKh
122 PH phosphorus monohydride 3Σ-C∞v
123 AsH Arsenic monohydride 3ΣC∞v
124 AsH Arsenic monohydride 1ΣC∞v
125 AsH+ Arsenic monohydride cation 2ΠC∞v
126 NH2 Amino radical 2B1C2v
127 NH2+ Amino cation 3B1C2v
128 NH2+ Amino cation 1A1C2v
129 AsH2+ Arsenic dihydride cation 1A1C2v
130 NH3 Ammonia 1A1C3v
131 NH3- Ammonia anion 2A1C3v
132 NH3+ ammonia cation 2A2"D3h
133 PH3 Phosphine 1A1C3v
134 PH3+ Phosphine cation 2A1C3v
135 AsH3 Arsine 1A1C3v
136 AsH3+ Arsine cation 2A1C3v
137 AsH4+ Arsonium   
138 NH4 Ammonium radical   
139 NH4+ ammonium cation 1A1Td
140 PH4 Phosphoranyl radical   
141 PH4+ phosphonium cation   
142 O Oxygen atom 3SKh
143 O+ Oxygen atom cation 4SKh
144 S Sulfur atom 3PKh
145 S Sulfur atom   
146 S- Sulfur atom anion 2PKh
147 S+ Sulfur atom cation 4SKh
148 Se Selenium atom 3PKh
149 Se- Selenium atom anion 2PKh
150 Se+ Selenium atom cation 4SKh
151 OH Hydroxyl radical 2ΠC∞v
152 OH- hydroxide anion 1ΣC∞v
153 OH+ hydoxyl cation 3ΣC∞v
154 HS Mercapto radical 2ΠC∞v
155 HS- mercapto anion 1ΣC∞v
156 HS+ sulfur monohydride cation 3ΣC∞v
157 CrH Chromium hydride 6ΣC∞v
158 CrH+ Chromium hydride cation 5ΣC∞v
159 HSe Selenium monohydride 2ΠC∞v
160 HSe- selenium monohydride anion 1ΣC∞v
161 HSe+ selenium monohydride cation 3ΣC∞v
162 H2O Water 1A1C2v
163 H2O- water anion 2A1C2v
164 H2O- water anion 2A'Cs
165 H2O+ water cation 2B1C2v
166 HDO Water-d1 1A1C2v
167 H2S Hydrogen sulfide 1A1C2v
168 H2S- Hydrogen sulfide anion 2A'Cs
169 H2S+ Hydrogen sulfide cation 2B1C2v
170 H2Se Hydrogen selenide 1A1C2v
171 H2Se+ Hydrogen selenide cation 2B1C2v
172 H3O+ hydronium cation 1A1C3v
173 H3S+ Sulfonium cation 1A1C3v
174 H3Se+ Hydrogen Selenide, protonated 1A1C3v
175 F Fluorine atom 2PKh
176 F- Fluorine atom anion 1SKh
177 F+ Fluorine atom cation 3SKh
178 F+ Fluorine atom cation 1DKh
179 Cl Chlorine atom 2PKh
180 Cl- Chlorine atom anion 1SKh
181 Cl+ Chlorine atom cation 3PKh
182 Cl+ Chlorine atom cation 1DKh
183 Br Bromine atom 2PKh
184 Br- Bromine atom anion 1SKh
185 Br+ Bromine atom cation 3PKh
186 HF Hydrogen fluoride 1ΣC∞v
187 HF- hydrogen fluoride anion 2ΣC∞v
188 HF+ hydrogen fluoride cation 2ΠC∞v
189 HCl Hydrogen chloride 1ΣC∞v
190 HCl- hydrogen chloride anion 2ΣC∞v
191 HCl+ hydrogen chloride cation 2ΠC∞v
192 HBr hydrogen bromide 1ΣC∞v
193 HBr- hydrogen bromide anion 2ΣC∞v
194 HBr+ hydrogen bromide cation 2ΠC∞v
195 H2Cl+ dihydrogen monochloride cation 1A1C2v
196 H2Br+ protonated hydrogen bromide 2A1C2v
197 Ne Neon atom 1SKh
198 Ne Neon atom   
199 Ne+ Neon atom cation 2PKh
200 Ar Argon atom 1SKh
201 Kr Krypton atom 1SKh
202 Kr+ Krypton cation 2PKh
203 HeLi+ Helium Lithium cation   
204 NeH neon hydrogen 2ΣC∞v
205 ArH+ Argon hydride cation 1ΣC∞v
206 KrH+ Protonated Krypton 1ΣC∞v
207 H2Ar H2 Ar dimer 1ΣC∞v
208 Li2 Lithium diatomic 1ΣgD∞v
209 NaLi lithium sodium 1ΣC∞v
210 Na2 Sodium diatomic 1ΣgD∞h
211 Na2- sodium diatomic anion 2ΣuD∞h
212 Na2+ sodium diatomic cation 2ΣgD∞h
213 LiBe Lithium Beryllium 2ΣC∞v
214 LiMg Lithium magnesium 2ΣC∞v
215 NaBe Sodium Beryllium 2ΣC∞v
216 NaMg Sodium Magnesium 2ΣC∞v
217 Be2 Beryllium diatomic 1ΣgD∞h
218 Be2 Beryllium diatomic 3ΠgD∞h
219 BeMg Beryllium Magnesium 1ΣC∞v
220 Mg2 Magnesium diatomic 1ΣgD∞h
221 LiB Lithium boride 3ΠC∞v
222 LiAl Lithium Aluminum   
223 NaAl Sodium aluminum 1ΣC∞v
224 BeB Beryllium monoboride 2ΠC∞v
225 B2 Boron diatomic 3ΣgD∞h
226 B2 Boron diatomic 1ΣgD∞h
227 B2 Boron diatomic 5ΣuD∞h
228 B2+ Boron diatomic cation 2ΠD∞h
229 BAl Boron Aluminum 3ΣC∞v
230 BGa Boron Gallium 3ΣC∞v
231 AlGa Aluminum Gallium 3ΣC∞v
232 AlGa Aluminum Gallium 1ΣC∞v
233 Ga2 Gallium diatomic 3Piu 
234 HBBH Diborane(2) 3ΣGD∞h
235 LiBH4 Lithium borohydride 1A1C3v
236 B2H4 Diborane(4) D2d 1A1D2d
237 HBHHBH Diborane(4) C2V 1A1C2v
238 B2H6 Diborane 1AgD2h
239 B2H6+ Diborane cation   
240 Al2H6 dialane 1AGD2h
241 Ga2H6 digallane 1AGD2h
242 LiC Lithium Carbide 4ΣC∞v
243 BeC Beryllium Carbide 3Σ-C∞v
244 BeC Beryllium Carbide   
245 BC boron monocarbide 4Σ-C∞v
246 AlC Aluminum carbide 4ΣC∞v
247 BSi Boron silicide 4ΣC∞v
248 BSi Boron silicide 2ΣC∞v
249 C2 Carbon diatomic 1Σg+D∞h
250 C2 Carbon diatomic 3Σg- 
251 C2+ carbon diatomic cation 4ΣgD∞h
252 SiC silicon monocarbide 3ΣC∞v
253 SiC silicon monocarbide 1ΣC∞v
254 GeC Germanium monocarbide 1ΣC∞v
255 GeC Germanium monocarbide   
256 SiGe Silicon Germanium   
257 Ge2 Germanium diatomic 3ΣgD∞h
258 Ge2 Germanium diatomic 1ΣGD∞h
259 C2H Ethynyl radical 2ΣC∞v
260 C2H- Ethynyl anion 1ΣC∞v
261 C2H2 Acetylene 1ΣgD∞h
262 C2H2+ acetylene cation 2ΠuD∞h
263 C2H2+ acetylene cation   
264 CCH2 vinylidene 3B2C2v
265 H2CC- vinylidene anion   
266 HCCH- acetylene anion   
267 HCCH- acetylene anion   
268 Si2H2 disilyne   
269 Si2H2 disilyne   
270 Si2H2 disilyne   
271 Si2H2 disilyne   
272 CH3Li methyl lithium 1A1C3v
273 CH2BH methyleneborane 1A1C2v
274 C2H3 vinyl 2A'Cs
275 C2H3- vinyl anion 1A'Cs
276 C2H3+ vinyl cation 1A1C2V bridging H
277 C2H3+ vinyl cation 1A1C2V HCCH2
278 C2H4 Ethylene 1AgD2h
279 C2H4- Ethylene anion 2B2gD2h
280 C2H4- Ethylene anion 2AgC2h
281 C2H4+ Ethylene cation 2B3uD2h
282 C2H4+ Ethylene cation 2B3D2
283 Si2H4 Disilene   
284 Si2H4 Disilene   
285 Si2H4 Disilene   
286 CH3BH2 methylborane 1A'Cs
287 C2H5 Ethyl radical 2A'Cs
288 C2H5- Ethyl anion 1A'Cs
289 C2H6 Ethane 1A1gD3d
290 C2H6 Ethane 1A1'D3h
291 C2H6+ ethane cation 2BgC2h
292 C2H6+ ethane cation 2AgCi
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 anion 2A'Cs
330 HCN+ hydrogen cyanide cation 2ΠC∞v
331 HNC+ hydrogen isocyanide cation   
332 HCP+ Phosphaethyne cation   
333 NNH+ Dinitrogen monohydride cation 1ΣC∞v
334 LiNH2 lithium amide   
335 HBNH Boranimine 1ΣC∞v
336 CNH2 Aminomethylidyne radical 2B2C2v
337 H2CN Dihydrogen cyanide radical 2B2C2v
338 HCNH methyleneazane 2A'CS cis
339 HCNH methyleneazane 2A'CS trans
340 H2NN Isodiazene   
341 N2H2 (E)-diazene 1AgC2h
342 N2H2 (Z)-Diazene 1A1C2v
343 N2H2+ trans-diazene cation 2AGC2h
344 CH2NH Methanimine 1A'Cs
345 CH2NH+ Methanimine cation   
346 CHNH2 aminomethylene   
347 CHNH2+ Aminocarbene cation   
348 CH2PH Phosphaethene 1A'Cs
349 BH2NH2 Boranamine   
350 CH2NH2+ methyleneamine cation 1A1C2v
351 N2H4 Hydrazine 1AC2
352 N2H4+ hydrazine cation 2AGC2h
353 CH3NH2 methyl amine 1A'Cs
354 CH3NH2+ methyl amine cation 2A'Cs
355 SiH3NH2 Silane, amino   
356 N2H5+ protonated hydrazine 1A'Cs
357 BH3PH3 borane phosphine   
358 BH3NH3 borane ammonia 1A1C3v
359 CH3NH3 methyl ammonium radical 2A1C3v
360 CH3PH3+ methyl phosphine, protonated 1A1C3v
361 NH3NH3 Ammonia Dimer 1AgC2h
362 NH3NH3 Ammonia Dimer 1A'Cs
363 N2H7+ ammonia ammonium dimer   
364 LiO lithium oxide 2ΣC∞v
365 LiS Lithium monosulfide 2ΠC∞v
366 LiS+ Lithium sulfide cation 3ΣC∞v
367 NaO sodium monoxide 2ΣC∞v
368 NaS Sodium sulfide 2ΠC∞v
369 LiSe Lithium monoselenide   
370 BeO beryllium oxide 1ΣC∞v
371 BeO+ Beryllium monoxide cation 2ΠC∞v
372 BO boron monoxide 2ΣC∞v
373 ScO Scandium monoxide 2ΣC∞v
374 GaO Gallium monoxide 2ΣC∞v
375 GaS Gallium monosulfide   
376 CO Carbon monoxide 1ΣC∞v
377 CO Carbon monoxide 3ΠC∞v
378 CO- carbon monoxide anion 2ΠC∞v
379 CO+ carbon monoxide cation 2ΣC∞v
380 SiO Silicon monoxide 1ΣC∞v
381 SiS silicon monosulfide 1ΣC∞v
382 TiO Titanium monoxide 3ΔC∞v
383 CSe Carbon monoselenide 1ΣC∞v
384 GeO Germanium monoxide 1ΣC∞v
385 GeO+ Germanium monoxide cation 2ΣC∞v
386 GeS Germanium monosulfide 1ΣC∞v
387 SiSe Silicon Monoselenide   
388 SiSe+ Silicon Monoselenide cation   
389 GeSe Germanium monoselenide   
390 NO Nitric oxide 2ΠC∞v
391 NO- nitric oxide anion 3ΣC∞v
392 NO+ nitric oxide cation 1ΣC∞v
393 NS Mononitrogen monosulfide 2ΠC∞v
394 NS- nitrogen sulfide anion 3ΣC∞v
395 PO Phosphorus monoxide 2ΠC∞v
396 PS phosphorus sulfide 2ΣC∞v
397 VO Vanadium monoxide 4Σ- 
398 NSe Nitrogen monoselenide 2ΠC∞v
399 AsS Arsenic monosulfide 2ΠC∞v
400 PSe Phosphorus monoselenide 2ΠC∞v
401 AsSe Arsenic monoselenide 2ΠC∞v
402 O2 Oxygen diatomic 3ΣgD∞h
403 O2 Oxygen diatomic 1ΔgD∞h
404 O2- oxygen diatomic anion 2ΠD∞h
405 O2-- dioxygen dianion   
406 O2+ diatomic oxygen cation 2ΠgD∞h
407 SO Sulfur monoxide 3ΣC∞v
408 SO Sulfur monoxide 1ΣC∞v
409 SO+ sulfur monoxide cation 2ΠC∞v
410 S2 Sulfur diatomic 3ΣgD∞h
411 SeO Selenium monoxide 3ΣC∞v
412 Se2 Selenium diatomic 3ΣgD∞h
413 LiOH lithium hydroxide 1ΣC∞v
414 BeOH beryllium monohydroxide 2A'Cs
415 BeOH beryllium monohydroxide 2ΣC∞v
416 HBO Boron hydride oxide 1ΣC∞v
417 HBS hydrogen boron sulfide 1ΣC∞v
418 COH Hydroxymethylidyne   
419 COH+ Carbon Monoxide, protonated 1ΣC∞v
420 HCO Formyl radical 2A'Cs
421 HCO- formyl anion 1A'Cs
422 HCO+ Formyl cation 1ΣC∞v
423 HNO Nitrosyl hydride 1A'Cs
424 HNO+ Nitrosyl hydride cation 2A'Cs
425 NOH Hydroxyimidogen 3A"Cs
426 NOH+ O-protonated nitric oxide 2A'Cs
427 HO2 Hydroperoxy radical 2A"Cs
428 HO2+ Hydroperoxy cation 3A"Cs
429 HSO+ Sulfur Monoxide, S-protonated   
430 SOH Sulfur Hydroxide   
431 SOH+ Sulfur Monoxide, protonated   
432 HS2 Thiosulfeno radical 2A"Cs
433 H2CO Formaldehyde 1A1C2v
434 H2CO- formaldehyde anion 2A'Cs
435 H2CO- formaldehyde anion   
436 H2CO+ formaldehyde cation 2B2C2v
437 HOCH hydroxycarbene 1A'CS trans
438 HOCH hydroxycarbene 1A'CS cis
439 H2CS Thioformaldehyde 1A1C2v
440 H2CS- thioformaldehyde anion   
441 H2CS- thioformaldehyde anion   
442 H2CS+ thioformaldehyde cation 2B2C2v
443 H2CSe Selenoformaldehyde   
444 H2NO nitroxide 2B1C2v
445 H2NO nitroxide 2A'Cs
446 H2O2 Hydrogen peroxide 1AC2
447 H2O2 Hydrogen peroxide 1AgC2h
448 H2O2+ Hydrogen peroxide cation 2BgC2h
449 H2O2+ Hydrogen peroxide cation 2A1C2v
450 H2OO water oxide   
451 HOSH hydrogen thioperoxide   
452 H2S2 Disulfane 1AC2
453 H2S2+ hydrogen disulfide cation 2BgC2h
454 H2Se2 hydrogen diselenide   
455 CH2OH Hydroxymethyl radical 2AC1
456 CH2OH+ hydroxymethyl cation 1A'Cs
457 CH3O- methoxy anion 1A1C3v
458 CH3O+ Methoxy cation 3A1C3v
459 H2CSH+ Thioformaldehyde, protonated 1A'Cs
460 NH2OH hydroxylamine 1A'Cs
461 NH2OH+ Hydroxylamine cation   
462 NH3O Ammonia Oxide 1A1C3v
463 H2POH Phosphinous acid 1A1'CS trans
464 H2POH Phosphinous acid 1A1'CS cis
465 H3PO Phosphine oxide 1A1C3v
466 NH2SH Thiohydroxylamine   
467 NH2SH Thiohydroxylamine   
468 NH3S sulfidoazane   
469 CH3OH Methyl alcohol 1A'Cs
470 CH3OH- Methyl alcohol anion 2A'Cs
471 CH3OH- Methyl alcohol anion 2A'CS eclipsed
472 CH3OH+ Methyl alcohol cation 2A"Cs
473 CH3OH+ Methyl alcohol cation 2AC1
474 CH3SH Methanethiol 1A'Cs
475 CH3SH+ Methanethiol cation 2A"Cs
476 SiH3OH silanol   
477 NH2OH2+ protonated hydroxylamine   
478 NH3OH+ N-protonated hydroxylamine   
479 H2OH2O water dimer 1A'Cs
480 CH3OH2+ Methanol, protonated 1A'Cs
481 CH3SH2+ protonated methylsulfide 1A'Cs
482 H5O2+ Dihydroxonium ion 1AC2
483 LiF lithium fluoride 1ΣC∞v
484 LiCl lithium chloride 1ΣC∞v
485 NaF sodium fluoride 1ΣC∞v
486 NaF+ sodium fluoride cation 2ΣC∞v
487 NaCl Sodium Chloride 1ΣC∞v
488 LiBr Lithium Bromide 1ΣC∞v
489 LiF+ lithium fluoride cation 2ΠC∞v
490 BeF- Beryllium monofluoride anion 1ΣC∞v
491 MgF+ magnesium fluoride cation 1ΣC∞v
492 TiCl Titanium Monochloride 4ΣC∞v
493 ZnF Zinc monofluoride 2ΣC∞v
494 BF Boron monofluoride 1ΣC∞v
495 AlF Aluminum monofluoride 1Σ+C∞v
496 AlCl Aluminum monochloride 1ΣC∞v
497 ScF Scandium monofluoride 1ΣC∞v
498 BBr Boron monobromide 1ΣC∞v
499 GaF Gallium monofluoride 1ΣC∞v
500 GaF+ Gallium monofluoride cation 2ΣC∞v
501 AlBr Aluminum monobromide   
502 GaCl Gallium monochloride 1ΣGC∞v
503 GaCl+ Gallium monochloride cation 2ΣC∞v
504 GaBr Gallium monobromide   
505 CF Fluoromethylidyne 2ΠC∞v
506 SiF silicon monofluoride 2ΠC∞v
507 SiF- silicon monofluoride anion 3ΣC∞v
508 SiF+ silicon monofluoride cation 1ΣC∞v
509 SiCl Clorosilylidyne 2ΠC∞v
510 CBr Carbon monobromide 2ΠC∞v
511 GeF Germanium monofluoride 2ΠC∞v
512 GeF+ Germanium monofluoride cation 1ΣC∞v
513 GeCl Germanium monochloride 2ΠC∞v
514 GeCl+ Germanium monochloride cation   
515 SiBr Silicon monobromide 2ΠC∞v
516 SiBr+ Silicon monobromide cation   
517 NCl nitrogen monochloride 3ΣC∞v
518 AsF Arsenic monofluoride 3ΣC∞v
519 AsF Arsenic monofluoride 1ΔC∞v
520 NBr nitrogen monobromide 3Σ-C∞v
521 AsCl Arsenic monochloride 3ΣC∞v
522 PBr Phosphorus monobromide   
523 FO Oxygen monofluoride 2ΠC∞v
524 ClO Monochlorine monoxide 2ΠC∞v
525 ClO+ chlorine monoxide cation 3ΣC∞v
526 SF Monosulfur monofluoride 2ΠC∞v
527 SF+ sulfur monofluoride cation 3ΣC∞v
528 SCl sulfur monochloride 2ΠC∞v
529 SCl+ sulfur monochloride cation 3ΣgC∞v
530 BrO Bromine monoxide 2ΠC∞v
531 BrO- Bromine monoxide anion 1ΣC∞v
532 BrO+ Bromine monoxide cation   
533 SeF Selenium monofluoride 2ΠC∞v
534 SBr Sulfur monobromide radical   
535 SBr+ Sulfur monobromide cation   
536 SeCl Selenium monochloride 2ΠC∞v
537 SeBr Selenium monobromide   
538 BrCl Bromine monochloride 1ΣC∞v
539 F2 Fluorine diatomic 1ΣgD∞h
540 F2- flourine diatomic anion 2ΣuD∞h
541 F2+ flourine diatomic cation 2ΠgD∞h
542 ClF Chlorine monofluoride 1Σ+C∞v
543 ClF+ clorine monofluoride cation 2ΠC∞v
544 Cl2 Chlorine diatomic 1ΣgD∞h
545 Cl2- chlorine diatomic anion 2ΣuD∞h
546 Cl2+ chlorine diatomic cation 2ΠgD∞h
547 BrF Bromine monofluoride 1ΣC∞v
548 Br2 Bromine diatomic 1ΣgD∞h
549 Br2- bromine diatomic anion 2ΣuD∞h
550 Br2+ bromine diatomic cation 2ΠgD∞h
551 HCF Fluoromethylene 1A'Cs
552 HCF Fluoromethylene 3A"Cs
553 HCCl Chloromethylene 1A'Cs
554 HCCl Chloromethylene 3A"Cs
555 HSiF fluorosilylene   
556 HSiCl Chlorosilylene   
557 HSiBr monobromosilylene   
558 CHBr bromomethylene 1A'Cs
559 CHBr bromomethylene 3A"Cs
560 HOF Hypofluorous acid 1A'Cs
561 HOCl hypochlorous acid 1A'Cs
562 HOCl+ hypochlorous acid cation   
563 HOBr Hypobromous acid 1A'Cs
564 HOBr+ Hypobromous acid cation 2A"Cs
565 F2H+ Fluorine, protonated 1A'Cs
566 FHF- Hydrogen difluoride anion 1ΣgD∞h
567 ClFH+ Chlorine fluoride, F-protonated   
568 FClH+ Chlorine fluoride, Cl-protonated   
569 Cl2H+ Chlorine, protonated 1A'Cs
570 CH2Br bromomethyl radical 2A'Cs
571 CH2Br bromomethyl radical   
572 CH2F fluoromethyl radical 2ACs
573 CH2F+ fluoromethyl cation   
574 CH2Cl+ chloromethyl cation   
575 CH2Cl chloromethyl radical 2A'Cs
576 CH2Cl chloromethyl radical 2B1C2v
577 NH2Cl chloramine 1A'Cs
578 CH3F+ methyl fluoride cation   
579 CD3F methylfluoride-d3 1A1C3v
580 CH3F Methyl fluoride 1A1C3v
581 CD3Cl methyl chloride d3 1A1C3v
582 CH3Cl Methyl chloride 1A1C3v
583 CH3Cl+ Methyl chloride cation   
584 SiH3F monofluorosilane 1A1C3v
585 SiH3Cl chlorosilane 1A1C1
586 CH3Br methyl bromide 1A1C3v
587 GeH3F monofluorogermane   
588 GeH3Cl monochlorogermane   
589 SiH3Br bromosilane 1A1C3v
590 NH3Cl+ protonated monochloroammonia   
591 CH3ClH+ methyl chloride, protonated   
592 NH4Cl Ammonium chloride   
593 LiNe+ Lithium Neon cation   
594 Ne2+ Neon diatomic cation 2ΣuD∞h
595 Ar2 Argon diatomic 1SgD∞h
596 Ar2+ Argon diatomic cation 2ΣuD∞h
597 Li3 Lithium trimer 2B2C2v
598 Li3+ Lithium trimer cation 1A1'D3h
599 C3 carbon trimer 1ΣgD∞h
600 C3 carbon trimer 1A1C2v
601 SiC2 Silicon dicarbide   
602 C3H3 cyclopropenyl radical 2A'Cs
603 C3H4 cyclopropene 1A1C2v
604 CH2CCH2 allene 1A1D2d
605 CH3CCH propyne 1A'C3v
606 C3H5 Allyl radical 2A2C2v
607 C3H5 Allyl radical 2A"Cs
608 C3H5+ Allyl cation 1A1C2v
609 CH3CHCH 1-propenyl radical 2A'Cs
610 C3H6 Cyclopropane 1A1'D3h
611 CH2CHCH3 Propene 1A'Cs
612 C3H7 n-Propyl radical 2A"C1
613 C3H7+ cyclopropane, protonated   
614 CH3CHCH3 Isopropyl radical 2AC2
615 CH3CHCH3+ Isopropyl cation 1AC2
616 C3H8 Propane 1A1C2v
617 Si3H8 trisilane   
618 LiCN lithium cyanide 1ΣC*V LiCN
619 LiCN lithium cyanide 1A'Cs
620 LiCN lithium cyanide 1ΣC*V LiNC
621 NaCN Sodium Cyanide 1ΣC∞v
622 NaCN Sodium Cyanide 1ACs
623 NaCN Sodium Cyanide 1ΣC∞v
624 ZnCN Zinc monocyanide 2ΣC∞v
625 ZnNC Zinc isocyanide 2ΣC∞v
626 AlCN Aluminum monocyanide   
627 AlNC Aluminum isocyanide   
628 CN2 3H-Diazirin-3-ylidene 1A1C2v
629 CNN Diazocarbene   
630 NCN Cyanoimidogen 3ΣgD∞h
631 NCN Cyanoimidogen 1ΣgD∞h
632 N3 azide radical 2ΠgD∞h
633 N3+ azide cation 3ΣgD∞h
634 N3+ azide cation 3ΣC∞v
635 HCCN cyanomethylene 3A"Cs
636 HCCN cyanomethylene 3ΣC∞v
637 HCCN cyanomethylene   
638 HN3 hydrogen azide 1A'Cs
639 HN3+ Hydrazoic acid cation   
640 HNCNH diiminomethane 1AC2
641 NH2CN cyanamide 1A1C2v
642 HNNNH+ 1,2-Triazadienium   
643 NH2NN+ hydrazoic acid, protonated   
644 CH3CN Acetonitrile 1A1C3v
645 CH3CN- acetonitrile anion 2EC3v
646 CH3CN- acetonitrile anion 2A'Cs
647 CH3CN+ Acetonitrile cation 2A"Cs
648 CHNCH2 2H-Azirine   
649 CHNHCH 1H-Azirine   
650 H2CCNH Ethenimine   
651 H2CNCH methyleneaminomethylene   
652 HCCNH2 Ethynamine   
653 HCNCH2+ 2H-Azirine cation   
654 HNCNH2+ diiminomethane, protonated 1A'Cs
655 NCNH3+ Cyanamide, protonated 1A1C3v
656 NH2CNH+ cyanamide, cn protonated   
657 NH3CN+ cyanamide, amine protonated   
658 CH2CHNH vinylazine 2A"CS cis
659 CH2CHNH vinylazine 2A"CS trans
660 CH3CHN methylmethaniminyl radical 2A'Cs
661 CH3CHNH ethanimine 1A'CS NH down
662 C2H5NH+ Protonated Aziridine 1A1C2v
663 C2H6N+ aziridine, protonated 1A1C2v
664 NH2CH2NH2 diaminomethane 1A1C2v
665 CH3CH2NH2 Ethylamine   
666 CH3PHCH3 dimethylphosphine 1A'Cs
667 (CH3)2NH2+ dimethylammonium cation 1A1C2v
668 CH3CH2NH3+ ethylamine, protonated 1A'Cs
669 Li2O dilithium oxide 1ΣgD∞h
670 Li2O+ dilithium oxide cation 2ΠD∞h
671 Li2S dilithium sulfide 1ΣGD∞h
672 Li2S dilithium sulfide 1A1C2v
673 Na2O disodium monoxide 1ΣgLinear
674 Na2O disodium monoxide 1A1C2v
675 Na2S Sodium sulfide   
676 Na2S Sodium sulfide   
677 LiO2 Lithium dioxide   
678 NaO2 Sodium superoxide   
679 CCO Dicarbon monoxide 3ΣC∞v
680 CCO Dicarbon monoxide 1ΠC∞v
681 NCO isocyanato radical 2ΠC∞v
682 N2O Nitrous oxide 1ΣC∞v
683 N2O- Nitrous oxide anion 2A'Cs
684 NNS Nitrogen sulfide 1ΣC∞v
685 PPO Phosphorus oxide phosphide 1ΣC∞v
686 CO2 Carbon dioxide 1ΣgD∞h
687 CO2- Carbon dioxide anion 2A1C2v
688 CO2+ Carbon dioxide cation 2ΠgD∞h
689 CO2+ Carbon dioxide cation 2ΠC∞v
690 OCS Carbonyl sulfide 1ΣC∞v
691 CS2 Carbon disulfide 1ΣgD∞h
692 CS2- Carbon disulfide anion 2A1C2v
693 TiO2 Titanium dioxide 1A1C2v
694 SiS2 Silicon disulfide 1ΣGD∞h
695 GeO2 Germanium dioxide 1ΣgD∞h
696 OCSe Carbonyl selenide 1ΣC∞v
697 SCSe Carbon sulfide selenide   
698 GeS2 Germanium disulfide 1ΣGD∞h
699 CSe2 Carbon diselenide 1A1D∞h
700 NO2 Nitrogen dioxide 2A1C2v
701 NO2+ Nitrogen dioxide cation 1ΣGD∞h
702 NSO sulfinyl amidogen   
703 SNO Nitrogen oxide sulfide   
704 AsO2 Aresenic dioxide 2A1C2v
705 O3 Ozone 1A1Cs
706 SO2 Sulfur dioxide 1A1C2v
707 SSO Disulfur monoxide 1A'Cs
708 S3 Sulfur trimer 1A1C2v
709 S3 Sulfur trimer   
710 S3- Sulfur trimer anion 2B1C2v
711 S3+ Sulfur trimer cation 2B2C2v
712 SeO2 Selenium dioxide 1A1C2v
713 SeO2+ Selenium dioxide cation 2A1C2v
714 HCCO ketenyl radical 2ΠC∞v
715 HCCO ketenyl radical 2A"Cs
716 HCNO fulminic acid 1ΣC∞v
717 HCNO fulminic acid 1A'Cs
718 HNCS Isothiocyanic acid   
719 HSCN thiocyanic acid 1A'Cs
720 HNNO+ Nitrous oxide, N-protonated 1A'Cs
721 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
722 HCOO formate neutral radical 2A'Cs
723 HOCO Hydrocarboxyl radical 1A'cis
724 HOCO Hydrocarboxyl radical 1A'trans
725 O3H+ protonated ozone 1A'Cs
726 O3H+ protonated ozone   
727 SO2H+ protonated sulfur dioxide 1A'Cs
728 C2H2O Oxirene 1A1C2v
729 CH2CO Ketene 1A1C2v
730 CH2CS Thioketene   
731 Be(OH)2 Beryllium hydroxide   
732 Mg(OH)2 Magnesium dihydroxide 1AC2
733 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
734 NH2NO Nitrosamide 1AC1
735 H2COO Dioxymethyl radical 2A'Cs
736 H2COO+ dioxymethyl cation 2A'Cs
737 HCOOH Formic acid 1A'Cs
738 HCOOH Formic acid   
739 H2O3 Hydrogen trioxide 1AC2
740 HSSSH trisulfane 1AC2
741 HSSSH trisulfane 1A'Cs
742 NaOCH3 Sodium methoxide 1A1C3v
743 CH2BOH hydroxy(methylene)borane 1A'Cs
744 BH3CO Borane carbonyl 1A1C3v
745 CH3BO Borane, methyloxo- 1A1C3v
746 CH2COH+ ketene, protonated   
747 CH2NOH formaldoxime 1A'Cs
748 CH3NO nitrosomethane 1A'Cs
749 CHONH2 formamide 1A'Planar
750 CHONH2 formamide 1ANon-Planar
751 CNOH3 1,2-oxaziridine 1AC1
752 HOCHNH hydroxymethylimine 1A'CS H all up
753 HOCHNH hydroxymethylimine 1A'CS OH down
754 HOCHNH hydroxymethylimine 1A'CS CH up
755 CHSNH2 thioformamide   
756 NHCHSH Methanimidothioic acid   
757 C2H4O Ethylene oxide 1A1C2v
758 C2H4O+ ethylene oxide cation   
759 CH3CHO Acetaldehyde 1A'Cs
760 CH3CHO+ acetaldehyde cation   
761 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
762 C2H4S Thiirane 1A1C2v
763 CH2CHSH Ethenethiol   
764 CH3CHS Thioacetaldehyde 1A'C1
765 H2CONH2+ protonated formamide 1A'Cs
766 NH2CHOH+ Formamide, O-protonated   
767 CH2(OH)2 methanediol 1AC2
768 CH3SSH Hydrogen methyl disulfide   
769 HSCH2SH Methanedithiol   
770 C2H4OH+ ethylene oxide, protonated 1A'Cs
771 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
772 CH2CH2OH 2-hydroxy ethyl radical 2AC1
773 CH3CHOH 1-hydroxy-ethyl radical 2AC1
774 CH3CHOH+ acetaldehyde, protonated 1A'Cs
775 NH2CH2OH aminomethanol   
776 CH3CH2OH Ethanol 1A'Cs
777 CH3OCH3 Dimethyl ether 1A1C2v
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 BeBr2 Beryllium bromide   
791 FCO Carbonyl fluoride 2A'Cs
792 FCO+ Carbonyl fluoride cation 1ΣC∞v
793 ClCO carbonyl monochloride 2A'Cs
794 BF2 Boron difluoride radical 2A1C2v
795 FNO Nitrosyl fluoride 1A'Cs
796 ClNO Nitrosyl chloride 1A'Cs
797 FNS Thionitrosyl fluoride 1A'Cs
798 FSN Thiazyl fluoride 1A'Cs
799 OPCl Phosphorus oxychloride   
800 CF2 Difluoromethylene 1A1D∞h
801 CFCl chlorofluoromethylene 1A'Cs
802 SiF2 Silicon difluoride 1A1C2v
803 SiF2 Silicon difluoride 3B1C2v
804 SiF2+ Silicon difluoride cation 2A1C2v
805 GeF2 Germanium difluoride 1A1C2v
806 GeCl2 Germanium dichloride 1A1C2v
807 CBr2 dibromomethylene 1A1C2v
808 CBr2 dibromomethylene 3B1C2v
809 FOO+ Fluorine dioxide cation   
810 OClO Chlorine dioxide 2B1D∞h
811 OClO- Chlorine dioxide anion 1A'Cs
812 ClSO Sulfur chloride oxide 2A"Cs
813 BrOO Bromine dioxide   
814 OBrO Bromine dioxide radical 2B1C2v
815 PF2 Phosphorus difluoride   
816 PF2+ Phosphorus difluoride cation   
817 FClO chlorosyl fluoride 1A'Cs
818 ClOF Chlorine hypofluorite 1A'Cs
819 SF2 sulfur difluoride 1A1C2v
820 SF2- sulfur difluoride anion 2A'Cs
821 SF2- sulfur difluoride anion 2ΠD∞h
822 SCl2 Sulfur dichloride 1A1C2v
823 SeF2 Selenium difluoride   
824 SeCl2 Selenium Dichloride   
825 SBr2 Sulfur dibromide   
826 SeBr2 Selenium dibromide   
827 F3- trifluoride anion 1ΣgD∞h
828 Cl3- trichloride anion 1ΣgD∞h
829 Br3- tribromide anion   
830 SFCl Sulfur chloride fluoride   
831 HCCF Fluoroacetylene 1ΣC∞v
832 HCCCl Chloroacetylene 1ΣC∞v
833 HCCBr bromoacetylene 1ΣC∞v
834 HFCO+ formyl fluoride cation 2A'Cs
835 CHCl2 dichloromethyl radical 2B1C2v
836 CHCl2 dichloromethyl radical 2A'Cs
837 CHF2 difluoromethyl radical 2ACs
838 CHF2+ difluoromethyl cation   
839 CHFCl Chlorofluoromethyl radical   
840 CHFCl+ Chlorofluoromethyl cation   
841 CHCl2+ dichloromethyl cation   
842 CHBr2 dibromomethyl radical   
843 NHF2 difluoramine   
844 NHCl2 dichloroamine   
845 CH2F2 Methane, difluoro- 1A1C2v
846 SiH2F2 difluorosilane   
847 CH2Cl2 Methylene chloride 1A1C2v
848 CH2BrF Methane, bromofluoro- 1A'Cs
849 CH2BrCl Methane, bromochloro- 1A'Cs
850 CH2Br2 dibromomethane 1A1C2v
851 SiH2Cl2 dichlorosilane 1A1C2v
852 CH3MgBr Methyl Magnesium Bromide   
853 CH2CHF Ethene, fluoro- 1A'Cs
854 CH2FOH fluoromethanol   
855 CH2CH2Cl 2-chloroethyl radical 2A'Cs
856 CHClCH3 1-chloroethyl radical 2AC1
857 C2H5Br Ethyl bromide 1A'Cs
858 KrF2 Krypton difluoride 1ΣGD∞h
859 B4H10 Tetraborane(10) 1A1C2v
860 C4 Carbon tetramer 3ΣgD∞h
861 C4 Carbon tetramer   
862 C4H2 Diacetylene 1ΣgD∞h
863 C4H2+ diacetlyene cation 2ΠgD∞h
864 C4H4 cyclobutadiene 1AgD2h
865 C4H4 Tetrahedrane   
866 C4H6 1-Methylcyclopropene 1AC1
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 C3O Tricarbon monoxide 1ΣC∞v
902 ONNO NO dimer 1Agtrans C2H
903 ONNO NO dimer 1A1cis C2V
904 S2N2 Disulfur dinitride 1AGD2h
905 CS3-- Carbonotrithioate   
906 NO3- nitrate anion 1A1'D3h
907 NO3+ nitrogen trioxide cation 1A1C2v
908 SO3 Sulfur trioxide 1A1'D3h
909 SO3-- Sulfate dianion   
910 SeO3 selenium trioxide 1A1'D3h
911 S4 Sulfur tetramer   
912 S4 Sulfur tetramer   
913 S4 Sulfur tetramer   
914 HCO3- bicarbonate anion   
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 C2H3NO Nitrosoethylene   
923 CH3NCO methylisocyante   
924 HOCH2CN cyanomethanol   
925 CH3NO2 Methane, nitro- 1A'Cs
926 NH2COOH Carbamic acid 1A'Cs
927 NH2COOH Carbamic acid 1AC1
928 H3AlO3 Aluminum hydroxide   
929 H3CO3+ carbonic acid, protonated 1A'C3h
930 CH2CHCHO Acrolein 1A'Cs
931 CH2CHCHO Acrolein   
932 NH2CONH2 Urea 1AC2
933 NH2CONH2 Urea 1A'Cs
934 NH2CONH2 Urea 1A1C2v
935 NH2COOH2+ Carbamic acid, O-protonated 1AC1
936 NH3COOH+ protonated Carbamic acid 1A'Cs
937 CH3COCH2 Acetonyl radical 2A"Cs
938 CH2C(OH)NH2 1-amino vinyl alchohol   
939 CH3C(OH)=NH Ethaninidic acid   
940 CH3CHNOH Acetaldoxime 1A'CS cis
941 HCONHCH3 N-methylformamide 1A'CS cis
942 HCONHCH3 N-methylformamide 1A'CS trans
943 CH3CSNH2 Ethanethioamide   
944 CH5N2O+ urea, N-protonated 1A'Cs
945 H2NCOHNH2+ urea, protonated 1A'Cs
946 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
947 C3H5OH Cyclopropanol 1AC1
948 C3H6O 2-Propen-1-ol 1AC1
949 C3H6O Acetone enol 1A'Cs
950 C3H6O Oxetane 1A1C2v
951 C3H6O Oxetane 1A'Cs
952 CH3CH2CHO Propanal 1A'Cs
953 CH3COCH3 Acetone 1A1C2v
954 CH3COCH3- acetone anion 2A'Cs
955 CH3CSCH3 Thioacetone 1A1C2v
956 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
957 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
958 C3H7OH 1-Propanol   
959 CH3OC2H5 Ethane, methoxy- 1A'Cs
960 Li2F2 Lithium fluoride dimer   
961 FNO2 Nitryl fluoride 1A1C2v
962 FONO Nitrosyl hypofluorite 1A'CS cis
963 ClONO chlorine nitrite 1A'CS cis
964 CF2O Carbonic difluoride 1A1C2v
965 CF2O+ Carbonic difluoride cation   
966 COFCl Carbonic chloride fluoride 1A'Cs
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 CHCl3 Chloroform 1A1C3v
1005 CHBrF2 Methane, bromodifluoro- 1A'Cs
1006 CHFClBr fluorochlorobromomethane 1AC1
1007 CHBrCl2 Methane, bromodichloro- 1A'Cs
1008 CHBr2F dibromofluoromethane   
1009 CHClBr2 Methane, dibromochloro- 1A'Cs
1010 NF3H+ protonated nitrogen trifluoride 1A1C3v
1011 AsF3H+ Arsenic trifluoride, protonated   
1012 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1013 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1014 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1015 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1016 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1017 C2H4F2 1,2-difluoroethane 1AgC2H anti
1018 C2H4F2 1,2-difluoroethane 1AC2 gauche
1019 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1020 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1021 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1022 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1023 CH2BrCH2Cl 1-bromo-2-chloroethane   
1024 CH2BrCH2Cl 1-bromo-2-chloroethane   
1025 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1026 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1027 CH2CHCH2F Allyl Fluoride   
1028 CH2CHCH2F Allyl Fluoride   
1029 CH3CHCHF trans-1-Fluoro-1-propene   
1030 CH2FCH2OH 2-fluoroethanol   
1031 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1032 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1033 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1034 CH2FCH2CH3 1-Fluoropropane   
1035 CH3CHFCH3 2-Fluoropropane 1A'Cs
1036 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1037 B5H9 pentaborane9   
1038 C5H4 pentatetraene   
1039 C5H6 Propellane 1A1D3h
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 C3H2O2 Propiolic acid 1A'Cs
1066 CHOOCHO diformyl ether   
1067 H2SeO4 Selenic acid 1AC2
1068 C3H3NO Isoxazole 1A'Cs
1069 C3H3NO Oxazole 1A'Cs
1070 C3H3NS Thiazole   
1071 C4H4O Furan 1A1C2
1072 CH3COCCH 3-butyn-2-one 1A'Cs
1073 C4H4Se selenophene   
1074 C3H4O2 Methyl glyoxal 1A'Cs
1075 HOCHCCHOH allenediol 1AC2
1076 C2H4O3 1,2,3-trioxolane 1A'Cs
1077 HOCH2COOH Hydroxyacetic acid 1ACs
1078 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1079 CH3OCH2CN Methoxyacetonitrile 1AC1
1080 CH3SO2NH2 methanesulfonamide 1A'Cs
1081 CH2CHSCHCH2 Divinyl sulfide   
1082 CH3CH2COOH Propanoic Acid 1A'Cs
1083 HCOOC2H5 Ethyl formate 1A'Cs
1084 C2H6O2S Dimethyl sulfone 1A1C2v
1085 C4H8S Thiophene, tetrahydro- 1AC1
1086 C4H10O 1-Butanol 1A'Cs
1087 C4H10O Ethoxy ethane 1A1C2v
1088 C4H10O Methyl propyl ether 1AC1
1089 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1090 C4H9SH 1-Butanethiol   
1091 BrONO2 Bromine nitrate 1A'Cs
1092 SO2F2 Sulfuryl fluoride 1A1C2v
1093 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1094 CF2Cl2 difluorodichloromethane 1A1C2v
1095 TiF4 Titanium tetrafluoride 1A1Td
1096 CF3Br Bromotrifluoromethane 1A1C3v
1097 GeF4 Germanium tetrafluoride 1A1Td
1098 CCl4 Carbon tetrachloride 1A1Td
1099 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1100 CBrCl2F bromodichlorofluoromethane   
1101 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1102 CBr2ClF dibromochlorofluoromethane   
1103 CBr2Cl2 dibromodichloromethane 1A1C2v
1104 CFBr3 fluorotribromomethane 1A1C3v
1105 CBr3Cl tribromochloromethane 1A1C3v
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 C2HF3+ Trifluoroethylene cation 2A"Cs
1113 HClO4 perchloric acid 1ACs
1114 CF3OH trifluoromethanol 1A'Cs
1115 CH2ClCCCl 1,3-dichloropropyne   
1116 CHCl2CCH 3,3-dichloropropyne   
1117 CHCl2CHO dichloroacetaldehyde   
1118 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1119 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1120 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1121 SiCl3CH3 methyltrichlorosilane 1A1C3v
1122 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1123 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1124 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1125 CH2FCH2CH2F 1,3-difluoropropane   
1126 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1127 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1128 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1129 C2H2N2O Furazan   
1130 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1131 NH3BF3 Amminetrifluoroboron 1A1C3v
1132 C6H2 hexatriyne 1ΣgD∞h
1133 C6H5- phenyl anion 1A1C2v
1134 C6H6 Prismane   
1135 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1136 C6H6 Benzene 1A1gD6h
1137 C6H6 Benzvalene 1A1C2v
1138 C6H6 Dewar Benzene   
1139 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1140 C6H6 Trimethylenecycopropane 1A'D3h
1141 C6H7+ benzene, protonated 1A1C2v
1142 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1143 C6H10 1,5-Hexadiene 1AgC2
1144 C6H10 3-Hexyne 1A1C2v
1145 C6H12 (E)-hex-3-ene 1AGCi
1146 C6H12 (Z)-hex-3-ene 1AC2
1147 C6H12 2,3-dimethylbut-1-ene 1A'C2
1148 C6H12 hex-1-ene 1A'Cs
1149 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1150 C4H2N2 Fumaronitrile 1AgC2h
1151 C5H6N+ Pyridinium 1A1C2v
1152 Na2CO3 Sodium Carbonate 1A1C2v
1153 MgSO4 Magnesium Sulfate 1A1C2v
1154 C3H2O3 vinylene carbonate   
1155 C2H2O4 Oxalic Acid 1AgC2h
1156 C2H4N2S2 Ethanedithioamide 1AGC2h
1157 C2H4CO3 Ethylene carbonate 1A1C2v
1158 C2H4CO3 Ethylene carbonate 1AC2
1159 C2H4O4 Formic acid dimer 1AGC2h
1160 C5H6O 2H-Pyran   
1161 C5H6O Pentadienal   
1162 C4H6O2 γ–Butyrolactone 1AC1
1163 C3H6O3 1,3,5-Trioxane 1A1C1
1164 C3H6S3 1,3,5-Trithiane 1A1C3v
1165 C4H7NO Ethoxyacetonitrile 1A'Cs
1166 C5H8O Cyclopentanone 1AC2
1167 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1168 C4H8O2 Ethyl acetate 1A'Cs
1169 C5H10O 2-methylbutyraldehyde 1AC1
1170 C5H10O 3-Pentanone 1A1C2v
1171 C4F2 difluorobutadiyne   
1172 ClCOClCO Oxalyl chloride 1AGC2h
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 PF5 Phosphorus pentafluoride 1A1'D3h
1182 SF5 Sulfur pentafluoride 2A1C4v
1183 SF5+ pentafluoro sulfur cation 1A1'D3h
1184 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1185 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1186 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1187 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1188 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1189 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1190 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1191 C4H8O2 Butanoic acid 1AC1
1192 C7H7 cycloheptatrienyl radical 2A2C2v
1193 C7H7+ cycloheptatrienyl cation 1A1'D7h
1194 C7H14 cycloheptane 1AC2
1195 CH(CN)3 tricyanomethane   
1196 HN=C=C(CN)2 Dicyanoketenimine   
1197 C5H4O2 furfural 1A'OCCO cis
1198 C5H4O2 furfural 1A'OCCO trans
1199 C6H6O 2,5-Cyclohexadienone 1A1C2v
1200 C5H8O2 Acetylacetone 1AC2
1201 C7H10 Norbornene   
1202 C6H12O Oxepane   
1203 F2CCCF2 tetrafluoroallene   
1204 CF3COO- trifluoro acetate anion 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 C8H8 cubane 1A1GOh
1213 S4N4 Tetrasulfur tetranitride   
1214 C6H5CHO benzaldehyde 1A'Cs
1215 C5H9NO2 Proline 1AC1
1216 C6H12O2 Hexanoic acid 1A1Cs
1217 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1218 C4F4 tetrafluorcyclobutadiene 1AGC2h
1219 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1220 C2Cl6 hexachloroethane 1A1gD3d
1221 C6H4F2 1,4-difluorobenzene 1AgD2h
1222 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1223 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1224 C6H4Cl2 1,4-dichlorobenzene   
1225 C6H5NO nitrosobenzene 1A'Cs
1226 C9H12 n-propyl benzene 1A'Cs
1227 C(CN)4 tetracyanomethane 1A1Td
1228 C3H3N3O3 cyanuric acid 1A1'D3h
1229 C3F6 hexafluoropropene   
1230 C10H8 Azulene 1A1C2v
1231 C10H8 naphthalene 1AgD2h
1232 C10H10 bullvalene   
1233 C10H22 Decane 1AGC2h
1234 C4F6 perfluorobutadiene 1AC2
1235 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1236 B12H12-- Dodecahydrododecaborate(2-)   
1237 C12H8 biphenylene 1AgD2h
1238 S2F10 disulphur decafluoride   
1239 C13H10 Fluorene   
1240 C14H14 Bibenzyl 1AC2
1241 C6H5COC6H5 benzophenone 1AC2
1242 C19H16 Triphenylmethane 1AC3
1243 C24H12 Coronene 1A1GD6h
1244 C60 Buckminsterfullerene 1AGIh

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 Na- Sodium atom anion na-  
11 K Potassium atom k  
12 K- Potassium atom anion k-  
13 K+ Potassium atom cation k+  
14 Cu Copper atom cu  
15 Cu- Copper atom anion cu-  
16 Cu+ Copper atom cation cu+  
17 LiH- lithium hydride anion lih-  
18 NaH- sodium hydride anion nah-  
19 KH Potassium hydride kh  
20 KH+ Potassium hydrogen cation kh+  
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 CaH Calcium monohydride cah  
34 CaH+ Calcium monohydride cation cah+  
35 ZnH Zinc monohydride znh  
36 CaH2 Calcium Hydride cah2  
37 ZnH2 Zinc hydride znh2  
38 B- Boron atom anion b-  
39 BH- boron monohydride anion bh-  
40 BH+ boron monohydride cation bh+  
41 AlH aluminum monohydride alh  
42 AlH- aluminum monohydride anion alh-  
43 AlH+ aluminum monohydride cation alh+  
44 BH2 boron dihydride bh2  
45 AlH2 aluminum dihydride alh2  
46 AlH2- aluminum dihydride anion alh2-  
47 AlH2+ aluminum dihydride cation alh2+  
48 BH3- boron trihydride anion bh3-  
49 AlH3+ aluminum trihydride cation alh3+  
50 AlH4- Aluminum tetrahydride anion alh4-  
51 C- Carbon atom anion c-  
52 Ti Titanium atom ti  
53 Ti- Titanium atom anion ti-  
54 Ti+ Titanium atom cation ti+  
55 Sn Tin atom sn  
56 Sn+ Tin cation sn+  
57 CH- methylidyne anion ch-  
58 CH+ Methylidyne cation ch+  
59 SiH2- silicon dihydride anion sih2-  
60 SiH2+ silicon dihydride cation sih2+  
61 SiH3- Silyl anion sih3-  
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 LiK Lithium Potassium lik  
116 NaK Sodium Potassium nak  
117 NaK+ Sodium Potassium diatomic cation nak+  
118 K2 Potassium diatomic k2  
119 Cu2 Copper diatomic cu2  
120 Be2- Beryllium diatomic anion be2-  
121 Be2+ Beryllium diatomic cation be2+  
122 Mg2- magnesium diatomic anion mg2-  
123 Mg2+ magnesium diatomic cation mg2+  
124 Ca2 Calcium diatomic ca2  
125 B2- Boron diatomic anion b2-  
126 Al2 Aluminum diatomic al2  
127 Al2- aluminum diatomic anion al2-  
128 Al2+ aluminum diatomic cation al2+  
129 CaC Calcium monocarbide cac  
130 BC- boron monocarbide anion bc-  
131 BC+ boron monocarbide cation bc+  
132 C2- carbon diatomic anion c2-  
133 SiC- silicon monocarbide anion sic-  
134 SiC+ silicon monocarbide cation sic+  
135 Si2 Silicon diatomic si2  
136 Si2- silcon diatomic anion si2-  
137 Si2+ silcon diatomic cation si2+  
138 C2H+ Ethynyl cation c2h+  
139 ZnCH2 Zinc methylene znch2  
140 CCH2 vinylidene vinylidene  
141 CuCH3 monomethyl copper cuch3  
142 ZnCH3 Zinc monomethyl znch3  
143 CH3CH methylmethylene ch3ch  
144 CH2SiH2 silaethylene ch2sih2  
145 C2H5+ Ethyl cation c2h5+  
146 CH3SiH3 methyl silane ch3sih3  
147 GeH3CH3 methyl germane geh3ch3  
148 LiN+ Lithium Nitride cation lin+  
149 BeN- Beryllium mononitride anion ben-  
150 BN- boron nitride anion bn-  
151 AlN- aluminum mononitride anion aln-  
152 AlN+ aluminum mononitride cation aln+  
153 BN+ boron nitride cation bn+  
154 AlN Aluminum nitride aln  
155 CN+ Cyano cation cn+  
156 CP Carbon monophosphide cp  
157 CP- carbon monophosphide anion cp-  
158 CP+ carbon monophosphide cation cp+  
159 SiN Silicon nitride sin  
160 SiN- silicon mononitride anion sin-  
161 SiN+ silicon mononitride cation sin+  
162 SiP- Silicon monophosphide anion sip-  
163 SiP+ Silicon monophosphide cation sip+  
164 TiN Titanium mononitride tin  
165 PN- phosphorus nitride anion pn-  
166 PN+ phosphorus nitride cation pn+  
167 P2- phosphorus diatomic anion p2-  
168 P2+ phosphorus diatomic cation p2+  
169 SbN Antimony nitride sbn  
170 As2 Arsenic diatomic as2  
171 HNB hydrogen nitrogen boron hnb  
172 HNC hydrogen isocyanide hnc  
173 HCP Phosphaethyne hcp  
174 NNH Dinitrogen monohydride nnh  
175 HPO Hydrogen phosphorus oxide hpo  
176 HPO+ Hydrogen phosphorus oxide cation hpo+  
177 CNH2+ N-protonated hydrogen isocyanide cnh2+  
178 H2CN+ hydrocyanonium cation h2cn+  
179 HCNH+ N-protonated HCN hcnh+  
180 P2H4 Diphosphine p2h4  
181 CH3PH2 Methyl phosphine ch3ph2  
182 CH3NH3+ protonated methylamine ch3nh3+  
183 LiO- lithium oxide anion lio-  
184 LiO+ lithium oxide cation lio+  
185 NaO- sodium oxide anion nao-  
186 NaO+ sodium oxide cation nao+  
187 KO Potassium monoxide ko  
188 KO+ Potassium monoxide cation ko+  
189 CuO Copper Monoxide cuo  
190 BeO- Beryllium monoxide anion beo-  
191 BeS beryllium sulfide bes  
192 MgO magnesium oxide mgo  
193 MgO- magnesium oxide anion mgo-  
194 MgO+ magnesium oxide cation mgo+  
195 CaO Calcium monoxide cao  
196 MgS magnesium sulfide mgs  
197 MgS- magnesium sulfide anion mgs-  
198 MgS+ magnesium sulfide cation mgs+  
199 CaS Calcium sulfide cas  
200 ZnO zinc monoxide zno  
201 ZnS Zinc sulfide zns  
202 BeS- Beryllium monosulfide anion bes-  
203 BeS+ Beryllium monosulfide cation bes+  
204 BO- boron monoxide anion bo-  
205 AlO Aluminum monoxide alo  
206 AlO- Aluminum monoxide anion alo-  
207 AlO+ aluminum monoxide cation alo+  
208 BS boron sulfide bs  
209 BS- boron monosulfide anion bs-  
210 BS+ boron monosulfide cation bs+  
211 AlS Aluminum sulfide als  
212 AlS- aluminum monosulfide anion als-  
213 AlS+ aluminum monosulfide cation als+  
214 BO+ boron monoxide cation bo+  
215 CS carbon monosulfide cs  
216 CS- carbon monosulfide anion cs-  
217 CS+ carbon monosulfide cation cs+  
218 SiO- silicon monoxide anion sio-  
219 SiO+ silicon monoxide cation sio+  
220 SiS- silicon monosulfide anion sis-  
221 SiS+ silicon monosulfide cation sis+  
222 CSe- Carbon monoselenide anion cse-  
223 CSe+ Carbon monoselenide cation cse+  
224 NS+ nitrogen sulfide cation ns+  
225 PO- phosphorus monoxide anion po-  
226 PO+ phosphorus monoxide cation po+  
227 PS- phosphorus monosulfide anion ps-  
228 PS+ phosphorus monosulfide cation ps+  
229 AsO Arsenic monoxide aso  
230 SO- sulfur monoxide anion so-  
231 S2- sulfur diatomic anion s2-  
232 S2+ sulfur diatomic cation s2+  
233 SeO- selenium monoxide anion seo-  
234 SeO+ selenium monoxide cation seo+  
235 SeS Selenium monosulfide ses  
236 SeS- selenium monosulfide anion ses-  
237 SeS+ selenium monosulfide cation ses+  
238 TeO Tellurium monoxide teo  
239 Se2- selenium diatomic anion se2-  
240 Se2+ selenium diatomic cation se2+  
241 Te2 Tellurium diatomic te2  
242 NaOH sodium hydroxide naoh  
243 KOH Potassium hydroxide koh  
244 MgOH magnesium hydroxide mgoh  
245 CaOH Calcium monohydroxide caoh  
246 HCS Thioformyl radical hcs  
247 HCS- Thioformyl anion hcs-  
248 HCS+ Thioformyl cation hcs+  
249 HNO- Nitrosyl hydride anion hno-  
250 HNS Sulfur imide hns  
251 HNS- Sulfur imide anion hns-  
252 HO2- Hydroperoxy anion ho2-  
253 CH3O Methoxy radical ch3o  
254 CH3S thiomethoxy ch3s  
255 H3O2+ hydrogen peroxide, protonated h3o2+  
256 CH3SeH Methane selenol ch3seh  
257 H2ONH3 Water Ammonia Dimer h2onh3  
258 LiCl- lithium chloride anion licl-  
259 LiCl+ lithium chloride cation licl+  
260 NaF- sodium fluoride anion naf-  
261 KF Potassium Fluoride kf  
262 NaCl- sodium chloride anion nacl-  
263 NaCl+ sodium chloride cation nacl+  
264 KCl Potassium Chloride kcl  
265 CuF Copper monofluoride cuf  
266 LiBr- lithium bromide anion libr-  
267 LiBr+ lithium bromide cation libr+  
268 CuCl Copper monochloride cucl  
269 NaBr Sodium Bromide nabr  
270 NaBr- sodium bromide anion nabr-  
271 NaBr+ sodium bromide cation nabr+  
272 KBr Potassium Bromide kbr  
273 LiI Lithium Iodide lii  
274 NaI Sodium Iodide nai  
275 KI Potassium Iodide ki  
276 LiF- lithium fluoride anion lif-  
277 BeF Beryllium monofluoride bef  
278 BeF+ Beryllium monofluoride cation bef+  
279 BeCl beryllium monochloride becl  
280 MgF Magnesium monofluoride mgf  
281 MgF- magnesium fluoride anion mgf-  
282 CaF Calcium monofluoride caf  
283 MgCl magnesium monochloride mgcl  
284 MgCl- magnesium monochloride anion mgcl-  
285 MgCl+ magnesium monochloride cation mgcl+  
286 CaCl calcium monochloride cacl  
287 ZnF- Zinc monofluoride anion znf-  
288 ZnF+ Zinc monofluoride cation znf+  
289 ZnCl Zinc monochloride zncl  
290 CaBr Calcium monobromide cabr  
291 BeCl- beryllium monochloride anion becl-  
292 BeCl+ beryllium monochloride cation becl+  
293 BF- Boron monofluoride anion bf-  
294 BF+ Boron monofluoride cation bf+  
295 AlF- Aluminum monofluoride anion alf-  
296 AlF+ Aluminum monofluoride cation alf+  
297 BCl boron monochloride bcl  
298 BCl- boron monochloride anion bcl-  
299 BCl+ boron monochloride cation bcl+  
300 AlCl- aluminum monochloride anion alcl-  
301 AlCl+ aluminum monochloride cation alcl+  
302 AlI Aluminum monoiodide ali  
303 CF- carbon monofluoride anion cf-  
304 CF+ carbon monofluoride cation cf+  
305 CCl carbon monochloride ccl  
306 CCl- carbon monochloride anion ccl-  
307 CCl+ carbon monochloride cation ccl+  
308 SiCl- silicon monochloride anion sicl-  
309 SiCl+ silicon monochloride cation sicl+  
310 NF nitrogen fluoride nf  
311 NF- nitrogen monofluorine anion nf-  
312 NF+ nitrogen monofluoirde cation nf+  
313 NCl- nitrogen monochloride anion ncl-  
314 NCl+ nitrogen monochloride cation ncl+  
315 PF phosphorus monofluoride pf  
316 PF- phosphorus monofluoride anion pf-  
317 PF+ phosphorus monofluoride cation pf+  
318 PCl phosphorus chloride pcl  
319 PCl- phosphorus monochloride anion pcl-  
320 PCl+ phosphorus monochloride cation pcl+  
321 SbF Antimony monofluoride sbf  
322 SbCl Antimony monochloride sbcl  
323 FO- flourine oxide anion fo-  
324 FO+ fluorine monoxide cation fo+  
325 ClO- chlorine monoxide anion clo-  
326 SF- sulfur monofluoride anion sf-  
327 SCl- sulfur monochloride anion scl-  
328 IO Iodine monoxide io  
329 ClF- clorine monofluoride anion clf-  
330 BrF- bromine fluoride anion brf-  
331 BrF+ bromine fluoride cation brf+  
332 BrCl- bromine chloride anion brcl-  
333 BrCl+ bromine chloride cation brcl+  
334 IF Iodine monofluoride if  
335 ICl Iodine monochloride icl  
336 IBr Iodine monobromide ibr  
337 I2 Iodine diatomic i2  
338 I2+ Iodine diatomic cation i2+  
339 DOCl Hypochlorous acid-d docl  
340 HOI Hypoiodous acid hoi  
341 FHF Hydrogen difluoride fhf  
342 NH2F monofluoroamine nh2f  
343 H2F2 Hydrogen fluoride dimer h2f2  
344 CH3I methyl iodide ch3i  
345 SiH3I Silyl Iodide sih3i  
346 Ne2 Neon diatomic ne2  
347 C3+ carbon trimer cation c3+  
348 C3H3 Propargyl radical propargyl  
349 C3H3- Propargyl anion c3h3-  
350 C3H3+ cyclopropenyl cation cpr+  
351 C3H3+ Propargyl cation c3h3+  
352 Zn(CH3)2 dimethyl zinc dmz  
353 SiH2(CH3)2 dimethylsilane dms  
354 KCN Potassium cyanide kcn  
355 CuCN Copper cyanide cucn  
356 N3- azide anion n3-  
357 HCNN diazomethyl radical hcnn  
358 CH2N2 diazirine ch2n2  
359 CH2NN diazomethane ch2nn  
360 CH3NC methyl isocyanide ch3nc  
361 NHCHNH2 aminomethanimine cn2h4  
362 C2H5N Aziridine c2h5n  
363 CH2CHNH2 aminoethene aminoethene  
364 CH2NCH3 N-methylmethanimine nmm  
365 NH2BHNH2 diaminoborane nh2bhnh2  
366 CH3NHCH3 Dimethylamine ch3nhch3  
367 NH2CH2NH3+ diaminoethane, protonated pdam  
368 CNO- fulminate cno-  
369 NCO- cyanate nco-  
370 SCN thiocyanato radical scn  
371 SCN- thiocyanide anion scn-  
372 BO2 Boron dioxide bo2  
373 BO2- Boron dioxide anion bo2-  
374 BO2+ Boron dioxide cation bo2+  
375 N2O+ Nitrous oxide cation n2o+  
376 OCS+ Carbonyl sulfide cation cos+  
377 SiO2 silicon dioxide sio2  
378 CS2+ Carbon disulfide cation cs2+  
379 SCTe Carbon sulfide Telluride scte  
380 NO2- Nitrogen dioxide anion no2-  
381 PO2 Phosphorus dioxide po2  
382 PO2- Phosphorus dioxide anion po2-  
383 PO2+ Phosphorus dioxide cation po2+  
384 O3- Ozone anion o3-  
385 O3+ Ozone cation o3+  
386 SO2- Sulfur dioxide anion so2-  
387 SO2+ Sulfur dioxide cation so2+  
388 TeO2 Tellurium Dioxide teo2  
389 CS2H+ Carbon disulfide, protonated cs2h+  
390 HNCO Isocyanic acid hnco  
391 HOCN cyanic acid hocn  
392 HCO2- formate anion hco2-  
393 HNNO nitrosoazane hnno  
394 HOCO+ Hydrocarboxyl cation hoco+  
395 HNO2 Nitrous acid hno2  
396 HNO2+ nitrous acid cation hno2+  
397 CH2CO+ Ketene cation ch2co+  
398 HCCOH ethynol hccoh  
399 CH2O2 Dioxirane diox  
400 CH2CHO Vinyloxy radical ch2cho  
401 CH3CO Acetyl radical ch3co  
402 CH3CO- Acetyl anion ch3co-  
403 CH3CO+ acetyl cation ch3co+  
404 CH2OOH CH2OOH radical ch2ooh  
405 CH3OO methylperoxy radical ch3oo  
406 CH3OO- methylperoxy anion ch3oo-  
407 CH3OO+ methylperoxy cation ch3oo+  
408 CH2CHOH ethenol ch2choh  
409 NH3CHO+ Formamide, N-Protonated nh3cho+  
410 CH3OOH Methyl peroxide ch3ooh  
411 H2OH2CO water formaldehyde dimer h2oh2co  
412 CH3CH2O Ethoxy radical ethoxy  
413 CH3OCH2 methoxymethyl radical ch3och2  
414 CH3OHH2O methanol water dimer ch3ohh2o  
415 H2OCH3OH water methanol dimer h2och3oh  
416 ZnF2 Zinc difluoride znf2  
417 FCN Cyanogen fluoride fcn  
418 ClCN chlorocyanogen clcn  
419 ICN Cyanogen iodide icn  
420 MgCl2 Magnesium dichloride mgcl2  
421 CaCl2 Calcium Chloride cacl2  
422 ZnCl2 Zinc dichloride zncl2  
423 CaBr2 Calcium dibromide cabr2  
424 CaF2 Calcium difluoride caf2  
425 BrNO Nitrosyl bromide brno  
426 INO Nitrosyl iodide ino  
427 CF2- Difluoromethylene anion cf2-  
428 CF2+ Difluoromethylene cation cf2+  
429 CCl2 dichloromethylene ccl2  
430 CCl2- dichloromethylene anion ccl2-  
431 CCl2+ dichloromethylene cation ccl2+  
432 SiCl2 Dichlorosilylene sicl2  
433 FOO Dioxygen monofluoride radical foo  
434 ClOO chloroperoxy radical cloo  
435 ClOO+ chloroperoxy cation cloo+  
436 OClO+ Chlorine dioxide cation oclo+  
437 ClS2 Sulfur chloride cls2  
438 NF2 Difluoroamino radical nf2  
439 NF2+ Difluoroamino cation nf2+  
440 F2O Difluorine monoxide f2o  
441 SF2+ sulfur difluoride cation sf2+  
442 Cl2O Dichlorine monoxide cl2o  
443 BrOCl Bromine hypochlorite brocl  
444 BrOBr Bromine oxide brobr  
445 I3- triiodide i3-  
446 HCCF+ fluoroacetylene cation hccf+  
447 HFCO formyl fluoride hfco  
448 COHCl Formyl chloride cohcl  
449 COHBr Formyl bromide cohbr  
450 BHF2 Difluoroborane bhf2  
451 BHCl2 Borane, dichloro- bhcl2  
452 HOClO Chlorous acid hoclo  
453 CH2FCl fluorochloromethane ch2fcl  
454 CH2FI fluoroiodomethane ch2fi  
455 CH2ClI chloroiodomethane ch2cli  
456 CH2BrI bromoiodomethane ch2bri  
457 CH2I2 Diiodomethane ch2i2  
458 CH2CHF+ fluoroethene cation ch2chf+  
459 C2H3Cl Ethene, chloro- ch2chcl  
460 C2H3Br vinyl bromide c2h3br  
461 C2H3I Vinyl iodide c2h3i  
462 CH3OCl methyl hypochlorite ch3ocl  
463 C2H5F fluoroethane c2h5f  
464 CH3CH2Cl Ethyl chloride c2h5cl  
465 CH3SiFH2 fluoromethylsilane ch3sifh2  
466 C2H5I Ethyl iodide c2h5i  
467 XeF2 Xenon difluoride xef2  
468 C4+ Carbon tetramer cation c4+  
469 C2H3CCH 1-Buten-3-yne c2h3cch  
470 H2CCCCH2 Butatriene h2cccch2  
471 C4H6 Cyclobutene c822355  
472 C4H6 Methylenecyclopropane c6142730  
473 CH2CCHCH3 1,2-Butadiene butad12  
474 CH3CCCH3 2-Butyne c503173  
475 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
476 CH3CHCHCH3 2-Butene, (E)- bute2e  
477 CH3CHCHCH3 2-Butene, (Z)- bute2z  
478 B(CH3)3 trimethylborane bme3  
479 Al(CH3)3 trimethyl aluminum tma  
480 C(CH3)3 Tert-butyl radical tbutyl  
481 CH2CH(CH3)2 Isobutyl radical isobutyl  
482 CH3CHCH2CH3 2-Butyl radical butyl2  
483 CH3CH(CH3)CH3 Isobutane isobutane  
484 SiH(CH3)3 trimethylsilane trimsi  
485 C2N2+ Cyanogen cation c2n2+  
486 P4 Phosphorus tetramer p4  
487 HCCCN Cyanoacetylene hcccn  
488 C3H3N acrylonitrile ch2chcn  
489 C3H7N Cyclopropylamine cpram  
490 C3H7N Azetidine azet  
491 C2H8N2 Ethylenediamine ethdiam  
492 CH3NHNHCH3 dimethyl hydrazine dmh  
493 CH3CH(NH2)CH3 2-Propanamine pram2  
494 N(CH3)3 Trimethylamine trimeam  
495 As(CH3)3 trimethyl arsine tmas  
496 Li2O2 dilithium dioxide li2o2  
497 K2O2 dipotassium dioxide k2o2  
498 B2O2 Diboron dioxide b2o2  
499 CO3 Carbon trioxide co3  
500 CO3-- carbonate co3--  
501 NO3 Nitrogen trioxide no3  
502 SO3- Sulfur trioxide anion so3-  
503 SO3+ Sulfur trioxide cation so3+  
504 TeO3 Tellurium trioxide teo3  
505 HSO3 Hydroxysulfonyl radical hso3  
506 C2H2CO cyclopropenone c2h2co  
507 HCCCHO 2-propynal hcccho  
508 C2H2O2+ Ethanedial cation c2h2o2+  
509 H2CO3 Carbonic acid h2co3  
510 H2CS3 thiocarbonic acid h2cs3  
511 CH3COO- acetate anion ch3coo-  
512 CH3ONO Methyl nitrite ch3ono  
513 H3BO3 Boric acid h3bo3  
514 C3H4O 2-Propyn-1-ol c107197  
515 C3H4O allenol c9000071  
516 C3H4O Cyclopropanone cpone  
517 C3H4O Methylketene c6004440  
518 NH2CONH2+ Urea cation urea+  
519 NH2CSNH2 Thiourea thiourea  
520 C2H4O2 1,3-dioxetane c2h4o2  
521 CH3COOH Acetic acid ch3cooh  
522 CH3OCHO methyl formate ch3ocho  
523 CHOCH2OH hydroxy acetaldehyde haa  
524 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
525 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
526 HCOOHH2O Formic acid water dimer hcoohh2o  
527 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
528 CH3CONH2 Acetamide acetamide  
529 C2H5OO ethylperoxy radical c2h5oo  
530 C3H6O Propylene oxide prox  
531 C3H6S Thietane thietane  
532 C3H6S Thiirane, methyl- methiirane  
533 C2H6O2 1,2-Ethanediol ethdiol  
534 CH3OOCH3 dimethylperoxide dmp  
535 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
536 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
537 CH3COHCH3+ acetone, protonated acetoneh+  
538 CH3CHOHCH3 Isopropyl alcohol isoproh  
539 C3H7SH 1-Propanethiol prsh  
540 CH3CHSHCH3 2-Propanethiol isoprsh  
541 CH3SCH2CH3 Ethane, (methylthio)- etsme  
542 H2OCH3OCH3 water dimethylether dimer h2och3och3  
543 Na2F2 Sodium Fluoride Dimer na2f2  
544 Na2Cl2 Disodium dichloride na2cl2  
545 C2F2 difluoroacetylene c2f2  
546 C2Cl2 dichloroacetylene c2cl2  
547 C2Cl2+ dichloroacetylene cation c2cl2+  
548 ClNO2 Nitryl chloride clno2  
549 BrONO Bromine nitrite brono  
550 N2F2 (Z)-Difluorodiazene n2f2_z  
551 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
552 CCl2O Phosgene cl2co  
553 COBr2 Carbonic dibromide cobr2  
554 BF3- Borane, trifluoro- anion bf3-  
555 AlF2Cl Aluminum chloride difluoride alclf2  
556 AlFCl2 Aluminum dichloride fluoride alcl2f  
557 AlCl3 Aluminum trichloride alcl3  
558 AlBr3 Aluminum Bromide albr3  
559 ClO3 Chlorine trioxide clo3  
560 ClO3- chlorate anion clo3-  
561 BrO3- Bromate anion bro3-  
562 CF3 Trifluoromethyl radical cf3  
563 CCl3 Trichloromethyl radical ccl3  
564 CCl3- Trichloromethyl anion ccl3-  
565 CCl3+ Trichloromethyl cation ccl3+  
566 SiCl3 trichlorosilyl radical sicl3  
567 SiCl3+ trichlorosilyl cation sicl3+  
568 FSSF Difluorodisulfane fssf  
569 S2F2 Thio-thionyl fluoride s2f2  
570 SOCl2 thionyl chloride socl2  
571 SeOCl2 selenium oxychloride seocl2  
572 NF3- Nitrogen trifluoride anion nf3-  
573 NF3+ Nitrogen trifluoride cation nf3+  
574 PF3 Phosphorus trifluoride pf3  
575 AsF3 Arsenic trifluoride asf3  
576 PCl3 Phosphorus trichloride pcl3  
577 SbF3 Antimony Trifluoride sbf3  
578 SbCl3 Antimony Trichloride sbcl3  
579 AsBr3 Arsenic tribromide asbr3  
580 NI3 Nitrogen triiodide ni3  
581 PI3 Phosphorus triiodide pi3  
582 ClSSCl Disulfur dichloride s2cl2  
583 BrF3 Bromine trifluoride brf3  
584 IF3 iodone trifluoride if3  
585 CHF2Cl difluorochloromethane chf2cl  
586 CHFCl2 fluorodichloromethane chfcl2  
587 SiHCl3 Trichlorosilane sihcl3  
588 CHF2I difluoroiodomethane chf2i  
589 CHFClI fluorochloroiodomethane chfcli  
590 CHCl2I dichloroiodomethane chcl2i  
591 CHBr3 bromoform chbr3  
592 CHI3 Iodoform chi3  
593 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
594 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
595 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
596 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
597 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
598 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
599 C2H2Br2 1,1-dibromoethene c2h2br2  
600 CH2FCHO Fluoroacetaldehyde ch2fcho  
601 CH3COF Acetyl fluoride ch3cof  
602 CH2ClCHO chloroacetaldehyde ch2clcho  
603 CH3COCl Acetyl Chloride ch3cocl  
604 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
605 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
606 CH2CFCH3 2-fluoropropene 2fpro  
607 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
608 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
609 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
610 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
611 CH3CH2CH2Br n-propyl bromide prbr  
612 CH3CHBrCH3 i-propyl bromide iprbr  
613 C3H9O+ trimethyl oxonium cation c3h9o+  
614 C5H5 cyclopentadienyl radical c5h5  
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 1,3-Pentadiene, (Z)- c1574410  
629 C5H8 1,4-Pentadiene c591935  
630 C5H8 1-pentyne a1pentyne  
631 C5H8 2,3-Pentadiene c591968  
632 C5H8 Cyclobutane, methylene- c1120565  
633 C5H8 Cyclopentene c142290  
634 CH3CCCH2CH3 2-Pentyne 2pentyne  
635 C5H10 1-Butene, 2-methyl- c563462  
636 C5H10 2-Butene, 2-methyl- c513359  
637 C5H10 2-Pentene, (E)- c646048  
638 C5H10 2-Pentene, (Z)- c627203  
639 C5H10 Cyclopentane c287923  
640 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
641 CH2CHCH2CH2CH3 1-pentene pentene  
642 C5H11 2-Methylbut-2-yl radical c4348350  
643 C5H12 Butane, 2-methyl- buta2  
644 C5H12 Pentane pentane  
645 C5H12 Propane, 2,2-dimethyl- neopentane  
646 Si(CH3)4 tetramethylsilane tms  
647 N2O3 Dinitrogen trioxide n2o3  
648 C3H2N2 Malononitrile c3h2n2  
649 C2H3N3 1H-1,2,4-Triazole c288880  
650 C3H4N2 1H-Pyrazole 1hpyraz  
651 C4H5N (E)-2-Butenenitrile c627269  
652 C4H5N (Z)-2-Butenenitrile c1190767  
653 C4H5N 2H-pyrrole pyrrole2  
654 C4H5N 3H-pyrrole pyrrole3  
655 C4H5N Cyclopropanecarbonitrile c5500210  
656 CH2CHCH2CN Allylcyanide ch2chch2cn  
657 C3H6N2 3-Aminopropionitrile c151188  
658 C5H8 Bicyclo[2.1.0]pentane c185944  
659 C5H8 Spiropentane c157404  
660 C4H9N Cyclobutylamine cbam  
661 C4H9N Pyrrolidine pyrrolidine  
662 C3H10N2 1,2-Diaminopropane diampr12  
663 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
664 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
665 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
666 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
667 C3O2+ Carbon suboxide cation c3o2+  
668 CaCO3 Calcium Carbonate caco3  
669 PO4--- phosphate po4---  
670 SO4-- sulfate so4--  
671 HSO4- bisulfate anion hso4-  
672 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
673 CHOCOOH oxo acetic acid oaa  
674 H2SO4 Sulfuric acid h2so4  
675 CH3C(O)OO acetyl peroxy radical ch3coo2  
676 CH3NO3 Methyl nitrate ch3no3  
677 H3PO4 Phosphoric Acid h3po4  
678 C4H4O+ Furan cation furan+  
679 C4H4S Thiophene furans  
680 C3H4O2 β–Propiolactone beta  
681 C3H4O2 2-Propenoic acid propenoic2  
682 C3H4O2 propanedial propanedial  
683 C3H4O2 propenalol propenalol  
684 C2H4O3 trioxolane124 triox  
685 CH2CHCONH2 Acrylamide c79061  
686 CH5N3S Hydrazinecarbothioamide c79196  
687 H2NCH2COOH Glycine glycine  
688 C4H6O cis-2-butenal butenal2c  
689 C4H6O Cyclobutanone cbutone  
690 C4H6O Furan, 2,3-dihydro- furan23h  
691 C4H6O Furan, 2,5-dihydro- furan25h  
692 CH2CHOCHCH2 Vinyl ether vinylether  
693 CHOCHCHCH3 2-Butenal butenal2  
694 C4H6S Thiophene, 2,3-dihydro- thiop23h  
695 C4H6S Thiophene, 2,5-dihydro- thiop25h  
696 C2H6N2O Urea, methyl- c598505  
697 C3H6O2 1,3-Dioxolane dioxolane  
698 CH3COOCH3 methyl acetate aame  
699 CH3SSSCH3 dimethyl trisulfide c2h6s3  
700 C3H7NO dimethylformamide dmf  
701 C3H7NO Propanamide propanam  
702 C2H3OC2H5 Ethene, ethoxy- c109922  
703 C4H8O Cyclobutanol c2919235  
704 C4H8O Furan, tetrahydro- thf  
705 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
706 CH3COCH2CH3 2-Butanone buta2one  
707 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
708 CHOCH2CH2CH3 Butanal butanal  
709 C3H8O2 1,3-Propanediol c504632  
710 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
711 C3H8O2 Methane, dimethoxy- c109875  
712 C3H8O2 Propylene glycol c57556  
713 C3H8S2 1,3-Propanedithiol c109808  
714 C4H10O 1-Propanol, 2-methyl- c78831  
715 C4H10O 2-Butanol, (.+/-.)- butanol2  
716 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
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 ClONO2 Chlorine nitrate clono2  
725 TiCl4 Titanium tetrachloride ticl4  
726 ClO4- perchlorate anion clo4-  
727 BF4- tetrafluoroboron anion bf4-  
728 ClFO3 Perchloryl fluoride clfo3  
729 SO2Cl2 Sulfuryl chloride so2cl2  
730 F3NO Nitrogen trifluoride oxide f3no  
731 F3PO Phosphoryl fluoride pf3o  
732 Cl3PO Phosphoryl chloride pcl3o  
733 CF4 Carbon tetrafluoride cf4  
734 SiF4 Silicon tetrafluoride sif4  
735 CFCl3 Trichloromonofluoromethane cfcl3  
736 CCl4+ Carbon tetrachloride cation ccl4+  
737 SiCl4 Silane, tetrachloro- sicl4  
738 CF3I trifluoroiodomethane cf3i  
739 CBrCl3 Methane, bromotrichloro- cbrcl3  
740 GeCl4 Germanium Tetrachloride gecl4  
741 CCl3I trichloroiodomethane ccl3i  
742 CFClBrI fluorochlorobromoiodomethane cfclbri  
743 CF2I2 difluorodiiodomethane cf2i2  
744 CBr4 Carbon tetrabromide cbr4  
745 CCl2I2 dichlorodiiodomethane ccl2i2  
746 CBr3I tribromoiododmethane cbr3i  
747 CI4 tetraiodomethane ci4  
748 SiI4 silicon tetraiodide sii4  
749 C2HF3 Trifluoroethylene c2hf3  
750 CHClCCl2 Trichloroethylene chclccl2  
751 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
752 HSO3F Fluorosulfonic acid hso3f  
753 CHClCCHCl 1,3-dichloroallene chclcchcl  
754 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
755 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
756 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
757 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
758 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
759 NH3BCl3 Amminetrichloroboron nh3bcl3  
760 C3H5ClO Oxirane, (chloromethyl)- c106898  
761 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
762 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
763 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
764 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
765 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
766 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
767 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
768 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
769 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
770 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
771 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
772 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
773 C4H9F 1-fluorobutane butaf1  
774 CH3CHFCH2CH3 2-fluorobutane butaf2  
775 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
776 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
777 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
778 XeF4 Xenon tetrafluoride xef4  
779 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
780 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
781 C6H4 Benzyne benzyne  
782 C6H5 phenyl phenyl  
783 C6H6 2,4-Hexadiyne hexadiyne  
784 C6H6 3,4-Dimethylenecyclobutene cb34m  
785 C6H6+ Benzene cation c6h6+  
786 C6H8 (E)-hexa-1,3,5-triene c821078  
787 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
788 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
789 C6H8 1,3-Cyclohexadiene cyhexadiene13  
790 C6H8 1,4-Cyclohexadiene cyhexadiene14  
791 C6H8 3-Methylenecyclopentene c930267  
792 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
793 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
794 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
795 C6H10 1,3-Hexadiene, (E)- hexdi13e  
796 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
797 C6H10 1,4-Hexadiene, (E)- hexdi14t  
798 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
799 C6H10 1-Butyne, 3,3-dimethyl- c917920  
800 C6H10 1-Hexyne hexyne1  
801 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
802 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
803 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
804 C6H10 2-Hexyne c764352  
805 C6H10 cyclohexene cyclohexene  
806 C6H10 Cyclopentene, 1-methyl- c693890  
807 C6H10 Cyclopentene, 3-methyl- c1120623  
808 C6H10 Cyclopentene, 4-methyl- c1759815  
809 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
810 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
811 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
812 C6H12 (E)-2-Hexene e2hexene  
813 C6H12 (E)-3-methylpent-2-ene c616126  
814 C6H12 (Z)-3-methylpent-2-ene c922623  
815 C6H12 (Z)-hex-2-ene z2hexene  
816 C6H12 2,3-dimethyl-but-2-ene tmeet  
817 C6H12 3-methylenepentane c760214  
818 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
819 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
820 C6H12 Cyclohexane cyclohexane  
821 C6H12 Cyclopentane, methyl- c96377  
822 C6H12 Ethylcyclobutane c4806615  
823 C6H14 Butane, 2,2-dimethyl- buta22  
824 C6H14 Butane, 2,3-dimethyl- buta23  
825 C6H14 Hexane hexane  
826 C6H14 Pentane, 2-methyl- penta2  
827 C6H14 Pentane, 3-methyl- penta3  
828 C4N2 2-Butynedinitrile c4n2  
829 C2H2N4 sym-tetrazine ttz  
830 C3H3N3 1,3,5-Triazine triazine135  
831 CH3N5 5-Aminotetrazole c4418615  
832 C4H4N2 1,3-Diazine diazine13  
833 C4H4N2 Pyrazine pyrazine  
834 C4H4N2 Pyridazine pyridazine  
835 C4H4N2 Succinonitrile c110612  
836 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
837 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
838 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
839 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
840 C5H5N E-2,4-pentadienenitrile bdcn  
841 C5H5N Pyridine pyridine  
842 B3N3H6 borazine borazine  
843 C6H6 Fulvene fulvene  
844 C4H6N2 1H-Imidazole, 2-methyl- c693981  
845 C5H7N (E)-2-Pentenenitrile c26294984  
846 C5H7N (E)-3-Pentenenitrile c16529661  
847 C5H7N (Z)-2-Pentenenitrile c25899507  
848 C5H7N 1H-Pyrrole, 1-methyl- c96548  
849 C5H7N Cyclobutanecarbonitrile c4426113  
850 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
851 C5H9N Butanenitrile, 2-methyl- c18936179  
852 C5H9N Pentanenitrile c110598  
853 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
854 C6H10 Bicyclo[3.1.0]hexane c285585  
855 C5H11N Cyclopentanamine cypentam  
856 C5H11N Piperidine piper  
857 C4H12N2 1,2-Butanediamine c4426486  
858 C4H12N2 2-Methyl-1,2-propanediamine c811938  
859 Li2CO3 Lithium Carbonate li2co3  
860 C2O4-- oxalate anion c2o4  
861 N2O4 Dinitrogen tetroxide n2o4  
862 C2H3NO3 Oxamic acid oxamic  
863 C4H4O2 2(5H)-Furanone furanone  
864 C4H4O2 2-Oxetanone, 4-methylene- c674828  
865 C2H4N2O2 Oxalamide oxalamide  
866 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
867 C3H4S3 1,3-Dithiolane-2-thione c822388  
868 C4H5NO 3-Methylisoxazole isox3m  
869 C4H5NO Isoxazole, 5-methyl- c5765446  
870 C4H5NS 4-Methylthiazole c693958  
871 C2H5NO3 Nitric acid, ethyl ester c625581  
872 C5H6O 2-methylfuran furan2m  
873 C5H6O 3-Methylfuran furan3m  
874 C5H6S Thiophene, 2-methyl- c554143  
875 C5H6S Thiophene, 3-methyl- c616444  
876 C4H6O2 2,3-Butanedione c431038  
877 C4H6O2 2-Propenoic acid, methyl ester c96333  
878 C4H6O2 Crotonic Acid crot  
879 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
880 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
881 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
882 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
883 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
884 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
885 C4H6OS Vinyl sulfoxide c1115157  
886 CH6N4S Carbonothioic dihydrazide thiacarb  
887 C2H6N2O2 (E)-Azodioxymethane c37765154  
888 C2H6N2O2 Dimethylnitroamine c4164287  
889 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
890 C2H6O3S Sulfurous acid, dimethyl ester c616422  
891 C4H7NO 2-Pyrrolidinone c616455  
892 C4H7NO Methacrylamide c79390  
893 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
894 HCONH2CN2H4 formamide aminomethanimine dimer d13  
895 C3H7ONO Propyl nitrite prono  
896 CH3CH(CH3)ONO Isopropyl nitrite c541424  
897 CH3CH(NH2)COOH Alanine alanine  
898 CH3NHCH2COOH Sarcosine sarcosine  
899 NH2CH2CH2COOH β–alanine betaalanine  
900 NH2COOC2H5 Urethane urethane  
901 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
902 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
903 C5H8O Methyl cyclopropyl ketone c765435  
904 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
905 NH2CONHC2H5 Urea, ethyl- c625525  
906 C4H8O2 1,3-Dioxane dioxan13  
907 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
908 C4H8O2 1,4-Dioxane dioxan14  
909 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
910 C4H8OS s-Ethyl thioacetate c625605  
911 C3H8O3 1,2,3-Propanetriol glycerin  
912 C3H8O2S (Methylsulfonyl)ethane c594434  
913 C4H9NO Butanamide c541355  
914 C4H9NO Propanamide, 2-methyl- c563837  
915 C5H10O 2-Butanone, 3-methyl- c563804  
916 C5H10O 2H-Pyran, tetrahydro- c142687  
917 C5H10O 2-Pentanone mpk  
918 C5H10O Cyclopentanol c96413  
919 C5H10O Oxetane, 3,3-dimethyl- c6921353  
920 C5H10O Pentanal pal  
921 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
922 C5H10S 3-Ethylthio-1-propene c5296628  
923 C5H10S Cyclopentanethiol c1679078  
924 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
925 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
926 C4H10O2 1,1-Dimethoxyethane c534156  
927 C4H10O2 1,3-Butanediol budiol13  
928 C4H10O2 1,4-Butanediol budiol14  
929 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
930 C4H10OS Diethyl sulfoxide c70291  
931 C4H10S2 1,4-Butanedithiol budisl14  
932 C4H11NO Diethylhydroxylamine c3710847  
933 C5H12O 1-Butanol, 2-methyl- c137326  
934 C5H12O 1-Butanol, 3-methyl- c123513  
935 C5H12O 1-Pentanol pentanol1  
936 C5H12O 2-Butanol, 3-methyl- c598754  
937 C5H12O 2-Pentanol peol2  
938 C5H12O 3-Pentanol pentan3ol  
939 C5H12O Butane, 1-methoxy- meobu  
940 C5H12O Propane, 1-ethoxy- proet  
941 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
942 C5H12S 1-Butanethiol, 2-methyl- c1878188  
943 C5H12S 1-Butanethiol, 3-methyl- c541311  
944 C5H12S 1-Pentanethiol c110667  
945 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
946 C5H12S 2-Butanethiol, 2-methyl- c1679090  
947 C5H12S 2-Butanethiol, 3-methyl- c2084186  
948 C5H12S Butane, 1-(methylthio)- c628295  
949 C5H12S Ethyl propyl sulfide c4110503  
950 C5H12S Propane, 2-(ethylthio)- c5145993  
951 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
952 CF3CN Acetonitrile, trifluoro- cf3cn  
953 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
954 B2F4 Diboron tetrafluoride b2f4  
955 B2Cl4 Diboron tetrachloride b2cl4  
956 C2F4 Tetrafluoroethylene c2f4  
957 C2F4+ Tetrafluoroethylene cation c2f4+  
958 C2FCl3 fluorotrichloroethene c2fcl3  
959 C2Cl4 Tetrachloroethylene c2cl4  
960 AsF5 Arsenic pentafluoride asf5  
961 PCl5 Phosphorus pentachloride pcl5  
962 SbCl5 Antimony pentachloride sbcl5  
963 BrF5 bromine pentafluoride brf5  
964 ClF5 chlorinepentafluoride clf5  
965 IF5 pentafluoroiodine if5  
966 CF3CHO trifluoroacetaldehyde cf3cho  
967 CCl3CHO trichloroacetaldehyde ccl3cho  
968 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
969 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
970 CF3COOH trifluoroacetic acid cf3cooh  
971 C4H3ClO Furan, 2-chloro fur2cl  
972 C4H3ClO Furan,3-chloro fur3cl  
973 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
974 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
975 C4H8Cl2 1,4-Dichlorobutane c110565  
976 C4H8Cl2 Butane, 1,2-dichloro- c616217  
977 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
978 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
979 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
980 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
981 C5H11Cl Pentane, 1-chloro- pencl1  
982 C6H5CH2 benzyl radical benzyl  
983 C6H5CH3 toluene toluene  
984 C7H8 cycloheptatriene cht  
985 C7H8 Norbornadiene norbor  
986 C7H8 Quadricyclane qucy  
987 C7H12 Norbornane nor  
988 C7H16 2-methylhexane 2mhex  
989 C7H16 3-methylhexane hex3m  
990 C7H16 heptane heptane  
991 C6H7N 2-Methylpyridine mp  
992 C6H5NH2 aniline aniline  
993 C6H13N 2-Methylpiperidine pip2m  
994 C6H13N cyclohexanamine cham  
995 C6H15N triethylamine tea  
996 N2O5 Dinitrogen pentoxide n2o5  
997 C4H2O3 Maleic Anhydride malan  
998 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
999 C6H5O phenoxy radical phenoxy  
1000 C5H5NO 2(1H)-Pyridinone c72762006  
1001 C5H5NO 2(3H)-Pyridinone c9000048  
1002 C5H5NO 2(5H)-Pyridinone c9000037  
1003 C5H5NO 2-Pyridinol c109104  
1004 C5H5NO 3(2H)-Pyridinone c9000004  
1005 C5H5NO 3(4H)-Pyridinone c9000026  
1006 C5H5NO 3(6H)-Pyridinone c9000015  
1007 C5H5NO 3-Pyridinol c109002  
1008 C5H5NO 4(1H)-Pryidinone c9000060  
1009 C5H5NO 4(3H)-Pryidinone c9000059  
1010 C5H5NO 4-Pyridinol c626642  
1011 C6H5OH phenol phenol  
1012 C6H6O 2,4-Cyclohexadienone c24599573  
1013 C6H5SH Benzenethiol phsh  
1014 HO2CCHNH2CH2OH Serine serine  
1015 C4H8O2S Sulfolane sulfolane  
1016 CH(C2H3)3 trivinyl methane tvm  
1017 C6H10O cyclohexanone chexo  
1018 C6H12O hexanal c6h12o  
1019 C3H7OC3H7 di-n-propyl ether propr  
1020 CF3COF trifluoroacetyl fluoride cf3cof  
1021 CF3COCl trifluoroacetyl chloride cf3cocl  
1022 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
1023 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
1024 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
1025 CCl3CHCl2 pentachloroethane ccl3chcl2  
1026 C6H5F Fluorobenzene bzf  
1027 C6H5Cl chlorobenzene bzcl  
1028 C6H5Br bromobenzene bzbr  
1029 C6H5CCH phenylacetylene phac  
1030 C8H6 benzocyclobutadiene bcbd  
1031 C8H6 Pentalene pentalene  
1032 C6H5CHCH2 Styrene styrene  
1033 C8H8 cyclooctatetraene cot  
1034 C6H5CH2CH3 Ethylbenzene etbz  
1035 CH3C6H4CH3 meta-xylene mxylene  
1036 CH3C6H4CH3 paraxylene pxylene  
1037 C8H14 Bicyclo[2.2.2]octane bico222  
1038 C8H16 cyclooctane cyclooct  
1039 (CH3)3CC(CH3)3 tetramethylbutane tmb  
1040 C8H18 Octane c8h18  
1041 C6H5CN phenyl cyanide phcn  
1042 C6H12N2 Triethylenediamine ted  
1043 C4O4-- squarate dianion c4o4--  
1044 S8 Octasulfur s8  
1045 C6H4O2 parabenzoquinone pbq  
1046 C4H4N2O2 Uracil uracil  
1047 C6H5OCH3 Anisole anisole  
1048 C6H12O2 Methyl pivalate c598981  
1049 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
1050 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
1051 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
1052 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
1053 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
1054 C2F6 hexafluoroethane c2f6  
1055 IF7 Iodine heptafluoride if7  
1056 C6H4F2 metadifluorobenzene mdfb  
1057 C6H4F2 orthodifluorobenzene odfb  
1058 C9H8 Indene indene  
1059 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
1060 C9H20 Nonane nonane  
1061 C5H4N4 purine purine  
1062 C8H7N Indole indole  
1063 C6H5NO2 Nitrobenzene c6h5no2  
1064 C6H5COOH benzoic acid benzo  
1065 CH3COC6H5 acetophenone acph  
1066 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
1067 C6H3F3 Benzene trifluoride 123 bzf3a  
1068 C8H18O 1-Octanol octanol  
1069 C10H16 adamantane adamantane  
1070 C6N4 Tetracyanoethylene tcne  
1071 C6N4- tetracyanoethylene anion tcne-  
1072 C3F8 perfluoropropane c3f8  
1073 Fe(CO)5 Iron pentacarbonyl ipc  
1074 Fe(C5H5)2 ferrocene fecp2  
1075 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1076 C12H8 Acenaphthylene acenaph  
1077 C12H10 biphenyl biphenyl  
1078 C12H10 Heptalene heptalene  
1079 C6H12O6 Inositol inositol  
1080 C6F6 hexafluorobenzene c6f6  
1081 C14H10 Anthracene anth  
1082 C14H10 Phenanthrene phenanthrene  
1083 C12H10N2 azobenzene azobenzene  
1084 C16H10 Pyrene pyrene  
1085 C18H12 Tetracene tetracene